Gaussian 09 GINC-KIMIK2120 CBGUSER 000030352 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 274.21209999999985 1 1 AuxInfo=1/0/N:15,16,22,20,21,14,13,18,19,12,11,9,5,10,17,8,6,7,3,4,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3/rA:44ONNNCC3C3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2s3;s3s6;s4s5;s1s7;s6;s8;s11;s12s13;s4;s4;s1;s17;s17;s18;s19;s20s21;s5;s5;s9;s9;s3;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32119.inp" -scrdir="/scratch/" chk=000030352.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030352 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 14 14 14 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 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 10 17 5 6 7 7 8 27 9 15 16 9 23 24 8 11 10 12 25 26 28 29 13 30 14 31 14 32 33 34 35 36 37 38 39 18 19 20 40 21 41 22 42 22 43 44 1.4168 1.3727 1.4517 1.3798 1.3371 1.3369 1.3798 1.0165 1.4567 1.4645 1.4645 1.5239 1.0968 1.0941 1.397 1.3899 1.4845 1.39 1.0975 1.0973 1.0964 1.0933 1.4022 1.0824 1.4022 1.0822 1.4112 1.0878 1.0877 1.0957 1.0962 1.0958 1.0971 1.0963 1.0941 1.3891 1.3892 1.3949 1.0842 1.3948 1.0862 1.3948 1.0862 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 7 7 8 9 9 15 2 2 2 9 9 23 2 2 8 2 2 3 3 3 6 4 4 4 5 5 25 1 1 1 7 7 28 6 6 13 8 8 14 11 11 14 12 12 13 4 4 4 34 34 35 4 4 4 37 37 38 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 6 7 7 8 27 27 15 16 16 9 23 24 23 24 24 8 11 11 3 10 10 6 12 12 5 25 26 25 26 26 7 28 29 28 29 29 13 30 30 14 31 31 14 32 32 13 33 33 34 35 36 35 36 36 37 38 39 38 39 39 18 19 19 20 40 40 21 41 41 22 42 42 22 43 43 21 44 44 116.9741 125.385 124.7625 109.8525 109.8488 125.1286 125.0226 110.6617 110.6663 110.2323 111.0591 108.9463 106.6244 110.7644 113.1654 106.0326 106.1251 131.3543 122.5206 108.0348 126.7053 125.2599 106.1388 131.3502 122.511 110.3912 111.5221 109.6601 110.1366 108.5467 106.4654 111.0273 111.2328 112.5068 104.3306 106.3876 110.9467 115.6278 122.3452 122.0267 115.627 121.7858 122.5872 121.8531 119.1442 119.0026 121.8605 119.1407 118.9988 110.5441 112.1435 110.6153 108.3783 106.5427 108.42 110.3222 112.5122 111.9429 107.5487 104.7356 109.404 119.5903 119.577 120.8328 119.5875 124.2576 116.1546 119.5756 120.6164 119.808 119.9943 120.0666 119.9391 120.0053 119.9987 119.996 120.0045 119.9978 119.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 10 10 6 6 6 7 7 7 5 5 7 7 5 5 6 6 8 8 27 27 7 7 27 27 15 15 15 16 16 16 9 9 9 16 16 16 9 9 9 15 15 15 2 2 2 23 23 23 24 24 24 2 2 11 11 2 2 8 8 2 2 2 3 3 3 3 3 6 6 6 6 30 30 8 8 31 31 11 11 32 32 1 1 19 19 1 1 18 18 17 17 40 40 17 17 41 41 18 18 42 42 19 19 43 43 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 10 10 10 17 17 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 7 28 29 18 19 9 23 24 9 23 24 8 11 8 11 3 10 3 10 2 10 2 10 6 12 6 12 5 25 26 5 25 26 34 35 36 34 35 36 37 38 39 37 38 39 4 25 26 4 25 26 4 25 26 3 12 3 12 13 30 13 30 1 28 29 1 28 29 14 31 14 31 14 32 14 32 13 33 13 33 12 33 12 33 20 40 20 40 21 41 21 41 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 44 -179.8908 64.3976 -60.7824 -0.0014 -179.9869 -89.9942 32.271 146.3023 90.0575 -147.6773 -33.646 -179.9415 0.0461 0.0133 -179.999 179.9355 0.0072 -0.0197 -179.9481 0.0184 179.948 -179.9156 0.014 -0.01 179.9919 179.9241 -0.074 -178.7643 58.4572 -59.2162 58.7384 -64.0401 178.2864 58.7658 -62.3 176.531 -178.4841 60.4502 -60.7188 170.6259 50.5234 -73.1662 47.8784 -72.2241 164.0863 179.2144 -57.201 58.9953 58.0109 -178.4045 -62.2083 -60.9037 62.6809 178.8771 -0.002 179.9963 -179.991 0.0072 -179.9899 0.2016 -0.0039 -179.8124 89.9224 -150.1663 -32.7964 -89.9941 29.9172 147.2871 179.9982 -0.0058 0.0004 179.9964 -0.0066 -179.956 179.8025 -0.1468 -0.0109 179.992 179.9931 -0.004 0.0146 -179.9883 179.964 -0.0389 -179.9646 -0.1586 0.0207 179.8267 179.9733 -0.0201 -0.012 179.9945 -0.018 179.9583 -179.8394 0.1369 0.0006 -179.9954 179.9941 -0.0018 0.0068 179.997 -179.9695 0.0207 0.0019 -179.9883 179.9979 0.0077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 264 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= 15576 NPrTT= 79134 LenC2= 13383 LenP2D= 41771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.31D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00187 0.00388 0.00771 0.00841 0.00988 0.01112 0.01688 0.01790 0.01842 0.01983 0.01993 0.02013 0.02021 0.02087 0.02105 0.02140 0.02152 0.02157 0.02157 0.02157 0.02158 0.02171 0.02175 0.02180 0.02191 0.02197 0.02199 0.02211 0.02233 0.03211 0.04340 0.05100 0.05548 0.05719 0.07040 0.07058 0.07180 0.07457 0.07512 0.07641 0.08887 0.09536 0.11044 0.12686 0.13062 0.13752 0.15672 0.15986 0.15991 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16013 0.16024 0.16035 0.16121 0.16174 0.16489 0.18910 0.19321 0.20778 0.21893 0.22000 0.22015 0.22172 0.22584 0.22609 0.23299 0.23843 0.24392 0.24581 0.24975 0.25043 0.26495 0.29294 0.30868 0.33931 0.33966 0.33993 0.34066 0.34079 0.34109 0.34143 0.34163 0.34288 0.34323 0.34484 0.34679 0.34741 0.35076 0.35092 0.35257 0.35271 0.35276 0.35302 0.35698 0.35721 0.35762 0.36293 0.37158 0.37259 0.37941 0.39291 0.41106 0.42094 0.42440 0.43262 0.43789 0.44176 0.44917 0.45060 0.46424 0.46529 0.46611 0.46937 0.47077 0.48091 0.49497 0.50600 0.56534 0.57382 RFO step: Lambda=-7.71387480D-09. 1 2 0.00061097 0.00000021 0.00000010 0.00000001 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 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 2.76490 2.70688 2.80575 2.67850 2.57909 2.58865 2.66313 1.92953 2.76773 2.79656 2.79381 2.94461 2.08094 2.08040 2.69562 2.66352 2.83026 2.66202 2.11866 2.08859 2.09605 2.09821 2.66234 2.06618 2.66246 2.06660 2.69663 2.06731 2.06725 2.08594 2.10847 2.08525 2.08419 2.11099 2.08789 2.66902 2.66858 2.67625 2.06913 2.66423 2.06766 2.66634 2.06908 2.67667 2.06872 2.06763 2.03471 2.18703 2.19310 1.90163 1.91892 2.16696 2.19689 2.00287 1.99320 1.97239 1.95945 1.89153 1.88231 1.90836 1.94135 1.87840 1.86519 2.29669 2.12127 1.89385 2.20056 2.18836 1.84512 2.30854 2.12953 1.90639 1.97623 1.90592 1.90583 1.90437 1.86375 1.85285 1.94690 1.93432 1.91825 1.92718 1.88479 2.03412 2.13458 2.11449 2.03095 2.13480 2.11743 2.12572 2.08051 2.07696 2.12480 2.08072 2.07766 1.92047 1.97938 1.90644 1.89211 1.87857 1.88395 1.90992 1.96920 1.93703 1.88579 1.87011 1.88848 2.16315 1.99814 2.12190 2.07039 2.13428 2.07849 2.07633 2.08645 2.12039 2.10588 2.08107 2.09623 2.10294 2.08352 2.09672 2.08892 2.09701 2.09724 -3.08544 1.10844 -0.99234 -0.02328 3.12021 -1.51774 0.59190 2.62069 1.56007 -2.61347 -0.58468 3.09634 -0.05462 0.00954 -3.14143 -3.09839 0.07313 -0.01182 -3.12349 0.00958 3.12151 -3.10269 0.00924 -0.00351 3.13978 3.10814 -0.03175 -2.53808 1.61730 -0.45672 1.42767 -0.70014 -2.77416 0.92208 -1.20048 2.98072 -3.03393 1.12670 -0.97529 -2.99194 1.19117 -0.93165 0.95943 -1.14065 3.01971 -3.11164 -0.94193 1.08923 1.07162 -3.04185 -1.01069 -1.00053 1.16918 -3.08285 -0.00361 3.13650 -3.13698 0.00313 -3.13337 0.00649 -0.00230 3.13756 1.11981 -3.05547 -0.97793 -1.98698 0.12093 2.19847 3.13761 -0.00026 -0.00205 -3.13992 0.00066 3.14088 -3.13923 0.00099 0.00039 -3.13918 3.13830 -0.00127 0.00028 3.13986 -3.13994 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0.00001 -0.00005 -0.00009 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00007 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00011 -0.00007 -0.00005 0.00002 -0.00001 -0.00003 0.00005 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00009 -0.00007 -0.00003 -0.00006 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00002 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00003 0.00002 -0.00006 0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00067 0.00064 0.00071 -0.00066 -0.00058 0.00015 0.00009 0.00013 0.00008 0.00002 0.00006 -0.00005 -0.00018 0.00000 -0.00012 0.00001 0.00002 -0.00005 -0.00004 0.00008 0.00006 -0.00023 -0.00025 -0.00007 0.00013 0.00025 0.00045 -0.00034 -0.00043 -0.00040 -0.00037 -0.00046 -0.00043 -0.00029 -0.00028 -0.00025 -0.00018 -0.00017 -0.00013 0.00058 0.00061 0.00063 0.00051 0.00054 0.00056 -0.00050 -0.00035 -0.00043 -0.00047 -0.00032 -0.00040 -0.00051 -0.00036 -0.00044 0.00004 -0.00013 0.00015 -0.00003 0.00010 0.00015 -0.00004 0.00001 -0.00007 -0.00003 -0.00009 -0.00005 -0.00002 -0.00008 -0.00016 -0.00019 0.00007 0.00004 0.00006 0.00004 0.00001 -0.00001 -0.00005 -0.00003 -0.00002 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00007 0.00002 -0.00001 -0.00007 -0.00008 -0.00005 -0.00001 0.00003 0.00001 0.00000 0.00006 0.00006 0.00003 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00002 0.00001 -0.00004 -0.00003 -0.00001 0.00000 2.76485 2.70679 2.80573 2.67851 2.57910 2.58865 2.66314 1.92953 2.76765 2.79654 2.79382 2.94464 2.08095 2.08039 2.69561 2.66353 2.83025 2.66202 2.11870 2.08859 2.09606 2.09823 2.66234 2.06618 2.66246 2.06660 2.69663 2.06731 2.06725 2.08594 2.10848 2.08525 2.08420 2.11100 2.08788 2.66905 2.66860 2.67624 2.06914 2.66423 2.06767 2.66634 2.06908 2.67666 2.06873 2.06763 2.03474 2.18701 2.19313 1.90162 1.91892 2.16696 2.19690 2.00289 1.99331 1.97231 1.95940 1.89155 1.88231 1.90833 1.94139 1.87843 1.86520 2.29668 2.12127 1.89385 2.20056 2.18836 1.84512 2.30854 2.12953 1.90648 1.97632 1.90585 1.90580 1.90432 1.86373 1.85287 1.94692 1.93432 1.91826 1.92720 1.88472 2.03412 2.13457 2.11449 2.03095 2.13481 2.11743 2.12571 2.08051 2.07695 2.12480 2.08073 2.07766 1.92050 1.97937 1.90644 1.89209 1.87860 1.88393 1.90990 1.96920 1.93706 1.88577 1.87015 1.88845 2.16314 1.99817 2.12187 2.07040 2.13421 2.07854 2.07634 2.08644 2.12039 2.10588 2.08106 2.09624 2.10295 2.08350 2.09673 2.08892 2.09701 2.09725 -3.08477 1.10907 -0.99163 -0.02394 3.11963 -1.51759 0.59199 2.62082 1.56015 -2.61345 -0.58462 3.09629 -0.05480 0.00954 -3.14155 -3.09838 0.07315 -0.01187 -3.12352 0.00966 3.12158 -3.10293 0.00899 -0.00358 3.13991 3.10839 -0.03130 -2.53842 1.61687 -0.45713 1.42730 -0.70060 -2.77459 0.92179 -1.20076 2.98047 -3.03411 1.12653 -0.97543 -2.99136 1.19178 -0.93102 0.95994 -1.14011 3.02027 -3.11214 -0.94228 1.08880 1.07116 -3.04217 -1.01109 -1.00104 1.16882 -3.08329 -0.00357 3.13636 -3.13683 0.00310 -3.13327 0.00664 -0.00234 3.13757 1.11974 -3.05550 -0.97803 -1.98703 0.12092 2.19839 3.13745 -0.00044 -0.00198 -3.13988 0.00072 3.14092 -3.13922 0.00099 0.00034 -3.13921 3.13828 -0.00127 0.00027 3.13982 -3.13994 -0.00038 3.13962 -0.01063 -0.00409 3.12885 -3.13967 0.00776 0.00385 -3.13191 0.00097 3.13938 -3.13225 0.00616 -0.00048 -3.13977 3.13516 -0.00413 0.00228 3.13954 -3.13610 0.00116 -0.00253 -3.13979 3.13673 -0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.002996 0.000611 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.373993e-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 R46 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 10 17 5 6 7 7 8 27 9 15 16 9 23 24 8 11 10 12 25 26 28 29 13 30 14 31 14 32 33 34 35 36 37 38 39 18 19 20 40 21 41 22 42 22 43 44 1.4631 1.4324 1.4847 1.4174 1.3648 1.3699 1.4093 1.0211 1.4646 1.4799 1.4784 1.5582 1.1012 1.1009 1.4265 1.4095 1.4977 1.4087 1.1211 1.1052 1.1092 1.1103 1.4088 1.0934 1.4089 1.0936 1.427 1.094 1.0939 1.1038 1.1158 1.1035 1.1029 1.1171 1.1049 1.4124 1.4122 1.4162 1.0949 1.4098 1.0942 1.411 1.0949 1.4164 1.0947 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 7 7 8 9 9 15 2 2 2 9 9 23 2 2 8 2 2 3 3 3 6 4 4 4 5 5 25 1 1 1 7 7 28 6 6 13 8 8 14 11 11 14 12 12 13 4 4 4 34 34 35 4 4 4 37 37 38 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 6 7 7 8 27 27 15 16 16 9 23 24 23 24 24 8 11 11 3 10 10 6 12 12 5 25 26 25 26 26 7 28 29 28 29 29 13 30 30 14 31 31 14 32 32 13 33 33 34 35 36 35 36 36 37 38 39 38 39 39 18 19 19 20 40 40 21 41 41 22 42 42 22 43 43 21 44 44 116.5804 125.3074 125.6556 108.9554 109.9459 124.1578 125.8727 114.7561 114.2018 113.0095 112.2685 108.3768 107.8487 109.3411 111.2309 107.6246 106.8677 131.5906 121.5396 108.5093 126.0827 125.3839 105.7176 132.2695 122.0128 109.2282 113.2298 109.2013 109.1958 109.1125 106.7852 106.1604 111.5494 110.8283 109.9075 110.419 107.9904 116.5462 122.3023 121.1514 116.3646 122.3152 121.3198 121.7946 119.2045 119.0009 121.742 119.2166 119.0414 110.035 113.4101 109.2309 108.4097 107.6343 107.9425 109.4302 112.827 110.9836 108.0476 107.1497 108.2018 123.9392 114.485 121.5758 118.6246 122.285 119.0887 118.9648 119.5447 121.4896 120.658 119.2365 120.1053 120.4898 119.3771 120.133 119.6866 120.15 120.1629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 10 10 6 6 6 7 7 7 5 5 7 7 5 5 6 6 8 8 27 27 7 7 27 27 15 15 15 16 16 16 9 9 9 16 16 16 9 9 9 15 15 15 2 2 2 23 23 23 24 24 24 2 2 11 11 2 2 8 8 2 2 2 3 3 3 3 3 6 6 6 6 30 30 8 8 31 31 11 11 32 32 1 1 19 19 1 1 18 18 17 17 40 40 17 17 41 41 18 18 42 42 19 19 43 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 10 10 10 17 17 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 7 28 29 18 19 9 23 24 9 23 24 8 11 8 11 3 10 3 10 2 10 2 10 6 12 6 12 5 25 26 5 25 26 34 35 36 34 35 36 37 38 39 37 38 39 4 25 26 4 25 26 4 25 26 3 12 3 12 13 30 13 30 1 28 29 1 28 29 14 31 14 31 14 32 14 32 13 33 13 33 12 33 12 33 20 40 20 40 21 41 21 41 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 -176.7826 63.5088 -56.8572 -1.3339 178.7748 -86.9603 33.9134 150.1547 89.3855 -149.7408 -33.4995 177.4075 -3.1296 0.5464 -179.9908 -177.5247 4.1898 -0.6772 -178.9627 0.5491 178.8496 -177.7712 0.5293 -0.2012 179.8962 178.0835 -1.8192 -145.4212 92.6645 -26.1682 81.7992 -40.1151 -158.9478 52.8312 -68.7822 170.7826 -173.8315 64.5551 -55.8802 -171.4254 68.2493 -53.3796 54.9711 -65.3542 173.0169 -178.2839 -53.9685 62.4081 61.3995 -174.2851 -57.9085 -57.3261 66.9893 -176.6341 -0.207 179.708 -179.7357 0.1794 -179.5288 0.3721 -0.1319 179.769 64.1602 -175.0654 -56.0314 -113.8456 6.9288 125.9628 179.7718 -0.0148 -0.1177 -179.9043 0.0375 179.9589 -179.8645 0.0568 0.0226 -179.8615 179.8115 -0.0726 0.0163 179.9006 -179.9052 -0.0209 179.8828 -0.61 -0.2333 179.2738 -179.885 0.4476 0.2209 -179.4466 0.0553 179.873 -179.4679 0.3499 -0.0295 -179.8957 179.6313 -0.2349 0.1296 179.882 -179.6866 0.0658 -0.1429 -179.8953 179.7223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.21209999999985 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3.415702 7.633546 8.091693 8.249241 9.094043 9.229986 9.622355 3.721351 4.502738 3.451123 2.304391 7.814659 7.480361 5.924893 4.269500 8.479827 6.360626 8.165253 0.000000 6.813661 5.378179 7.150835 2.178759 4.345000 6.055717 6.151806 7.142166 2.874962 6.315524 6.153678 8.190066 7.319495 8.240084 1.115754 2.821032 7.355704 7.504839 8.108040 8.388639 8.925287 9.057531 4.634996 4.762429 3.074060 2.865055 7.964840 7.197057 5.491122 5.601271 9.083529 7.696980 9.177226 1.800349 0.000000 7.047449 5.797608 7.853994 2.117403 4.476682 6.503545 6.750270 7.771459 3.409585 6.909813 6.433809 8.847959 7.675800 8.775487 1.103465 2.684968 7.517811 7.881122 7.975569 8.655023 8.738005 9.058371 4.424876 4.743989 4.018556 3.559323 8.745817 7.917959 6.208342 5.657490 9.828444 7.941586 9.727048 1.781591 1.794745 0.000000 5.570414 5.427126 7.360616 2.118250 4.035486 6.547786 6.050336 7.669038 3.405270 5.728632 6.914408 8.959850 8.301421 9.210772 2.680576 1.102908 5.661787 5.942418 5.984110 6.502687 6.539221 6.784693 4.280737 3.711133 3.723555 4.205711 8.128931 6.705703 4.994213 6.334444 9.846565 8.810681 10.266172 3.667006 3.125698 2.424137 0.000000 5.032577 4.902457 6.512898 2.171415 3.808232 6.085622 5.249823 6.993331 2.852462 4.791245 6.690435 8.301704 8.026301 8.733273 2.819077 1.117089 5.149662 5.114996 5.865016 5.806722 6.470313 6.447310 4.459839 3.569051 2.609659 3.704643 7.172587 5.631225 3.843249 6.341345 9.081931 8.671417 9.790405 3.838545 2.718448 3.139727 1.796577 0.000000 3.802292 4.101939 5.861446 2.139239 2.869971 5.394547 4.504928 6.357161 2.706997 4.030748 6.048366 7.720995 7.445008 8.168561 3.424034 1.104863 3.938153 4.323717 4.399731 5.070561 5.133258 5.437415 3.409841 2.236589 2.841012 3.769224 6.562125 5.012544 3.386901 5.695840 8.528776 8.122743 9.256083 4.246448 3.851288 3.670177 1.776446 1.799909 0.000000 2.809297 5.015486 4.965461 5.978056 5.118255 6.270401 4.069089 6.248388 5.410353 2.583899 7.577434 7.535216 8.649921 8.632211 7.227527 5.248683 2.201310 1.094938 3.467090 2.170784 3.929326 3.439410 6.112962 4.428161 4.680936 6.321208 4.920962 2.386039 2.314043 7.887581 7.813059 9.662045 9.634082 7.907997 7.204422 7.825692 6.078989 4.956818 4.496761 0.000000 2.569559 5.026798 5.701075 6.205291 4.795589 6.127128 4.749110 6.497056 5.978467 4.027835 7.076252 7.718271 8.190422 8.470366 7.668842 5.690609 2.171444 3.447820 1.094161 3.924541 2.190068 3.453723 5.104866 3.809240 6.070830 6.907622 6.003610 4.534615 4.502082 7.142444 8.222016 9.021039 9.460706 8.155316 8.251576 7.965192 6.130089 6.235040 4.598534 4.363191 0.000000 4.674705 7.281798 7.367095 7.581932 7.126461 8.600570 6.442590 8.649562 7.384512 4.947657 9.858945 9.940804 10.994280 11.030753 8.780480 6.484741 3.423918 2.172368 3.925475 1.094909 3.439024 2.177025 8.015859 6.240978 6.730562 8.398169 7.271830 4.759711 4.666393 10.059870 10.196508 11.981008 12.038986 9.626693 8.744564 9.143425 7.008258 6.145469 5.699078 2.483309 5.019399 0.000000 4.559610 7.318622 7.907482 7.784625 6.927128 8.527563 6.917925 8.860000 7.834285 5.853627 9.512026 10.110088 10.669910 10.936623 9.168038 6.864521 3.422651 3.929343 2.168023 3.438169 1.094722 2.182090 7.308153 5.846455 7.781853 8.873163 8.067267 6.142105 6.073879 9.520226 10.541391 11.504667 11.933008 9.854594 9.643304 9.282966 7.068457 7.228580 5.798217 5.024030 2.518487 4.346233 0.000000 5.335330 8.215693 8.571442 8.374202 7.869827 9.539411 7.575266 9.739966 8.414844 6.199404 10.682597 11.041362 11.867065 12.027398 9.655375 7.209983 3.906575 3.446916 3.443844 2.176872 2.181934 1.094145 8.518944 6.815716 8.050321 9.496389 8.576198 6.229488 6.137903 10.761300 11.374423 12.787974 13.046177 10.499219 9.859000 9.812424 7.467281 7.191111 6.270539 4.338511 4.359685 2.509713 2.515755 0.000000 0.3701886 0.1586906 0.1204907 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= 253 253 254 254 254 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 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= 15576 NPrTT= 79134 LenC2= 13364 LenP2D= 41575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.65D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 251 251 251 251 251 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -936.741826122281 -936.787377933352 -0.045551811070 -936.829110974206 -0.041733040855 -935.425585652869 1.403525321337 -937.057367516937 -1.631781864068 -937.072554789929 -0.015187272993 -937.092930939399 -0.020376149469 -937.093640563506 -0.000709624107 -937.093779560029 -0.000138996523 -937.093799303294 -0.000019743266 -937.093805231622 -0.000005928327 -937.093751756223 0.000053475399 -937.093751883755 -0.000000127533 -937.093752125861 -0.000000242106 -937.093752336182 -0.000000210321 -937.093752349590 -0.000000013408 -937.093752350492 -0.000000000902 -937.093752350613 -0.000000000121 -937.093752350613 0.000000000000 -937.093752351 19 9.339936800520e+02 -5.629267181934e+03 2.022967529357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353792. IVT= 231422 IEndB= 231422 NGot= 2818572288 MDV= 2206523177 LenX= 2206523177 LenY= 2206453040 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.91818895e+00 -6.33219540e-01 -1.04788549e+00 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 7 7 7 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 1 1 -0.030749334 -0.014875965 0.030695753 0.004980328 0.016569481 0.011034492 0.003520225 -0.025808289 -0.014276146 -0.000915618 0.001219063 0.004868123 0.004973540 0.000624723 0.009578531 -0.010309853 0.007305420 0.004683160 0.024882701 0.001639783 0.003339856 -0.010988868 -0.016370895 -0.004687003 -0.009782330 0.004848944 0.007642924 -0.017795019 0.000176016 -0.012313949 -0.009170101 0.000396908 0.002317669 -0.007499646 -0.002603234 0.000453816 -0.004038684 0.008036230 0.004958046 -0.003201860 -0.009634897 -0.003865678 -0.010036967 0.007819174 0.001703214 0.003415442 0.009363325 0.013191781 0.012167799 0.006785537 -0.012033833 0.009055277 0.009332393 -0.017711230 -0.003591182 -0.008956225 0.017649393 0.007089611 0.002818551 -0.004633587 0.003238245 -0.002763096 0.005947752 0.015436756 0.002795871 -0.003681789 -0.003110724 0.002246253 0.002064277 0.004590794 0.003074083 0.000978620 0.010612672 -0.006152937 -0.013527810 -0.006008155 0.001994796 -0.002008857 0.003204555 -0.002894289 -0.001021722 0.009342096 0.001169669 -0.010657588 0.007687081 0.008370942 -0.005873487 -0.001725948 0.006352227 0.003589541 -0.001572462 -0.007331380 -0.002999315 -0.003775593 0.001127973 0.001648125 -0.003597228 -0.002414138 -0.000149618 -0.005487253 -0.001053808 -0.001919697 0.007272921 -0.000194613 -0.011447086 0.002100221 0.003040387 0.002749919 -0.000560662 0.004402191 -0.001004695 0.010213391 -0.005136188 -0.009509523 0.000740231 -0.004857011 0.004259390 -0.006260364 0.000905738 -0.003048314 -0.004414299 -0.002233779 0.003855590 0.001789917 0.002514727 -0.004967812 0.002520463 -0.002208375 0.004670312 0.005757884 0.000558714 -0.000541545 0.030749334 0.008504092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -937.117515131039 -937.117522644918 -0.000007513880 -937.117522597303 0.000000047615 -937.117522673788 -0.000000076485 -937.117522683139 -0.000000009351 -937.117522684230 -0.000000001091 -937.117522684315 -0.000000000085 -937.117522684320 -0.000000000005 -937.117522684 8 9.324290604762e+02 -5.587924126732e+03 2.003671218878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353792. IVT= 231422 IEndB= 231422 NGot= 2818572288 MDV= 2206523177 LenX= 2206523177 LenY= 2206453040 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.918726 -14.232078 -14.231020 -14.099638 -10.161778 -10.118211 -10.106971 -10.102441 -10.074113 -10.069007 -10.056680 -10.055803 -10.049547 -10.046465 -10.046092 -10.009558 -10.009216 -10.006198 -10.002483 -10.001413 -10.000112 -9.993304 -1.132098 -1.090801 -1.015745 -0.945995 -0.929691 -0.878779 -0.856342 -0.841727 -0.827387 -0.801128 -0.774909 -0.759571 -0.752642 -0.736941 -0.724946 -0.709952 -0.692352 -0.654621 -0.647516 -0.644233 -0.636247 -0.623577 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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0.28420 0.51483 0.26580 0.51749 0.23663 0.51044 0.23032 0.51381 0.24343 0.51342 0.23801 0.51310 0.23748 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 N N N 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 H H -0.287454 -0.155159 -0.423966 -0.082292 -0.417610 0.277496 0.380820 0.260310 -0.351809 -0.414113 -0.348028 -0.340333 -0.203068 -0.190856 -0.611095 -0.614206 0.384223 -0.330309 -0.373465 -0.225092 -0.191064 -0.236635 0.258295 0.285976 0.190790 0.239381 0.366559 0.239218 0.248104 0.268127 0.266874 0.260403 0.262628 0.228474 0.209831 0.244666 0.251366 0.207771 0.219366 0.245887 0.259243 0.242756 0.248570 0.249419 1.00000 -1.94587944e+00 -6.64471597e-01 -1.30845747e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9459 -1.6889 -3.3258 6.1948 -68.7954 -98.9865 -116.6968 10.9340 -1.7712 8.8659 26.0308 -4.1602 -21.8706 10.9340 -1.7712 8.8659 -51.2958 -10.6250 7.9262 -71.6871 -66.3770 35.2655 24.2761 -32.2731 -31.2576 -22.5372 -5940.7274 -2761.7415 -596.1679 150.7624 -144.9093 -6.9100 20.1264 -44.7563 -79.1873 -1773.0870 -1310.9972 -632.8742 2.8975 51.9189 -62.1810 0 -937.1175227 3.786E-9 8.059E-6 19.3532621,-3.0930203,-16.2602418,8.1291706,-1.3168166,6.5916046 C01 [X(C18H22N3O1)] -1.9651812 -0.9226294 -1.2461291 @ 0.000008633 -0.000005173 -0.000024471 0.000014625 -0.000003945 -0.000000942 0.000009114 -0.000013749 0.000014089 -0.000013478 -0.000017568 -0.000012689 0.000004968 0.000001497 0.000010074 -0.000013174 0.000001319 -0.000011402 -0.000001526 0.000003396 0.000000278 -0.000011569 0.000013068 -0.000012045 0.000012467 0.000019825 0.000017819 0.000000293 -0.000007871 0.000041937 0.000001506 -0.000004177 0.000005485 0.000002997 -0.000001685 0.000009398 -0.000000230 0.000004941 0.000000740 -0.000000164 -0.000002629 -0.000002664 0.000000178 0.000003302 -0.000002795 0.000000478 0.000004503 0.000010746 -0.000031080 0.000003374 0.000003660 0.000019729 0.000001269 -0.000008059 0.000007294 0.000002442 0.000011462 -0.000005263 -0.000003764 0.000006829 -0.000000783 -0.000001830 -0.000001869 0.000000497 -0.000000431 0.000004674 -0.000001826 0.000000474 -0.000000549 -0.000001154 -0.000001438 -0.000005524 -0.000001772 -0.000006944 -0.000011777 0.000001054 0.000002363 -0.000000631 0.000001527 0.000003460 -0.000004037 0.000001825 0.000001660 -0.000006579 0.000006237 0.000002793 -0.000010302 -0.000000666 0.000003640 -0.000003051 -0.000001822 0.000000168 -0.000000812 -0.000001069 0.000001784 -0.000001916 -0.000000797 0.000001004 0.000000027 0.000000529 -0.000000990 -0.000006255 0.000002839 0.000000801 -0.000004192 0.000003598 0.000000354 -0.000003160 -0.000002063 -0.000000020 -0.000001628 0.000002393 0.000001416 -0.000003786 0.000000570 -0.000001347 -0.000007888 -0.000008771 -0.000003537 0.000003678 -0.000004168 0.000000556 0.000001077 0.000000267 -0.000001738 0.000000819 -0.000001902 0.000000180 0.000004084 -0.000000341 -0.000000753 0.000002147 274.21209999999985 AuxInfo=1/0/N:15,16,22,20,21,14,13,18,19,12,11,9,5,10,17,8,6,7,3,4,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3/rA:44ONNNCC3C3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2s3;s3s6;s4s5;s1s7;s6;s8;s11;s12s13;s4;s4;s1;s17;s17;s18;s19;s20s21;s5;s5;s9;s9;s3;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000030352 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H22N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.21209999999985 1 1 AuxInfo=1/0/N:15,16,22,20,21,14,13,18,19,12,11,9,5,10,17,8,6,7,3,4,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3/rA:44ONNNCC3C3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2s3;s3s6;s4s5;s1s7;s6;s8;s11;s12s13;s4;s4;s1;s17;s17;s18;s19;s20s21;s5;s5;s9;s9;s3;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30958.inp" -scrdir="/scratch/" chk=000030352-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000030352 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 14 14 14 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 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 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| 0.000159 0.000038 0.076001 0.026136 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.078093e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1714.7063028632 264 616 264 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:15,16,22,20,21,14,13,18,19,12,11,9,5,10,17,8,6,7,3,4,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3/rA:44ONNNCC3C3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2s3;s3s6;s4s5;s1s7;s6;s8;s11;s12s13;s4;s4;s1;s17;s17;s18;s19;s20s21;s5;s5;s9;s9;s3;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.029442 0.000000 3.430921 2.219503 0.000000 4.992443 3.791511 5.826740 0.000000 3.237248 1.484741 3.657469 2.465024 0.000000 4.248887 1.417400 2.260520 4.701941 2.578001 0.000000 2.367205 1.364797 1.369854 4.662833 2.535649 2.264606 0.000000 4.444599 2.284106 1.409265 5.894142 3.724135 1.426458 2.275881 0.000000 4.272936 2.527039 4.456360 1.464617 1.558218 3.408536 3.393554 4.508772 0.000000 1.463120 2.552159 2.548656 4.813867 3.113603 3.719700 1.497708 3.723863 3.800153 0.000000 5.469080 2.578357 3.608612 4.956604 3.215591 1.409476 3.649424 2.474834 3.859039 5.063003 0.000000 5.774816 3.631325 2.577009 7.092928 5.006380 2.479836 3.661243 1.408679 5.713035 5.065470 2.910503 0.000000 6.569602 3.776842 4.163293 6.306866 4.601934 2.397166 4.604047 2.785639 5.181298 6.089662 1.408849 2.477253 0.000000 6.697079 4.180157 3.769320 7.238865 5.329207 2.791031 4.609073 2.394192 5.962394 6.091081 2.477830 1.408913 1.426993 0.000000 6.437824 4.934283 6.913165 1.479874 3.738122 5.598933 5.871615 6.817195 2.479999 6.128542 5.590649 7.879323 6.819215 7.849810 0.000000 4.735193 4.477609 6.331602 1.478423 3.177022 5.643319 5.030603 6.691621 2.471071 4.726603 6.137898 8.000309 7.519600 8.334213 2.467017 0.000000 1.432419 4.380444 4.746149 5.601899 4.327070 5.658023 3.707445 5.847361 5.157840 2.463349 6.855352 7.168638 7.990704 8.124794 7.041870 4.965281 0.000000 2.511123 5.180733 5.333196 6.052637 5.141176 6.484420 4.350001 6.566373 5.634957 2.879043 7.746932 7.881973 8.870564 8.929105 7.390219 5.229336 1.412387 0.000000 2.392219 5.214931 5.760123 6.199893 4.988608 6.434579 4.750657 6.728668 5.973312 3.723942 7.501996 8.008258 8.648203 8.868415 7.655423 5.499386 1.412153 2.465312 0.000000 3.777258 6.537687 6.732528 7.004885 6.361748 7.862268 5.757665 7.969596 6.795590 4.294206 9.094699 9.278627 10.244908 10.325858 8.296468 5.970543 2.432489 1.416213 2.830576 0.000000 3.696664 6.560109 7.068178 7.128550 6.236134 7.816679 6.059254 8.097803 7.072770 4.892718 8.883734 9.380131 10.049375 10.268571 8.528756 6.204637 2.431080 2.834631 1.409849 2.444721 0.000000 4.241540 7.133553 7.491695 7.495858 6.837373 8.449882 6.487243 8.648507 7.439304 5.127384 9.604087 9.954137 10.779117 10.934124 8.826873 6.421980 2.812431 2.456485 2.453650 1.410964 1.416430 0.000000 3.981989 2.109021 4.291203 2.720601 1.101187 2.729857 3.350730 4.057981 2.185688 4.079148 2.911781 5.183872 4.303654 5.248164 3.820818 3.637963 5.066652 6.025941 5.496284 7.187855 6.749649 7.506928 0.000000 2.490798 2.102006 3.980204 2.717185 1.100900 3.393466 2.691150 4.347048 2.209625 2.758197 4.174762 5.697900 5.535578 6.166028 4.165224 2.899053 3.389518 4.278498 3.953802 5.417681 5.163708 5.794779 1.777275 0.000000 4.076658 2.737697 4.224920 2.167346 2.198596 3.730812 3.165085 4.541980 1.121146 3.316758 4.450234 5.784167 5.681649 6.243251 3.062593 2.658871 4.860705 5.084814 5.877941 6.261952 6.912888 7.084410 3.105037 2.594743 0.000000 5.124819 2.795221 4.606469 2.105092 2.185717 3.214821 3.806550 4.359567 1.105232 4.517886 3.354011 5.378092 4.561733 5.429317 2.523776 3.385289 6.133812 6.622382 6.968938 7.830341 8.119164 8.507373 2.497511 3.108037 1.787228 0.000000 3.753904 3.197118 1.021062 6.698879 4.587059 3.251504 2.118901 2.171406 5.339085 2.835480 4.554384 2.963057 4.946497 4.313497 7.798945 7.083264 4.915872 5.355875 5.971440 6.709565 7.202113 7.526296 5.268810 4.786102 4.972419 5.528574 0.000000 2.136158 3.431376 2.672813 5.844010 4.185226 4.388305 2.145860 4.040357 4.789284 1.109181 5.786847 5.240196 6.654792 6.429314 7.108320 5.698397 2.798891 2.882123 4.108679 4.239252 5.142198 5.201477 5.140104 3.864876 4.174821 5.433280 2.537686 0.000000 2.128101 2.871736 3.296710 4.188974 3.046312 4.140764 2.153206 4.344948 3.289629 1.110325 5.389110 5.703303 6.507686 6.638054 5.432356 3.958938 2.740186 2.798784 4.053768 4.147420 5.069457 5.113221 4.120494 2.694113 2.589978 4.097544 3.649444 1.795510 0.000000 5.754700 2.937788 4.456211 4.401261 3.042960 2.197535 4.212341 3.476543 3.561824 5.488021 1.093374 4.003827 2.184954 3.471179 4.913266 5.682427 7.062233 7.986246 7.606702 9.275399 8.948617 9.708660 2.449384 4.031239 4.376698 3.008218 5.448218 6.344692 5.678101 0.000000 6.252876 4.479352 2.943580 8.026855 5.918238 3.480300 4.227504 2.197132 6.614168 5.488879 4.004073 1.093596 3.472116 2.186969 8.838172 8.852722 7.584227 8.211024 8.459371 9.585700 9.792466 10.304305 6.180455 6.523680 6.560556 6.323890 2.951588 5.446191 6.189371 5.097370 0.000000 7.536380 4.712727 5.255865 6.810221 5.342019 3.395254 5.642902 3.879247 5.825303 7.113737 2.164639 3.453455 1.093972 2.178712 7.153617 8.114440 8.944279 9.857506 9.535434 11.216274 10.931400 11.707149 4.881373 6.306941 6.431882 5.100480 6.037003 7.721638 7.484783 2.508307 4.357723 0.000000 7.729224 5.272936 4.708727 8.269951 6.413239 3.884595 5.649803 3.392885 7.007943 7.115571 3.454093 2.164800 2.179128 1.093939 8.805459 9.400092 9.152150 9.948909 9.881466 11.344626 11.280637 11.954803 6.289504 7.255238 7.283254 6.413265 5.120682 7.380707 7.681583 4.356363 2.511430 2.488418 0.000000 6.856974 4.901043 6.879113 2.127851 3.843790 5.291633 5.986681 6.560147 2.699144 6.498287 5.030448 7.480719 6.153435 7.273042 1.103833 3.415702 7.633546 8.091694 8.249242 9.094043 9.229986 9.622356 3.721352 4.502739 3.451123 2.304392 7.814659 7.480362 5.924894 4.269500 8.479828 6.360626 8.165253 0.000000 6.813661 5.378179 7.150835 2.178759 4.345000 6.055718 6.151807 7.142165 2.874961 6.315524 6.153678 8.190066 7.319495 8.240085 1.115753 2.821032 7.355703 7.504839 8.108040 8.388639 8.925287 9.057531 4.634997 4.762430 3.074060 2.865055 7.964840 7.197058 5.491122 5.601271 9.083529 7.696980 9.177226 1.800350 0.000000 7.047449 5.797607 7.853993 2.117402 4.476682 6.503545 6.750271 7.771458 3.409584 6.909813 6.433809 8.847959 7.675799 8.775487 1.103464 2.684968 7.517810 7.881122 7.975569 8.655022 8.738005 9.058370 4.424876 4.743989 4.018556 3.559323 8.745816 7.917959 6.208342 5.657490 9.828444 7.941586 9.727048 1.781591 1.794744 0.000000 5.570414 5.427126 7.360615 2.118249 4.035485 6.547786 6.050336 7.669037 3.405269 5.728632 6.914407 8.959850 8.301421 9.210772 2.680575 1.102908 5.661787 5.942418 5.984110 6.502687 6.539221 6.784693 4.280737 3.711133 3.723555 4.205711 8.128930 6.705702 4.994214 6.334444 9.846565 8.810681 10.266172 3.667006 3.125698 2.424136 0.000000 5.032578 4.902457 6.512898 2.171416 3.808231 6.085622 5.249823 6.993331 2.852461 4.791245 6.690435 8.301704 8.026302 8.733274 2.819077 1.117089 5.149661 5.114996 5.865016 5.806722 6.470313 6.447309 4.459839 3.569051 2.609659 3.704644 7.172586 5.631225 3.843249 6.341345 9.081932 8.671417 9.790405 3.838546 2.718448 3.139727 1.796576 0.000000 3.802292 4.101939 5.861445 2.139239 2.869971 5.394547 4.504929 6.357161 2.706997 4.030748 6.048366 7.720996 7.445009 8.168562 3.424034 1.104864 3.938152 4.323717 4.399731 5.070560 5.133258 5.437414 3.409841 2.236589 2.841012 3.769225 6.562125 5.012544 3.386901 5.695840 8.528776 8.122743 9.256083 4.246449 3.851289 3.670177 1.776447 1.799909 0.000000 2.809297 5.015486 4.965461 5.978056 5.118254 6.270401 4.069088 6.248388 5.410353 2.583898 7.577434 7.535216 8.649922 8.632212 7.227526 5.248683 2.201310 1.094937 3.467089 2.170783 3.929326 3.439409 6.112962 4.428161 4.680936 6.321208 4.920962 2.386040 2.314043 7.887582 7.813059 9.662046 9.634082 7.907998 7.204422 7.825692 6.078988 4.956818 4.496761 0.000000 2.569559 5.026798 5.701075 6.205292 4.795590 6.127129 4.749110 6.497057 5.978467 4.027836 7.076253 7.718271 8.190423 8.470366 7.668842 5.690609 2.171445 3.447821 1.094161 3.924541 2.190067 3.453723 5.104866 3.809240 6.070831 6.907623 6.003610 4.534616 4.502083 7.142445 8.222016 9.021039 9.460706 8.155317 8.251576 7.965192 6.130090 6.235040 4.598534 4.363190 0.000000 4.674705 7.281797 7.367095 7.581932 7.126461 8.600570 6.442590 8.649562 7.384512 4.947657 9.858946 9.940804 10.994281 11.030754 8.780480 6.484741 3.423918 2.172368 3.925475 1.094910 3.439025 2.177026 8.015858 6.240978 6.730562 8.398169 7.271830 4.759712 4.666393 10.059870 10.196508 11.981008 12.038986 9.626693 8.744564 9.143424 7.008258 6.145469 5.699078 2.483309 5.019399 0.000000 4.559610 7.318622 7.907482 7.784626 6.927128 8.527563 6.917925 8.860000 7.834285 5.853626 9.512026 10.110088 10.669910 10.936623 9.168038 6.864522 3.422652 3.929343 2.168024 3.438169 1.094721 2.182090 7.308152 5.846455 7.781853 8.873164 8.067266 6.142105 6.073879 9.520227 10.541391 11.504668 11.933008 9.854595 9.643304 9.282966 7.068457 7.228580 5.798217 5.024029 2.518487 4.346233 0.000000 5.335331 8.215694 8.571442 8.374203 7.869827 9.539412 7.575266 9.739966 8.414844 6.199404 10.682597 11.041362 11.867066 12.027398 9.655376 7.209984 3.906576 3.446916 3.443844 2.176872 2.181934 1.094145 8.518943 6.815717 8.050321 9.496390 8.576198 6.229488 6.137903 10.761300 11.374423 12.787975 13.046178 10.499220 9.859001 9.812424 7.467281 7.191111 6.270539 4.338510 4.359685 2.509714 2.515755 0.000000 C18H22N3O(1+) 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 0 274.21209999999985 AuxInfo=1/0/N:15,16,22,20,21,14,13,18,19,12,11,9,5,10,17,8,6,7,3,4,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3/rA:44ONNNCC3C3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2s3;s3s6;s4s5;s1s7;s6;s8;s11;s12s13;s4;s4;s1;s17;s17;s18;s19;s20s21;s5;s5;s9;s9;s3;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3701885 0.1586906 0.1204907 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= 15576 NPrTT= 79134 LenC2= 13364 LenP2D= 41575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.65D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 251 251 251 251 251 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -936.780601972636 -936.827831627486 -0.047229654851 -936.872754703409 -0.044923075922 -935.511397138315 1.361357565093 -937.083621682375 -1.572224544059 -937.094981707201 -0.011360024826 -937.116705367613 -0.021723660412 -937.117341326748 -0.000635959135 -937.117468808200 -0.000127481452 -937.117505394235 -0.000036586035 -937.117509713559 -0.000004319324 -937.117516250438 -0.000006536879 -937.117516112422 0.000000138016 -937.117516715750 -0.000000603328 -937.117516863381 -0.000000147631 -937.117516881304 -0.000000017923 -937.117516882368 -0.000000001065 -937.117516882473 -0.000000000105 -937.117516882486 -0.000000000013 -937.117516882 19 9.324290691360e+02 -5.587923929024e+03 2.003671040143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354232. IVT= 231862 IEndB= 231862 NGot= 2818572288 MDV= 2206522737 LenX= 2206522737 LenY= 2206452600 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 5.64D+02 1.64D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.12D+02 2.24D+00. 132 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 5.15D-01 8.07D-02. 132 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.21D-04 7.71D-04. 80 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.29D-08 1.72D-05. 5 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.61D-12 1.86D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 8.14D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 616 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.171 24.362 205.625 -11.625 16.002 161.864 517.749 37.857 355.108 -37.897 58.396 327.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3409.600S Mon May 1 19:48:06 2017 -18.91872 -14.23208 -14.23102 -14.09966 -10.16178 -10.11820 -10.10698 -10.10244 -10.07412 -10.06901 -10.05668 -10.05580 -10.04956 -10.04647 -10.04609 -10.00956 -10.00921 -10.00620 -10.00248 -10.00141 -10.00011 -9.99330 -1.13210 -1.09080 -1.01574 -0.94600 -0.92969 -0.87877 -0.85634 -0.84173 -0.82739 -0.80113 -0.77491 -0.75957 -0.75265 -0.73695 -0.72494 -0.70995 -0.69235 -0.65462 -0.64752 -0.64423 -0.63625 -0.62357 -0.60252 -0.59180 -0.57465 -0.57383 -0.55296 -0.55105 -0.54275 -0.53702 -0.53538 -0.53160 -0.52423 -0.50810 -0.50441 -0.48929 -0.48371 -0.47262 -0.47190 -0.46512 -0.45813 -0.45527 -0.44637 -0.44331 -0.44066 -0.43213 -0.42584 -0.42078 -0.41780 -0.41076 -0.39462 -0.38509 -0.36563 -0.35928 -0.32307 -0.30143 -0.26874 -0.22440 -0.16726 -0.16695 -0.13448 -0.12465 -0.10100 -0.06945 -0.06440 -0.05119 -0.03918 -0.03671 -0.02738 -0.02380 -0.01891 -0.01263 -0.00334 0.00073 0.00655 0.00766 0.01127 0.01180 0.01643 0.02707 0.03568 0.03866 0.04247 0.05070 0.05302 0.05891 0.06154 0.06430 0.06952 0.06988 0.07034 0.07936 0.08835 0.09029 0.09685 0.10462 0.10734 0.11773 0.12048 0.12597 0.13289 0.13724 0.14527 0.14874 0.15456 0.15725 0.16293 0.16924 0.17137 0.18120 0.18888 0.19098 0.19756 0.20144 0.20852 0.21024 0.21909 0.22507 0.22585 0.23148 0.23740 0.24004 0.24273 0.25067 0.25193 0.25550 0.26106 0.26650 0.26975 0.27202 0.27441 0.27925 0.28195 0.28587 0.29195 0.29792 0.30122 0.31254 0.31383 0.31725 0.32384 0.32875 0.34130 0.34602 0.35015 0.35239 0.37128 0.37807 0.38905 0.39285 0.39875 0.42301 0.43592 0.45674 0.47179 0.48024 0.48593 0.49827 0.51066 0.52127 0.53033 0.54447 0.54582 0.55367 0.56366 0.56623 0.58067 0.61574 0.63775 0.66322 0.69136 0.70671 0.71808 0.73267 0.74791 0.75771 0.77009 0.79103 0.79441 0.79967 0.80425 0.82299 0.82575 0.83421 0.84488 0.85010 0.86346 0.87037 0.88995 0.91143 0.92611 0.93286 0.93894 0.95077 0.96635 0.98374 0.99464 1.01175 1.01456 1.03065 1.03823 1.04698 1.06493 1.06981 1.08693 1.09033 1.11950 1.13242 1.15706 1.18697 1.19172 1.22580 1.24510 1.27555 1.32063 1.33564 1.35201 1.39767 1.41985 1.68644 22.16965 22.19390 22.29919 22.37683 22.40143 22.42857 22.43444 22.45109 22.45857 22.47640 22.49824 22.50064 22.51928 22.52965 22.53522 22.57483 22.62587 22.67466 31.30802 31.36595 31.40844 41.44132 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 N N N 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 H H -0.287494 -0.155030 -0.423944 -0.082264 -0.417731 0.277433 0.380807 0.260304 -0.351937 -0.413882 -0.348022 -0.340276 -0.203072 -0.190874 -0.611146 -0.614194 0.384023 -0.330176 -0.373328 -0.225136 -0.191037 -0.236671 0.258329 0.285988 0.190827 0.239431 0.366551 0.239193 0.247999 0.268119 0.266858 0.260390 0.262634 0.228486 0.209831 0.244677 0.251372 0.207789 0.219363 0.245826 0.259231 0.242750 0.248558 0.249444 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N N C C C C C C C C C C C C C C C C C C -0.287494 -0.155030 -0.057393 -0.082264 0.126587 0.277433 0.380807 0.260304 0.078320 0.073311 -0.079903 -0.073418 0.057318 0.071760 0.071848 0.064330 0.384023 -0.084350 -0.114098 0.017614 0.057522 0.012773 1.00000 -2.04064029e+00 -8.81338218e-01 -1.15086832e+00 3.11171296e+02 2.43622049e+01 2.05625052e+02 -1.16249079e+01 1.60024637e+01 1.61863535e+02 -8.3989 0.0000 0.0002 0.0005 1.4864 4.8255 14.7531 23.9110 33.1662 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 14.6033 23.6250 33.1417 35.4274 43.8157 61.8512 89.8361 93.4904 143.0870 162.9391 183.1917 193.2251 202.8299 224.8913 226.3860 268.2500 273.3860 297.8253 324.8565 364.9310 405.9799 408.5697 418.7975 436.3072 452.0083 495.4516 500.3693 527.6791 567.0847 569.9147 602.2150 608.5242 666.2533 673.4812 690.1612 715.5695 734.8882 755.3412 759.5929 768.1660 789.4753 802.1641 820.1050 822.7839 861.5345 866.1634 899.5125 914.8146 958.3968 969.6755 972.0637 986.2433 996.1653 998.7660 1002.5298 1012.0767 1015.6971 1023.1995 1038.7981 1052.9626 1063.7201 1086.7204 1089.4368 1110.1676 1133.3855 1148.1659 1166.8273 1177.2596 1179.6585 1183.7484 1192.9260 1196.6383 1236.7289 1244.4305 1266.4458 1278.9502 1290.7437 1306.7427 1316.6392 1327.2718 1339.9967 1367.1390 1369.9203 1389.3651 1422.5019 1427.5162 1443.6825 1445.7278 1449.2971 1461.6441 1465.6409 1468.5771 1474.1561 1476.6001 1478.1760 1482.6720 1489.7490 1490.6607 1514.3843 1537.7114 1595.1883 1608.5333 1615.7098 1630.9558 2838.8049 2888.5550 2903.1323 2956.9588 3009.5055 3032.4656 3038.4426 3040.1910 3058.5066 3089.1265 3093.9589 3124.7303 3138.9862 3148.1747 3157.8659 3159.3652 3166.7092 3168.3960 3176.9458 3181.5271 3188.6660 3577.9849 4.7350 3.7539 3.1419 3.5940 4.8652 3.6969 3.7505 2.9476 4.5108 3.2467 3.8188 3.2033 1.0957 1.6343 2.5573 3.1410 2.3317 4.4065 3.2547 3.2847 3.3657 2.8839 2.8909 2.6320 3.7039 3.0240 6.2565 3.3287 6.2148 3.6594 6.2453 6.4644 1.8314 1.9859 2.2197 5.8603 4.7493 4.5339 1.5564 1.3197 1.3242 4.8762 1.2814 3.9175 4.1910 1.4174 1.3936 3.9775 1.3618 1.4679 5.5267 6.3689 1.5381 1.4117 1.3381 2.1154 3.7228 2.1052 1.6697 2.0840 1.7343 1.5291 1.2894 2.4070 1.4484 1.8645 1.8340 1.2882 1.3041 1.2922 1.4341 1.2601 2.1078 1.9808 1.5064 2.3695 1.5075 1.6609 1.3204 1.6487 1.5294 1.6088 1.3171 4.8783 5.0902 1.1413 2.3744 2.3975 1.1472 1.0974 1.9382 1.1737 1.4044 1.1064 1.3210 1.1566 1.2915 1.0974 3.6232 4.2891 6.1722 6.6817 7.0115 7.0753 1.0706 1.0539 1.0532 1.0569 1.1049 1.0780 1.0804 1.0870 1.0598 1.1001 1.1007 1.1066 1.0866 1.0877 1.0928 1.0878 1.0911 1.0960 1.0968 1.1016 1.1008 1.0827 0.0006 0.0012 0.0020 0.0027 0.0055 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