Gaussian 09 GINC-KIMIK2078 CBGUSER 000290346 EM64L-G09RevD.01 12-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 348.2689999999997 0 1 AuxInfo=1/0/N:27,20,17,25,28,16,15,21,23,24,18,19,26,12,22,9,13,8,6,14,7,5,11,10,4,3,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,27.1,28.1/rA:44O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s1s3s5;s2s3s6;s6s9;s3;s4s7;s8;s9;s15;s13;s13;s16s17;s14;;s18s22;s19s22;s21;s4;s22;s25s26;s12;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8712.inp" -scrdir="/scratch/" chk=000290346.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 000290346 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 14 14 12 12 12 12 12 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 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 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 0 0 2 2 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 22 23 24 25 25 26 26 27 27 27 28 10 11 10 11 13 14 26 6 7 10 11 12 8 14 9 15 12 16 29 18 19 21 17 30 20 31 20 32 23 33 24 34 35 25 36 23 24 27 37 38 28 39 28 40 41 42 43 44 1.2018 1.2028 1.4534 1.4482 1.4443 1.3625 1.3569 1.4412 1.3663 1.4985 1.4985 1.3586 1.4512 1.4874 1.4219 1.4263 1.4429 1.4257 1.0918 1.4064 1.4061 1.4069 1.3767 1.092 1.3764 1.0903 1.4199 1.0902 1.3942 1.0926 1.3945 1.0924 1.0902 1.3982 1.0878 1.404 1.4037 1.494 1.0892 1.0891 1.3972 1.0905 1.4057 1.0969 1.0981 1.0981 1.1002 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 10 10 11 14 6 6 7 5 5 11 5 5 8 7 7 9 8 8 12 1 1 3 2 2 3 6 6 9 3 3 18 4 4 7 8 8 17 9 9 20 15 15 20 13 13 23 13 13 24 16 16 17 14 14 25 23 23 24 18 18 22 19 19 22 21 21 28 4 4 28 22 22 22 41 41 42 25 25 26 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 11 13 13 26 7 10 10 11 12 12 8 14 14 9 15 15 12 16 16 3 5 5 3 6 6 9 29 29 18 19 19 7 21 21 17 30 30 20 31 31 20 32 32 23 33 33 24 34 34 17 35 35 25 36 36 24 27 27 22 37 37 22 38 38 28 39 39 28 40 40 41 42 43 42 43 43 26 44 44 111.6983 124.1898 124.1104 117.8115 121.2277 108.4737 130.2975 108.8927 122.0221 129.0826 118.4344 121.0957 120.469 119.7045 121.5226 118.7729 120.3399 119.4626 120.1971 124.4765 129.9906 105.5191 125.3095 129.281 105.4093 118.2668 121.9311 119.8018 119.8663 119.9674 120.1663 116.3144 122.9209 120.7621 120.6653 119.0475 120.2832 120.4571 118.8784 120.6644 120.4289 120.5775 118.9932 119.5782 120.7191 119.6974 119.5704 120.7296 119.6929 120.2124 120.7424 119.045 118.3031 120.6965 120.9904 119.1559 120.406 120.434 120.7603 119.2667 119.9731 120.7681 119.2596 119.9723 119.5196 120.0934 120.3859 122.7802 115.7911 121.4286 112.2962 112.2743 110.6572 106.9028 107.2244 107.1927 118.6594 120.9051 120.4338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 11 11 13 13 10 10 13 13 10 10 11 11 26 26 14 14 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 11 11 5 5 14 14 5 5 8 8 7 7 15 15 7 7 9 9 8 8 16 16 8 8 12 12 3 3 19 19 3 3 18 18 4 4 7 7 8 8 30 30 9 9 31 31 15 15 32 32 13 13 33 33 13 13 34 34 14 14 36 36 24 24 27 27 23 23 27 27 23 23 23 24 24 24 21 21 39 39 4 4 40 40 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 10 10 10 10 11 11 11 11 13 13 13 13 14 14 26 26 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 12 12 12 12 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 17 17 17 17 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 28 28 1 5 1 5 2 6 2 6 18 19 18 19 7 21 28 40 11 12 11 12 8 14 8 14 1 3 1 3 2 3 2 3 9 29 9 29 9 15 9 15 4 21 4 21 12 16 12 16 17 30 17 30 6 29 6 29 20 31 20 31 23 33 23 33 24 34 24 34 25 36 25 36 20 32 20 32 17 35 17 35 16 35 16 35 22 37 22 37 22 38 22 38 28 39 28 39 18 37 18 37 19 38 19 38 41 42 43 41 42 43 26 44 26 44 25 44 25 44 -178.3189 0.4462 2.1167 -179.1182 -179.8067 0.0519 -0.2419 179.6166 154.4898 -25.5619 -25.0214 154.9269 178.5164 -0.9012 0.5997 -179.2623 -178.7997 0.6727 0.8436 -179.684 -0.5701 179.7721 179.8735 0.2156 177.8821 -0.7891 -2.5178 178.811 179.2926 -0.5583 -0.1312 -179.9821 -0.152 -179.9682 179.205 -0.6112 -0.0072 179.9977 179.6529 -0.3422 -103.5282 75.9029 76.8209 -103.748 0.5117 -179.6998 -179.4931 0.2954 179.7667 -0.961 -0.2284 179.0439 -0.4266 179.3937 179.7865 -0.3932 -0.139 179.9845 179.6498 -0.2267 179.8273 0.6681 -0.1209 -179.2801 179.9052 0.8747 -0.1467 -179.1771 0.7174 179.5839 -178.6751 0.1914 0.0006 179.7827 -179.2627 0.5195 -0.0913 -179.9255 179.7829 -0.0512 0.1626 179.9995 -179.623 0.214 0.3126 -179.6821 179.4804 -0.5143 0.227 -179.7678 179.2676 -0.7273 -0.2098 179.3944 -179.0728 0.5314 -0.2335 179.7612 -179.499 0.4957 -0.0392 179.9556 179.2261 -0.7791 -150.8386 -30.3383 89.3841 29.9054 150.4057 -89.8719 -0.0669 179.4527 -179.6698 -0.1503 -0.1297 -179.6516 179.7247 0.2027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 264 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= 20100 NPrTT= 104832 LenC2= 16375 LenP2D= 50894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 2.05D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00659 0.00845 0.00940 0.01047 0.01130 0.01162 0.01545 0.01586 0.01639 0.01667 0.01674 0.01705 0.01725 0.01805 0.01875 0.01958 0.01966 0.02020 0.02033 0.02055 0.02062 0.02068 0.02072 0.02077 0.02089 0.02091 0.02095 0.02096 0.02107 0.02112 0.02116 0.02120 0.02129 0.02166 0.02194 0.02235 0.02277 0.03575 0.04083 0.07148 0.07268 0.15440 0.15811 0.15953 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16016 0.16034 0.16099 0.21821 0.21986 0.22003 0.22242 0.22410 0.22756 0.23401 0.23690 0.24269 0.24493 0.24684 0.24832 0.24890 0.24992 0.24995 0.24998 0.25016 0.25199 0.25299 0.26338 0.29470 0.31238 0.31432 0.33052 0.33483 0.33682 0.33893 0.33956 0.34029 0.34086 0.34554 0.34615 0.34671 0.34711 0.34760 0.34783 0.34789 0.34814 0.34860 0.34917 0.35086 0.35132 0.35713 0.37717 0.38114 0.38702 0.39191 0.39585 0.40416 0.41110 0.41490 0.41638 0.41926 0.42476 0.43783 0.44654 0.44875 0.45393 0.45599 0.45821 0.47263 0.47960 0.50212 0.50743 0.51488 0.52082 0.53673 0.78252 1.03705 RFO step: Lambda=-1.01446836D-06. 1 2 3 0.00145478 0.00000104 0.00000000 0.00000114 0.00000107 0.00000107 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.37175 2.37268 2.73222 2.71875 2.71986 2.59427 2.57681 2.70692 2.64702 2.83457 2.80926 2.61262 2.75512 2.83482 2.75296 2.70833 2.71136 2.70534 2.06997 2.67806 2.67749 2.67989 2.64326 2.06287 2.63935 2.07121 2.69779 2.06979 2.66318 2.06379 2.66364 2.06335 2.06954 2.66483 2.06557 2.68020 2.68010 2.86902 2.07213 2.07219 2.67046 2.06885 2.67074 2.07135 2.08665 2.08678 2.09318 2.06839 1.93928 2.17299 2.17090 2.05970 2.12229 1.87553 2.28392 1.91100 2.13682 2.23513 2.04826 2.12536 2.10952 2.09710 2.12913 2.05679 2.09545 2.08785 2.09987 2.16969 2.26040 1.85306 2.19994 2.23747 1.84577 2.06634 2.10808 2.10875 2.09389 2.10177 2.08752 2.03970 2.13047 2.11301 2.11547 2.07717 2.09039 2.11024 2.06981 2.10313 2.10643 2.08931 2.08744 2.09053 2.09604 2.09655 2.09020 2.09682 2.09600 2.08955 2.10096 2.09268 2.08036 2.09549 2.10732 2.05547 2.11351 2.11405 2.12115 2.07701 2.08501 2.12142 2.07709 2.08468 2.07737 2.09840 2.10738 2.15459 2.01781 2.11079 1.94735 1.94674 1.93705 1.88589 1.87203 1.87123 2.06376 2.11936 2.10007 3.12831 -0.00502 -0.00927 3.14059 3.13474 -0.00452 -0.01086 3.13306 2.50941 -0.63469 -0.62765 2.51144 3.12726 -0.01495 0.01321 -3.12800 -3.10571 0.01403 -0.01607 3.10367 -0.01606 3.13659 -3.09211 0.06054 -3.11980 0.01294 -0.03672 3.09602 -3.12628 0.01292 0.03875 -3.10524 -0.00168 -3.13735 3.11374 -0.02193 0.00692 -3.11450 3.13755 0.01614 -2.18544 0.95677 0.96760 -2.17338 0.00472 -3.13160 3.12696 -0.00937 3.12466 -0.03603 0.00280 3.12530 -0.00734 3.12833 3.12895 -0.01857 0.00768 -3.13791 -3.12863 0.00896 3.13249 0.00302 -0.00662 -3.13609 -3.14072 0.02050 -0.00162 -3.12359 0.00450 3.13997 -3.13774 -0.00227 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-0.00034 0.00105 0.00147 0.00114 0.00170 0.00137 0.00019 0.00049 -0.00114 -0.00085 -0.00053 -0.00071 0.00083 0.00065 -0.00001 -0.00011 -0.00030 -0.00041 0.00027 0.00011 0.00057 0.00040 -0.00012 0.00011 -0.00022 0.00001 -0.00007 0.00012 0.00003 0.00022 -0.00035 -0.00015 -0.00001 0.00019 -0.00024 -0.00031 -0.00006 -0.00013 0.00034 -0.00020 0.00051 -0.00003 -0.00037 0.00017 -0.00030 0.00025 0.00020 0.00004 -0.00003 -0.00019 0.00020 0.00009 0.00001 -0.00010 0.00036 0.00008 0.00015 -0.00012 0.00002 0.00018 -0.00004 0.00011 -0.00022 -0.00011 -0.00016 -0.00004 0.00003 0.00013 0.00008 -0.00004 0.00006 0.00001 -0.00014 -0.00029 0.00014 -0.00001 -0.00011 0.00004 0.00000 0.00014 2.37213 2.37310 2.73189 2.71845 2.71941 2.59442 2.57690 2.70674 2.64740 2.83459 2.80914 2.61277 2.75536 2.83512 2.75339 2.70850 2.71104 2.70530 2.06994 2.67801 2.67738 2.67974 2.64331 2.06266 2.63927 2.07120 2.69758 2.06979 2.66313 2.06384 2.66359 2.06342 2.06954 2.66488 2.06552 2.68022 2.68010 2.86903 2.07217 2.07223 2.67047 2.06883 2.67065 2.07139 2.08661 2.08674 2.09314 2.06837 1.93914 2.17298 2.17105 2.05978 2.12247 1.87530 2.28395 1.91103 2.13690 2.23501 2.04793 2.12538 2.10983 2.09713 2.12939 2.05646 2.09555 2.08789 2.09973 2.16919 2.26068 1.85328 2.19966 2.23763 1.84589 2.06627 2.10796 2.10894 2.09392 2.10168 2.08758 2.03983 2.13031 2.11304 2.11563 2.07725 2.09015 2.11034 2.06986 2.10298 2.10646 2.08932 2.08740 2.09049 2.09599 2.09664 2.09016 2.09676 2.09610 2.08954 2.10090 2.09275 2.08049 2.09536 2.10732 2.05538 2.11356 2.11409 2.12120 2.07694 2.08504 2.12148 2.07700 2.08470 2.07735 2.09837 2.10742 2.15457 2.01801 2.11061 1.94722 1.94660 1.93696 1.88612 1.87210 1.87131 2.06374 2.11945 2.09999 3.12783 -0.00619 -0.00974 3.13943 3.13386 -0.00347 -0.01175 3.13410 2.50940 -0.63459 -0.62764 2.51155 3.12704 -0.01485 0.01333 -3.12797 -3.10562 0.01435 -0.01626 3.10371 -0.01618 3.13669 -3.09187 0.06100 -3.11972 0.01375 -0.03696 3.09652 -3.12480 0.01241 0.03998 -3.10600 -0.00193 -3.13750 3.11377 -0.02180 0.00679 -3.11323 3.13721 0.01719 -2.18397 0.95791 0.96930 -2.17201 0.00491 -3.13112 3.12581 -0.01021 3.12413 -0.03674 0.00363 3.12595 -0.00734 3.12822 3.12865 -0.01897 0.00795 -3.13781 -3.12806 0.00936 3.13237 0.00313 -0.00684 -3.13608 -3.14079 0.02062 -0.00159 -3.12337 0.00415 3.13982 -3.13775 -0.00207 0.00544 -3.14143 -3.11673 0.01957 0.00115 3.13976 -3.13619 0.00241 -0.00795 3.13661 3.13892 0.00030 0.00593 -3.14019 3.13516 -0.01096 0.01128 -3.13346 3.13307 -0.01167 0.00849 3.13988 -3.12714 0.00425 0.00340 -3.13364 -3.11938 0.02676 -0.01207 3.13269 3.11071 -0.02772 -2.64342 -0.53227 1.55305 0.51761 2.62877 -1.56911 -0.01000 3.13101 -3.14133 -0.00032 -0.00098 3.14119 3.14031 -0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000048 0.007344 0.001455 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.116788e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 22 23 24 25 25 26 26 27 27 27 28 10 11 10 11 13 14 26 6 7 10 11 12 8 14 9 15 12 16 29 18 19 21 17 30 20 31 20 32 23 33 24 34 35 25 36 23 24 27 37 38 28 39 28 40 41 42 43 44 1.2551 1.2556 1.4458 1.4387 1.4393 1.3728 1.3636 1.4324 1.4007 1.5 1.4866 1.3825 1.4579 1.5001 1.4568 1.4332 1.4348 1.4316 1.0954 1.4172 1.4169 1.4181 1.3988 1.0916 1.3967 1.096 1.4276 1.0953 1.4093 1.0921 1.4095 1.0919 1.0952 1.4102 1.0931 1.4183 1.4182 1.5182 1.0965 1.0966 1.4131 1.0948 1.4133 1.0961 1.1042 1.1043 1.1077 1.0945 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 10 10 11 14 6 6 7 5 5 11 5 5 8 7 7 9 8 8 12 1 1 3 2 2 3 6 6 9 3 3 18 4 4 7 8 8 17 9 9 20 15 15 20 13 13 23 13 13 24 16 16 17 14 14 25 23 23 24 18 18 22 19 19 22 21 21 28 4 4 28 22 22 22 41 41 42 25 25 26 3 3 3 4 5 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119.4433 119.0242 120.2292 120.744 123.4489 115.6118 120.9394 111.5748 111.5403 110.985 108.0536 107.2592 107.2135 118.2448 121.4303 120.325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 11 11 13 13 10 10 13 13 10 10 11 11 26 26 14 14 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 11 11 5 5 14 14 5 5 8 8 7 7 15 15 7 7 9 9 8 8 16 16 8 8 12 12 3 3 19 19 3 3 18 18 4 4 7 7 8 8 30 30 9 9 31 31 15 15 32 32 13 13 33 33 13 13 34 34 14 14 36 36 24 24 27 27 23 23 27 27 23 23 23 24 24 24 21 21 39 39 4 4 40 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 10 10 10 10 11 11 11 11 13 13 13 13 14 14 26 26 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 12 12 12 12 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 17 17 17 17 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 28 1 5 1 5 2 6 2 6 18 19 18 19 7 21 28 40 11 12 11 12 8 14 8 14 1 3 1 3 2 3 2 3 9 29 9 29 9 15 9 15 4 21 4 21 12 16 12 16 17 30 17 30 6 29 6 29 20 31 20 31 23 33 23 33 24 34 24 34 25 36 25 36 20 32 20 32 17 35 17 35 16 35 16 35 22 37 22 37 22 38 22 38 28 39 28 39 18 37 18 37 19 38 19 38 41 42 43 41 42 43 26 44 26 44 25 44 25 179.2388 -0.2876 -0.5312 179.9425 179.6072 -0.2592 -0.6225 179.5111 143.7784 -36.3649 -35.9616 143.8951 179.1788 -0.8568 0.7569 -179.2212 -177.944 0.8038 -0.9207 177.8271 -0.9201 179.7136 -177.1648 3.4689 -178.7514 0.7416 -2.1039 177.389 -179.1224 0.7402 2.22 -177.9174 -0.0965 -179.757 178.4042 -1.2563 0.3962 -178.4475 179.7686 0.9249 -125.2164 54.8188 55.4393 -124.5254 0.2705 -179.4277 179.1614 -0.5368 179.0297 -2.0642 0.1604 179.0665 -0.4203 179.2401 179.2758 -1.0639 0.4401 -179.7892 -179.2573 0.5134 179.4786 0.1733 -0.3792 -179.6846 -179.95 1.1745 -0.0928 -178.9683 0.2576 179.9073 -179.7795 -0.1298 0.3254 -179.9732 -178.5725 1.1289 0.0463 179.9064 -179.72 0.14 -0.4345 179.7048 179.8638 0.0031 0.3285 -179.9221 179.6336 -0.617 0.6352 -179.5389 179.5112 -0.6628 0.4663 179.8973 -179.1809 0.25 0.1936 -179.5546 -178.725 1.5267 -0.6786 179.4961 178.2397 -1.5855 -151.4586 -30.5041 88.9783 29.659 150.6136 -89.904 -0.5648 179.4103 -179.9928 -0.0177 -0.05 179.9746 179.927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.2689999999997 AuxInfo=1/0/N:27,20,17,25,28,16,15,21,23,24,18,19,26,12,22,9,13,8,6,14,7,5,11,10,4,3,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,27.1,28.1/rA:44O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s1s3s5;s2s3s6;s6s9;s3;s4s7;s8;s9;s15;s13;s13;s16s17;s14;;s18s22;s19s22;s21;s4;s22;s25s26;s12;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.646667 0.000000 2.352503 2.357477 0.000000 3.729912 6.807387 5.231027 0.000000 2.450444 3.563588 2.350171 3.369245 0.000000 3.559646 2.444240 2.344343 4.635560 1.441151 0.000000 3.157122 4.814785 3.693689 2.421835 1.366251 2.446456 0.000000 4.578247 5.224981 4.707775 3.217543 2.420900 2.804763 1.451199 0.000000 5.238779 4.536111 4.693987 4.516037 2.806539 2.405125 2.484517 1.421911 0.000000 1.201825 3.553101 1.453395 3.879040 1.498501 2.385585 2.600075 3.874384 4.281635 0.000000 3.547062 1.202801 1.448218 5.647117 2.391811 1.498454 3.691649 4.283667 3.852808 2.401268 0.000000 4.814273 3.118947 3.675954 5.111534 2.449310 1.358605 2.869945 2.485284 1.442929 3.683966 2.580327 0.000000 2.952665 2.961168 1.444339 6.328320 3.750883 3.745402 5.056660 6.140064 6.124748 2.560800 2.555285 5.036372 0.000000 3.087001 6.046843 4.484501 1.362480 2.485546 3.818827 1.487364 2.550926 3.847523 3.106348 4.864142 4.357277 5.660492 0.000000 5.620803 6.642135 6.070784 3.321340 3.735129 4.230365 2.510916 1.426303 2.451237 5.102701 5.709405 3.778599 7.485335 2.951871 0.000000 6.659521 5.547641 6.044465 5.557957 4.232141 3.709264 3.786524 2.459431 1.425736 5.705436 5.061838 2.486815 7.454602 5.010330 2.809726 0.000000 6.919848 7.329700 7.121089 4.612496 4.856546 5.047365 3.768031 2.435673 2.813554 6.300555 6.544047 4.256453 8.560417 4.328506 1.376678 2.424304 0.000000 4.289590 2.860081 2.467253 7.455615 4.771811 4.422280 6.117908 7.047944 6.807903 3.788087 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6.488677 4.240404 5.137513 6.520370 5.150831 7.331397 7.109707 7.444304 2.753782 4.998165 7.538815 6.245653 8.742294 7.205739 7.424117 2.414977 9.508546 9.680500 8.327550 1.397171 1.405711 10.749220 0.000000 5.705754 2.993543 4.221213 6.176186 3.450656 2.146359 3.961716 3.469748 2.199993 4.528953 2.890457 1.091789 5.445697 5.449055 4.649033 2.717642 4.888802 5.725620 6.632979 4.089367 6.284809 8.035735 7.079989 7.828056 7.651065 7.515900 9.463195 8.201314 0.000000 5.560444 7.319915 6.423365 2.747877 4.084876 4.876183 2.729940 2.176963 3.437789 5.271167 6.291719 4.657478 7.777827 2.571823 1.091972 3.901637 2.145644 8.835697 8.221370 3.420616 3.283315 10.479215 10.124629 9.596480 3.994352 3.532610 11.938515 4.107509 5.604577 0.000000 7.312033 5.455932 6.369712 6.542853 4.862431 4.043409 4.654924 3.440843 2.173224 6.265268 5.204787 2.693971 7.715701 5.972966 3.899990 1.090286 3.419457 8.129023 8.795886 2.147967 6.845254 10.406153 9.502594 10.075971 8.122601 7.827722 11.858915 8.567668 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AuxInfo=1/0/N:27,20,17,25,28,16,15,21,23,24,18,19,26,12,22,9,13,8,6,14,7,5,11,10,4,3,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,27.1,28.1/rA:44O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s1s3s5;s2s3s6;s6s9;s3;s4s7;s8;s9;s15;s13;s13;s16s17;s14;;s18s22;s19s22;s21;s4;s22;s25s26;s12;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.732196 0.000000 2.389885 2.402555 0.000000 4.099484 7.091167 5.560779 0.000000 2.494138 3.602026 2.355526 3.573305 0.000000 3.590813 2.468777 2.332657 4.793699 1.432439 0.000000 3.216378 4.880192 3.733213 2.448746 1.400742 2.473172 0.000000 4.639004 5.257249 4.730737 3.091180 2.442247 2.822305 1.457947 0.000000 5.310404 4.532112 4.706347 4.474908 2.833490 2.420031 2.526218 1.456805 0.000000 1.255077 3.587366 1.445828 4.214180 1.499989 2.364572 2.638393 3.900375 4.304074 0.000000 3.577099 1.255569 1.438703 5.888993 2.383897 1.486599 3.717200 4.291991 3.847724 2.378828 0.000000 4.873985 3.117313 3.683123 5.178584 2.467268 1.382541 2.907964 2.504982 1.434792 3.692037 2.579862 0.000000 2.972418 2.995361 1.439290 6.702597 3.751844 3.729156 5.091847 6.158808 6.129730 2.553333 2.545625 5.035395 0.000000 3.159866 6.135884 4.547591 1.372828 2.534834 3.857135 1.500122 2.572958 3.904701 3.175910 4.907035 4.408067 5.722628 0.000000 5.705164 6.676007 6.109732 3.052642 3.772711 4.253961 2.528551 1.433188 2.475225 5.152769 5.725100 3.793236 7.522235 2.987773 0.000000 6.737611 5.533587 6.059696 5.448386 4.264927 3.733042 3.829783 2.496730 1.431606 5.733134 5.061627 2.486290 7.460666 5.069656 2.834015 0.000000 7.022212 7.356755 7.168323 4.350830 4.908839 5.083943 3.808578 2.467371 2.839867 6.362299 6.567068 4.274577 8.603970 4.386445 1.398751 2.442532 0.000000 4.250098 2.979714 2.473431 7.767585 4.767198 4.434449 6.134297 7.056313 6.817623 3.753075 3.052422 5.583623 1.417170 6.890316 8.455185 8.048189 9.437625 0.000000 2.966351 4.274482 2.478776 7.035181 4.466441 4.752974 5.673177 6.895473 7.071028 3.069684 3.750055 6.103924 1.416864 6.006497 8.175076 8.447248 9.353473 2.449462 0.000000 7.474657 6.868889 7.153245 5.406431 5.114514 4.880461 4.327751 2.869973 2.460554 6.613950 6.293136 3.767480 8.583051 5.267599 2.456198 1.396683 1.427610 9.262308 9.480816 0.000000 2.966596 6.591164 4.741697 2.441924 3.169347 4.540003 2.541077 3.693882 4.936423 3.344694 5.355694 5.278400 5.718770 1.418136 4.087954 6.128437 5.449696 7.033744 5.672293 6.346123 0.000000 5.232493 5.243229 4.294247 9.225147 6.578632 6.552232 7.875502 9.003499 8.966577 5.254427 5.238736 7.806861 2.854979 8.309937 10.348290 10.268293 11.455323 2.467467 2.467817 11.424856 8.084704 0.000000 5.208979 4.242274 3.760909 8.949223 6.089189 5.826457 7.441550 8.427462 8.220589 4.942378 4.430276 6.979406 2.445061 8.081327 9.815880 9.450524 10.827927 1.409296 2.817107 10.668525 8.091734 1.418299 0.000000 4.233322 5.228529 3.764428 8.323641 5.858149 6.071132 7.068454 8.294021 8.430776 4.448707 4.934269 7.399974 2.444770 7.346689 9.577030 9.790722 10.755085 2.816655 1.409538 10.857721 6.949832 1.418249 2.428457 0.000000 3.827200 7.913540 5.917820 2.835677 4.510650 5.911841 3.824292 4.885266 6.220664 4.504478 6.670150 6.650385 6.736047 2.439403 5.003474 7.339647 6.327765 8.059485 6.494874 7.391812 1.410167 8.851501 9.005376 7.647041 0.000000 4.705776 8.277911 6.535929 1.363589 4.742480 6.050381 3.701898 4.393083 5.808656 5.125070 7.047897 6.515666 7.536067 2.345719 4.156694 6.735688 5.374833 8.654823 7.664641 6.563534 2.766211 9.857142 9.733302 8.868089 2.425838 0.000000 6.630839 6.624425 5.812160 10.644005 8.091288 8.060610 9.376008 10.519579 10.477545 6.745766 6.721747 9.297989 4.372970 9.752455 11.858730 11.767961 12.972924 3.859521 3.859999 12.936984 9.457952 1.518220 2.557486 2.557834 10.132335 11.203179 0.000000 4.633075 8.688530 6.736476 2.445658 5.171923 6.571248 4.287185 5.179957 6.601331 5.292824 7.433704 7.194860 7.594939 2.787581 5.041032 7.614372 6.303840 8.828984 7.466056 7.496636 2.432954 9.724199 9.799467 8.599045 1.413148 1.413295 11.001376 0.000000 5.749322 2.943408 4.202494 6.249177 3.460386 2.159041 4.003156 3.503766 2.206590 4.518088 2.868979 1.095383 5.414063 5.503206 4.679089 2.734677 4.923114 5.733680 6.581920 4.126928 6.347990 8.036693 7.090052 7.788271 7.729825 7.594293 9.480746 8.289885 0.000000 5.660305 7.373879 6.481428 2.402400 4.134832 4.907572 2.749783 2.182490 3.466345 5.342559 6.321064 4.679961 7.837271 2.611835 1.091623 3.925445 2.159736 8.862781 8.343991 3.443337 3.619031 10.596287 10.177031 9.731137 4.282836 3.279567 12.085347 4.150028 5.638965 0.000000 7.385591 5.423497 6.376664 6.467541 4.893413 4.068571 4.703046 3.482764 2.180045 6.285413 5.200826 2.694530 7.710427 6.036528 3.930011 1.096036 3.442425 8.143030 8.788234 2.169318 7.060683 10.434723 9.523260 10.077471 8.321989 7.778214 11.904019 8.650071 2.481181 5.021456 0.000000 7.863089 8.449347 8.185897 4.782867 5.885302 6.154854 4.688536 3.456083 3.935137 7.300936 7.640594 5.369820 9.614882 5.014295 2.162098 3.430729 1.095286 10.480811 10.311036 2.186890 6.010515 12.458022 11.864276 11.715428 6.704228 5.603777 13.973218 6.530888 6.000329 2.483659 4.343781 0.000000 4.737586 2.449538 2.700728 7.826071 4.749817 4.160768 6.098895 6.839529 6.425077 4.023985 2.790113 5.133418 2.180181 7.022934 8.247462 7.554144 9.117709 1.092111 3.440826 8.815219 7.368171 3.452947 2.173400 3.908748 8.476045 8.823400 4.729935 9.159605 5.139116 8.756379 7.548212 10.179195 0.000000 2.438925 4.768213 2.710311 6.472353 4.198072 4.746917 5.244808 6.541543 6.896362 2.809593 4.030369 6.098537 2.180194 5.387838 7.728821 8.294593 8.962623 3.440908 1.091879 9.220345 4.852105 3.452776 3.908907 2.173087 5.598718 7.001668 4.730004 6.659305 6.710116 7.796456 8.743183 9.866228 4.346772 0.000000 8.564311 7.689885 8.160457 6.403619 6.184305 5.855653 5.422860 3.965040 3.454869 7.682746 7.221022 4.651517 9.579596 6.333348 3.443026 2.167258 2.190027 10.199264 10.511584 1.095151 7.398091 12.406190 11.604710 11.878616 8.404779 7.509125 13.911892 8.463540 4.826689 4.340094 2.506761 2.514589 9.696234 10.273797 0.000000 2.761909 6.109099 4.293458 3.422003 3.018770 4.264068 2.760701 3.921980 4.953804 3.041427 4.924855 5.092254 5.209250 2.181494 4.527233 6.188048 5.828663 6.578948 5.071592 6.559231 1.093053 7.533563 7.601115 6.352899 2.181533 3.858779 8.897559 3.431829 6.098668 4.254701 7.028129 6.478954 6.983105 4.194222 7.608873 0.000000 6.205864 4.701130 4.636023 9.806254 6.923877 6.523285 8.281228 9.181720 8.863183 5.873103 5.099343 7.571464 3.433205 8.992768 10.581342 10.020363 11.529125 2.164960 3.913587 11.279098 9.091249 2.178026 1.096524 3.426148 10.023184 10.626377 2.763549 10.766254 7.557969 10.996172 10.001548 12.579592 2.489123 5.005387 12.171375 8.630279 0.000000 4.696179 6.228375 4.641335 8.766823 6.558302 6.910717 7.675264 8.962239 9.209468 5.119768 5.868464 8.254495 3.432988 7.786034 10.183015 10.588159 11.406916 3.913156 2.165249 11.597464 7.208806 2.177799 3.426055 1.096556 7.749430 9.174136 2.763832 8.743739 8.699922 10.249875 10.929143 12.328080 5.005261 2.488815 12.634955 6.585410 4.338463 0.000000 4.252711 8.462183 6.391208 3.930453 5.247020 6.619344 4.714694 5.801596 7.082190 5.052493 7.246596 7.428961 7.056050 3.436333 5.948217 8.213163 7.243328 8.424387 6.603397 8.289041 2.177535 8.942693 9.258113 7.651437 1.094790 3.428789 10.138286 2.185707 8.483493 5.242806 9.169540 7.599423 8.953347 5.614698 9.291803 2.520073 10.312366 7.603189 0.000000 5.615596 9.064544 7.392201 2.086390 5.600691 6.838772 4.534962 5.044766 6.421960 6.020088 7.860597 7.209796 8.382186 3.317037 4.631538 7.223210 5.695498 9.423477 8.562711 6.924064 3.861597 10.663855 10.495987 9.732642 3.431264 1.096113 11.990329 2.189012 8.259009 3.723836 8.266646 5.782144 9.534893 7.952756 7.793169 4.953695 11.343078 10.053604 4.355227 0.000000 6.749330 7.420195 6.311227 10.767993 8.483002 8.622564 9.694507 10.924855 11.017212 7.059670 7.370396 9.917253 4.894401 9.908114 12.212223 12.354548 13.391639 4.617807 4.116201 13.462993 9.497872 2.181091 3.432030 2.724587 10.030866 11.199811 1.104205 10.887729 10.196097 12.345421 12.570867 14.355770 5.563881 4.811826 14.470338 8.962443 3.759696 2.520202 9.946495 11.977399 0.000000 7.231006 6.943596 6.309035 11.126968 8.600594 8.497399 9.896016 10.998519 10.899486 7.295402 7.131514 9.690720 4.893879 10.317567 12.349415 12.158219 13.433668 4.116041 4.616989 13.350932 10.139134 2.180714 2.726824 3.429382 10.825623 11.711779 1.104276 11.605680 9.815334 12.604988 12.249655 14.444098 4.814866 5.560333 14.305825 9.649973 2.525636 3.755370 10.902506 12.437107 1.787306 0.000000 7.268097 6.844640 6.277831 11.321882 8.581756 8.448639 9.896773 10.987716 10.863224 7.295422 7.066897 9.635611 4.867410 10.344873 12.347557 12.113862 13.420076 4.350382 4.353152 13.318382 10.003874 2.176328 3.083583 3.090526 10.729855 11.922871 1.107662 11.686501 9.741926 12.621690 12.189146 14.436820 5.175419 5.183376 14.267452 9.349108 3.192954 3.204953 10.691183 12.758617 1.780998 1.780531 0.000000 5.508197 9.730943 7.710290 3.423733 6.246046 7.653178 5.380437 6.240713 7.672929 6.276691 8.475508 8.287611 8.479472 3.881396 6.001130 8.646897 7.201545 9.711116 8.245389 8.452219 3.437235 10.445905 10.608430 9.293204 2.192752 2.181174 11.653889 1.094546 9.382511 5.043586 9.695752 7.318864 10.089134 7.410366 9.382668 4.356699 11.579601 9.344582 2.543580 2.529485 11.453406 12.260525 12.364009 0.000000 0.3036390 0.1079661 0.0820426 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= 295 295 296 296 296 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 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= 20100 NPrTT= 104832 LenC2= 16319 LenP2D= 50590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 2.13D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 296 296 296 296 296 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1182.12932501938 -1181.93662323865 0.192701780729 -1182.45497754564 -0.518354306982 -1182.53074705355 -0.075769507909 -1182.58013617757 -0.049389124028 -1182.58598420287 -0.005848025301 -1182.58661307049 -0.000628867620 -1182.58667810244 -0.000065031948 -1182.58669561948 -0.000017517038 -1182.58671452915 -0.000018909671 -1182.58673181014 -0.000017280983 -1182.58672318173 0.000008628404 -1182.58673284843 -0.000009666702 -1182.58673324951 -0.000000401081 -1182.58673325127 -0.000000001752 -1182.58673325133 -0.000000000060 -1182.58673325141 -0.000000000080 -1182.58673325144 -0.000000000029 -1182.58673325 18 1.177909484816e+03 -7.437088427231e+03 2.734590685493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 402653184 MDV= 402453067 LenX= 402453067 LenY= 402355282 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. 1.11826108e+00 -5.24220566e-01 -7.28229011e-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 7 7 6 6 6 6 6 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 -0.008646046 -0.078448171 -0.000236197 -0.035672780 0.069673643 -0.000686761 -0.001352576 0.000251699 0.000849287 0.001606296 0.003048386 0.005851245 -0.019427655 0.016320706 -0.001594085 -0.019010802 -0.018843877 0.000292996 0.017218954 -0.005326756 -0.000304714 -0.001338948 -0.015834841 0.001309455 -0.008461123 0.018958199 -0.000103214 0.009587412 0.077127670 0.000454799 0.038702979 -0.067932148 0.000136275 0.017313138 0.011326046 -0.000016736 0.017530387 0.003133409 -0.000405955 0.000322894 0.001159610 0.000687916 -0.008462557 -0.014002610 0.000013507 -0.012035640 0.005710760 -0.000180593 0.013466226 0.005883375 -0.000118625 0.004015795 0.011101794 0.005426175 0.007284724 -0.008562426 -0.006514861 0.015341368 0.001129430 0.000229229 -0.001704314 0.002694379 -0.001499267 -0.007121508 -0.002096038 0.001601620 -0.001577796 0.001813449 0.000876320 -0.000728255 -0.002307169 -0.000608189 -0.001014562 -0.005134743 -0.011069186 0.001752851 -0.001642940 0.005112881 -0.011225400 -0.002224856 0.000292280 0.002132935 -0.007090428 0.006721559 -0.001327788 0.002250226 -0.000034272 0.000036747 -0.000984720 0.000120091 -0.001026465 0.003652302 -0.000078845 0.003036723 -0.001733240 0.000042084 -0.000012974 -0.001911654 -0.000508347 -0.000699367 0.001739332 0.000737590 0.002141694 0.002862219 -0.000004709 -0.001002648 0.002583868 -0.003141759 -0.003345063 0.002594216 0.001968928 -0.002138834 -0.003966269 -0.001412038 -0.000244379 -0.001973218 -0.002625073 -0.000006734 -0.000188252 -0.000733462 -0.000115495 -0.004361968 -0.000796115 -0.001485185 0.003057976 0.002832802 -0.003381782 0.001263397 -0.003893031 0.001075552 -0.004769769 0.001008995 0.078448171 0.014982529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1182.60165794672 -1182.60184701015 -0.000189063426 -1182.60182304043 0.000023969716 -1182.60183999448 -0.000016954044 -1182.60187544092 -0.000035446445 -1182.60186361686 0.000011824059 -1182.60188316496 -0.000019548098 -1182.60189185767 -0.000008692711 -1182.60189280508 -0.000000947408 -1182.60189282165 -0.000000016575 -1182.60189282336 -0.000000001709 -1182.60189282373 -0.000000000367 -1182.60189282383 -0.000000000101 -1182.60189282380 0.000000000029 -1182.60189282 14 1.176758842498e+03 -7.396010171481e+03 2.714728140541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 402653184 MDV= 402453067 LenX= 402453067 LenY= 402355282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V -18.766251 -18.765252 -14.063172 -14.007204 -10.028142 -10.024249 -9.958992 -9.951490 -9.949214 -9.944191 -9.940867 -9.940446 -9.939533 -9.935602 -9.932878 -9.931154 -9.925683 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0.135620 0.139646 0.144178 0.149569 0.151875 0.153680 0.160850 0.167657 0.170162 0.179621 0.185755 0.189325 0.192271 0.197617 0.204962 0.205809 0.208805 0.214476 0.216998 0.225593 0.229664 0.239262 0.241180 0.244587 0.249946 0.257104 0.259355 0.264692 0.267613 0.274929 0.277795 0.286002 0.291224 0.294611 0.298003 0.302192 0.311305 0.316321 0.317630 0.324734 0.327523 0.328847 0.333317 0.339255 0.339954 0.344660 0.345156 0.348365 0.356147 0.358407 0.361103 0.365261 0.366989 0.371756 0.374092 0.379141 0.381561 0.384024 0.389484 0.396310 0.396984 0.403680 0.404994 0.409819 0.412054 0.417727 0.421696 0.423213 0.426674 0.429977 0.438845 0.443943 0.449155 0.455930 0.464972 0.470129 0.473273 0.478279 0.486358 0.492434 0.507910 0.513250 0.522811 0.528477 0.537286 0.542794 0.548498 0.554403 0.563531 0.570791 0.576016 0.586051 0.599906 0.610878 0.612557 0.619264 0.631561 0.632300 0.638646 0.641369 0.650384 0.658677 0.676843 0.682887 0.700970 0.711848 0.733119 0.736793 0.745529 0.756746 0.779988 0.790471 0.797370 0.801718 0.823763 0.838506 0.849341 0.864718 0.877524 0.884463 0.889007 0.892433 0.903694 0.920416 0.930096 0.942394 0.963482 0.965178 0.982485 0.986812 0.992427 0.995073 1.003080 1.007981 1.019613 1.035531 1.039155 1.050193 1.061403 1.085766 1.095765 1.098732 1.114177 1.137282 1.142007 1.157912 1.170007 1.185376 1.196714 1.202872 1.226320 1.228480 1.234071 1.256346 1.278264 1.312429 1.323487 1.356127 1.385772 1.424772 1.457432 1.462039 1.483206 1.509324 1.688328 1.759111 22.245262 22.331527 22.411254 22.451720 22.508835 22.529364 22.545153 22.554258 22.562977 22.577689 22.593437 22.613331 22.619592 22.621335 22.653468 22.656785 22.676856 22.706513 22.711702 22.729227 22.760296 22.763765 22.784292 22.817873 31.517464 31.541110 41.539690 41.569663 29.116381 29.116817 22.044301 22.045659 15.954944 15.954923 15.953777 15.956676 15.952869 15.955461 15.953557 15.950741 15.953180 15.949699 15.952874 15.955650 15.955332 15.953775 15.955210 15.954097 15.955321 15.953544 15.956504 15.954241 15.954302 15.954805 15.954814 15.956103 2.389950 2.656450 2.193568 1.813438 1.523158 1.510513 1.550742 1.606839 1.720916 1.569963 1.664850 1.638966 1.611841 1.706915 1.534237 1.891286 1.653893 1.542403 1.536303 1.534001 1.572789 1.569023 1.530276 1.378837 1.552992 1.169025 1.189283 1.372850 1.402024 1.339262 1.488585 1.411741 1.527151 1.377474 1.331935 1.425058 1.429899 1.679377 1.507516 1.459460 1.638470 1.081316 1.123688 1.813195 1.233296 1.236198 1.618352 1.552487 1.168779 1.442386 1.455996 1.207089 1.520564 1.478544 1.223213 1.343573 1.195662 1.398165 1.725990 1.448495 1.301955 1.961332 1.356838 2.062641 1.760443 1.774452 1.465953 1.916271 1.546613 1.611329 1.467212 1.578106 1.404808 1.663335 1.558628 2.146331 1.848566 1.843871 1.383615 1.318298 1.262627 1.498648 1.502743 1.264536 1.631634 1.482095 1.276979 1.202120 1.469870 1.490015 1.309979 1.196268 1.596478 1.893085 1.415250 1.572203 1.343085 1.525614 1.231832 1.243823 1.027881 1.822292 1.410324 1.470040 1.708047 0.939437 1.392350 1.210063 1.285604 1.483305 1.506167 1.370050 1.316040 1.419682 1.443170 1.578248 1.365882 1.557716 1.256086 1.457970 1.399930 1.839697 1.662631 1.788727 1.870968 1.595986 1.586239 1.787477 1.760168 1.808690 1.460206 1.494666 1.713909 1.519353 1.650797 1.903572 1.856484 1.565180 1.899554 1.802087 1.772750 1.988447 1.684335 1.551911 1.766149 1.907548 1.982027 1.778906 2.075286 1.987815 1.869679 2.073275 1.897427 1.906662 2.064579 1.956589 1.772865 2.159239 1.888605 2.033180 1.872673 2.043374 2.348072 1.925585 1.909471 2.063342 1.929084 2.204027 1.861275 1.881596 1.882123 1.929686 2.110593 2.278345 1.912875 2.319332 2.388880 2.301302 2.379568 2.368962 2.150541 2.777496 2.348397 2.329289 2.170872 2.650858 3.297348 3.009869 2.248629 1.992213 2.461526 2.229295 2.675435 2.499322 2.357689 2.500004 2.545835 2.269340 2.190605 2.144985 2.269996 2.285404 2.450497 2.534437 2.633253 2.348571 2.680841 2.555798 2.609377 2.562484 2.794578 3.098246 2.781716 2.714397 2.849294 2.833875 2.823764 2.843805 2.975506 2.891639 3.080582 2.812921 2.864638 2.713936 2.796853 2.857060 2.986744 2.975531 2.818887 2.681106 2.723317 2.819389 2.958419 2.898746 2.687622 2.812504 3.038941 2.942096 2.854079 2.584545 2.707264 2.980694 2.979687 2.817380 2.654332 2.952858 2.848168 2.738157 2.926661 3.398512 3.224119 3.063339 3.532670 3.769807 5.169239 5.243322 57.411640 57.409013 57.406277 57.407884 57.405949 57.405739 57.411564 57.409407 57.403560 57.408373 57.403104 57.400254 57.406512 57.399210 57.398275 57.387285 57.403749 57.397977 57.398945 57.386466 57.384638 57.399802 57.383432 57.391700 80.072258 80.069372 105.843239 105.841154 1.176758842498D+03 PT8018.600S 2018-04-12T12:42:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N C C C C C 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 -0.162221 -0.165401 -0.378426 0.001233 -0.068573 0.228603 0.306613 0.176602 0.442830 0.088412 0.036705 -0.697455 0.473392 -0.031358 -0.356845 -0.457975 -0.252722 -0.347152 -0.348376 -0.236336 -0.291992 0.478233 -0.417245 -0.419250 -0.182613 -0.391088 -0.823402 -0.176620 0.274810 0.264317 0.255625 0.237454 0.281080 0.280226 0.238028 0.253094 0.237850 0.237020 0.241700 0.246015 0.226497 0.226554 0.236834 0.235322 0.00000 -10.02425 -9.95899 -9.95149 -9.94921 -9.94419 -9.94087 -9.94045 -9.93953 -9.93560 -9.93288 -9.93115 -9.92568 -9.92515 -9.92443 -9.92329 -9.92234 -9.91831 -9.91578 -9.90619 -9.90564 -9.90313 -9.90276 -9.89185 -0.98431 -0.96703 -0.88618 -0.87622 -0.82000 -0.78719 -0.76903 -0.74200 -0.73828 -0.72227 -0.69774 -0.68919 -0.67639 -0.67404 -0.64001 -0.61438 -0.60183 -0.58389 -0.58089 -0.56857 -0.55096 -0.54430 -0.53568 -0.50693 -0.49499 -0.48653 -0.46933 -0.45800 -0.44398 -0.43287 -0.43260 -0.42764 -0.42042 -0.41780 -0.40605 -0.40051 -0.39628 -0.39350 -0.38895 -0.37981 -0.37606 -0.37300 -0.37093 -0.36949 -0.36149 -0.35705 -0.35373 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.85911 0.97705 0.86389 1.31982 1.05177 1.00073 0.40912 0.21065 0.36394 1.13254 0.85913 0.97766 0.85928 1.26379 1.10450 1.00187 0.36736 0.26443 0.36364 1.15925 0.83091 0.82281 0.76399 0.97286 0.97321 1.12458 0.15643 0.08924 0.46261 1.15977 0.83026 0.88705 0.77358 0.88309 1.02752 1.00770 0.21213 0.06105 0.20092 1.17427 0.81368 0.73998 0.54991 0.91406 0.90930 0.80633 -0.01835 -0.10528 0.24982 1.17427 0.81368 0.74449 0.50064 0.90953 0.92831 0.79973 -0.04631 -0.27181 0.23326 1.17436 0.81364 0.75428 0.46622 0.92132 0.91348 0.75328 -0.08531 -0.17585 0.19544 1.17436 0.81373 0.75088 0.50745 0.92309 0.90323 0.77114 -0.06395 -0.19468 0.21799 1.17435 0.81376 0.75356 0.45536 0.92565 0.91349 0.76650 -0.09947 -0.36634 0.21333 1.17453 0.81370 0.78714 0.27421 0.88527 0.85756 0.73875 0.15925 0.08338 0.16226 1.17452 0.81378 0.78865 0.24955 0.91585 0.83572 0.73845 0.16396 0.13078 0.16666 1.17436 0.81386 0.75084 0.62413 0.92122 0.96099 0.73492 0.26790 0.21669 0.21237 1.17435 0.81413 0.76047 0.31922 0.79204 0.92436 0.86697 -0.12478 -0.07290 0.06368 1.17436 0.81382 0.75945 0.47071 0.81345 0.90941 0.85132 0.20454 -0.05892 0.04541 1.17438 0.81392 0.75556 0.56767 0.90959 0.96490 0.73792 0.03321 0.16785 0.22282 1.17437 0.81397 0.75254 0.56843 0.92240 0.93762 0.75490 0.10329 0.18115 0.24541 1.17441 0.81409 0.75545 0.54030 0.94582 0.91302 0.74518 0.14527 -0.02575 0.24664 1.17437 0.81404 0.75433 0.54488 0.91974 0.89070 0.80838 0.04328 0.18327 0.21134 1.17437 0.81404 0.75412 0.54223 0.93427 0.87695 0.80805 0.08055 0.14771 0.21393 1.17442 0.81411 0.75601 0.54131 0.93624 0.92455 0.74226 0.06668 0.04210 0.23746 1.17440 0.81396 0.75811 0.53150 0.80785 0.91625 0.88469 0.19634 0.00152 0.19223 1.17443 0.81405 0.75919 0.39241 0.90050 0.86384 0.80377 -0.12013 -0.10505 0.06654 1.17439 0.81404 0.75082 0.55937 0.92039 0.87260 0.82081 0.12384 0.14401 0.21014 1.17439 0.81405 0.75081 0.55731 0.91355 0.88327 0.81698 0.07683 0.19379 0.21124 1.17443 0.81413 0.75982 0.51579 0.79364 0.92546 0.87969 0.15784 0.06051 0.11145 1.17443 0.81415 0.76964 0.49882 0.81555 0.86485 0.90142 0.20940 0.14804 0.18959 1.17419 0.81433 0.72354 0.73010 0.87338 0.92994 0.92830 0.15034 0.24441 0.24003 1.17441 0.81416 0.75722 0.51556 0.80311 0.93908 0.86629 0.15720 0.13556 0.00817 0.51037 0.21329 0.51326 0.21669 0.51560 0.23103 0.51529 0.25090 0.51219 0.21864 0.51286 0.22196 0.51529 0.24915 0.51431 0.23240 0.51584 0.25222 0.51601 0.25319 0.51467 0.24431 0.51643 0.23879 0.51007 0.26428 0.50991 0.26416 0.50657 0.25638 0.51329 0.25371 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 N N C C C C C 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 -0.188612 -0.194184 -0.355896 -0.043074 -0.033732 0.214212 0.269131 0.196759 0.449798 0.063955 0.022075 -0.677272 0.482479 0.016436 -0.347811 -0.454092 -0.254436 -0.344332 -0.346212 -0.235147 -0.276851 0.450458 -0.390401 -0.392218 -0.192771 -0.385886 -0.808553 -0.170748 0.276336 0.270044 0.253370 0.233806 0.269163 0.265181 0.235564 0.253289 0.231946 0.230800 0.241026 0.244780 0.225644 0.225934 0.237043 0.232999 0.00000 9.34902615e-01 -6.10709417e-01 -6.21596662e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3763 -1.5523 -1.5799 3.2485 -129.7335 -145.6275 -162.2439 4.7988 -1.9118 7.8262 16.1348 0.2408 -16.3756 4.7988 -1.9118 7.8262 -34.0350 -58.0248 0.8462 99.7939 6.8961 10.3113 -12.2958 -10.1182 -0.9652 -25.9000 -10725.8377 -3769.5217 -443.3888 269.8430 -127.6304 37.0438 9.6961 -141.9546 -19.2078 -2541.2505 -2253.5364 -765.8446 50.8366 -13.6764 -30.6535 0 -1182.6018928 4.437E-9 7.399E-5 11.9958331,0.1790233,-12.1748564,3.5678145,-1.4213845,5.8186147 C01 [X(C24H16N2O2)] 0.9349026 -0.6107094 -0.6215967 @ -0.000144217 -0.000167478 -0.000013278 -0.000166765 0.000157640 -0.000081221 -0.000181077 -0.000037713 -0.000086543 0.000008211 -0.000088075 0.000039509 -0.000128519 0.000210880 -0.000094283 -0.000046504 -0.000185817 -0.000047495 0.000109594 -0.000144467 -0.000003170 -0.000029306 -0.000055654 0.000114995 -0.000101655 0.000121762 -0.000001194 0.000072326 0.000282782 0.000092018 0.000176027 -0.000217306 0.000240254 0.000150131 0.000089640 -0.000033835 0.000130231 -0.000005445 -0.000024682 -0.000082449 -0.000016586 -0.000155948 0.000092082 -0.000037199 -0.000067567 0.000012848 -0.000014375 -0.000005926 -0.000006128 0.000069183 -0.000021010 -0.000013580 -0.000027979 0.000000982 -0.000013879 0.000034244 0.000009035 -0.000024027 -0.000050474 0.000027210 0.000022372 0.000037966 0.000070526 -0.000037699 -0.000017768 -0.000006623 0.000049724 -0.000015249 -0.000023137 0.000028512 0.000037833 0.000043222 0.000025662 -0.000033899 -0.000017792 -0.000007960 -0.000012229 0.000008442 -0.000059062 -0.000015669 0.000006144 0.000013481 0.000001668 0.000002664 -0.000010663 -0.000017973 0.000005260 0.000005065 0.000110431 -0.000007962 0.000014503 0.000001369 -0.000000987 0.000003467 0.000015365 0.000003053 0.000016463 0.000017279 0.000006676 0.000021259 -0.000010773 -0.000006144 -0.000000907 0.000006429 -0.000009984 0.000022932 -0.000006625 0.000024661 -0.000000085 0.000007827 0.000016304 0.000003777 -0.000016193 -0.000007214 -0.000000858 0.000013137 0.000000395 0.000012015 -0.000038305 -0.000008378 0.000022884 0.000005820 -0.000004924 0.000023956 0.000006601 -0.000003843 0.000016221 -0.000006956 0.000012372 0.000001596 0.000012355 0.000009421 348.2689999999997 AuxInfo=1/0/N:27,20,17,25,28,16,15,21,23,24,18,19,26,12,22,9,13,8,6,14,7,5,11,10,4,3,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,27.1,28.1/rA:44O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s1s3s5;s2s3s6;s6s9;s3;s4s7;s8;s9;s15;s13;s13;s16s17;s14;;s18s22;s19s22;s21;s4;s22;s25s26;s12;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000290346 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C24H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.2689999999997 0 1 AuxInfo=1/0/N:27,20,17,25,28,16,15,21,23,24,18,19,26,12,22,9,13,8,6,14,7,5,11,10,4,3,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,27.1,28.1/rA:44O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s1s3s5;s2s3s6;s6s9;s3;s4s7;s8;s9;s15;s13;s13;s16s17;s14;;s18s22;s19s22;s21;s4;s22;s25s26;s12;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5016.inp" -scrdir="/scratch/" chk=000290346-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290346 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 14 14 12 12 12 12 12 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 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 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 0 0 2 2 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000297 0.000074 0.085190 0.014858 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.818260e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2321.9213026518 312 736 312 95 95 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 0 348.2689999999997 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3.900375 4.304073 0.000000 3.577100 1.255568 1.438703 5.888993 2.383897 1.486599 3.717199 4.291991 3.847723 2.378828 0.000000 4.873986 3.117313 3.683123 5.178584 2.467268 1.382541 2.907964 2.504983 1.434793 3.692037 2.579862 0.000000 2.972417 2.995362 1.439290 6.702596 3.751844 3.729156 5.091846 6.158808 6.129729 2.553333 2.545626 5.035395 0.000000 3.159867 6.135884 4.547591 1.372828 2.534834 3.857135 1.500122 2.572958 3.904700 3.175910 4.907035 4.408067 5.722628 0.000000 5.705165 6.676007 6.109732 3.052643 3.772712 4.253961 2.528552 1.433188 2.475225 5.152769 5.725100 3.793236 7.522235 2.987773 0.000000 6.737612 5.533587 6.059695 5.448387 4.264927 3.733042 3.829783 2.496731 1.431607 5.733133 5.061626 2.486291 7.460666 5.069656 2.834015 0.000000 7.022213 7.356755 7.168323 4.350830 4.908839 5.083944 3.808578 2.467371 2.839868 6.362299 6.567069 4.274578 8.603970 4.386445 1.398751 2.442533 0.000000 4.250098 2.979714 2.473431 7.767585 4.767198 4.434449 6.134297 7.056313 6.817623 3.753076 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6.571248 4.287185 5.179957 6.601330 5.292823 7.433704 7.194861 7.594939 2.787581 5.041032 7.614372 6.303839 8.828984 7.466055 7.496636 2.432954 9.724199 9.799466 8.599045 1.413148 1.413295 11.001376 0.000000 5.749322 2.943407 4.202494 6.249177 3.460386 2.159040 4.003156 3.503766 2.206591 4.518087 2.868978 1.095383 5.414063 5.503206 4.679089 2.734677 4.923115 5.733679 6.581919 4.126928 6.347990 8.036693 7.090051 7.788271 7.729825 7.594293 9.480746 8.289885 0.000000 5.660306 7.373879 6.481428 2.402400 4.134832 4.907572 2.749784 2.182490 3.466345 5.342559 6.321064 4.679961 7.837271 2.611835 1.091623 3.925446 2.159736 8.862780 8.343991 3.443337 3.619030 10.596286 10.177031 9.731137 4.282836 3.279567 12.085347 4.150028 5.638965 0.000000 7.385591 5.423497 6.376663 6.467541 4.893413 4.068571 4.703046 3.482765 2.180045 6.285413 5.200825 2.694531 7.710427 6.036528 3.930011 1.096036 3.442426 8.143030 8.788234 2.169318 7.060683 10.434722 9.523260 10.077471 8.321989 7.778215 11.904019 8.650071 2.481181 5.021456 0.000000 7.863090 8.449347 8.185896 4.782867 5.885302 6.154854 4.688537 3.456083 3.935137 7.300935 7.640593 5.369820 9.614881 5.014295 2.162098 3.430729 1.095285 10.480811 10.311035 2.186891 6.010514 12.458022 11.864275 11.715427 6.704228 5.603777 13.973218 6.530888 6.000329 2.483659 4.343781 0.000000 4.737585 2.449538 2.700727 7.826070 4.749816 4.160767 6.098894 6.839528 6.425076 4.023984 2.790113 5.133418 2.180181 7.022933 8.247462 7.554144 9.117709 1.092110 3.440826 8.815218 7.368171 3.452946 2.173400 3.908747 8.476044 8.823400 4.729935 9.159605 5.139115 8.756378 7.548212 10.179195 0.000000 2.438925 4.768212 2.710311 6.472352 4.198072 4.746917 5.244808 6.541544 6.896361 2.809594 4.030369 6.098537 2.180193 5.387839 7.728822 8.294593 8.962623 3.440908 1.091878 9.220345 4.852106 3.452775 3.908907 2.173086 5.598718 7.001669 4.730003 6.659305 6.710115 7.796457 8.743183 9.866228 4.346771 0.000000 8.564312 7.689885 8.160457 6.403620 6.184306 5.855653 5.422861 3.965041 3.454870 7.682746 7.221022 4.651517 9.579596 6.333348 3.443026 2.167258 2.190028 10.199264 10.511584 1.095152 7.398091 12.406190 11.604710 11.878616 8.404779 7.509126 13.911893 8.463540 4.826690 4.340094 2.506761 2.514589 9.696234 10.273798 0.000000 2.761910 6.109099 4.293458 3.422003 3.018771 4.264068 2.760701 3.921980 4.953803 3.041427 4.924856 5.092254 5.209249 2.181494 4.527234 6.188049 5.828663 6.578948 5.071592 6.559231 1.093053 7.533563 7.601115 6.352899 2.181533 3.858780 8.897559 3.431829 6.098669 4.254701 7.028129 6.478954 6.983105 4.194223 7.608874 0.000000 6.205864 4.701130 4.636023 9.806254 6.923877 6.523285 8.281228 9.181721 8.863183 5.873104 5.099344 7.571464 3.433206 8.992769 10.581342 10.020363 11.529126 2.164960 3.913588 11.279097 9.091250 2.178026 1.096525 3.426148 10.023184 10.626377 2.763549 10.766255 7.557968 10.996172 10.001548 12.579592 2.489124 5.005387 12.171376 8.630280 0.000000 4.696179 6.228375 4.641335 8.766823 6.558302 6.910718 7.675263 8.962239 9.209468 5.119769 5.868464 8.254495 3.432988 7.786034 10.183015 10.588159 11.406917 3.913156 2.165249 11.597464 7.208806 2.177799 3.426055 1.096557 7.749430 9.174136 2.763832 8.743739 8.699922 10.249875 10.929143 12.328080 5.005261 2.488815 12.634955 6.585411 4.338463 0.000000 4.252711 8.462183 6.391208 3.930453 5.247021 6.619344 4.714694 5.801597 7.082190 5.052493 7.246596 7.428962 7.056049 3.436334 5.948218 8.213164 7.243329 8.424386 6.603397 8.289041 2.177535 8.942693 9.258112 7.651436 1.094790 3.428789 10.138286 2.185707 8.483493 5.242807 9.169541 7.599423 8.953347 5.614699 9.291804 2.520073 10.312367 7.603188 0.000000 5.615597 9.064544 7.392201 2.086391 5.600691 6.838772 4.534963 5.044766 6.421959 6.020088 7.860598 7.209797 8.382185 3.317038 4.631539 7.223211 5.695498 9.423477 8.562711 6.924064 3.861597 10.663854 10.495987 9.732641 3.431264 1.096113 11.990328 2.189013 8.259010 3.723837 8.266647 5.782145 9.534892 7.952756 7.793169 4.953695 11.343079 10.053604 4.355227 0.000000 6.749329 7.420196 6.311227 10.767992 8.483002 8.622564 9.694507 10.924855 11.017211 7.059671 7.370396 9.917253 4.894401 9.908114 12.212223 12.354548 13.391639 4.617807 4.116201 13.462993 9.497872 2.181091 3.432030 2.724587 10.030866 11.199811 1.104205 10.887729 10.196097 12.345421 12.570867 14.355770 5.563881 4.811826 14.470338 8.962443 3.759696 2.520202 9.946495 11.977398 0.000000 7.231005 6.943595 6.309035 11.126967 8.600593 8.497399 9.896015 10.998518 10.899485 7.295402 7.131513 9.690720 4.893879 10.317566 12.349415 12.158218 13.433668 4.116041 4.616989 13.350932 10.139134 2.180714 2.726824 3.429382 10.825622 11.711778 1.104276 11.605680 9.815333 12.604988 12.249654 14.444097 4.814865 5.560332 14.305825 9.649973 2.525635 3.755370 10.902505 12.437107 1.787306 0.000000 7.268097 6.844641 6.277831 11.321882 8.581756 8.448640 9.896773 10.987717 10.863224 7.295423 7.066898 9.635611 4.867411 10.344873 12.347558 12.113862 13.420077 4.350382 4.353152 13.318382 10.003874 2.176329 3.083583 3.090527 10.729855 11.922871 1.107662 11.686501 9.741926 12.621691 12.189146 14.436820 5.175419 5.183376 14.267453 9.349109 3.192954 3.204953 10.691183 12.758617 1.780998 1.780531 0.000000 5.508197 9.730943 7.710290 3.423733 6.246047 7.653178 5.380437 6.240713 7.672929 6.276690 8.475509 8.287611 8.479471 3.881396 6.001131 8.646898 7.201545 9.711116 8.245389 8.452220 3.437235 10.445904 10.608430 9.293204 2.192752 2.181174 11.653888 1.094546 9.382511 5.043586 9.695752 7.318864 10.089134 7.410367 9.382668 4.356699 11.579601 9.344582 2.543580 2.529485 11.453406 12.260524 12.364009 0.000000 C24H16N2O2 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 0 348.2689999999997 AuxInfo=1/0/N:27,20,17,25,28,16,15,21,23,24,18,19,26,12,22,9,13,8,6,14,7,5,11,10,4,3,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,27.1,28.1/rA:44O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s1s3s5;s2s3s6;s6s9;s3;s4s7;s8;s9;s15;s13;s13;s16s17;s14;;s18s22;s19s22;s21;s4;s22;s25s26;s12;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3036390 0.1079661 0.0820426 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= 20100 NPrTT= 104832 LenC2= 16319 LenP2D= 50590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 2.13D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 296 296 296 296 296 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1182.15130274460 -1181.83311737934 0.318185365258 -1182.47000289324 -0.636885513901 -1182.56728128868 -0.097278395436 -1182.59430895847 -0.027027669790 -1182.60093556731 -0.006626608844 -1182.60183145581 -0.000895888502 -1182.60190190038 -0.000070444571 -1182.60191933103 -0.000017430646 -1182.60192312154 -0.000003790515 -1182.60189017979 0.000032941755 -1182.60190854651 -0.000018366721 -1182.60190223150 0.000006315006 -1182.60190910518 -0.000006873674 -1182.60190936196 -0.000000256782 -1182.60190936397 -0.000000002009 -1182.60190936415 -0.000000000179 -1182.60190936414 0.000000000012 -1182.60190936429 -0.000000000150 -1182.60190936 19 1.176758750104e+03 -7.396009974433e+03 2.714728012313e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 939524096 MDV= 939323467 LenX= 939323467 LenY= 939225682 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= 939523340 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= 680000000 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= 2.06D-14 1.00D-09 XBig12= 1.43D+03 1.74D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 5.05D+02 4.49D+00. 132 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 1.50D+00 9.98D-02. 132 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 1.02D-03 2.24D-03. 108 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 2.03D-07 3.31D-05. 24 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 3.59D-11 6.45D-07. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 9.32D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 663 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 315.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 476.317 20.941 328.197 -8.920 -11.047 143.444 873.865 25.979 733.503 -34.927 -39.002 271.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7734.900S 2018-04-12T13:14:30.000+02:00 -18.76625 -18.76525 -14.06317 -14.00720 -10.02814 -10.02425 -9.95899 -9.95149 -9.94922 -9.94419 -9.94087 -9.94045 -9.93953 -9.93560 -9.93288 -9.93116 -9.92569 -9.92515 -9.92444 -9.92329 -9.92234 -9.91831 -9.91578 -9.90619 -9.90564 -9.90313 -9.90276 -9.89185 -0.98431 -0.96703 -0.88618 -0.87621 -0.82000 -0.78719 -0.76903 -0.74200 -0.73828 -0.72227 -0.69774 -0.68919 -0.67639 -0.67404 -0.64001 -0.61438 -0.60183 -0.58389 -0.58090 -0.56857 -0.55096 -0.54430 -0.53568 -0.50693 -0.49499 -0.48654 -0.46933 -0.45800 -0.44398 -0.43287 -0.43260 -0.42764 -0.42042 -0.41780 -0.40605 -0.40051 -0.39628 -0.39350 -0.38895 -0.37981 -0.37606 -0.37300 -0.37093 -0.36949 -0.36149 -0.35705 -0.35374 -0.35323 -0.34040 -0.33657 -0.32715 -0.32256 -0.31615 -0.31032 -0.30475 -0.30078 -0.27922 -0.26630 -0.26242 -0.24967 -0.24485 -0.23955 -0.22278 -0.21962 -0.21479 -0.20924 -0.20331 -0.11577 -0.10365 -0.06890 -0.05768 -0.04255 -0.03586 -0.03275 -0.02343 0.02215 0.05838 0.07336 0.08624 0.08997 0.09623 0.09691 0.09884 0.10469 0.11345 0.11589 0.12094 0.12264 0.12838 0.13354 0.13562 0.13965 0.14418 0.14957 0.15187 0.15368 0.16085 0.16765 0.17016 0.17962 0.18575 0.18932 0.19226 0.19761 0.20496 0.20581 0.20880 0.21446 0.21699 0.22559 0.22966 0.23926 0.24117 0.24457 0.24994 0.25710 0.25933 0.26468 0.26761 0.27493 0.27778 0.28599 0.29122 0.29460 0.29800 0.30218 0.31129 0.31631 0.31763 0.32473 0.32753 0.32885 0.33331 0.33924 0.33995 0.34465 0.34515 0.34836 0.35615 0.35840 0.36110 0.36525 0.36699 0.37176 0.37409 0.37914 0.38155 0.38402 0.38948 0.39630 0.39698 0.40367 0.40500 0.40981 0.41206 0.41772 0.42170 0.42321 0.42668 0.42998 0.43885 0.44394 0.44916 0.45594 0.46498 0.47013 0.47327 0.47827 0.48636 0.49244 0.50791 0.51325 0.52280 0.52846 0.53727 0.54280 0.54850 0.55441 0.56353 0.57079 0.57602 0.58605 0.59992 0.61087 0.61255 0.61927 0.63156 0.63230 0.63864 0.64136 0.65037 0.65867 0.67683 0.68288 0.70096 0.71184 0.73312 0.73679 0.74553 0.75675 0.77999 0.79048 0.79736 0.80171 0.82376 0.83851 0.84934 0.86471 0.87752 0.88446 0.88900 0.89244 0.90369 0.92042 0.93009 0.94240 0.96348 0.96517 0.98249 0.98681 0.99242 0.99506 1.00308 1.00798 1.01961 1.03553 1.03916 1.05019 1.06139 1.08576 1.09575 1.09872 1.11417 1.13726 1.14200 1.15790 1.16998 1.18536 1.19672 1.20287 1.22632 1.22846 1.23406 1.25634 1.27826 1.31244 1.32349 1.35612 1.38577 1.42477 1.45743 1.46204 1.48320 1.50932 1.68832 1.75911 22.24526 22.33153 22.41125 22.45172 22.50883 22.52936 22.54515 22.55426 22.56298 22.57769 22.59344 22.61333 22.61959 22.62133 22.65347 22.65678 22.67685 22.70651 22.71170 22.72922 22.76029 22.76376 22.78429 22.81787 31.51746 31.54111 41.53969 41.56966 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 N N C C C C C 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 -0.188597 -0.194149 -0.355854 -0.043071 -0.033737 0.214234 0.269099 0.196791 0.449847 0.063934 0.021998 -0.677287 0.482413 0.016432 -0.347834 -0.454100 -0.254443 -0.344286 -0.346214 -0.235151 -0.276856 0.450509 -0.390414 -0.392246 -0.192787 -0.385905 -0.808559 -0.170727 0.276342 0.270055 0.253369 0.233812 0.269169 0.265175 0.235567 0.253293 0.231939 0.230812 0.241027 0.244788 0.225645 0.225932 0.237041 0.232993 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 25 26 27 28 O O N N C C C C C C C C C C C C C C C C C C C C C C C C -0.188597 -0.194149 -0.355854 -0.043071 -0.033737 0.214234 0.269099 0.196791 0.449847 0.063934 0.021998 -0.400944 0.482413 0.016432 -0.077778 -0.200731 -0.020631 -0.075117 -0.081039 0.000416 -0.023564 0.450509 -0.158475 -0.161434 0.048241 -0.141117 -0.119941 0.062267 0.00000 -9.30503573e-01 6.04977253e-01 -6.33519981e-01 4.76316553e+02 2.09412908e+01 3.28197361e+02 -8.92001852e+00 -1.10470578e+01 1.43444009e+02 -0.0004 0.0004 0.0007 4.0608 4.6881 7.2185 28.8437 34.0668 35.0756 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 28.8055 34.0525 34.9356 48.3792 53.5526 57.2051 74.9345 94.1230 105.0852 132.4232 174.3692 198.0390 202.0225 212.6789 248.8989 253.7587 269.4814 301.6910 317.2602 322.6388 354.9794 366.7598 401.4446 404.9650 415.5745 443.9499 476.8234 491.4396 498.7858 514.9270 562.4884 572.5295 572.7283 602.6373 618.8188 632.1414 643.0074 653.8074 663.9627 710.2237 716.3355 732.7660 745.1521 766.1684 768.3339 771.7328 779.2724 800.1878 816.9920 822.5082 832.4192 838.3305 879.7848 894.5541 902.0309 930.7556 939.9264 947.4886 958.4096 961.6865 967.4251 973.0867 986.9985 998.4743 999.0569 1013.5043 1036.0099 1040.0131 1046.4499 1048.1549 1075.5123 1090.6392 1117.0594 1135.4568 1140.5659 1167.9254 1176.1700 1193.9747 1200.8384 1211.0840 1226.7342 1257.8539 1279.3449 1304.9142 1307.1970 1317.5990 1328.0645 1342.7138 1372.6685 1396.8165 1398.0316 1404.5677 1414.8616 1415.9398 1442.7825 1446.5363 1457.7990 1471.2637 1474.1277 1509.3145 1523.3966 1560.3131 1578.8421 1583.1934 1597.1318 1615.2280 1622.0797 1625.6577 1638.8167 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