Gaussian 09 GINC-KIMIK2069 CBGUSER 000288908 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.21489999999983 0 1 AuxInfo=1/0/N:7,8,9,24,22,23,20,21,13,14,16,17,12,11,19,18,10,15,6,4,5,1,2,3/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1/rA:44O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s6;s6;s4;s10;s10;s11;s11;s1s12;s13;s14;s5s16s17;s15;s19;s19;s20;s21;s22s23;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15525.inp" -scrdir="/scratch/" chk=000288908.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 15 5 5 6 10 25 18 7 8 9 26 27 28 29 30 31 32 33 34 11 12 13 14 15 35 16 36 17 37 19 18 38 18 39 20 21 22 40 23 41 24 42 24 43 44 1.2213 1.2198 1.2211 1.5056 1.3867 1.0196 1.4817 1.5413 1.5356 1.5359 1.0959 1.0975 1.0958 1.0984 1.096 1.0951 1.0956 1.0951 1.1007 1.5002 1.3627 1.4012 1.4054 1.4579 1.0931 1.3973 1.0961 1.3934 1.0907 1.5036 1.4013 1.0959 1.4039 1.0951 1.401 1.4021 1.3976 1.0898 1.3976 1.0923 1.3993 1.0881 1.3986 1.0885 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 2 2 3 4 4 4 7 7 8 6 6 6 26 26 27 6 6 6 29 29 30 6 6 6 32 32 33 4 4 11 10 10 13 10 10 15 11 11 16 11 11 17 1 1 12 13 13 18 14 14 18 5 5 16 15 15 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 25 25 3 18 18 7 8 9 8 9 9 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 11 12 12 13 14 14 15 35 35 16 36 36 17 37 37 12 19 19 18 38 38 18 39 39 16 17 17 20 21 21 22 40 40 23 41 41 24 42 42 24 43 43 23 44 44 126.592 115.6389 117.5948 124.7292 117.7426 117.5266 106.4382 109.6457 109.9147 109.856 109.7235 111.1505 112.4277 110.4836 112.3431 106.5162 108.0862 106.649 112.1544 111.8611 111.2891 106.5996 107.1468 107.4954 111.8839 111.2258 111.7267 107.5791 106.9844 107.1807 112.4521 124.9364 122.5606 120.059 119.4257 120.5152 125.5155 119.8384 114.6346 119.9016 119.9205 120.1094 119.9836 120.1906 119.8147 124.0393 119.7798 116.1308 119.1072 120.7779 120.1123 119.0491 121.1023 119.8482 119.4289 119.1375 121.4321 121.261 118.7522 119.9686 119.9124 120.0382 120.046 119.9938 119.4136 120.5898 120.0545 119.9819 119.9635 119.9631 119.9375 120.098 120.0996 119.9386 119.9612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 25 25 25 6 6 25 25 2 2 3 3 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 4 4 12 12 4 4 11 11 10 10 14 14 10 10 13 13 10 10 35 35 11 11 36 36 11 11 37 37 1 1 12 12 13 13 38 38 14 14 39 39 15 15 21 21 15 15 20 20 19 19 40 40 19 19 41 41 20 20 42 42 21 21 43 43 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 6 6 6 6 6 10 10 10 10 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 8 9 7 8 9 11 12 11 12 16 17 16 17 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 13 14 13 14 15 35 15 35 16 36 16 36 17 37 17 37 1 19 1 19 18 38 18 38 18 39 18 39 20 21 20 21 5 17 5 17 5 16 5 16 22 40 22 40 23 41 23 41 24 42 24 42 24 43 24 43 23 44 23 44 22 44 22 44 -178.9154 -60.142 62.3253 -3.8611 114.9122 -122.6205 175.634 -6.9118 0.6653 178.1195 2.0985 -178.3569 -178.3493 1.1953 60.834 179.682 -61.3574 -57.8014 61.0466 -179.9929 179.7186 -61.4334 57.5272 61.0935 -58.6233 -178.8871 177.7333 58.0166 -62.2473 -60.6359 179.6473 59.3835 54.4775 174.8202 -65.4517 -62.242 58.1007 177.8288 176.05 -63.6074 56.1208 -116.0645 64.0369 66.4117 -113.4869 174.7864 -3.9059 -8.0054 173.3023 179.4025 -3.6025 -0.7 176.295 -179.4401 1.7778 0.6617 -178.1203 -27.1343 155.4543 151.6178 -25.7936 -0.1258 179.2914 -177.115 2.3022 0.2016 -179.5768 178.9882 -0.7901 144.6271 -33.8226 -37.8443 143.706 -179.4599 1.0063 1.119 -178.4148 179.4208 -1.044 -0.798 178.7372 -179.0675 0.2566 -0.6364 178.6877 179.5318 0.1364 1.0615 -178.3339 -0.1386 179.686 -179.4626 0.3619 -0.7101 179.7241 178.6781 -0.8877 0.491 -179.7967 -179.3336 0.3787 -0.0655 -179.7778 179.4996 -0.2126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 87300 LenC2= 14321 LenP2D= 44502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.94D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00271 0.00292 0.00332 0.00604 0.00613 0.00777 0.01008 0.01271 0.01626 0.01675 0.01736 0.01928 0.01974 0.02026 0.02066 0.02078 0.02092 0.02095 0.02099 0.02102 0.02103 0.02109 0.02113 0.02116 0.02117 0.02133 0.02152 0.02258 0.02769 0.03466 0.04632 0.05006 0.05318 0.05382 0.05386 0.05510 0.05567 0.05625 0.05674 0.06113 0.09814 0.15065 0.15279 0.15688 0.15713 0.15870 0.15963 0.15989 0.15991 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16014 0.16027 0.16038 0.16138 0.16468 0.17783 0.21364 0.21900 0.22001 0.22019 0.22421 0.22753 0.23323 0.23603 0.23929 0.24254 0.24874 0.24994 0.25004 0.25309 0.28131 0.28646 0.28948 0.29497 0.30041 0.31668 0.32374 0.32809 0.33625 0.33967 0.34002 0.34126 0.34129 0.34152 0.34159 0.34185 0.34201 0.34226 0.34246 0.34393 0.34435 0.34569 0.34734 0.34887 0.34943 0.35000 0.35077 0.35587 0.38543 0.40448 0.41413 0.41657 0.41858 0.42969 0.44419 0.45014 0.45259 0.45554 0.45804 0.45918 0.46061 0.46348 0.47901 0.54217 0.57973 0.75755 0.92934 0.95180 RFO step: Lambda=-1.28988521D-08. 1 2 0.00058316 0.00000015 0.00000009 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 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 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 2.42606 2.44228 2.44353 2.83237 2.61672 1.93430 2.79905 2.93056 2.93655 2.93254 2.09128 2.08414 2.08956 2.08281 2.08745 2.08778 2.08705 2.08755 2.08168 2.84551 2.63203 2.68377 2.68303 2.76549 2.06049 2.65309 2.06738 2.66117 2.06941 2.86097 2.67245 2.06505 2.66578 2.06542 2.68572 2.68453 2.66862 2.07036 2.66292 2.06932 2.67255 2.07088 2.67562 2.07054 2.07097 2.27530 2.00100 2.00589 2.16235 2.06013 2.06070 1.84070 1.93671 1.93398 1.89970 1.90094 1.94808 1.94062 1.92027 1.93830 1.88029 1.89866 1.88384 1.96020 1.92794 1.91626 1.88290 1.88341 1.89122 1.92602 1.91108 1.96615 1.89118 1.88231 1.88517 1.95035 2.18816 2.14444 2.10229 2.09315 2.08321 2.15963 2.07733 2.04296 2.10603 2.08120 2.09589 2.10711 2.08692 2.08829 2.14870 2.07475 2.05944 2.07212 2.12621 2.08484 2.06903 2.12888 2.08528 2.07795 2.07657 2.12867 2.15715 2.05328 2.07240 2.10440 2.10258 2.07578 2.10762 2.05488 2.12066 2.09703 2.09223 2.09391 2.09587 2.09343 2.09388 2.08898 2.09623 2.09797 3.05522 -1.17364 1.00082 -0.13727 1.91706 -2.19166 -3.07816 0.08659 0.11444 -3.00400 0.00622 -3.13394 -3.13992 0.00311 1.05646 3.13815 -1.06040 -1.02265 1.05905 -3.13950 3.13298 -1.06852 1.01612 1.08523 -1.01771 -3.10241 3.10329 1.00035 -1.08435 -1.08122 3.09902 1.01432 1.01273 3.09295 -1.09213 -1.00451 1.07571 -3.10938 -3.10245 -1.02224 1.07586 -2.05089 0.98780 1.06822 -2.17627 -2.94693 0.10528 0.22027 -3.01071 3.05036 -0.10358 0.01108 3.14034 -3.06151 0.12480 -0.02169 -3.11857 0.14146 -3.02685 -2.91237 0.20250 -0.00085 3.13638 -3.13000 0.00723 0.02157 -3.11771 3.11842 -0.02086 -2.86964 0.24304 0.29751 -2.87300 -3.13919 0.00092 0.00666 -3.13642 3.12891 -0.01121 -0.01494 3.12813 3.11890 0.00905 0.00653 -3.10332 -3.12644 0.00780 -0.01232 3.12192 0.00415 -3.13145 3.11449 -0.02112 0.00742 -3.13558 -3.12654 0.01365 -0.00918 3.13839 3.12641 -0.00920 0.00344 3.13904 -3.13674 -0.00114 -0.00003 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 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0.00039 0.00036 0.00037 0.00037 0.00034 0.00035 0.00040 0.00037 0.00038 0.00039 0.00040 0.00042 0.00040 0.00042 0.00044 0.00040 0.00042 0.00043 0.00000 0.00001 0.00015 0.00016 0.00015 0.00012 -0.00002 -0.00006 0.00006 0.00007 0.00004 0.00005 -0.00008 0.00000 -0.00007 0.00001 -0.00015 -0.00017 -0.00011 -0.00014 0.00000 0.00006 -0.00002 0.00005 0.00006 0.00007 -0.00002 -0.00001 -0.00022 -0.00024 -0.00020 -0.00022 0.00004 -0.00001 -0.00002 -0.00007 -0.00007 -0.00002 -0.00009 -0.00004 0.00002 -0.00007 0.00004 -0.00004 0.00001 0.00005 -0.00001 0.00003 -0.00004 -0.00002 0.00004 0.00007 -0.00002 0.00001 -0.00006 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00006 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00010 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00008 -0.00003 -0.00001 -0.00002 -0.00001 -0.00005 0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00001 0.00004 0.00004 -0.00004 0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00004 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00010 -0.00003 -0.00006 -0.00004 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00003 0.00005 0.00004 -0.00005 0.00001 -0.00002 0.00008 -0.00006 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00004 0.00002 0.00005 0.00007 0.00006 0.00009 0.00028 0.00006 0.00024 0.00003 -0.00004 0.00002 0.00000 0.00006 0.00010 0.00011 0.00011 0.00009 0.00010 0.00009 0.00007 0.00009 0.00008 0.00044 0.00043 0.00044 0.00042 0.00041 0.00041 0.00043 0.00042 0.00042 0.00047 0.00047 0.00050 0.00051 0.00050 0.00053 0.00051 0.00050 0.00053 0.00020 0.00021 0.00040 0.00042 0.00008 0.00010 -0.00016 -0.00013 0.00015 0.00018 0.00013 0.00016 -0.00017 -0.00014 -0.00015 -0.00013 -0.00049 -0.00038 -0.00051 -0.00040 -0.00002 0.00002 -0.00005 -0.00002 0.00006 0.00008 0.00004 0.00005 -0.00012 -0.00011 -0.00023 -0.00022 -0.00001 -0.00008 -0.00004 -0.00011 -0.00001 0.00005 -0.00002 0.00004 0.00005 -0.00002 0.00004 -0.00002 -0.00002 0.00002 -0.00001 0.00003 -0.00004 -0.00004 0.00003 0.00003 -0.00002 0.00000 -0.00006 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 2.42600 2.44229 2.44356 2.83236 2.61669 1.93430 2.79916 2.93054 2.93656 2.93254 2.09129 2.08414 2.08957 2.08281 2.08746 2.08778 2.08706 2.08755 2.08168 2.84548 2.63205 2.68376 2.68302 2.76548 2.06049 2.65311 2.06738 2.66118 2.06942 2.86105 2.67242 2.06505 2.66576 2.06541 2.68568 2.68454 2.66866 2.07036 2.66291 2.06933 2.67252 2.07089 2.67564 2.07054 2.07096 2.27527 2.00104 2.00589 2.16233 2.06015 2.06070 1.84068 1.93674 1.93396 1.89969 1.90095 1.94810 1.94062 1.92026 1.93827 1.88031 1.89867 1.88386 1.96019 1.92792 1.91626 1.88292 1.88341 1.89122 1.92601 1.91109 1.96611 1.89117 1.88232 1.88521 1.95039 2.18812 2.14444 2.10227 2.09316 2.08322 2.15967 2.07729 2.04297 2.10603 2.08122 2.09587 2.10711 2.08692 2.08830 2.14880 2.07472 2.05937 2.07209 2.12620 2.08489 2.06900 2.12886 2.08532 2.07792 2.07654 2.12872 2.15719 2.05323 2.07241 2.10438 2.10266 2.07572 2.10763 2.05488 2.12065 2.09705 2.09219 2.09393 2.09586 2.09344 2.09389 2.08897 2.09624 2.09797 3.05525 -1.17362 1.00087 -0.13720 1.91711 -2.19158 -3.07789 0.08665 0.11468 -3.00397 0.00618 -3.13392 -3.13992 0.00317 1.05656 3.13826 -1.06030 -1.02256 1.05915 -3.13941 3.13305 -1.06843 1.01620 1.08568 -1.01727 -3.10197 3.10371 1.00076 -1.08394 -1.08079 3.09944 1.01474 1.01321 3.09342 -1.09164 -1.00400 1.07621 -3.10885 -3.10194 -1.02173 1.07640 -2.05070 0.98801 1.06862 -2.17586 -2.94685 0.10538 0.22011 -3.01084 3.05050 -0.10340 0.01121 3.14050 -3.06167 0.12466 -0.02184 -3.11870 0.14097 -3.02723 -2.91289 0.20210 -0.00086 3.13640 -3.13005 0.00721 0.02163 -3.11764 3.11845 -0.02082 -2.86975 0.24293 0.29729 -2.87322 -3.13921 0.00084 0.00661 -3.13652 3.12890 -0.01115 -0.01496 3.12818 3.11895 0.00903 0.00657 -3.10335 -3.12646 0.00781 -0.01233 3.12194 0.00411 -3.13149 3.11451 -0.02109 0.00740 -3.13559 -3.12660 0.01360 -0.00917 3.13840 3.12642 -0.00919 0.00346 3.13906 -3.13674 -0.00114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.002654 0.000583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.270260e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 15 5 5 6 10 25 18 7 8 9 26 27 28 29 30 31 32 33 34 11 12 13 14 15 35 16 36 17 37 19 18 38 18 39 20 21 22 40 23 41 24 42 24 43 44 1.2838 1.2924 1.2931 1.4988 1.3847 1.0236 1.4812 1.5508 1.554 1.5518 1.1067 1.1029 1.1057 1.1022 1.1046 1.1048 1.1044 1.1047 1.1016 1.5058 1.3928 1.4202 1.4198 1.4634 1.0904 1.404 1.094 1.4082 1.0951 1.514 1.4142 1.0928 1.4107 1.093 1.4212 1.4206 1.4122 1.0956 1.4092 1.095 1.4143 1.0959 1.4159 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 2 2 3 4 4 4 7 7 8 6 6 6 26 26 27 6 6 6 29 29 30 6 6 6 32 32 33 4 4 11 10 10 13 10 10 15 11 11 16 11 11 17 1 1 12 13 13 18 14 14 18 5 5 16 15 15 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 25 25 3 18 18 7 8 9 8 9 9 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 11 12 12 13 14 14 15 35 35 16 36 36 17 37 37 12 19 19 18 38 38 18 39 39 16 17 17 20 21 21 22 40 40 23 41 41 24 42 42 24 43 43 23 44 44 130.3652 114.6488 114.9293 123.8934 118.0368 118.0692 105.4644 110.9656 110.8088 108.8449 108.9157 111.6167 111.1891 110.0235 111.0563 107.7329 108.7852 107.9361 112.3114 110.4626 109.7934 107.8821 107.9115 108.3588 110.3528 109.4969 112.6519 108.3565 107.8483 108.0122 111.7466 125.3723 122.8672 120.4524 119.9285 119.359 123.7377 119.0224 117.053 120.6665 119.244 120.0857 120.7288 119.5716 119.6503 123.1115 118.8742 117.9971 118.724 121.8228 119.4527 118.5466 121.9756 119.4776 119.0577 118.9787 121.9635 123.5956 117.6442 118.74 120.5731 120.4689 118.9335 120.7577 117.7361 121.5049 120.151 119.8761 119.972 120.0842 119.945 119.9707 119.6895 120.1049 120.2047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 25 25 25 6 6 25 25 2 2 3 3 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 4 4 12 12 4 4 11 11 10 10 14 14 10 10 13 13 10 10 35 35 11 11 36 36 11 11 37 37 1 1 12 12 13 13 38 38 14 14 39 39 15 15 21 21 15 15 20 20 19 19 40 40 19 19 41 41 20 20 42 42 21 21 43 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 6 6 6 6 6 6 10 10 10 10 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 8 9 7 8 9 11 12 11 12 16 17 16 17 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 13 14 13 14 15 35 15 35 16 36 16 36 17 37 17 37 1 19 1 19 18 38 18 38 18 39 18 39 20 21 20 21 5 17 5 17 5 16 5 16 22 40 22 40 23 41 23 41 24 42 24 42 24 43 24 43 23 44 23 44 22 44 22 175.051 -67.2447 57.3429 -7.865 109.8393 -125.5731 -176.3658 4.961 6.5568 -172.1164 0.3562 -179.5615 -179.9041 0.1782 60.5305 179.8026 -60.7565 -58.5933 60.6788 -179.8803 179.5064 -61.2215 58.2194 62.1793 -58.3104 -177.7548 177.8053 57.3156 -62.1288 -61.9496 177.5607 58.1163 58.0254 177.2131 -62.5747 -57.5541 61.6336 -178.1542 -177.7575 -58.5699 61.6423 -117.5074 56.5967 61.2045 -124.6913 -168.8468 6.032 12.6204 -172.5008 174.7726 -5.9345 0.6351 179.928 -175.4113 7.1503 -1.2426 -178.681 8.1052 -173.4255 -166.8667 11.6026 -0.0486 179.7014 -179.3355 0.4145 1.2358 -178.6318 178.6722 -1.1954 -164.418 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.21489999999983 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0.89457 0.04716 0.15276 0.16123 1.17438 0.81410 0.75519 0.51767 0.91155 0.82550 0.88553 0.04460 0.21422 0.09316 1.17440 0.81412 0.75720 0.52155 0.92582 0.81497 0.87522 0.15881 0.15480 0.04048 0.49719 0.18556 0.51348 0.25804 0.51160 0.25376 0.51348 0.25838 0.51328 0.23650 0.51317 0.26067 0.51334 0.26754 0.51317 0.26084 0.51322 0.26659 0.51585 0.25694 0.51708 0.25376 0.50854 0.20234 0.51644 0.21946 0.50656 0.20908 0.50719 0.21049 0.51879 0.22860 0.51398 0.21946 0.51976 0.24926 0.51921 0.24708 0.51910 0.24746 4.3939 7.8719 -0.7755 9.0485 -157.8089 -135.9871 -136.8422 -21.1602 -4.2272 -4.7160 -14.2628 7.5590 6.7039 -21.1602 -4.2272 -4.7160 263.9300 57.8211 -6.3668 67.5867 65.7998 14.3909 17.5358 -11.1233 7.4948 2.9151 -8809.5710 -4389.8895 -909.9966 -1163.7530 -546.8338 -464.1324 17.1585 -352.2852 -2.5146 -2380.5774 -1541.4162 -931.8926 -118.1653 -90.1728 -161.0883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:7,8,9,24,22,23,20,21,13,14,16,17,12,11,19,18,10,15,6,4,5,1,2,3/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1/rA:44O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s6;s6;s4;s10;s10;s11;s11;s1s12;s13;s14;s5s16s17;s15;s19;s19;s20;s21;s22s23;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.190726 0.000000 6.485791 2.281693 0.000000 4.307671 7.161640 6.953731 0.000000 5.694279 1.292398 1.293058 6.372400 0.000000 5.370215 8.644635 8.390338 1.498827 7.853139 0.000000 6.665109 9.054738 8.590397 2.427130 8.200382 1.550787 0.000000 5.813453 9.244839 9.331970 2.515550 8.629080 1.553953 2.525176 0.000000 5.402461 9.476670 9.035027 2.511425 8.594830 1.551836 2.524569 2.568993 0.000000 2.943700 6.500179 6.500077 1.384708 5.791456 2.617680 3.792161 3.278216 3.201581 0.000000 2.812103 5.027294 5.029305 2.393707 4.289217 3.864688 4.710968 4.603216 4.520830 1.505779 0.000000 2.417120 7.299377 7.485556 2.467846 6.702590 3.163258 4.614175 3.427483 3.340695 1.392811 2.546299 0.000000 2.986470 4.180379 4.805001 3.479587 3.777186 4.904540 5.755048 5.311174 5.721052 2.540077 1.420192 3.221275 0.000000 3.610761 4.802467 4.182040 2.977122 3.776466 4.390937 4.912880 5.459575 4.886136 2.533075 1.419797 3.652693 2.451521 0.000000 1.283816 7.109429 7.443329 3.807271 6.616768 4.607941 6.041224 4.840068 4.596931 2.519060 3.035421 1.463435 3.363191 4.074915 0.000000 3.860731 2.777187 3.655107 4.639172 2.495728 6.112051 6.774293 6.605165 6.945307 3.830409 2.453968 4.574857 1.403956 2.832553 4.536968 0.000000 4.360763 3.650229 2.774640 4.280527 2.491701 5.713205 6.079769 6.734173 6.275934 3.830577 2.458096 4.892615 2.835915 1.408233 5.089317 2.470251 0.000000 4.448794 2.379878 2.380831 4.940365 1.481196 6.432545 6.894654 7.205085 7.159567 4.310734 2.808023 5.242979 2.424758 2.423170 5.261142 1.414199 1.410670 0.000000 2.411924 8.346113 8.834423 5.018835 7.966397 5.525758 7.049230 5.463685 5.330772 3.859227 4.526466 2.552218 4.699542 5.586614 1.513958 5.839026 6.577052 6.667588 0.000000 3.709093 9.373335 9.949625 5.301826 9.033382 5.482020 7.027778 5.062295 5.306213 4.382202 5.335550 3.011697 5.504104 6.507028 2.587103 6.754236 7.599353 7.686972 1.421222 0.000000 2.811075 8.679417 9.188526 6.255498 8.358160 6.839587 8.343827 6.868768 6.521766 5.020160 5.434800 3.816919 5.503955 6.343951 2.511160 6.436390 7.168441 7.194707 1.420591 2.445310 0.000000 4.861389 10.549801 11.214743 6.682189 10.279232 6.746408 8.283394 6.205536 6.460053 5.793166 6.721804 4.417815 6.814389 7.880671 3.872754 8.009340 8.939570 8.978399 2.460851 1.412173 2.822745 0.000000 4.214604 9.938477 10.543778 7.459360 9.690367 7.886979 9.423221 7.748857 7.487103 6.287749 6.799267 4.999879 6.814144 7.744006 3.820904 7.743198 8.574043 8.559661 2.459943 2.824880 1.409159 2.447120 0.000000 5.068101 10.811740 11.488572 7.646810 10.580138 7.850527 9.400368 7.467077 7.463441 6.616827 7.357776 5.246201 7.388632 8.425915 4.357864 8.451204 9.375079 9.370624 2.845418 2.449618 2.447591 1.414253 1.415875 0.000000 4.851375 6.686113 6.364725 1.023585 5.857461 2.138663 2.411757 3.169608 3.267337 2.039603 2.423705 3.334216 3.443620 2.689374 4.558045 4.378469 3.819678 4.509539 5.870388 6.232543 7.055857 7.626586 8.310943 8.564266 0.000000 6.976755 8.693107 8.363516 2.685033 7.924825 2.206867 1.106659 2.768001 3.502950 4.033761 4.751120 4.988124 5.596473 5.006411 6.409063 6.519535 6.028320 6.690436 7.471200 7.442623 8.794373 8.721661 9.898454 9.870362 2.370571 0.000000 7.521860 10.152840 9.678413 3.402078 9.302778 2.189188 1.102881 2.765986 2.770617 4.713863 5.751648 5.349786 6.787762 5.979941 6.788660 7.848691 7.166149 7.995588 7.649152 7.468078 8.961585 8.627958 9.946238 9.800906 3.503697 1.784525 0.000000 6.742985 8.871916 8.138457 2.684572 7.904728 2.204500 1.105750 3.502198 2.762673 3.992318 4.699196 4.946844 5.876271 4.577924 6.282844 6.767190 5.677408 6.661723 7.402896 7.558818 8.606854 8.847743 9.755160 9.866406 2.466563 1.798744 1.786096 0.000000 5.205323 9.185935 9.435750 2.821335 8.644087 2.220360 3.507388 1.102175 2.865284 3.104428 4.502773 2.824963 5.084291 5.545166 4.109431 6.452875 6.831189 7.194807 4.530879 4.007640 5.944898 5.124085 6.747464 6.405034 3.655047 3.784963 3.795918 4.382019 0.000000 6.174255 8.900722 9.132856 2.764195 8.377068 2.198904 2.746513 1.104634 3.527769 3.557701 4.650394 3.918078 5.146292 5.550300 5.295919 6.352197 6.695563 7.018670 6.000739 5.623744 7.413240 6.778638 8.323070 8.051560 3.138948 2.526642 3.087403 3.772817 1.784011 0.000000 6.760750 10.329568 10.352703 3.467017 9.690735 2.190454 2.776360 1.104804 2.797589 4.303050 5.662117 4.346514 6.413390 6.440670 5.722576 7.704865 7.736090 8.270478 6.187174 5.620194 7.576227 6.618069 8.342069 7.926511 4.073781 3.129094 2.558738 3.792926 1.784482 1.791530 0.000000 5.499184 9.302988 8.607155 2.755314 8.313868 2.195476 2.746198 3.527173 1.104420 3.433635 4.507447 3.785176 5.842601 4.548247 4.910242 6.938553 5.886842 6.935801 5.790792 5.991473 6.856420 7.169409 7.902263 8.043371 3.302886 3.771468 3.096233 2.521531 3.882072 4.368668 3.801086 0.000000 6.413889 10.535552 10.082501 3.461073 9.657680 2.184680 2.767156 2.795986 1.104683 4.244873 5.594264 4.281512 6.756386 5.959645 5.522651 7.997322 7.337635 8.228626 6.076344 5.848168 7.269575 6.865532 8.107014 7.931366 4.145559 3.787158 2.554285 3.113403 3.193355 3.797659 2.569728 1.791232 0.000000 4.719992 9.441376 9.132225 2.824393 8.616077 2.222252 3.508770 2.867148 1.101576 3.026767 4.421791 2.720065 5.543930 4.953693 3.808788 6.829306 6.359773 7.154760 4.364515 4.332092 5.519438 5.448794 6.429589 6.402323 3.751710 4.385837 3.798930 3.782557 2.725231 3.886167 3.190491 1.782971 1.785040 0.000000 3.348469 8.336979 8.518557 2.731235 7.746332 2.873745 4.420161 2.836399 2.879645 2.145319 3.521618 1.090366 4.202979 4.576841 2.186783 5.587152 5.878628 6.277452 2.704796 2.655397 4.072632 3.990946 5.044414 5.015479 3.722969 4.892225 4.962862 4.908524 2.063973 3.525120 3.594559 3.581606 3.633420 2.132206 0.000000 3.037675 4.844344 5.778042 3.735728 4.662424 4.996473 5.990249 5.082061 5.859440 2.741854 2.175286 3.057876 1.094011 3.439683 3.142327 2.169763 3.929830 3.421915 4.251914 4.884427 5.127823 6.135581 6.332021 6.771128 3.883059 5.802251 6.947414 6.297353 4.694373 4.865699 6.174664 6.172617 6.829569 5.580453 3.916074 0.000000 4.054945 5.773422 4.841109 2.881409 4.658531 4.078853 4.488823 5.367531 4.329046 2.737851 2.179372 3.822895 3.442907 1.095086 4.382113 3.927380 2.169826 3.418359 5.845308 6.719764 6.617327 8.082931 7.994530 8.647452 2.645053 4.773872 5.495994 3.972403 5.552621 5.613145 6.239128 3.789221 5.368361 4.496970 4.602285 4.342042 0.000000 4.479641 2.432386 3.976764 5.555439 2.692897 6.989800 7.666068 7.319471 7.885425 4.723682 3.455046 5.327507 2.187058 3.924961 5.161022 1.092779 3.449085 2.171151 6.309326 7.181475 6.817071 8.348812 8.038460 8.737268 5.308545 7.328261 8.723733 7.732958 7.105415 6.973780 8.421823 7.950901 8.917454 7.728954 6.306155 2.528668 5.019784 0.000000 5.218443 3.971550 2.428134 5.026014 2.688307 6.371522 6.568188 7.523960 6.829971 4.723198 3.459652 5.799616 3.928453 2.192683 5.993359 3.449984 1.092972 2.168408 7.471455 8.532164 7.991453 9.863526 9.396958 10.253722 4.490725 6.552737 7.626432 6.003271 7.701005 7.518216 8.473029 6.288572 7.859457 6.989377 6.753211 5.022382 2.528966 4.333539 0.000000 4.076833 9.381453 9.940943 4.682911 9.016528 4.700956 6.219004 4.086237 4.681552 3.972079 5.103011 2.704222 5.330132 6.328908 2.832266 6.665887 7.495955 7.619422 2.190724 1.095585 3.445077 2.165998 3.920035 3.434422 5.624676 6.587981 6.604581 6.857617 3.001450 4.626040 4.613136 5.500281 5.154838 3.815939 2.080796 4.676065 6.519108 7.129051 8.450171 0.000000 2.435513 8.073808 8.497600 6.396993 7.732999 7.156349 8.594745 7.380946 6.846791 5.093927 5.236476 4.088732 5.287539 5.975223 2.658823 6.041422 6.649591 6.666732 2.159895 3.426113 1.095039 3.917392 2.190338 3.449960 7.099715 9.034839 9.297821 8.735571 6.546446 7.894128 8.161793 7.024573 7.687729 5.904264 4.574663 5.082329 6.276162 6.428580 7.401562 4.336607 0.000000 5.832424 11.376808 12.084561 7.147412 11.124948 7.023855 8.517041 6.279774 6.765335 6.409948 7.451057 5.072185 7.545185 8.652593 4.759957 8.785117 9.759536 9.799677 3.451526 2.176441 3.918553 1.095863 3.441036 2.179345 8.105457 8.936598 8.746100 9.178427 5.197897 6.835300 6.544291 7.580659 7.020144 5.808301 4.469078 6.802055 8.831810 9.105052 10.702033 2.488184 5.013111 0.000000 4.857789 10.357009 10.961361 8.402500 10.145730 8.885944 10.409801 8.813841 8.435959 7.190495 7.575981 5.955053 7.547677 8.430821 4.685257 8.353982 9.159445 9.112276 3.450497 3.920559 2.174319 3.440634 1.095680 2.180640 9.223524 10.898527 10.952211 10.686042 7.826181 9.389540 9.413960 8.776474 9.068622 7.374526 6.072093 7.118384 8.686767 8.599205 9.928750 5.015683 2.528405 4.347419 0.000000 6.136722 11.807523 12.533542 8.695308 11.616271 8.827196 10.371730 8.369401 8.397712 7.695858 8.450830 6.319130 8.451925 9.520454 5.453624 9.493468 10.459692 10.432202 3.941325 3.442624 3.441160 2.180809 2.183341 1.095908 9.624908 10.851724 10.715741 10.864673 7.296009 8.957725 8.751809 9.000397 8.787582 7.331490 6.028353 7.801758 9.733278 9.733383 11.333780 4.336645 4.360226 2.511427 2.514573 0.000000 0.2666606 0.1363845 0.0968478 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= 266 266 266 266 266 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 87300 LenC2= 14183 LenP2D= 43982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.33D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 266 267 268 268 268 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1069.12213327807 -1069.21495628414 -0.092823006075 -1066.82799689716 2.386959386981 -1069.51466117238 -2.686664275217 -1069.40129682813 0.113364344244 -1069.58289731845 -0.181600490319 -1069.65932841987 -0.076431101412 -1069.69318533619 -0.033856916328 -1069.69844821440 -0.005262878205 -1069.69951480767 -0.001066593270 -1069.69963823306 -0.000123425392 -1069.69964761422 -0.000009381155 -1069.69994822905 -0.000300614837 -1069.69995071885 -0.000002489793 -1069.69994869364 0.000002025201 -1069.69995511304 -0.000006419397 -1069.69995609195 -0.000000978908 -1069.69995624501 -0.000000153056 -1069.69995625050 -0.000000005493 -1069.69995625062 -0.000000000125 -1069.69995625065 -0.000000000022 -1069.69995625066 -0.000000000014 -1069.69995625 22 1.065830919778e+03 -6.377936987028e+03 2.300032311416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72871045e+00 3.09705209e+00 -3.05106743e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.045555533 -0.057223829 0.034898847 -0.030440656 -0.045712342 0.079449890 -0.036468292 -0.006505038 -0.088679715 0.007679540 0.003424402 -0.000114460 0.055335851 0.043190355 0.007159961 -0.008049431 -0.004045687 -0.002814378 0.001592753 0.003156158 0.000054088 0.003347916 -0.001871642 0.007343875 0.007873656 -0.002304463 -0.003393967 -0.025087575 0.011921751 -0.005001994 0.011888088 0.008305986 0.002101744 0.023065278 0.000846188 0.003540075 0.001450693 -0.002746125 0.012270270 0.001614023 0.005722340 -0.003774430 0.042872512 0.042379651 -0.028284551 -0.006720271 -0.006555422 0.009948080 -0.010497725 -0.005347219 -0.011100357 0.007112241 0.005166076 -0.000501539 -0.008561755 0.004282909 0.003259952 -0.000283803 0.006653089 -0.005189389 -0.002179945 -0.006245914 0.007630427 0.004437457 0.003043136 -0.008360460 0.001959097 -0.006263335 0.007373119 0.010839616 -0.002482468 -0.002731700 -0.002302191 -0.001617959 0.000311455 -0.005086634 -0.001842695 0.005111243 0.003887478 0.002543561 0.001015146 -0.001572297 -0.002571542 -0.006762889 0.001300380 -0.001901550 0.000197001 -0.006111591 0.000876775 0.001574227 0.003584226 0.005889003 -0.001334403 -0.004049855 -0.000325823 -0.005042970 0.002208897 0.006231813 0.001873930 0.001100866 0.003172656 -0.002101724 -0.002094053 -0.004189645 -0.000102100 -0.003955132 0.001516754 -0.003498958 0.001452908 0.001485923 -0.002107063 -0.000393110 0.000704221 -0.002188843 -0.000251340 -0.000759497 0.001516351 -0.002504396 0.002533733 -0.002459432 -0.002154726 0.000089096 0.001130856 0.002625549 0.001390762 -0.004496682 0.002565447 -0.002759471 0.003150570 0.004525842 -0.001254670 -0.000869103 0.088679715 0.017027620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1069.72851843444 -1069.72854375423 -0.000025319784 -1069.72854362165 0.000000132580 -1069.72854378190 -0.000000160249 -1069.72854384548 -0.000000063584 -1069.72854388063 -0.000000035147 -1069.72854388345 -0.000000002825 -1069.72854388362 -0.000000000168 -1069.72854388369 -0.000000000069 -1069.72854388364 0.000000000053 -1069.72854388 10 1.064465894104e+03 -6.318866841470e+03 2.271353016726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -18.794271 -18.794036 -18.728820 -14.204834 -14.047517 -9.980603 -9.979439 -9.973491 -9.973109 -9.950060 -9.937349 -9.934407 -9.934160 -9.931634 -9.916187 -9.915614 -9.914980 -9.913982 -9.912957 -9.909924 -9.908240 -9.905170 -9.905051 -9.900564 -1.102740 -0.947297 -0.921697 -0.889568 -0.816263 -0.780165 -0.768138 -0.734023 -0.708116 -0.703631 -0.684329 -0.678460 -0.650151 -0.644861 -0.643678 -0.593996 -0.579559 -0.563364 -0.549365 -0.539070 -0.528956 -0.504598 -0.490129 -0.479791 -0.462372 -0.458241 -0.450800 -0.444948 -0.426763 -0.425836 -0.419011 -0.415763 -0.412092 -0.402746 -0.402017 -0.399717 -0.381516 -0.376901 -0.375238 -0.371536 -0.361668 -0.355744 -0.349617 -0.346164 -0.342429 -0.335105 -0.329113 -0.328195 -0.316362 -0.313416 -0.311663 -0.299400 -0.294767 -0.263913 -0.255744 -0.251832 -0.251203 -0.232446 -0.231992 -0.226666 -0.196476 -0.186540 -0.134321 -0.092359 -0.062228 -0.051519 -0.042166 -0.024534 0.034659 0.038609 0.053297 0.059200 0.074164 0.085602 0.088482 0.096847 0.099168 0.103553 0.107187 0.111802 0.113279 0.122759 0.127684 0.130447 0.133833 0.138990 0.141493 0.144846 0.151626 0.154552 0.155382 0.161681 0.167686 0.170737 0.175637 0.181634 0.188785 0.191963 0.200295 0.204084 0.209660 0.213028 0.217576 0.222424 0.235800 0.240856 0.249597 0.252166 0.261086 0.265534 0.268178 0.271694 0.276038 0.278533 0.284376 0.295971 0.306227 0.308247 0.310703 0.315005 0.321906 0.329550 0.331821 0.333495 0.336451 0.343067 0.350310 0.351447 0.357859 0.357909 0.363826 0.365762 0.367722 0.373151 0.374597 0.381123 0.386839 0.391899 0.398865 0.405002 0.408366 0.413869 0.414893 0.423108 0.426975 0.435054 0.438965 0.445466 0.448164 0.464024 0.469982 0.480022 0.487786 0.490656 0.502124 0.519383 0.527524 0.537116 0.545844 0.551541 0.558015 0.562066 0.576115 0.581254 0.589034 0.604107 0.613730 0.624338 0.633602 0.637321 0.659188 0.663388 0.675216 0.682133 0.684050 0.696407 0.718204 0.731619 0.746374 0.752818 0.772098 0.787133 0.807739 0.819000 0.841664 0.863979 0.865513 0.873235 0.894453 0.900518 0.911794 0.919981 0.923012 0.938592 0.948266 0.952688 0.971779 0.985669 0.996785 1.003900 1.027510 1.035307 1.041429 1.048059 1.058632 1.063999 1.077120 1.115096 1.125839 1.130832 1.140707 1.160375 1.167733 1.176674 1.194065 1.198803 1.210845 1.231109 1.233108 1.252703 1.273786 1.289552 1.320255 1.363795 1.380554 1.410976 1.456045 1.481636 1.538528 1.551131 1.729968 1.754379 22.253261 22.386735 22.481436 22.490353 22.536228 22.551131 22.553429 22.569038 22.603700 22.610266 22.614790 22.623632 22.639628 22.671845 22.687361 22.703730 22.755256 22.762398 22.774634 31.350204 31.522258 41.454756 41.557483 41.589233 29.116851 29.116942 29.117186 22.046848 22.045379 15.962619 15.955751 15.955394 15.954660 15.953643 15.954136 15.954184 15.954099 15.954097 15.953530 15.955732 15.954587 15.955957 15.955791 15.955671 15.956113 15.956042 15.954352 15.952409 2.494833 2.818662 2.559191 1.819981 1.577699 1.512164 1.568014 1.763686 1.635237 1.652758 1.647878 1.624126 1.522594 1.644776 1.416374 1.766514 1.489469 1.583114 1.466759 1.701398 1.496102 1.416133 1.360977 2.044011 1.703379 1.320390 1.788079 1.322927 1.474198 1.174001 1.786843 1.330952 1.321454 1.418653 1.216450 1.157361 1.369213 1.181226 1.097074 1.305005 1.144928 1.399111 1.210098 1.073942 1.626690 1.255009 1.471962 1.337984 1.248836 1.334139 1.508308 1.496127 1.476826 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113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13253 0.85916 0.97181 0.87895 1.19331 1.16705 1.00481 0.35413 0.33027 0.36378 1.13276 0.85883 0.99111 0.93079 1.28069 1.03223 0.97280 0.42847 0.32752 0.25567 1.13276 0.85883 0.99077 0.93064 1.10371 1.17968 1.00286 0.33451 0.40789 0.27225 1.15918 0.83106 0.81910 0.77741 0.97618 0.95377 1.16535 0.19116 0.08566 0.48450 1.15967 0.83046 0.89486 0.64657 0.99069 0.97273 0.94390 0.20335 0.24265 0.09080 1.17447 0.81409 0.73893 0.45500 0.85361 0.77567 0.88805 -0.01558 0.02891 0.01378 1.17425 0.81424 0.72387 0.72052 0.89207 0.89408 0.92375 0.19339 0.19279 0.21615 1.17425 0.81428 0.72513 0.70093 0.91047 0.92377 0.87390 0.20323 0.20963 0.14407 1.17424 0.81429 0.72446 0.70259 0.90462 0.93142 0.87577 0.19271 0.20412 0.15733 1.17443 0.81389 0.76728 0.35038 0.95422 0.83507 0.76082 -0.08223 -0.11004 0.17011 1.17439 0.81377 0.75731 0.49901 0.85332 0.83367 0.89667 0.00801 0.03760 -0.16320 1.17422 0.81397 0.73630 0.53045 0.89742 0.90765 0.86158 0.06856 0.12377 0.32274 1.17440 0.81394 0.75523 0.56069 0.89057 0.81079 0.90542 0.11973 0.14159 0.15135 1.17437 0.81400 0.74949 0.56942 0.87252 0.83966 0.90514 0.07157 0.23224 0.15638 1.17457 0.81367 0.78185 0.39752 0.88509 0.88781 0.71300 0.02918 0.07474 0.18551 1.17438 0.81403 0.75527 0.56129 0.87463 0.83283 0.90862 0.09368 0.20056 0.14086 1.17438 0.81403 0.75487 0.56302 0.89887 0.81052 0.90473 0.15500 0.15695 0.12495 1.17440 0.81399 0.76833 0.37059 0.80248 0.83027 0.93861 -0.01091 0.08661 -0.15289 1.17439 0.81383 0.75420 0.46640 0.88988 0.89814 0.80535 -0.08490 -0.14116 0.10938 1.17439 0.81398 0.75251 0.56021 0.90435 0.90492 0.79884 0.05367 0.19991 0.19996 1.17440 0.81401 0.75457 0.56386 0.91968 0.89752 0.78737 0.08714 0.14644 0.22336 1.17441 0.81412 0.75359 0.52878 0.90638 0.89597 0.80344 0.07964 0.06804 0.22269 1.17441 0.81413 0.75462 0.53372 0.90368 0.90918 0.79257 0.01053 0.15610 0.18605 1.17444 0.81414 0.75770 0.53303 0.92236 0.88690 0.78602 0.15070 0.03030 0.17877 0.49610 0.18174 0.50975 0.27023 0.50946 0.25761 0.50943 0.26369 0.51343 0.25987 0.50988 0.26910 0.50953 0.27345 0.50969 0.26869 0.50960 0.27624 0.51171 0.24630 0.51858 0.27262 0.51317 0.22567 0.51397 0.22503 0.50668 0.20777 0.50683 0.20830 0.51825 0.26025 0.50974 0.21067 0.51617 0.25800 0.51572 0.25399 0.51572 0.25401 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.255785 -0.210857 -0.213902 -0.443366 0.024321 0.273054 -0.745121 -0.679671 -0.681550 0.366072 0.289450 -0.436652 -0.323713 -0.384789 0.057059 -0.356133 -0.357321 0.378513 0.314496 -0.362746 -0.368349 -0.247044 -0.234978 -0.234358 0.322156 0.220028 0.232930 0.226883 0.226700 0.221016 0.217024 0.221620 0.214159 0.241982 0.208799 0.261168 0.261005 0.285548 0.284869 0.221503 0.279586 0.225837 0.230292 0.230264 0.00000 1.90761118e+00 3.36926523e+00 1.48760953e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8487 8.5638 0.3781 9.8484 -162.2955 -131.3571 -139.4221 -21.7768 5.1443 -1.2088 -17.9373 13.0012 4.9361 -21.7768 5.1443 -1.2088 321.5477 45.4877 -25.1282 81.1022 82.1580 12.0170 -2.4757 -4.4716 -21.8148 6.0340 -9804.4877 -4395.9572 -756.0185 -1121.1329 -112.1832 -429.0171 237.4891 -279.3872 214.8178 -2453.5093 -1652.3991 -932.2411 110.9583 -94.6289 -76.8842 0 -1069.7285439 3.135E-9 1.028E-5 -13.3359535,9.6660561,3.6698975,-16.1905447,3.8246397,-0.8987083 C01 [X(C19H20N2O3)] 1.9076112 3.3692652 0.148761 @ 0.000026631 0.000014597 0.000019221 -0.000007148 -0.000008704 0.000005141 -0.000017863 -0.000001809 -0.000023615 0.000004714 -0.000007928 -0.000002939 0.000000331 0.000003200 0.000009516 0.000005131 -0.000003310 -0.000003816 0.000002075 -0.000002591 0.000001111 0.000000792 0.000002860 0.000005184 0.000005714 -0.000000487 -0.000001678 -0.000020420 0.000013536 0.000007849 0.000000533 -0.000002624 -0.000015125 0.000014953 -0.000003203 0.000006634 0.000006705 0.000008152 -0.000002797 -0.000000419 0.000003117 0.000005275 -0.000042213 -0.000018032 -0.000035637 -0.000017191 -0.000012437 -0.000003990 -0.000010304 -0.000005756 -0.000002618 0.000044039 0.000025540 -0.000002893 0.000024328 0.000010445 0.000018797 -0.000030464 -0.000003303 -0.000005227 0.000005124 -0.000003247 0.000005431 0.000013871 -0.000017987 -0.000001192 -0.000011350 -0.000004087 -0.000001190 -0.000000676 0.000011189 0.000009757 -0.000002659 -0.000001326 -0.000000296 0.000000964 -0.000000782 -0.000000186 0.000004713 -0.000001268 -0.000001137 0.000003263 -0.000002710 -0.000002703 0.000001545 0.000000737 -0.000002675 -0.000002082 -0.000000393 -0.000001389 0.000000517 0.000001538 0.000000601 0.000000126 0.000001764 -0.000002193 0.000003178 0.000001411 0.000000157 -0.000001620 -0.000004632 0.000004161 0.000002064 0.000001128 0.000006302 -0.000006094 0.000002992 0.000000661 0.000001442 0.000002430 -0.000001740 -0.000000880 0.000003861 -0.000001207 0.000003799 0.000001374 -0.000004226 0.000001537 0.000002572 0.000002269 -0.000000435 -0.000002639 -0.000000767 -0.000003176 0.000001881 0.000004907 -0.000000974 -0.000002561 0.000004160 -0.000002122 -0.000002507 0.000004101 304.21489999999983 AuxInfo=1/0/N:7,8,9,24,22,23,20,21,13,14,16,17,12,11,19,18,10,15,6,4,5,1,2,3/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1/rA:44O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s6;s6;s4;s10;s10;s11;s11;s1s12;s13;s14;s5s16s17;s15;s19;s19;s20;s21;s22s23;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000288908 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:7,8,9,24,22,23,20,21,13,14,16,17,12,11,19,18,10,15,6,4,5,1,2,3/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1/rA:44O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s6;s6;s4;s10;s10;s11;s11;s1s12;s13;s14;s5s16s17;s15;s19;s19;s20;s21;s22s23;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16781.inp" -scrdir="/scratch/" chk=000288908-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000288908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000215 0.000053 0.069300 0.019341 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.283527e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1913.3194189501 280 656 280 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:7,8,9,24,22,23,20,21,13,14,16,17,12,11,19,18,10,15,6,4,5,1,2,3/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1/rA:44O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s6;s6;s4;s10;s10;s11;s11;s1s12;s13;s14;s5s16s17;s15;s19;s19;s20;s21;s22s23;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.190726 0.000000 6.485790 2.281694 0.000000 4.307671 7.161640 6.953731 0.000000 5.694278 1.292399 1.293059 6.372400 0.000000 5.370215 8.644634 8.390337 1.498826 7.853138 0.000000 6.665108 9.054737 8.590396 2.427129 8.200382 1.550787 0.000000 5.813453 9.244838 9.331969 2.515549 8.629079 1.553953 2.525175 0.000000 5.402461 9.476670 9.035026 2.511424 8.594830 1.551836 2.524568 2.568993 0.000000 2.943700 6.500179 6.500076 1.384708 5.791455 2.617679 3.792160 3.278216 3.201580 0.000000 2.812103 5.027294 5.029304 2.393707 4.289216 3.864688 4.710968 4.603215 4.520830 1.505780 0.000000 2.417119 7.299377 7.485555 2.467846 6.702589 3.163258 4.614174 3.427483 3.340696 1.392811 2.546299 0.000000 2.986470 4.180378 4.805000 3.479587 3.777185 4.904539 5.755047 5.311173 5.721052 2.540077 1.420192 3.221275 0.000000 3.610761 4.802467 4.182040 2.977123 3.776466 4.390937 4.912879 5.459575 4.886136 2.533075 1.419797 3.652693 2.451521 0.000000 1.283816 7.109428 7.443328 3.807271 6.616767 4.607940 6.041224 4.840068 4.596931 2.519060 3.035421 1.463435 3.363191 4.074915 0.000000 3.860731 2.777186 3.655106 4.639172 2.495727 6.112051 6.774293 6.605164 6.945307 3.830409 2.453968 4.574858 1.403956 2.832553 4.536968 0.000000 4.360763 3.650228 2.774639 4.280528 2.491700 5.713205 6.079768 6.734173 6.275934 3.830577 2.458096 4.892615 2.835915 1.408233 5.089317 2.470251 0.000000 4.448794 2.379879 2.380830 4.940365 1.481195 6.432545 6.894653 7.205084 7.159566 4.310733 2.808022 5.242979 2.424758 2.423169 5.261142 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4.699196 4.946844 5.876271 4.577924 6.282844 6.767190 5.677408 6.661723 7.402897 7.558818 8.606855 8.847743 9.755159 9.866406 2.466563 1.798745 1.786096 0.000000 5.205323 9.185934 9.435749 2.821334 8.644086 2.220359 3.507387 1.102175 2.865284 3.104427 4.502773 2.824964 5.084290 5.545165 4.109431 6.452875 6.831188 7.194806 4.530880 4.007639 5.944899 5.124085 6.747464 6.405034 3.655047 3.784962 3.795918 4.382019 0.000000 6.174254 8.900722 9.132855 2.764194 8.377067 2.198904 2.746513 1.104633 3.527769 3.557700 4.650394 3.918078 5.146292 5.550299 5.295918 6.352197 6.695563 7.018669 6.000739 5.623743 7.413241 6.778637 8.323069 8.051560 3.138948 2.526642 3.087404 3.772818 1.784010 0.000000 6.760749 10.329567 10.352702 3.467016 9.690735 2.190454 2.776359 1.104804 2.797589 4.303049 5.662117 4.346515 6.413390 6.440669 5.722576 7.704865 7.736090 8.270478 6.187174 5.620193 7.576227 6.618069 8.342069 7.926510 4.073781 3.129094 2.558738 3.792927 1.784482 1.791531 0.000000 5.499184 9.302988 8.607155 2.755314 8.313868 2.195476 2.746199 3.527174 1.104420 3.433635 4.507447 3.785176 5.842601 4.548248 4.910242 6.938554 5.886843 6.935801 5.790792 5.991472 6.856420 7.169409 7.902262 8.043371 3.302887 3.771469 3.096233 2.521532 3.882072 4.368668 3.801086 0.000000 6.413889 10.535552 10.082501 3.461073 9.657680 2.184680 2.767156 2.795987 1.104684 4.244873 5.594264 4.281512 6.756387 5.959645 5.522651 7.997323 7.337636 8.228626 6.076345 5.848167 7.269576 6.865532 8.107014 7.931366 4.145559 3.787159 2.554285 3.113403 3.193355 3.797660 2.569728 1.791233 0.000000 4.719991 9.441376 9.132224 2.824393 8.616076 2.222251 3.508769 2.867148 1.101576 3.026766 4.421791 2.720065 5.543929 4.953693 3.808788 6.829306 6.359773 7.154759 4.364515 4.332092 5.519438 5.448794 6.429589 6.402323 3.751710 4.385836 3.798929 3.782557 2.725231 3.886166 3.190490 1.782971 1.785040 0.000000 3.348469 8.336979 8.518557 2.731235 7.746332 2.873745 4.420161 2.836399 2.879645 2.145319 3.521618 1.090367 4.202979 4.576842 2.186783 5.587153 5.878629 6.277452 2.704797 2.655397 4.072632 3.990946 5.044414 5.015479 3.722969 4.892224 4.962861 4.908524 2.063973 3.525120 3.594559 3.581606 3.633419 2.132205 0.000000 3.037674 4.844343 5.778041 3.735728 4.662423 4.996473 5.990249 5.082061 5.859441 2.741854 2.175286 3.057876 1.094012 3.439683 3.142326 2.169764 3.929830 3.421915 4.251915 4.884427 5.127824 6.135581 6.332021 6.771128 3.883059 5.802251 6.947414 6.297353 4.694373 4.865699 6.174664 6.172618 6.829570 5.580453 3.916075 0.000000 4.054944 5.773422 4.841109 2.881409 4.658531 4.078853 4.488823 5.367531 4.329046 2.737850 2.179371 3.822894 3.442907 1.095086 4.382112 3.927380 2.169826 3.418359 5.845308 6.719763 6.617327 8.082930 7.994529 8.647452 2.645053 4.773873 5.495994 3.972403 5.552620 5.613145 6.239128 3.789221 5.368361 4.496969 4.602285 4.342042 0.000000 4.479640 2.432385 3.976763 5.555440 2.692897 6.989800 7.666068 7.319471 7.885425 4.723682 3.455045 5.327507 2.187058 3.924961 5.161022 1.092779 3.449084 2.171151 6.309326 7.181475 6.817071 8.348812 8.038460 8.737268 5.308546 7.328261 8.723733 7.732958 7.105415 6.973780 8.421823 7.950901 8.917454 7.728954 6.306155 2.528668 5.019784 0.000000 5.218443 3.971551 2.428133 5.026015 2.688307 6.371522 6.568188 7.523960 6.829971 4.723199 3.459652 5.799617 3.928453 2.192683 5.993359 3.449984 1.092973 2.168408 7.471456 8.532164 7.991454 9.863526 9.396958 10.253722 4.490725 6.552737 7.626431 6.003270 7.701004 7.518216 8.473029 6.288572 7.859458 6.989377 6.753212 5.022382 2.528966 4.333539 0.000000 4.076834 9.381453 9.940942 4.682911 9.016527 4.700955 6.219003 4.086237 4.681551 3.972079 5.103011 2.704222 5.330132 6.328908 2.832267 6.665888 7.495955 7.619422 2.190724 1.095585 3.445078 2.165999 3.920035 3.434422 5.624676 6.587980 6.604581 6.857618 3.001449 4.626039 4.613135 5.500281 5.154838 3.815939 2.080796 4.676065 6.519108 7.129051 8.450172 0.000000 2.435513 8.073808 8.497600 6.396993 7.732998 7.156349 8.594744 7.380946 6.846792 5.093927 5.236476 4.088732 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5.015684 2.528406 4.347420 0.000000 6.136721 11.807522 12.533541 8.695308 11.616270 8.827196 10.371729 8.369400 8.397712 7.695858 8.450830 6.319129 8.451925 9.520454 5.453624 9.493467 10.459692 10.432202 3.941325 3.442624 3.441159 2.180810 2.183341 1.095907 9.624908 10.851723 10.715741 10.864673 7.296009 8.957725 8.751809 9.000397 8.787582 7.331490 6.028353 7.801758 9.733277 9.733382 11.333780 4.336645 4.360226 2.511427 2.514573 0.000000 C19H20N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:7,8,9,24,22,23,20,21,13,14,16,17,12,11,19,18,10,15,6,4,5,1,2,3/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1/rA:44O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s6;s6;s6;s4;s10;s10;s11;s11;s1s12;s13;s14;s5s16s17;s15;s19;s19;s20;s21;s22s23;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2666606 0.1363845 0.0968478 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= 17020 NPrTT= 87300 LenC2= 14183 LenP2D= 43982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.33D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 264 265 266 267 268 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1069.13541127318 -1069.23049678057 -0.095085507391 -1066.97077345156 2.259723329008 -1069.51165296078 -2.540879509225 -1069.40204667520 0.109606285588 -1069.60965159046 -0.207604915266 -1069.63627372355 -0.026622133094 -1069.70116843794 -0.064894714385 -1069.72467970990 -0.023511271963 -1069.72827458253 -0.003594872627 -1069.72859586335 -0.000321280821 -1069.72866572200 -0.000069858648 -1069.72868809495 -0.000022372953 -1069.72870998069 -0.000021885739 -1069.72871289022 -0.000002909525 -1069.72852867784 0.000184212381 -1069.72853412640 -0.000005448563 -1069.72852416372 0.000009962678 -1069.72853523376 -0.000011070043 -1069.72853600452 -0.000000770754 -1069.72853602892 -0.000000024405 -1069.72853602925 -0.000000000323 -1069.72853602941 -0.000000000167 -1069.72853602936 0.000000000056 -1069.72853603 24 1.064465828321e+03 -6.318866524929e+03 2.271352741629e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257662 IEndB= 257662 NGot= 402653184 MDV= 402490843 LenX= 402490843 LenY= 402412002 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652460 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.17D+03 1.72D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 4.11D+02 4.22D+00. 132 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 9.97D-01 1.08D-01. 132 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 9.96D-04 4.49D-03. 90 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 2.24D-07 3.42D-05. 17 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 3.39D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 9.59D-15 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 638 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.791 -7.182 264.847 16.589 -0.583 163.242 667.570 -9.558 518.858 62.992 -18.033 359.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6906.900S 2018-04-14T02:39:45.000+02:00 -18.79427 -18.79404 -18.72882 -14.20484 -14.04750 -9.98060 -9.97943 -9.97350 -9.97312 -9.95007 -9.93737 -9.93442 -9.93417 -9.93165 -9.91619 -9.91562 -9.91498 -9.91398 -9.91296 -9.90992 -9.90824 -9.90517 -9.90506 -9.90056 -1.10274 -0.94730 -0.92170 -0.88956 -0.81627 -0.78017 -0.76814 -0.73403 -0.70812 -0.70363 -0.68433 -0.67846 -0.65015 -0.64486 -0.64368 -0.59400 -0.57956 -0.56336 -0.54937 -0.53907 -0.52895 -0.50460 -0.49013 -0.47979 -0.46238 -0.45824 -0.45080 -0.44495 -0.42677 -0.42583 -0.41902 -0.41577 -0.41209 -0.40275 -0.40202 -0.39972 -0.38152 -0.37690 -0.37523 -0.37154 -0.36167 -0.35575 -0.34962 -0.34616 -0.34243 -0.33511 -0.32911 -0.32820 -0.31636 -0.31342 -0.31166 -0.29940 -0.29476 -0.26392 -0.25575 -0.25184 -0.25121 -0.23245 -0.23199 -0.22667 -0.19648 -0.18654 -0.13433 -0.09236 -0.06224 -0.05153 -0.04217 -0.02453 0.03466 0.03861 0.05329 0.05918 0.07416 0.08561 0.08849 0.09684 0.09917 0.10355 0.10719 0.11180 0.11329 0.12277 0.12769 0.13046 0.13384 0.13899 0.14149 0.14485 0.15160 0.15450 0.15536 0.16167 0.16768 0.17073 0.17562 0.18166 0.18879 0.19194 0.20029 0.20406 0.20964 0.21303 0.21756 0.22241 0.23575 0.24082 0.24961 0.25212 0.26108 0.26552 0.26815 0.27167 0.27596 0.27853 0.28435 0.29592 0.30623 0.30819 0.31072 0.31497 0.32188 0.32951 0.33182 0.33336 0.33645 0.34308 0.35030 0.35144 0.35787 0.35788 0.36381 0.36574 0.36768 0.37311 0.37456 0.38113 0.38681 0.39185 0.39885 0.40498 0.40836 0.41387 0.41488 0.42311 0.42698 0.43506 0.43897 0.44547 0.44816 0.46402 0.47000 0.48000 0.48780 0.49067 0.50214 0.51939 0.52753 0.53715 0.54586 0.55157 0.55801 0.56209 0.57610 0.58131 0.58902 0.60411 0.61373 0.62435 0.63360 0.63728 0.65915 0.66338 0.67523 0.68214 0.68403 0.69644 0.71819 0.73164 0.74641 0.75281 0.77209 0.78714 0.80773 0.81901 0.84167 0.86396 0.86554 0.87324 0.89446 0.90051 0.91180 0.91999 0.92302 0.93859 0.94826 0.95269 0.97177 0.98564 0.99676 1.00389 1.02748 1.03520 1.04139 1.04802 1.05861 1.06397 1.07707 1.11510 1.12584 1.13084 1.14071 1.16035 1.16770 1.17666 1.19406 1.19879 1.21084 1.23106 1.23312 1.25269 1.27378 1.28952 1.32026 1.36373 1.38052 1.41097 1.45603 1.48163 1.53861 1.55112 1.72996 1.75439 22.25325 22.38673 22.48143 22.49035 22.53622 22.55113 22.55341 22.56903 22.60370 22.61026 22.61479 22.62363 22.63962 22.67184 22.68735 22.70372 22.75525 22.76240 22.77463 31.35019 31.52228 41.45475 41.55748 41.58924 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.255728 -0.210823 -0.213871 -0.443597 0.024397 0.272953 -0.745172 -0.679519 -0.681473 0.366446 0.289275 -0.436850 -0.323557 -0.384664 0.057028 -0.355932 -0.357318 0.378170 0.314426 -0.362699 -0.368352 -0.246967 -0.234949 -0.234379 0.322145 0.220059 0.232937 0.226896 0.226674 0.220974 0.217015 0.221586 0.214130 0.241966 0.208828 0.261138 0.260936 0.285530 0.284868 0.221504 0.279588 0.225800 0.230294 0.230285 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C C C C C C C C C C C C C -0.255728 -0.210823 -0.213871 -0.121452 0.024397 0.272953 -0.065280 -0.014857 -0.003789 0.366446 0.289275 -0.228022 -0.062419 -0.123729 0.057028 -0.070401 -0.072450 0.378170 0.314426 -0.141196 -0.088764 -0.021167 -0.004655 -0.004094 0.00000 2.34541683e+00 3.05766905e+00 4.03413848e-01 3.69791298e+02 -7.18183485e+00 2.64846650e+02 1.65892420e+01 -5.83065144e-01 1.63242159e+02 -5.2030 -3.0108 -0.0009 -0.0008 -0.0005 4.8601 18.5208 26.7467 33.5689 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4646 26.7308 33.5490 35.4413 46.3625 56.1942 66.8514 90.2539 119.2652 133.3446 145.7185 156.4450 166.0187 185.1522 202.9559 237.4993 247.9416 260.6213 269.5015 283.9228 312.9688 353.9399 362.2196 393.9289 402.5617 407.3607 423.1723 430.0924 460.3070 479.8627 498.4362 503.4710 525.3777 540.3559 614.2059 615.3876 635.6171 657.4980 671.3061 673.3916 692.2059 701.3094 725.4307 744.0197 768.6682 788.3895 804.1252 836.9573 849.4699 856.0292 860.1153 861.0968 912.4190 920.0485 925.6630 938.2551 950.9614 984.7605 984.8358 989.5774 992.9844 1004.5327 1005.9960 1020.8835 1029.3357 1031.3578 1056.6591 1084.4632 1091.9614 1108.2329 1135.4590 1171.5270 1178.5254 1187.1590 1211.6536 1217.4292 1220.0956 1226.0666 1230.5290 1292.2466 1310.3518 1339.1189 1356.7723 1370.3687 1383.0787 1383.2648 1385.4900 1392.8384 1406.9661 1412.6028 1430.9555 1454.3363 1463.8381 1466.7721 1472.6508 1475.8397 1481.0283 1482.9314 1495.4322 1506.4038 1508.3658 1582.2644 1588.8494 1599.9868 1607.1143 1609.6704 2979.0063 2992.4176 2997.5434 3071.6446 3085.8891 3089.4504 3099.9572 3103.3124 3110.0448 3123.1660 3132.3789 3144.3964 3146.7085 3155.9375 3160.1320 3167.0573 3183.8712 3187.2911 3191.1959 3511.5918 4.9072 6.8776 4.5079 5.2638 2.8217 4.0491 6.9831 4.9031 2.6342 2.1287 4.6427 3.5467 2.9386 2.2716 1.7577 3.4791 3.0985 1.2048 3.6137 4.6269 5.2266 2.5941 3.0803 3.7869 2.8573 2.8970 4.2631 3.4481 3.1148 4.6558 3.9495 5.9788 1.1509 3.8877 6.3600 6.4146 6.5913 5.3391 4.5058 5.3375 3.9297 1.5059 4.4820 6.2619 3.8406 2.0048 5.9541 1.8181 1.2414 1.2684 1.7128 4.2921 1.7175 1.8084 2.5595 1.4771 1.1979 1.3851 1.3896 5.3610 1.3666 3.0859 1.3452 2.3086 1.4074 1.5511 2.3041 1.6930 3.2208 1.2958 2.5201 1.0635 1.3425 1.1468 2.3573 2.9310 4.0695 2.9416 3.0171 1.2692 1.3722 3.0567 6.3833 1.9330 1.7292 1.3413 2.5714 8.9029 1.2824 3.5702 2.3331 1.0506 1.0677 1.0473 1.3463 2.2034 1.6216 1.0731 1.0930 6.6615 1.6784 5.8143 6.9168 5.9299 6.2385 6.1464 1.0367 1.0361 1.0370 1.1002 1.1003 1.0998 1.0984 1.0981 1.0978 1.0847 1.0879 1.0929 1.0901 1.0956 1.0901 1.1005 1.0947 1.0963 1.0874 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