Gaussian 09 GINC-KIMIK2119 CBGUSER 000115223 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.16939999999988 0 1 AuxInfo=1/0/N:12,19,10,18,15,16,13,14,8,5,6,7,17,11,4,9,1,2,3/E:(5,6)(7,8)(10,11,12)(17,18,19)/CRV:2.2,4.2,5.3,6.3,7.3,8.3,13.3,14.3/rA:37OOOCCCCCCCC3CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s4;s1s2s3;s8;s9;s10;s11;s11;s13;s14;s15s16;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s14;s15;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29443.inp" -scrdir="/scratch/" chk=000115223.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 000115223 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 5 9 6 9 7 9 5 6 7 8 20 21 22 23 24 25 10 26 27 11 12 28 29 13 14 30 31 32 15 33 16 34 17 35 17 36 18 19 37 1.434 1.4392 1.4339 1.4414 1.4338 1.4415 1.5378 1.5381 1.5381 1.5218 1.0957 1.0956 1.0933 1.0955 1.0956 1.0935 1.5269 1.0974 1.0974 1.5194 1.5202 1.0939 1.0935 1.397 1.3971 1.0948 1.0948 1.0946 1.395 1.086 1.3949 1.087 1.3948 1.0874 1.3949 1.0875 1.429 1.2026 1.065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 5 5 5 6 6 7 1 1 1 4 4 20 2 2 2 4 4 22 3 3 3 4 4 24 4 4 4 10 10 26 1 1 1 2 2 3 8 8 8 12 12 28 9 9 13 10 10 10 30 30 31 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 9 9 6 7 8 7 8 8 4 20 21 20 21 21 4 22 23 22 23 23 4 24 25 24 25 25 10 26 27 26 27 27 2 3 11 3 11 11 12 28 29 28 29 29 13 14 14 30 31 32 31 32 32 15 33 33 16 34 34 17 35 35 17 36 36 16 18 18 110.4957 110.3996 110.3998 106.5763 106.5758 112.2511 106.6247 112.1991 112.1982 109.9615 107.8848 107.8703 111.643 111.6558 107.6666 110.0227 106.1812 107.9153 112.9813 111.6932 107.7735 110.0234 107.9534 106.0493 111.7347 112.9487 107.8534 111.4464 109.8775 109.9176 109.5421 109.3305 106.6047 110.3869 110.3215 110.7254 111.3676 106.9177 107.0222 111.4384 111.3049 111.5358 107.2201 107.3525 107.7684 120.1766 120.1391 119.6843 111.013 111.0096 110.3336 108.2937 108.0421 108.0386 120.1634 122.0033 117.8334 120.1572 120.6765 119.1663 119.9914 119.1519 120.8567 120.0029 119.1301 120.867 120.0009 119.9885 120.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 A72 A73 17 18 17 18 18 19 18 19 19 37 19 37 35 35 35 35 -1 -1 -2 -2 180.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9998 179.9947 179.9962 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 9 9 9 5 5 5 9 9 9 6 6 6 9 9 9 7 7 7 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 26 26 26 27 27 27 1 1 2 2 3 3 8 8 8 28 28 28 29 29 29 9 9 14 14 9 9 13 13 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 9 9 9 6 6 6 9 9 9 7 7 7 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 20 21 2 3 11 4 22 23 1 3 11 4 24 25 1 2 11 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 3 24 25 3 24 25 3 24 25 10 26 27 10 26 27 10 26 27 12 28 29 12 28 29 12 28 29 13 14 13 14 13 14 30 31 32 30 31 32 30 31 32 15 33 15 33 16 34 16 34 17 35 17 35 17 36 17 36 16 18 16 18 15 18 15 18 0.0383 -121.9354 122.0184 61.7164 -61.7967 179.9157 0.6328 -121.9443 122.7245 -62.118 60.7867 177.3745 -0.6828 -122.85 121.7739 62.1841 -60.758 -177.282 -56.8116 62.9 -176.5133 56.7697 176.4813 -62.9321 179.9782 -60.3101 60.2765 56.4074 174.8789 -63.4157 -57.1404 61.3311 -176.9636 179.65 -61.8785 59.8269 -56.3796 63.5189 -174.6641 57.1686 177.0671 -61.1159 -179.6212 -59.7227 62.0943 -178.4414 59.9457 -57.0684 61.5665 -60.0465 -177.0605 -58.4506 179.9364 62.9224 -178.8619 61.5005 -58.8998 -57.0544 -176.6921 62.9077 59.4241 -60.2135 179.3862 -0.0027 179.9399 120.2885 -59.7689 -120.279 59.6637 -60.0655 60.4465 -179.8128 61.9642 -177.5238 -57.7831 177.5315 -61.9565 57.7843 179.9378 -0.0461 -0.0051 -179.9889 -179.9378 0.0491 0.0051 179.992 0.0002 179.9861 179.9847 -0.0294 -0.0002 -179.9792 -179.9873 0.0338 0.0048 179.9012 -179.9809 -0.0845 -0.0047 -179.9011 179.9738 0.0774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9828 LenP2D= 31910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.81D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00437 0.00498 0.00510 0.00558 0.00588 0.01088 0.01108 0.01480 0.02131 0.02141 0.02143 0.02150 0.02156 0.02156 0.02156 0.02157 0.03251 0.03260 0.03659 0.03705 0.04038 0.04146 0.04705 0.04765 0.04890 0.05027 0.05255 0.05287 0.05575 0.05654 0.05798 0.05806 0.07889 0.08082 0.08165 0.08319 0.08974 0.09589 0.10880 0.11044 0.11486 0.11545 0.11767 0.11890 0.12031 0.12112 0.12297 0.12659 0.15116 0.15998 0.16000 0.16000 0.16017 0.16085 0.16271 0.18406 0.19625 0.20062 0.21921 0.22030 0.22987 0.23908 0.24224 0.25163 0.25199 0.26476 0.27464 0.27626 0.29832 0.30000 0.32090 0.32555 0.33450 0.33967 0.33990 0.34137 0.34172 0.34178 0.34212 0.34264 0.34273 0.34303 0.34374 0.34399 0.34407 0.34513 0.34800 0.35101 0.35114 0.35170 0.35218 0.35651 0.37892 0.38324 0.38937 0.40764 0.42101 0.42747 0.44525 0.46210 0.46476 0.46769 0.83605 1.03678 RFO step: Lambda=-6.46139877D-07. 1 2 3 0.00138582 0.00000205 0.00000000 0.00000293 0.00000249 0.00000249 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 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 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 2.81391 2.74994 2.82599 2.77810 2.82597 2.77768 2.92877 2.92439 2.92438 2.92799 2.09158 2.09186 2.08828 2.09204 2.09175 2.08859 2.92599 2.09828 2.09833 2.85349 2.91765 2.09289 2.09288 2.66888 2.67381 2.09048 2.09047 2.08785 2.66160 2.06505 2.65838 2.06683 2.69108 2.06859 2.69325 2.06844 2.71569 2.33477 2.02987 1.93464 1.94021 1.94035 1.86864 1.86880 1.91232 1.86839 1.97013 1.97005 1.92395 1.87624 1.87849 1.93796 1.93797 1.90723 1.91137 1.86829 1.87976 1.95151 1.94179 1.90831 1.91130 1.87734 1.87058 1.94202 1.95136 1.90840 2.03099 1.89050 1.89040 1.89619 1.89577 1.85200 1.92246 1.92277 1.92307 1.90911 1.89289 1.89300 1.94922 1.92181 1.92199 1.90451 1.90447 1.85955 2.11941 2.07138 2.09240 1.93971 1.93973 1.94120 1.87932 1.88054 1.88057 2.09653 2.07962 2.10703 2.09826 2.08276 2.10216 2.10366 2.09925 2.08028 2.10178 2.10066 2.08075 2.07373 2.10533 2.10412 3.14194 3.14137 3.14150 3.14117 -0.01752 -2.13210 2.09846 1.06447 -1.04312 -3.13109 -0.01775 -2.13656 2.09623 -1.04807 1.06769 3.12925 -0.01692 -2.12968 2.10305 1.06892 -1.04666 -3.10815 -0.98942 1.08792 -3.06955 1.00950 3.08683 -1.07064 -3.13155 -1.05421 1.07150 1.00043 3.06825 -1.07560 -0.99876 1.06906 -3.07478 3.10620 -1.10917 1.03017 -0.98022 1.09291 -3.05075 1.01886 3.09199 -1.05166 -3.08605 -1.01292 1.12661 -3.13397 1.00804 -0.99343 1.06856 -1.07261 -3.07408 -1.05317 3.08885 1.08737 -3.13875 1.02565 -1.01990 -1.00055 -3.11934 1.11830 1.00670 -1.11208 3.12555 -0.00698 3.13526 2.09850 -1.04244 -2.11291 1.02933 -1.04466 1.04803 -3.13989 1.08411 -3.10638 -1.01111 3.10956 -1.08094 1.01433 -3.14108 0.00075 -0.00014 -3.14149 3.14107 -0.00111 0.00011 3.14112 0.00010 -3.14141 3.14145 -0.00006 -0.00004 3.14138 -3.14104 0.00038 -0.00002 -3.14144 3.14149 0.00007 -0.00001 3.14141 -3.14142 0.00000 -0.00018 0.00029 -0.00022 0.00011 -0.00022 0.00008 0.00008 0.00006 0.00005 -0.00014 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00003 0.00003 0.00003 -0.00012 -0.00003 0.00003 0.00003 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00014 0.00000 -0.00010 -0.00001 0.00003 0.00001 0.00003 0.00000 -0.00013 0.00005 0.00003 -0.00005 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00003 0.00003 0.00005 -0.00002 0.00002 -0.00003 -0.00005 0.00003 0.00004 -0.00001 0.00003 -0.00004 -0.00005 0.00004 0.00003 -0.00001 0.00003 -0.00003 -0.00006 0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00004 0.00004 0.00000 -0.00001 -0.00002 0.00002 0.00003 -0.00001 0.00008 -0.00008 0.00000 -0.00005 -0.00005 0.00002 0.00004 0.00002 0.00002 0.00000 -0.00007 0.00008 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00005 -0.00001 0.00005 -0.00004 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00005 0.00000 0.00005 0.00002 -0.00003 0.00000 -0.00005 0.00003 -0.00001 0.00005 -0.00003 -0.00001 -0.00007 0.00000 0.00004 -0.00002 0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 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-0.00169 -0.00173 -0.00157 -0.00159 -0.00163 -0.00148 -0.00150 -0.00154 0.00016 0.00024 -0.00004 0.00003 -0.00017 -0.00032 0.00002 -0.00013 0.00007 0.00005 -0.00001 -0.00003 -0.00002 -0.00004 0.00013 0.00011 -0.00006 -0.00008 -0.00005 -0.00007 0.00004 0.00006 0.00006 0.00007 0.00022 -0.00071 0.00032 -0.00006 0.00031 -0.00003 -0.00010 -0.00006 0.00000 0.00029 0.00007 0.00005 0.00006 0.00009 0.00011 0.00005 -0.00008 -0.00002 -0.00001 0.00027 0.00023 -0.00001 0.00000 -0.00003 -0.00013 0.00006 0.00006 0.00011 0.00026 0.00000 0.00018 0.00002 -0.00003 0.00000 -0.00005 0.00001 0.00018 0.00009 0.00003 0.00004 -0.00012 -0.00017 0.00016 0.00008 0.00002 0.00006 -0.00008 -0.00021 -0.00018 -0.00002 -0.00015 0.00023 0.00022 -0.00012 -0.00014 0.00009 -0.00009 0.00015 0.00012 -0.00014 -0.00010 0.00007 -0.00004 0.00004 0.00016 -0.00014 -0.00013 -0.00011 -0.00019 0.00005 0.00009 0.00033 0.00024 0.00021 0.00003 -0.00001 -0.00025 -0.00023 -0.00006 0.00014 0.00007 -0.00011 -0.00021 0.00019 -0.00023 0.00018 0.00005 0.00019 0.00016 -0.00017 -0.00005 -0.00007 -0.00008 -0.00001 0.00039 -0.00038 -0.00002 0.00016 -0.00014 -0.00007 -0.00023 0.00030 0.00001 -0.00028 0.00028 0.00004 0.00001 -0.00005 0.00005 0.00042 -0.00048 -0.00442 0.00129 0.00112 0.00136 -0.00067 -0.00095 -0.00081 0.00124 0.00108 0.00125 -0.00086 -0.00045 -0.00088 0.00140 0.00136 0.00151 -0.00070 -0.00113 -0.00068 -0.00083 -0.00082 -0.00066 -0.00065 -0.00064 -0.00048 -0.00084 -0.00084 -0.00068 -0.00071 -0.00060 -0.00058 -0.00090 -0.00079 -0.00077 -0.00062 -0.00051 -0.00049 -0.00085 -0.00080 -0.00084 -0.00060 -0.00055 -0.00059 -0.00080 -0.00075 -0.00079 -0.00211 -0.00200 -0.00223 -0.00228 -0.00216 -0.00240 -0.00213 -0.00202 -0.00225 -0.00160 -0.00150 -0.00186 -0.00180 -0.00170 -0.00206 -0.00133 -0.00123 -0.00159 0.00007 0.00009 0.00022 0.00023 -0.00007 -0.00005 -0.00039 -0.00022 -0.00032 -0.00034 -0.00017 -0.00027 -0.00030 -0.00012 -0.00022 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00004 -0.00010 -0.00001 -0.00007 0.00003 0.00009 0.00000 0.00006 2.81413 2.74923 2.82631 2.77805 2.82627 2.77765 2.92867 2.92433 2.92438 2.92828 2.09164 2.09191 2.08834 2.09213 2.09185 2.08863 2.92590 2.09826 2.09832 2.85376 2.91788 2.09288 2.09288 2.66885 2.67368 2.09054 2.09053 2.08796 2.66186 2.06505 2.65856 2.06685 2.69105 2.06859 2.69320 2.06846 2.71587 2.33486 2.02990 1.93468 1.94008 1.94018 1.86881 1.86888 1.91234 1.86845 1.97005 1.96984 1.92377 1.87622 1.87834 1.93819 1.93819 1.90711 1.91123 1.86838 1.87967 1.95166 1.94191 1.90817 1.91120 1.87742 1.87054 1.94206 1.95152 1.90826 2.03086 1.89039 1.89021 1.89623 1.89587 1.85234 1.92270 1.92299 1.92309 1.90911 1.89264 1.89277 1.94915 1.92195 1.92206 1.90440 1.90426 1.85973 2.11917 2.07156 2.09246 1.93990 1.93989 1.94103 1.87927 1.88048 1.88050 2.09652 2.08002 2.10665 2.09824 2.08292 2.10202 2.10359 2.09902 2.08057 2.10179 2.10037 2.08103 2.07377 2.10535 2.10407 3.14198 3.14179 3.14102 3.13675 -0.01623 -2.13097 2.09982 1.06380 -1.04407 -3.13190 -0.01652 -2.13548 2.09747 -1.04893 1.06725 3.12838 -0.01552 -2.12831 2.10456 1.06822 -1.04778 -3.10883 -0.99024 1.08710 -3.07021 1.00885 3.08619 -1.07112 -3.13239 -1.05505 1.07082 0.99972 3.06765 -1.07618 -0.99966 1.06827 -3.07556 3.10558 -1.10968 1.02968 -0.98107 1.09211 -3.05158 1.01826 3.09145 -1.05225 -3.08685 -1.01367 1.12582 -3.13608 1.00605 -0.99566 1.06628 -1.07477 -3.07648 -1.05530 3.08683 1.08512 -3.14034 1.02415 -1.02176 -1.00235 -3.12104 1.11624 1.00538 -1.11332 3.12396 -0.00691 3.13534 2.09872 -1.04221 -2.11298 1.02928 -1.04506 1.04781 -3.14021 1.08377 -3.10655 -1.01138 3.10926 -1.08106 1.01411 -3.14106 0.00076 -0.00014 -3.14150 3.14104 -0.00112 0.00010 3.14113 0.00012 -3.14142 3.14148 -0.00006 -0.00005 3.14140 -3.14107 0.00038 -0.00006 -3.14154 3.14148 0.00000 0.00002 3.14150 -3.14142 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000288 0.000046 0.006941 0.001386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.516350e-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 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 5 9 6 9 7 9 5 6 7 8 20 21 22 23 24 25 10 26 27 11 12 28 29 13 14 30 31 32 15 33 16 34 17 35 17 36 18 19 37 1.4891 1.4552 1.4954 1.4701 1.4954 1.4699 1.5498 1.5475 1.5475 1.5494 1.1068 1.107 1.1051 1.1071 1.1069 1.1052 1.5484 1.1104 1.1104 1.51 1.544 1.1075 1.1075 1.4123 1.4149 1.1062 1.1062 1.1048 1.4085 1.0928 1.4068 1.0937 1.4241 1.0946 1.4252 1.0946 1.4371 1.2355 1.0742 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 5 6 7 5 5 5 6 6 7 1 1 1 4 4 20 2 2 2 4 4 22 3 3 3 4 4 24 4 4 4 10 10 26 1 1 1 2 2 3 8 8 8 12 12 28 9 9 13 10 10 10 30 30 31 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 9 9 6 7 8 7 8 8 4 20 21 20 21 21 4 22 23 22 23 23 4 24 25 24 25 25 10 26 27 26 27 27 2 3 11 3 11 11 12 28 29 28 29 29 13 14 14 30 31 32 31 32 32 15 33 33 16 34 34 17 35 35 17 36 36 16 18 18 110.8466 111.1656 111.174 107.0654 107.0744 109.5681 107.051 112.88 112.8757 110.234 107.5009 107.6295 111.037 111.0373 109.276 109.5134 107.0452 107.7023 111.8132 111.2564 109.3378 109.5093 107.5639 107.1763 111.2697 111.8048 109.3434 116.367 108.3178 108.3121 108.6435 108.6199 106.1119 110.1491 110.1667 110.1837 109.3841 108.4546 108.4608 111.6819 110.1119 110.1218 109.1205 109.118 106.5441 121.433 118.6811 119.8859 111.1374 111.1383 111.2225 107.6772 107.7473 107.7489 120.1222 119.1536 120.7241 120.2217 119.3335 120.4448 120.5309 120.2781 119.191 120.4231 120.3587 119.2181 118.8161 120.6268 120.5571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 A71 A72 17 18 17 18 19 18 19 37 19 35 35 35 -1 -1 -2 180.0197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9872 179.9949 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 9 9 9 5 5 5 9 9 9 6 6 6 9 9 9 7 7 7 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 26 26 26 27 27 27 1 1 2 2 3 3 8 8 8 28 28 28 29 29 29 9 9 14 14 9 9 13 13 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 9 9 9 6 6 6 9 9 9 7 7 7 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 20 21 2 3 11 4 22 23 1 3 11 4 24 25 1 2 11 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 3 24 25 3 24 25 3 24 25 10 26 27 10 26 27 10 26 27 12 28 29 12 28 29 12 28 29 13 14 13 14 13 14 30 31 32 30 31 32 30 31 32 15 33 15 33 16 34 16 34 17 35 17 35 17 36 17 36 16 18 16 18 15 18 15 -1.0039 -122.1603 120.2329 60.9895 -59.7665 -179.398 -1.0173 -122.4158 120.105 -60.0501 61.1744 179.2931 -0.9695 -122.0216 120.4957 61.2447 -59.9691 -178.0839 -56.6894 62.3332 -175.8723 57.84 176.8625 -61.3429 -179.4245 -60.402 61.3926 57.3204 175.7976 -61.6271 -57.2247 61.2525 -176.1722 177.9721 -63.5507 59.0246 -56.1625 62.619 -174.7949 58.3765 177.158 -60.2558 -176.8177 -58.0362 64.55 -179.5634 57.7567 -56.9193 61.2239 -61.4559 -176.1319 -60.3422 176.978 62.302 -179.8369 58.7656 -58.4358 -57.3273 -178.7248 64.0738 57.6799 -63.7177 179.081 -0.4 179.637 120.2353 -59.7277 -121.0609 58.9761 -59.8549 60.0476 -179.9023 62.1151 -177.9824 -57.9323 178.1644 -61.9331 58.117 -179.9705 0.0431 -0.008 -179.9944 179.9699 -0.0636 0.0063 179.9728 0.0055 -179.9898 179.9917 -0.0036 -0.0021 179.9878 -179.9682 0.0216 -0.0013 -179.9914 179.9941 0.0039 -0.0004 179.9897 -179.9904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 AuxInfo=1/0/N:12,19,10,18,15,16,13,14,8,5,6,7,17,11,4,9,1,2,3/E:(5,6)(7,8)(10,11,12)(17,18,19)/CRV:2.2,4.2,5.3,6.3,7.3,8.3,13.3,14.3/rA:37OOOCCCCCCCC3CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s4;s1s2s3;s8;s9;s10;s11;s11;s13;s14;s15s16;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s14;s15;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365236 0.000000 2.364400 2.381131 0.000000 2.434499 2.435600 2.435545 0.000000 1.433962 2.807165 2.806835 1.537822 0.000000 2.810087 1.433890 2.816126 1.538121 2.465836 0.000000 2.809633 2.815858 1.433830 1.538100 2.465811 2.466835 0.000000 3.791543 3.791783 3.791710 1.521780 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4.361330 0.000000 3.247242 2.113944 3.864549 2.205132 2.754004 1.107059 3.474505 2.845234 3.166283 3.531339 4.381086 4.716471 5.229403 5.074431 6.479571 6.354025 6.982465 8.358123 9.555293 2.556684 3.794078 1.804709 0.000000 3.279836 3.861137 2.112015 2.205180 2.762789 3.474901 1.106904 2.837664 3.177689 3.504843 4.393812 4.697087 5.261771 5.066674 6.508530 6.350655 6.995738 8.371321 9.568380 3.797178 2.557213 3.794270 4.358852 0.000000 3.866917 3.232531 2.105722 2.210647 3.478363 2.748152 1.105233 2.896098 3.161975 2.908200 4.360442 4.350679 5.569361 4.632661 6.738875 5.985314 6.933081 8.301413 9.493968 4.361257 3.794827 2.553168 3.791382 1.804776 0.000000 4.107004 4.171474 4.652556 2.171412 2.728618 2.820997 3.520734 1.110362 4.550008 2.174752 6.029782 2.766767 6.764497 6.914338 8.154679 8.278593 8.845007 10.274573 11.505137 2.523270 3.106104 3.255584 2.634783 3.830729 3.900159 0.000000 4.108315 4.652860 4.168651 2.171358 2.721589 3.520377 2.827769 1.110389 4.549502 2.174464 6.029178 2.769235 6.767014 6.910752 8.156680 8.275509 8.844448 10.273986 11.504517 3.082681 2.525047 3.897824 3.831735 2.634886 3.277628 1.774874 0.000000 5.302970 4.728319 4.255402 2.891682 4.299780 3.548500 2.844270 2.191647 5.009958 1.107511 6.403598 2.174992 7.528705 6.799515 8.803024 8.185544 9.110478 10.506831 11.715115 4.834304 4.488039 3.152239 4.170588 3.067978 2.315033 3.097346 2.536744 0.000000 5.299768 4.251111 4.726729 2.889381 4.303106 2.851794 3.530869 2.191770 5.006825 1.107505 6.400297 2.174955 7.523196 6.798514 8.797664 8.184017 9.106878 10.503188 11.711460 4.497825 4.838568 2.305291 3.103994 4.138714 3.130751 2.539636 3.097275 1.775300 0.000000 6.580133 6.567414 6.234916 4.286799 5.208328 5.194737 4.748081 2.822863 6.785234 2.199858 8.278331 1.106236 9.179611 8.942429 10.549973 10.342544 11.094716 12.523689 13.753542 5.392527 5.096401 5.086380 5.390503 4.598946 4.629389 3.127388 2.575510 2.542766 3.103820 0.000000 6.578897 6.231021 6.568106 4.286260 5.212744 4.743815 5.191669 2.824403 6.783677 2.199862 8.276441 1.106228 9.176070 8.941919 10.546374 10.341574 11.092297 12.521129 13.750895 5.093148 5.411362 4.606458 4.610690 5.377906 5.089171 2.574609 3.134007 3.103811 2.541541 1.786251 0.000000 7.294044 6.672097 6.674101 4.818784 6.052245 5.257279 5.250053 3.524857 7.204492 2.199878 8.653556 1.104842 9.723614 9.095883 11.042669 10.491598 11.408185 12.816088 14.031165 6.213746 6.217644 4.802777 5.432361 5.404636 4.805842 3.785424 3.786269 2.516360 2.517488 1.785929 1.785941 0.000000 2.349197 3.789430 3.798677 4.799033 3.780982 4.848670 4.867265 6.200751 2.752477 7.429173 2.166210 8.743830 1.092775 3.431907 2.179590 3.919410 3.453799 4.662229 5.785514 4.132697 4.136436 5.759674 5.141205 5.188086 5.766645 6.404857 6.410019 7.530865 7.523930 8.914425 8.909852 9.617421 0.000000 4.117604 2.812150 2.799112 4.656347 5.057868 4.040031 4.016687 6.091186 2.701060 6.468506 2.171278 8.012337 3.433610 1.093717 3.917826 2.175867 3.451618 4.658734 5.781078 5.763372 5.739045 4.087369 4.861070 4.834414 4.046576 6.683836 6.677623 6.185838 6.187406 8.479315 8.480409 8.463934 4.327116 0.000000 4.787571 5.600030 5.606673 7.111158 6.260851 6.930182 6.943098 8.590237 4.723173 9.696341 3.437999 11.091919 2.176401 3.918808 1.094649 3.443057 2.178708 2.704692 3.581551 6.612571 6.609218 7.682669 7.254102 7.291990 7.682995 8.838310 8.841933 9.693596 9.687135 11.306436 11.301949 11.896076 2.518689 5.012472 0.000000 5.863403 4.985843 4.979047 7.012267 7.105845 6.385372 6.370536 8.507867 4.691257 8.975039 3.440452 10.518908 3.921296 2.175662 3.442985 1.094573 2.179973 2.704876 3.580631 7.738726 7.715761 6.515313 7.054604 7.041015 6.484016 9.040028 9.035356 8.682313 8.682189 10.961640 10.961539 10.976995 5.013982 2.514158 4.344710 0.000000 8.732288 8.661663 8.661968 10.639833 10.204132 10.149655 10.149011 12.189122 8.097032 12.967333 6.587402 14.483587 6.006634 6.004038 4.637219 4.636544 3.746748 2.309667 1.074161 10.668674 10.653615 10.554214 10.603339 10.616229 10.538843 12.575800 12.575118 12.769864 12.766241 14.823550 14.820874 15.090301 6.793770 6.788945 4.483273 4.482034 0.000000 1.5486566 0.1512425 0.1459420 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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9731 LenP2D= 31511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.66D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -844.637249986744 -844.742791874374 -0.105541887629 -844.948829102639 -0.206037228265 -844.955296169032 -0.006467066393 -844.958827578836 -0.003531409805 -844.959728519835 -0.000900940999 -844.959839074763 -0.000110554929 -844.959845069567 -0.000005994804 -844.959877116582 -0.000032047015 -844.959877791489 -0.000000674906 -844.959877652053 0.000000139436 -844.959877888236 -0.000000236183 -844.959877896289 -0.000000008053 -844.959877896836 -0.000000000548 -844.959877896964 -0.000000000128 -844.959877897020 -0.000000000056 -844.959877897 16 8.420331880270e+02 -4.817499767777e+03 1.706915874177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023170. IVT= 175016 IEndB= 175016 NGot= 2818572288 MDV= 2489397547 LenX= 2489397547 LenY= 2489346030 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.06430074e+00 -3.53472283e-02 -9.79844297e-04 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 8 8 8 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 -0.026692132 -0.003627924 -0.000064553 -0.023164512 0.003528368 -0.003177514 -0.023546307 0.003319086 0.003181204 -0.000439288 -0.001701132 0.000028590 0.020435226 -0.006397149 -0.000102541 0.020550962 0.003834030 -0.007541584 0.020451372 0.004382203 0.007247860 -0.003445258 0.005218172 0.000209644 -0.038686836 0.002636050 0.000051329 0.011987750 -0.000103069 0.000353669 0.016457000 -0.011763482 0.000231167 0.005784761 0.001747757 -0.000151094 -0.002458132 -0.010709420 0.000088318 0.004499560 0.010073777 -0.000016299 0.004144297 -0.014563453 0.000054778 0.008624600 0.015489378 -0.000095523 -0.024796541 0.001661637 -0.000115788 0.055825255 -0.005061652 0.000108669 -0.059591655 0.005610277 -0.000022679 0.004486525 -0.002797658 -0.007417068 0.004537262 -0.002675903 0.007451130 0.006448505 0.006570433 0.001664954 0.004750404 -0.005500888 -0.005917940 0.004773989 -0.005323461 0.005944945 0.006497518 0.006328889 -0.001666587 0.002082199 -0.003604880 -0.006092831 0.002045333 -0.003997779 0.005900880 -0.005337754 0.003472060 0.005267842 -0.005615297 0.003855391 -0.005093770 0.003863388 -0.003825119 0.005088476 0.003687152 -0.003512737 -0.005491748 0.004972229 0.005418757 0.000110034 0.007303036 -0.001762433 -0.000002019 0.004768766 0.002388132 -0.000019011 -0.004776563 -0.002269032 0.000016391 -0.004114523 0.003080454 -0.000003988 -0.006312291 0.000582319 -0.000007343 0.059591655 0.011498148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.977515045273 -844.977585276960 -0.000070231687 -844.977585030775 0.000000246185 -844.977585647066 -0.000000616290 -844.977585710564 -0.000000063499 -844.977585729142 -0.000000018577 -844.977585729768 -0.000000000626 -844.977585729797 -0.000000000029 -844.977585729788 0.000000000008 -844.977585730 9 8.407310397041e+02 -4.767011076500e+03 1.682579408492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023170. IVT= 175016 IEndB= 175016 NGot= 2818572288 MDV= 2489397547 LenX= 2489397547 LenY= 2489346030 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.777922 -18.773296 -18.773235 -10.051680 -9.960814 -9.957155 -9.957120 -9.943752 -9.930928 -9.920944 -9.916123 -9.912849 -9.911328 -9.907450 -9.907367 -9.904666 -9.903506 -9.902012 -9.897648 -1.009084 -0.918210 -0.911930 -0.790670 -0.775718 -0.724395 -0.706184 -0.676163 -0.665867 -0.635858 -0.631313 -0.627999 -0.597273 -0.556610 -0.549484 -0.540149 -0.490797 -0.489514 -0.480796 -0.474488 -0.448877 -0.429757 -0.425871 -0.421957 -0.414936 -0.410544 -0.397610 -0.386362 -0.376072 -0.372680 -0.372265 -0.362079 -0.350495 -0.343995 -0.343676 -0.333614 -0.324589 -0.315541 -0.309189 -0.303992 -0.291096 -0.290870 -0.287960 -0.270819 -0.239711 -0.231229 -0.230068 -0.225268 -0.204803 -0.203218 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13239 0.85924 0.94512 0.92157 1.00061 1.05425 1.35568 0.25780 0.25912 0.46688 1.13245 0.85920 0.95114 0.91692 0.98585 1.27648 1.13241 0.24516 0.41808 0.31226 1.13245 0.85920 0.95104 0.91709 0.98559 1.27932 1.13003 0.24502 0.41943 0.31144 1.17430 0.81398 0.71928 0.51453 0.88130 0.85730 0.85920 0.07777 -0.02771 0.00059 1.17443 0.81403 0.74098 0.63061 0.69317 0.91066 0.97404 0.05317 0.10236 0.20972 1.17442 0.81405 0.74134 0.62814 0.69726 0.95942 0.92399 0.05437 0.18666 0.12955 1.17442 0.81406 0.74135 0.62864 0.69706 0.95864 0.92498 0.05426 0.18592 0.13059 1.17430 0.81412 0.71954 0.67970 0.84571 0.88589 0.92543 0.07824 0.11840 0.20013 1.17470 0.81366 0.77224 0.51810 0.92676 0.72966 0.73218 0.03234 0.11876 0.09298 1.17428 0.81427 0.72245 0.61987 0.86083 0.87240 0.92273 0.06669 0.13155 0.20378 1.17432 0.81380 0.75662 0.41204 0.88172 0.93470 0.79344 -0.18037 -0.22692 0.21368 1.17425 0.81435 0.72427 0.69156 0.86292 0.91960 0.91951 0.13278 0.22518 0.22504 1.17438 0.81398 0.75198 0.57398 0.92428 0.94864 0.74359 0.04288 0.20176 0.23207 1.17438 0.81397 0.75499 0.54765 0.93132 0.93593 0.74610 0.06704 0.12249 0.22112 1.17439 0.81400 0.75154 0.56411 0.92743 0.92291 0.75637 0.11278 0.10708 0.24569 1.17439 0.81400 0.75195 0.56313 0.92102 0.92936 0.75682 0.07597 0.15373 0.24659 1.17433 0.81400 0.75897 0.41178 0.88694 0.93372 0.79858 -0.04461 -0.25007 0.21472 1.17453 0.81377 0.76771 0.24904 0.95976 0.79730 0.79578 -0.05388 0.19342 0.18925 1.17452 0.81412 0.74591 0.53337 0.97659 0.78841 0.78584 0.15545 0.25638 0.24177 0.51460 0.27324 0.51458 0.27323 0.51626 0.26702 0.51494 0.27415 0.51496 0.27372 0.51625 0.26671 0.51169 0.28926 0.51169 0.28910 0.51518 0.27513 0.51515 0.27599 0.51050 0.27711 0.51051 0.27707 0.51068 0.26457 0.51172 0.21237 0.51283 0.23190 0.51445 0.23741 0.51443 0.23777 0.49852 0.22188 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 O O O 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 -0.252656 -0.229950 -0.230598 0.129454 -0.303156 -0.309196 -0.309907 -0.441469 0.088627 -0.388850 0.426966 -0.689479 -0.407561 -0.314992 -0.376288 -0.386971 0.301649 0.113311 -0.472361 0.212156 0.212191 0.216721 0.210911 0.211327 0.217033 0.199047 0.199217 0.209688 0.208856 0.212389 0.212427 0.224752 0.275913 0.255268 0.248132 0.247802 0.279597 0.00000 2.15683117e+00 -4.55602186e-02 5.66227451e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4821 -0.1158 0.0014 5.4833 -88.8579 -107.4090 -117.5535 -0.6894 0.0007 0.1139 15.7489 -2.8022 -12.9467 -0.6894 0.0007 0.1139 -69.9962 -3.8903 -0.1165 -18.0313 2.7524 0.0248 9.3329 -6.7749 0.0476 -0.3025 -7894.7778 -688.3363 -387.0614 -97.4821 0.4770 -53.5841 -0.7867 0.7172 -1.6518 -1587.8205 -1626.4726 -189.7515 0.5563 0.1830 -25.8847 0 -844.9775857 5.426E-9 1.175E-4 11.7088887,-2.0833581,-9.6255306,-0.512565,0.0005032,0.0846931 C01 [X(C16H18O3)] 2.1568312 -0.0455602 0.0005662 @ 0.000253068 -0.000318996 -0.000107972 0.000302317 0.000127097 -0.000031141 0.000292691 -0.000057088 0.000102411 0.000382351 0.000034607 0.000009621 -0.000260458 -0.000070795 0.000045733 -0.000340685 -0.000013258 -0.000119704 -0.000328723 0.000067220 0.000073513 -0.000254091 0.000059619 -0.000000729 -0.000348547 0.000331902 0.000028681 0.000156391 -0.000056792 0.000001171 0.000159224 -0.000186532 0.000003255 0.000075325 0.000027332 0.000002846 -0.000258002 -0.000018580 -0.000006561 -0.000099058 0.000051623 0.000000190 0.000223808 -0.000015332 -0.000000587 0.000177002 0.000038999 -0.000000724 -0.000211348 0.000024662 -0.000004696 0.000176755 -0.000024949 0.000001739 -0.000022032 0.000004542 0.000007025 -0.000000694 0.000013433 -0.000005416 0.000021626 0.000042220 0.000035149 0.000006511 0.000009437 0.000029205 0.000020357 -0.000052693 0.000039023 -0.000007523 -0.000010141 -0.000025043 0.000030095 0.000018448 -0.000072937 0.000039077 -0.000034453 -0.000007116 0.000029646 -0.000048384 -0.000003364 -0.000038223 0.000013618 0.000011023 -0.000047473 0.000022454 -0.000000740 -0.000044622 0.000004988 -0.000004640 -0.000045340 -0.000000550 0.000007616 -0.000006476 -0.000014405 -0.000002270 0.000063907 0.000033668 0.000001647 0.000004259 -0.000012243 0.000002618 -0.000035507 0.000018155 -0.000000933 -0.000038041 -0.000014995 -0.000000957 -0.000027567 0.000006164 -0.000006934 240.16939999999988 AuxInfo=1/0/N:12,19,10,18,15,16,13,14,8,5,6,7,17,11,4,9,1,2,3/E:(5,6)(7,8)(10,11,12)(17,18,19)/CRV:2.2,4.2,5.3,6.3,7.3,8.3,13.3,14.3/rA:37OOOCCCCCCCC3CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s4;s1s2s3;s8;s9;s10;s11;s11;s13;s14;s15s16;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s14;s15;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000115223 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:12,19,10,18,15,16,13,14,8,5,6,7,17,11,4,9,1,2,3/E:(5,6)(7,8)(10,11,12)(17,18,19)/CRV:2.2,4.2,5.3,6.3,7.3,8.3,13.3,14.3/rA:37OOOCCCCCCCC3CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s4;s1s2s3;s8;s9;s10;s11;s11;s13;s14;s15s16;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s14;s15;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20871.inp" -scrdir="/scratch/" chk=000115223-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 000115223 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000510 0.000122 0.036793 0.007631 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.847655e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1398.7230465168 226 528 226 69 69 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 37 37 37 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 0 240.16939999999988 AuxInfo=1/0/N:12,19,10,18,15,16,13,14,8,5,6,7,17,11,4,9,1,2,3/E:(5,6)(7,8)(10,11,12)(17,18,19)/CRV:2.2,4.2,5.3,6.3,7.3,8.3,13.3,14.3/rA:37OOOCCCCCCCC3CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s4;s1s2s3;s8;s9;s10;s11;s11;s13;s14;s15s16;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s14;s15;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398472 0.000000 2.398545 2.399202 0.000000 2.493115 2.485402 2.485325 0.000000 1.489060 2.861130 2.848864 1.549837 0.000000 2.866295 1.495449 2.870950 1.547519 2.490882 0.000000 2.878634 2.858657 1.495438 1.547516 2.491025 2.488785 0.000000 3.852109 3.881508 3.880937 1.549425 2.532047 2.580706 2.580639 0.000000 1.455206 1.470108 1.469883 2.544804 2.424287 2.446460 2.446389 4.093085 0.000000 5.121403 4.561564 4.562716 2.632318 3.962979 3.179877 3.171425 1.548365 5.012128 0.000000 2.431883 2.418004 2.417917 4.054502 3.764313 3.765847 3.765571 5.603062 1.510004 6.475823 0.000000 6.399568 6.025937 6.027974 3.980933 5.084607 4.587478 4.584332 2.558842 6.467724 1.543957 7.955082 0.000000 2.753331 3.527545 3.533357 4.955917 4.241307 4.806287 4.816814 6.458413 2.549322 7.524441 1.412312 8.935078 0.000000 3.746939 2.964170 2.957577 4.877125 4.935612 4.361688 4.349495 6.398056 2.516524 7.003678 1.414917 8.537331 2.447044 0.000000 4.161197 4.684027 4.688632 6.320917 5.649559 6.066306 6.074544 7.840190 3.838199 8.849493 2.444363 10.289140 1.408459 2.824172 0.000000 4.876944 4.274344 4.270022 6.258272 6.188222 5.718836 5.709404 7.789353 3.816081 8.408996 2.446366 9.943660 2.826735 1.406753 2.452688 0.000000 5.059890 5.003367 5.003794 6.893779 6.505166 6.468753 6.468406 8.442882 4.350358 9.258541 2.840653 10.761548 2.459580 2.457778 1.424060 1.425207 0.000000 6.458321 6.394417 6.394845 8.330524 7.918576 7.873234 7.872794 9.879726 5.787401 10.677962 4.277735 12.187387 3.774654 3.772484 2.485617 2.485749 1.437081 0.000000 7.672099 7.604019 7.604419 9.565815 9.139695 9.088837 9.088315 11.115071 7.022884 11.901618 5.513241 13.415100 4.959793 4.957280 3.612412 3.611903 2.672587 1.235506 0.000000 2.105607 3.259023 3.851452 2.204219 1.106814 2.757301 3.474859 2.791129 3.156964 4.258867 4.389919 5.202824 4.713080 5.597063 6.092722 6.800391 7.028447 8.413558 9.616674 0.000000 2.107392 3.854792 3.226463 2.204336 1.106966 3.474412 2.749087 2.799349 3.145313 4.260472 4.376364 5.210344 4.707506 5.576704 6.084924 6.780499 7.013893 8.398776 9.601750 1.805364 0.000000 3.863623 2.103895 3.265155 2.210633 3.478793 1.105071 2.756580 2.888289 3.173633 2.908240 4.374140 4.342470 5.571588 4.660298 6.743876 6.010303 6.947884 8.316465 9.509176 3.797668 4.361329 0.000000 3.247242 2.113943 3.864548 2.205132 2.754004 1.107058 3.474505 2.845234 3.166283 3.531339 4.381086 4.716472 5.229403 5.074431 6.479571 6.354025 6.982464 8.358123 9.555292 2.556684 3.794078 1.804708 0.000000 3.279836 3.861137 2.112016 2.205180 2.762789 3.474901 1.106904 2.837664 3.177689 3.504844 4.393812 4.697088 5.261771 5.066674 6.508530 6.350655 6.995737 8.371321 9.568380 3.797178 2.557212 3.794270 4.358852 0.000000 3.866917 3.232531 2.105723 2.210646 3.478363 2.748151 1.105233 2.896097 3.161974 2.908200 4.360442 4.350679 5.569362 4.632661 6.738876 5.985315 6.933081 8.301413 9.493968 4.361257 3.794827 2.553168 3.791381 1.804777 0.000000 4.107004 4.171474 4.652556 2.171412 2.728618 2.820996 3.520734 1.110362 4.550008 2.174753 6.029782 2.766767 6.764497 6.914338 8.154678 8.278593 8.845007 10.274573 11.505136 2.523269 3.106103 3.255583 2.634783 3.830730 3.900159 0.000000 4.108315 4.652859 4.168651 2.171357 2.721589 3.520376 2.827769 1.110388 4.549502 2.174464 6.029177 2.769236 6.767014 6.910752 8.156680 8.275509 8.844448 10.273985 11.504516 3.082681 2.525047 3.897823 3.831734 2.634886 3.277628 1.774874 0.000000 5.302971 4.728320 4.255402 2.891682 4.299780 3.548501 2.844270 2.191647 5.009958 1.107511 6.403598 2.174992 7.528705 6.799516 8.803025 8.185545 9.110478 10.506831 11.715115 4.834304 4.488039 3.152239 4.170588 3.067979 2.315033 3.097347 2.536744 0.000000 5.299768 4.251110 4.726729 2.889381 4.303106 2.851794 3.530869 2.191770 5.006825 1.107506 6.400297 2.174956 7.523197 6.798514 8.797664 8.184017 9.106877 10.503188 11.711460 4.497825 4.838569 2.305290 3.103994 4.138715 3.130750 2.539637 3.097275 1.775301 0.000000 6.580133 6.567413 6.234916 4.286799 5.208327 5.194736 4.748081 2.822862 6.785234 2.199858 8.278330 1.106236 9.179611 8.942429 10.549973 10.342544 11.094715 12.523689 13.753541 5.392527 5.096401 5.086380 5.390503 4.598946 4.629389 3.127388 2.575510 2.542765 3.103821 0.000000 6.578898 6.231020 6.568106 4.286260 5.212744 4.743814 5.191669 2.824403 6.783677 2.199862 8.276441 1.106227 9.176071 8.941919 10.546374 10.341574 11.092297 12.521128 13.750895 5.093147 5.411362 4.606457 4.610690 5.377907 5.089170 2.574610 3.134007 3.103811 2.541541 1.786251 0.000000 7.294045 6.672097 6.674101 4.818784 6.052245 5.257279 5.250053 3.524857 7.204492 2.199878 8.653556 1.104842 9.723615 9.095883 11.042669 10.491598 11.408185 12.816088 14.031165 6.213746 6.217644 4.802777 5.432361 5.404636 4.805842 3.785425 3.786269 2.516359 2.517489 1.785929 1.785941 0.000000 2.349197 3.789431 3.798677 4.799034 3.780982 4.848670 4.867266 6.200752 2.752478 7.429174 2.166211 8.743831 1.092775 3.431907 2.179590 3.919410 3.453799 4.662229 5.785514 4.132697 4.136437 5.759674 5.141206 5.188086 5.766646 6.404857 6.410020 7.530866 7.523930 8.914425 8.909852 9.617422 0.000000 4.117604 2.812150 2.799112 4.656347 5.057868 4.040032 4.016688 6.091187 2.701060 6.468506 2.171277 8.012337 3.433609 1.093717 3.917826 2.175868 3.451618 4.658734 5.781077 5.763372 5.739045 4.087370 4.861070 4.834414 4.046577 6.683836 6.677623 6.185839 6.187406 8.479315 8.480409 8.463934 4.327117 0.000000 4.787570 5.600029 5.606672 7.111158 6.260851 6.930182 6.943098 8.590237 4.723173 9.696341 3.437999 11.091919 2.176401 3.918808 1.094648 3.443057 2.178708 2.704692 3.581551 6.612571 6.609217 7.682669 7.254102 7.291990 7.682995 8.838310 8.841932 9.693596 9.687134 11.306436 11.301949 11.896076 2.518689 5.012472 0.000000 5.863403 4.985843 4.979047 7.012267 7.105845 6.385372 6.370536 8.507867 4.691256 8.975039 3.440452 10.518908 3.921295 2.175661 3.442985 1.094573 2.179974 2.704876 3.580631 7.738726 7.715761 6.515313 7.054603 7.041014 6.484016 9.040027 9.035356 8.682313 8.682188 10.961639 10.961538 10.976995 5.013982 2.514158 4.344711 0.000000 8.732287 8.661663 8.661968 10.639833 10.204132 10.149656 10.149012 12.189123 8.097032 12.967333 6.587402 14.483587 6.006634 6.004038 4.637219 4.636544 3.746749 2.309667 1.074162 10.668674 10.653615 10.554214 10.603338 10.616229 10.538844 12.575800 12.575118 12.769865 12.766241 14.823550 14.820874 15.090301 6.793770 6.788945 4.483273 4.482035 0.000000 C16H18O3 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 0 240.16939999999988 AuxInfo=1/0/N:12,19,10,18,15,16,13,14,8,5,6,7,17,11,4,9,1,2,3/E:(5,6)(7,8)(10,11,12)(17,18,19)/CRV:2.2,4.2,5.3,6.3,7.3,8.3,13.3,14.3/rA:37OOOCCCCCCCC3CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s4;s1s2s3;s8;s9;s10;s11;s11;s13;s14;s15s16;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s14;s15;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5486568 0.1512425 0.1459420 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= 11325 NPrTT= 57744 LenC2= 9731 LenP2D= 31511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.66D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -844.682658472706 -844.772311829854 -0.089653357148 -844.964506808673 -0.192194978818 -844.973094374550 -0.008587565877 -844.977079352185 -0.003984977635 -844.977538721148 -0.000459368964 -844.977577819157 -0.000039098009 -844.977581683864 -0.000003864707 -844.977591135893 -0.000009452028 -844.977590771987 0.000000363905 -844.977591418788 -0.000000646800 -844.977591808387 -0.000000389600 -844.977591819243 -0.000000010856 -844.977591819683 -0.000000000440 -844.977591819749 -0.000000000066 -844.977591819752 -0.000000000003 -844.977591820 16 8.407310464303e+02 -4.767011140859e+03 1.682579456092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023546. IVT= 175392 IEndB= 175392 NGot= 2818572288 MDV= 2489397171 LenX= 2489397171 LenY= 2489345654 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859158. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 5.10D+02 1.64D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 1.85D+02 3.79D+00. 111 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 1.80D+00 2.36D-01. 111 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 1.81D-03 6.56D-03. 75 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 3.28D-07 5.40D-05. 10 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 7.20D-11 7.87D-07. 1 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 8.73D-15 8.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 530 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.860 5.133 150.228 -0.046 0.074 108.978 472.302 13.249 291.864 -0.157 0.243 183.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2075.900S 2017-08-29T04:39:50.000+02:00 -18.77792 -18.77329 -18.77323 -10.05168 -9.96081 -9.95715 -9.95712 -9.94375 -9.93093 -9.92095 -9.91612 -9.91285 -9.91133 -9.90745 -9.90737 -9.90467 -9.90351 -9.90201 -9.89765 -1.00908 -0.91821 -0.91193 -0.79067 -0.77572 -0.72440 -0.70618 -0.67616 -0.66587 -0.63586 -0.63131 -0.62800 -0.59727 -0.55661 -0.54949 -0.54015 -0.49080 -0.48951 -0.48080 -0.47449 -0.44888 -0.42976 -0.42587 -0.42196 -0.41493 -0.41054 -0.39761 -0.38636 -0.37607 -0.37268 -0.37227 -0.36208 -0.35049 -0.34399 -0.34368 -0.33361 -0.32459 -0.31554 -0.30919 -0.30399 -0.29109 -0.29087 -0.28796 -0.27082 -0.23971 -0.23123 -0.23007 -0.22527 -0.20480 -0.20322 -0.06275 -0.03413 0.01118 0.03061 0.03377 0.04397 0.06159 0.07358 0.07869 0.09455 0.09778 0.09866 0.10621 0.10919 0.11154 0.11327 0.11902 0.12357 0.13138 0.13869 0.14808 0.15940 0.15973 0.16092 0.16603 0.16817 0.17105 0.17362 0.18270 0.18838 0.19453 0.20665 0.20955 0.21324 0.21601 0.22465 0.22786 0.23096 0.23925 0.24762 0.26007 0.26395 0.26756 0.27016 0.28702 0.28936 0.30176 0.30370 0.31191 0.32223 0.32705 0.33490 0.33668 0.34333 0.35252 0.35998 0.36336 0.36452 0.36601 0.37826 0.38018 0.39477 0.39620 0.39900 0.40508 0.40655 0.40894 0.41989 0.43352 0.43729 0.44905 0.45070 0.45930 0.46740 0.48191 0.48328 0.49396 0.52499 0.53179 0.54422 0.56856 0.56931 0.58304 0.60207 0.61700 0.63387 0.64917 0.67327 0.69236 0.69561 0.75876 0.78292 0.81358 0.82039 0.82911 0.86086 0.86367 0.87295 0.91206 0.91331 0.91507 0.93882 0.95326 0.95612 0.96559 0.98610 0.98827 1.00107 1.01633 1.02426 1.02541 1.05036 1.06203 1.06636 1.09036 1.09304 1.09941 1.12341 1.12484 1.13667 1.16901 1.17725 1.19702 1.21354 1.23271 1.23953 1.25491 1.27484 1.30340 1.30491 1.31463 1.36032 1.40816 1.45433 1.50073 1.72445 1.81302 2.01262 22.28649 22.44598 22.50641 22.54261 22.56279 22.57133 22.58106 22.58488 22.62684 22.64474 22.65598 22.66873 22.67919 22.73684 22.76803 22.79252 41.53675 41.57627 41.65699 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 O O O 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 -0.252662 -0.229961 -0.230594 0.129317 -0.303120 -0.309125 -0.309882 -0.441416 0.088627 -0.388873 0.426990 -0.689480 -0.407531 -0.315040 -0.376270 -0.386985 0.301653 0.113297 -0.472345 0.212145 0.212184 0.216721 0.210897 0.211326 0.217038 0.199042 0.199216 0.209697 0.208866 0.212391 0.212428 0.224750 0.275900 0.255276 0.248126 0.247803 0.279593 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 O O O C C C C C C C C C C C C C C C C -0.252662 -0.229961 -0.230594 0.129317 0.121209 0.118493 0.118482 -0.043158 0.088627 0.029689 0.426990 -0.039911 -0.131631 -0.059764 -0.128144 -0.139182 0.301653 0.113297 -0.192751 0.00000 2.15584606e+00 7.91259361e-02 -1.56159810e-03 3.00860243e+02 5.13271501e+00 1.50227756e+02 -4.56149798e-02 7.36188552e-02 1.08978024e+02 -103.2902 -16.8767 -5.6920 -4.1898 -0.0005 -0.0003 0.0006 19.9468 41.8974 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -103.2792 -14.0951 41.7653 49.4852 61.0110 83.4919 120.1160 141.7410 165.6873 216.7909 220.6508 242.9698 275.0596 277.9684 307.3223 324.8944 357.6557 402.5803 402.8123 420.3929 463.0823 484.3773 515.9171 532.9977 548.4143 555.6536 566.0743 613.1489 634.8627 637.2714 647.4112 705.0080 733.8470 739.3373 768.1696 823.1009 826.6046 852.7192 855.3549 880.2740 889.6370 896.8407 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