Gaussian 09 GINC-KIMIK2064 CBGUSER 000039647 EM64L-G09RevD.01 7-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 248.19469999999984 0 1 AuxInfo=1/0/N:8,9,6,7,20,19,18,17,16,15,5,4,14,13,12,10,11,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:42O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s6;s7;;s1s3s10;;s12;s10s12;s10;s13s15;s12;s13;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s9;s9;s9;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7888.inp" -scrdir="/scratch/" chk=000039647.chk nprocshared=4 mem=3GB #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 000039647 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 16 14 14 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 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 11 4 6 7 5 11 29 5 21 22 23 24 8 25 26 9 27 28 30 31 32 33 34 35 11 14 15 13 14 17 16 18 36 16 37 38 19 39 20 40 20 41 42 1.2438 1.4572 1.4643 1.4642 1.4454 1.3998 1.0143 1.5215 1.0985 1.0952 1.0961 1.0925 1.5194 1.0948 1.0973 1.5193 1.0931 1.0971 1.0945 1.0955 1.096 1.0942 1.0955 1.0961 1.4542 1.3952 1.3917 1.4152 1.4044 1.4043 1.4043 1.4045 1.0888 1.3952 1.086 1.0881 1.3952 1.0881 1.3952 1.088 1.3917 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 5 5 11 2 2 2 5 5 21 3 3 3 4 4 23 2 2 2 8 8 25 2 2 2 9 9 27 6 6 6 30 30 31 7 7 7 33 33 34 11 11 14 1 1 3 13 13 14 12 12 16 10 10 12 10 10 16 13 13 15 12 12 19 13 13 20 17 17 20 18 18 19 2 2 2 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 7 11 29 29 5 21 22 21 22 22 4 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 30 31 32 31 32 32 33 34 35 34 35 35 14 15 15 3 10 10 14 17 17 16 18 18 12 36 36 16 37 37 15 38 38 19 39 39 20 40 40 20 41 41 19 42 42 110.6419 110.6582 110.2478 123.5539 116.2337 120.1208 110.3322 111.6339 111.4257 109.9969 106.2744 106.9909 111.2284 108.9377 103.6941 111.1189 112.9843 108.5571 111.1843 110.5985 111.934 105.6547 109.5824 107.6376 111.185 111.3618 112.0855 104.1818 109.9494 107.7379 112.5343 111.8721 109.4547 109.1211 106.3635 107.2125 112.4862 111.7962 109.5799 109.0007 106.4366 107.272 119.9931 119.9653 120.0416 122.4872 120.5067 116.9968 119.2835 119.2746 121.4419 119.2747 119.2826 121.4427 120.6728 119.9603 119.3662 120.0516 122.4887 117.4293 120.6758 120.4986 118.8242 120.6728 120.5606 118.7666 120.6736 120.5399 118.7865 120.0594 119.9414 119.9992 120.0369 119.9501 120.013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 11 11 11 29 29 29 5 5 29 29 2 2 2 21 21 21 22 22 22 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 14 14 15 15 11 11 15 15 11 11 14 14 14 14 17 17 13 13 17 17 13 13 14 14 12 12 18 18 12 12 16 16 10 10 37 37 12 12 39 39 13 13 40 40 17 17 41 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 11 11 11 11 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 5 21 22 5 21 22 8 25 26 8 25 26 9 27 28 9 27 28 4 23 24 4 23 24 1 10 1 10 3 23 24 3 23 24 3 23 24 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 3 1 3 12 36 12 36 16 37 16 37 16 18 16 18 10 36 10 36 19 39 19 39 15 38 15 38 20 40 20 40 13 38 13 38 20 41 20 41 19 42 19 42 18 42 18 42 -178.3949 58.9696 -60.5906 59.1072 -63.5282 176.9115 57.2652 174.3188 -65.6615 -179.9977 -62.9441 57.0755 -177.2701 -61.5656 59.2148 60.0024 175.7069 -63.5127 -90.0002 32.8152 148.277 93.4848 -143.6999 -28.238 -0.0037 -178.8931 176.3821 -2.5072 178.7963 57.2446 -65.0595 -57.6139 -179.1657 58.5303 57.8655 -63.6863 174.0097 -75.6166 47.6621 166.3459 164.353 -72.3683 46.3156 48.6519 171.9306 -69.3855 -74.8765 48.1502 166.9422 165.0654 -71.9079 46.8841 49.8499 172.8766 -68.3313 -25.9128 152.9998 154.1479 -26.9395 -179.9554 -0.2521 -0.0161 179.6872 179.9491 -2.1064 0.0098 177.9543 0.0043 179.9893 -179.9896 -0.0045 0.009 -179.6961 -179.9973 0.2976 -0.0087 -179.9937 179.9976 0.0126 -0.0105 -179.569 -179.9953 0.4463 0.0124 -179.9885 179.9971 -0.0038 0.0035 179.5693 -178.043 1.5227 0.0141 -179.9988 179.9994 -0.0135 -0.0071 179.9966 179.9938 -0.0025 -0.0062 179.9901 -179.9932 0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 10977 LenP2D= 34437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.41D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00192 0.00409 0.00511 0.00552 0.00851 0.00941 0.01050 0.01352 0.01746 0.01929 0.01973 0.01996 0.02001 0.02084 0.02090 0.02091 0.02093 0.02101 0.02106 0.02147 0.02164 0.02168 0.02174 0.02181 0.02208 0.04331 0.04429 0.04527 0.04705 0.05021 0.05569 0.05589 0.05610 0.05616 0.05715 0.05727 0.05743 0.05768 0.09077 0.09487 0.09556 0.09606 0.12338 0.12742 0.12990 0.13406 0.14822 0.15663 0.15954 0.15995 0.16000 0.16000 0.16003 0.16005 0.16014 0.16031 0.16055 0.16087 0.16349 0.16371 0.19673 0.20655 0.21322 0.22003 0.22203 0.22349 0.22814 0.23157 0.23445 0.23646 0.24350 0.24668 0.24836 0.25196 0.26493 0.27791 0.30450 0.30917 0.31462 0.33937 0.34018 0.34117 0.34147 0.34165 0.34181 0.34263 0.34283 0.34301 0.34381 0.34406 0.34554 0.34813 0.34960 0.35032 0.35039 0.35079 0.35249 0.35262 0.35323 0.35450 0.36838 0.37571 0.37885 0.38749 0.40132 0.41294 0.41855 0.42227 0.43534 0.44248 0.45268 0.45388 0.45718 0.45778 0.45789 0.46038 0.46757 0.48734 0.85204 RFO step: Lambda=-3.42808752D-08. 1 2 3 0.00287287 0.00000289 0.00000000 0.00000197 0.00000082 0.00000082 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.40842 2.79635 2.80779 2.80522 2.78545 2.61891 1.92658 2.93184 2.10868 2.08558 2.08517 2.08829 2.91222 2.08909 2.11581 2.91251 2.09234 2.11764 2.08833 2.08638 2.09067 2.08771 2.08631 2.09068 2.85098 2.64627 2.71754 2.73994 2.70191 2.71230 2.71014 2.70890 2.07112 2.63494 2.07249 2.07206 2.63896 2.07168 2.64018 2.07234 2.70693 2.06999 2.07036 1.98929 1.97856 1.99786 2.11479 2.07812 2.08798 1.93510 1.95606 1.91775 1.91114 1.87478 1.86601 1.96502 1.90256 1.89501 1.88333 1.92563 1.89087 1.96308 1.88260 1.94414 1.89708 1.91535 1.85768 1.97708 1.87556 1.94742 1.89170 1.91299 1.85374 1.95212 1.92079 1.92868 1.88043 1.88184 1.89834 1.95278 1.92133 1.92824 1.88269 1.87708 1.90009 2.05096 2.15138 2.08073 2.11896 2.12785 2.03620 2.07839 2.07620 2.12859 2.07060 2.07882 2.13373 2.11925 2.06089 2.10304 2.10547 2.10319 2.07367 2.11169 2.07482 2.09662 2.10648 2.07410 2.10260 2.10539 2.07741 2.10039 2.09927 2.09789 2.08602 2.10020 2.09715 2.08584 -2.34162 1.80014 -0.27186 1.61488 -0.52654 -2.59854 1.26468 -2.92665 -0.89407 -2.70099 -0.60914 1.42345 -2.66886 -0.57989 1.44555 1.29175 -2.90246 -0.87703 -1.38638 0.70286 2.75938 1.82829 -2.36566 -0.30914 -0.02107 3.14000 3.04703 -0.07508 -3.12314 1.05969 -1.00305 -0.95589 -3.05625 1.16420 1.06447 -1.03589 -3.09862 -1.03442 1.05516 -3.13112 -3.11786 -1.02828 1.06862 1.14025 -3.05335 -0.95645 -1.08757 1.00566 3.10480 3.11590 -1.07406 1.02508 1.09982 -3.09013 -0.99099 -0.31177 2.81024 2.81371 -0.34747 -3.13495 0.01160 0.02208 -3.11456 3.14152 -0.04525 -0.01645 3.07997 -0.00846 -3.14098 3.13313 0.00062 -0.00966 3.12686 3.13194 -0.01473 0.00022 -3.14104 -3.14137 0.00055 0.01403 -3.11634 -3.13695 0.01587 -0.00140 3.14030 -3.13356 0.00813 -0.00169 3.12854 -3.09886 0.03137 -0.00031 3.14154 3.14095 -0.00039 0.00133 -3.14065 -3.14037 0.00084 -0.00046 3.14151 3.14087 -0.00034 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00030 0.00030 0.00029 0.00018 0.00015 0.00020 0.00014 0.00011 0.00016 0.00016 0.00012 0.00018 -0.00007 0.00000 -0.00003 -0.00008 -0.00001 -0.00004 -0.00009 -0.00002 -0.00005 -0.00052 -0.00068 -0.00040 -0.00056 0.00009 0.00013 -0.00003 0.00001 -0.00011 -0.00005 0.00002 0.00008 -0.00004 -0.00005 0.00002 0.00000 0.00004 -0.00001 -0.00001 -0.00006 0.00000 -0.00004 0.00005 0.00002 0.00003 0.00002 0.00004 0.00004 0.00000 0.00004 -0.00001 0.00002 -0.00002 -0.00002 -0.00007 -0.00007 0.00000 -0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00004 -0.00004 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00023 0.00009 0.00014 -0.00004 0.00006 0.00000 -0.00009 0.00008 -0.00002 -0.00003 0.00000 -0.00005 0.00001 0.00004 0.00004 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00008 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00012 -0.00059 -0.00023 -0.00005 0.00015 -0.00004 -0.00020 -0.00003 -0.00012 0.00016 0.00026 -0.00004 0.00006 -0.00024 0.00024 0.00007 -0.00010 -0.00004 0.00006 -0.00007 0.00004 -0.00014 0.00009 0.00000 0.00007 -0.00006 -0.00009 0.00001 0.00008 -0.00002 0.00016 0.00001 -0.00013 -0.00006 -0.00004 0.00007 0.00009 -0.00012 -0.00008 0.00010 -0.00002 0.00005 0.00002 -0.00001 -0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 -0.00004 -0.00003 0.00006 0.00002 0.00003 -0.00005 0.00000 -0.00008 0.00008 0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00003 0.00004 0.00001 -0.00005 0.00004 -0.00126 -0.00130 -0.00114 -0.00019 -0.00023 -0.00007 0.00021 0.00002 0.00001 -0.00104 -0.00123 -0.00124 -0.00108 -0.00106 -0.00117 -0.00006 -0.00004 -0.00015 -0.00202 -0.00205 -0.00210 -0.00288 -0.00291 -0.00296 -0.00028 -0.00015 0.00059 0.00072 0.00168 0.00190 0.00196 0.00161 0.00183 0.00189 0.00179 0.00200 0.00207 0.00039 0.00042 0.00043 0.00054 0.00057 0.00058 0.00056 0.00059 0.00060 -0.00173 -0.00164 -0.00171 -0.00172 -0.00163 -0.00169 -0.00174 -0.00164 -0.00171 -0.00030 -0.00042 -0.00041 -0.00053 -0.00015 -0.00004 -0.00005 0.00006 0.00019 0.00030 0.00007 0.00019 0.00005 0.00005 0.00004 0.00003 -0.00002 -0.00013 0.00000 -0.00011 -0.00003 -0.00004 -0.00004 -0.00005 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 0.00000 -0.00002 0.00000 -0.00004 -0.00002 -0.00015 -0.00013 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00003 0.00003 2.40839 2.79658 2.80788 2.80536 2.78541 2.61897 1.92658 2.93175 2.10877 2.08556 2.08514 2.08829 2.91217 2.08910 2.11585 2.91255 2.09234 2.11767 2.08833 2.08636 2.09066 2.08770 2.08631 2.09064 2.85098 2.64628 2.71754 2.74002 2.70190 2.71228 2.71014 2.70888 2.07113 2.63495 2.07250 2.07207 2.63897 2.07168 2.64019 2.07235 2.70691 2.06999 2.07036 1.98917 1.97797 1.99763 2.11473 2.07827 2.08794 1.93489 1.95603 1.91762 1.91130 1.87505 1.86596 1.96508 1.90232 1.89525 1.88340 1.92553 1.89083 1.96314 1.88253 1.94419 1.89694 1.91545 1.85768 1.97715 1.87551 1.94733 1.89171 1.91306 1.85371 1.95228 1.92079 1.92855 1.88037 1.88180 1.89841 1.95287 1.92121 1.92816 1.88278 1.87706 1.90014 2.05098 2.15137 2.08072 2.11896 2.12789 2.03616 2.07839 2.07620 2.12860 2.07056 2.07879 2.13379 2.11927 2.06092 2.10299 2.10547 2.10311 2.07375 2.11172 2.07482 2.09659 2.10650 2.07409 2.10259 2.10541 2.07739 2.10038 2.09926 2.09786 2.08607 2.10021 2.09710 2.08588 -2.34288 1.79885 -0.27299 1.61469 -0.52677 -2.59861 1.26488 -2.92663 -0.89406 -2.70203 -0.61036 1.42221 -2.66995 -0.58095 1.44438 1.29169 -2.90250 -0.87718 -1.38840 0.70081 2.75728 1.82541 -2.36857 -0.31210 -0.02135 3.13984 3.04763 -0.07436 -3.12146 1.06159 -1.00108 -0.95428 -3.05442 1.16609 1.06625 -1.03388 -3.09656 -1.03403 1.05558 -3.13069 -3.11732 -1.02771 1.06920 1.14081 -3.05276 -0.95585 -1.08930 1.00402 3.10309 3.11418 -1.07568 1.02339 1.09809 -3.09178 -0.99270 -0.31206 2.80981 2.81330 -0.34800 -3.13511 0.01155 0.02203 -3.11450 -3.14148 -0.04495 -0.01638 3.08016 -0.00841 -3.14093 3.13317 0.00065 -0.00967 3.12674 3.13194 -0.01484 0.00020 -3.14108 -3.14141 0.00050 0.01400 -3.11638 -3.13697 0.01583 -0.00141 3.14030 -3.13358 0.00813 -0.00173 3.12852 -3.09901 0.03124 -0.00032 3.14153 3.14096 -0.00038 0.00131 -3.14066 -3.14040 0.00081 -0.00044 3.14153 3.14090 -0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.009544 0.002873 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.262050e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 11 4 6 7 5 11 29 5 21 22 23 24 8 25 26 9 27 28 30 31 32 33 34 35 11 14 15 13 14 17 16 18 36 16 37 38 19 39 20 40 20 41 42 1.2745 1.4798 1.4858 1.4845 1.474 1.3859 1.0195 1.5515 1.1159 1.1036 1.1034 1.1051 1.5411 1.1055 1.1196 1.5412 1.1072 1.1206 1.1051 1.1041 1.1063 1.1048 1.104 1.1063 1.5087 1.4003 1.4381 1.4499 1.4298 1.4353 1.4341 1.4335 1.096 1.3944 1.0967 1.0965 1.3965 1.0963 1.3971 1.0966 1.4324 1.0954 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 5 5 11 2 2 2 5 5 21 3 3 3 4 4 23 2 2 2 8 8 25 2 2 2 9 9 27 6 6 6 30 30 31 7 7 7 33 33 34 11 11 14 1 1 3 13 13 14 12 12 16 10 10 12 10 10 16 13 13 15 12 12 19 13 13 20 17 17 20 18 18 19 2 2 2 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 7 11 29 29 5 21 22 21 22 22 4 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 30 31 32 31 32 32 33 34 35 34 35 35 14 15 15 3 10 10 14 17 17 16 18 18 12 36 36 16 37 37 15 38 38 19 39 39 20 40 40 20 41 41 19 42 42 113.9778 113.363 114.469 121.1683 119.0674 119.6327 110.8729 112.0741 109.8787 109.5004 107.4172 106.9144 112.5876 109.0088 108.5762 107.9066 110.3304 108.3386 112.4764 107.8651 111.391 108.6946 109.7416 106.4371 113.2783 107.4618 111.579 108.3866 109.606 106.2113 111.8482 110.0529 110.5054 107.7407 107.8217 108.7671 111.8863 110.0842 110.4803 107.8701 107.5486 108.867 117.5115 123.2651 119.2171 121.4076 121.917 116.6656 119.0832 118.9577 121.9591 118.6367 119.1075 122.2536 121.424 118.0801 120.4953 120.6343 120.5039 118.8123 120.9911 118.8785 120.1272 120.6924 118.8374 120.4702 120.6302 119.0266 120.3433 120.2796 120.2001 119.5204 120.3326 120.1577 119.5097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 11 11 11 29 29 29 5 5 29 29 2 2 2 21 21 21 22 22 22 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 14 14 15 15 11 11 15 15 11 11 14 14 14 14 17 17 13 13 17 17 13 13 14 14 12 12 18 18 12 12 16 16 10 10 37 37 12 12 39 39 13 13 40 40 17 17 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 11 11 11 11 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 5 21 22 5 21 22 8 25 26 8 25 26 9 27 28 9 27 28 4 23 24 4 23 24 1 10 1 10 3 23 24 3 23 24 3 23 24 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 3 1 3 12 36 12 36 16 37 16 37 16 18 16 18 10 36 10 36 19 39 19 39 15 38 15 38 20 40 20 40 13 38 13 38 20 41 20 41 19 42 19 42 18 42 18 -134.1652 103.1405 -15.5762 92.5257 -30.1686 -148.8853 72.4607 -167.6849 -51.2263 -154.7553 -34.9009 81.5577 -152.9146 -33.2251 82.8238 74.0117 -166.2988 -50.2499 -79.434 40.2708 158.1007 104.7531 -135.5421 -17.7123 -1.2075 179.9086 174.5822 -4.3017 -178.9429 60.7157 -57.4703 -54.7687 -175.1101 66.7039 60.9894 -59.352 -177.538 -59.268 60.4564 -179.4002 -178.6403 -58.916 61.2274 65.3317 -174.944 -54.8006 -62.3131 57.6201 177.892 178.5277 -61.5391 58.7328 63.0153 -177.0515 -56.7797 -17.863 161.0148 161.2137 -19.9085 -179.6196 0.6644 1.265 -178.4511 -180.0042 -2.5925 -0.9425 176.4692 -0.485 -179.9647 179.515 0.0353 -0.5532 179.156 179.4468 -0.844 0.0128 -179.9685 -179.9872 0.0315 0.8038 -178.5531 -179.7338 0.9094 -0.0799 179.926 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 248.19469999999984 AuxInfo=1/0/N:8,9,6,7,20,19,18,17,16,15,5,4,14,13,12,10,11,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:42O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s6;s7;;s1s3s10;;s12;s10s12;s10;s13s15;s12;s13;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s9;s9;s9;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.579550 0.000000 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2.782979 5.251047 3.571778 4.048449 2.181904 3.983805 1.104063 4.145786 6.939613 5.454890 8.966486 9.767578 7.541198 7.940990 9.275289 9.785568 11.185722 11.168344 11.812211 4.590521 3.410099 3.421888 4.566506 2.494353 3.105429 4.723727 4.615120 6.150012 1.784306 0.000000 5.198926 3.469487 6.051681 4.110344 5.041293 2.189382 4.642453 1.106335 5.030151 7.440781 6.061072 9.332777 10.147861 7.961874 8.430498 9.706568 10.089870 11.527058 11.444511 12.109226 4.923454 3.606478 4.631028 5.727338 2.517475 2.499364 5.528433 4.881558 6.974498 1.787064 1.796907 0.000000 7.174752 2.839268 6.437702 4.278275 5.018400 2.944591 2.205748 3.991192 1.104768 8.754900 7.337894 11.154850 11.537859 9.800590 9.237541 10.621702 12.277450 12.949768 13.573314 13.884527 4.661446 4.920137 5.085461 4.784612 2.161267 3.664193 3.099831 2.570560 6.908438 4.864270 3.835094 4.516279 0.000000 6.586582 2.775842 5.559294 3.955231 4.134536 3.584068 2.182407 4.390199 1.104026 7.980202 6.596315 10.385757 10.731012 9.055114 8.427154 9.801752 11.532229 12.133198 12.807629 13.084326 4.430866 4.806208 4.162676 3.618937 3.262978 4.483655 2.508348 3.106300 5.926906 5.012956 3.981079 5.213943 1.785479 0.000000 7.706274 3.476114 6.437163 4.612344 5.133401 4.160723 2.189198 5.375052 1.106343 8.863984 7.574606 11.326787 11.505253 10.057099 9.094095 10.435695 12.561989 12.872950 13.784236 13.927959 4.692769 5.518531 5.465662 4.566975 3.657357 4.732556 2.497006 2.509925 6.650308 6.057418 5.246881 6.060521 1.783692 1.798005 0.000000 2.496766 6.922302 3.979168 5.696908 5.010900 7.377078 8.110582 6.790735 9.223525 2.146397 2.639382 2.199077 3.482888 1.095992 3.433902 3.927838 2.759308 4.679996 4.148947 4.940943 6.097488 5.128389 4.823898 5.876822 8.439979 7.471428 7.892352 8.639654 4.460036 5.727622 7.033644 7.435856 9.657142 8.963562 10.091616 0.000000 4.072266 6.065085 2.681461 4.648917 4.041261 7.088135 6.540695 7.423052 7.868423 2.207240 2.840403 3.943998 3.446496 3.444593 1.096713 2.149645 5.378877 4.658340 6.190170 5.888183 4.266762 4.761736 4.790379 4.352785 8.045022 7.029336 5.859321 6.850018 2.056845 6.677703 7.798957 8.317259 8.644937 7.836931 8.345549 4.340265 0.000000 5.848434 8.509700 5.005608 7.067143 6.440667 9.453543 9.001144 9.677823 10.335770 3.456311 4.753445 3.471621 2.185856 3.928613 2.163622 1.096486 4.666799 2.740384 4.925126 4.130719 6.666746 7.037069 7.065495 6.753883 10.446791 9.312045 8.300172 9.253211 4.414215 8.828534 10.078995 10.504562 11.116617 10.288637 10.779718 5.024065 2.473468 0.000000 5.011214 9.440569 6.364700 8.189371 7.504715 9.832668 10.620364 9.166356 11.751849 4.128083 5.079546 2.186265 3.475078 2.732575 4.918763 4.663036 1.096283 3.938431 2.169016 3.451741 8.502383 7.579983 7.324290 8.313609 10.903605 9.852756 10.367620 11.109242 6.656002 8.077888 9.417156 9.699033 12.182882 11.477950 12.608729 2.530153 6.000486 5.619820 0.000000 7.287823 10.654673 7.046565 9.191652 8.519906 11.471169 11.307883 11.470475 12.635075 4.938865 6.435866 3.476699 2.187012 4.665477 4.130989 2.742745 3.938787 1.096635 3.452189 2.168540 8.915138 8.981476 8.955683 8.945862 12.518813 11.312150 10.672259 11.586572 6.617035 10.508172 11.864395 12.213557 13.362386 12.530682 13.155926 5.633269 4.819408 2.514375 5.035065 0.000000 7.323846 11.653945 8.322965 10.313458 9.615450 12.119765 12.732075 11.562416 13.935654 5.906313 7.154749 3.455354 3.946195 4.667303 6.194810 5.379981 2.165403 3.439756 1.095393 2.190452 10.461453 9.759382 9.573803 10.334388 13.207603 12.057998 12.372932 13.158595 8.391650 10.471674 11.858358 12.098017 14.438974 13.689447 14.721439 4.858348 7.269107 6.002726 2.503399 4.348384 0.000000 8.221262 12.163694 8.591335 10.725291 10.027256 12.816917 13.022778 12.545263 14.314637 6.207831 7.678772 3.946865 3.453523 5.376463 5.899532 4.673178 3.438799 2.165694 2.190496 1.095588 10.630275 10.334488 10.241111 10.593089 13.902581 12.679815 12.500120 13.361129 8.374881 11.496341 12.906311 13.184215 14.949119 14.141078 14.957021 6.019120 6.815233 4.839433 4.348645 2.501524 2.511838 0.000000 1.0859640 0.1054482 0.0986782 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= 230 230 230 230 230 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 10906 LenP2D= 34133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.71D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 228 228 228 228 228 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -844.185956630852 -844.315263992402 -0.129307361551 -844.383930701970 -0.068666709568 -843.765658496004 0.618272205967 -844.535440222423 -0.769781726419 -844.586648557588 -0.051208335166 -844.590353379146 -0.003704821558 -844.590414285218 -0.000060906072 -844.590522794140 -0.000108508922 -844.590527566828 -0.000004772688 -844.590383153454 0.000144413375 -844.590387152442 -0.000003998989 -844.590383949944 0.000003202498 -844.590388099607 -0.000004149663 -844.590388214584 -0.000000114977 -844.590388216362 -0.000000001778 -844.590388216442 -0.000000000080 -844.590388216498 -0.000000000055 -844.590388216489 0.000000000009 -844.590388216 19 8.416376978711e+02 -4.837029548710e+03 1.714802534274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.02543255e-01 1.70588347e+00 1.22807573e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 7 7 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 0.017597498 -0.038078775 -0.004376219 0.002568881 -0.000987588 -0.001790913 -0.021090665 -0.004564697 0.005003693 -0.006083077 -0.009215186 -0.007352150 -0.007778958 0.002725578 -0.006352214 0.002262494 -0.019600570 0.003185056 0.011303531 -0.010166748 -0.014408991 0.000493356 -0.003331460 0.012942632 0.012219543 0.006698738 -0.002673733 -0.008992229 -0.007811042 -0.007926271 0.018155300 0.020307296 -0.005314215 0.005309434 -0.009330412 -0.004128166 -0.004145195 0.011944674 0.004947141 0.013085585 -0.005566373 -0.002713075 -0.020250702 0.029674286 0.013693138 0.020218665 0.010444418 0.003902547 -0.019884833 -0.012320537 -0.004742112 -0.022103358 0.004557538 0.003309690 0.005866914 -0.023754611 -0.010831933 -0.003466157 0.023831383 0.010734858 -0.002540476 0.014360045 0.006953572 0.000892188 -0.004561878 0.002339643 0.003269252 -0.005516072 -0.000162510 0.008632609 0.002995155 -0.004929329 0.005050199 0.002057311 -0.005985053 0.001410988 0.013966098 0.006843862 -0.009228882 -0.000491274 -0.002250604 -0.001348292 0.014295029 0.006581650 -0.005563265 0.002763448 0.000044307 -0.006011137 -0.000085071 0.002363391 -0.001770120 -0.003040248 -0.004633686 0.004433717 -0.001530750 0.005412020 0.005147678 -0.000847268 0.004130371 -0.001694147 -0.005695362 -0.000028513 0.002571406 0.004236737 -0.005157865 0.003854108 -0.003505924 -0.000768081 0.006551123 0.001609184 0.001592779 -0.003444445 0.004374699 0.002485659 0.003538656 -0.004474147 -0.002107381 0.001403507 0.005513856 0.002411612 -0.004559076 -0.004139084 -0.001538885 -0.005881615 0.002259603 0.001294280 0.038078775 0.009532305 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -844.614961874574 -844.615039550450 -0.000077675876 -844.615031431347 0.000008119103 -844.615033616956 -0.000002185609 -844.615032885727 0.000000731229 -844.615035037445 -0.000002151718 -844.615035409318 -0.000000371873 -844.615035413283 -0.000000003964 -844.615035413438 -0.000000000156 -844.615035413475 -0.000000000036 -844.615035413494 -0.000000000019 -844.615035413 11 8.402376768185e+02 -4.793895564557e+03 1.694210891508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.724988 -14.024616 -13.978977 -9.996331 -9.925493 -9.924567 -9.922966 -9.922935 -9.920132 -9.916727 -9.916041 -9.914553 -9.913246 -9.913201 -9.912125 -9.911853 -9.910613 -9.910493 -9.879475 -9.869694 -0.937997 -0.841073 -0.825302 -0.801687 -0.755316 -0.709192 -0.693024 -0.680458 -0.673950 -0.660217 -0.634155 -0.588976 -0.567528 -0.559005 -0.553586 -0.543264 -0.528804 -0.499042 -0.489753 -0.467338 -0.458194 -0.430544 -0.427316 -0.412689 -0.407219 -0.404279 -0.393386 -0.384451 -0.379419 -0.376542 -0.371546 -0.368555 -0.358695 -0.353321 -0.350992 -0.335932 -0.329934 -0.328501 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0.14523 1.17435 0.81380 0.75462 0.45144 0.92605 0.90961 0.77266 -0.09577 -0.27707 0.20476 1.17437 0.81385 0.75729 0.44042 0.92356 0.91104 0.76887 -0.08602 -0.29500 0.19633 1.17437 0.81386 0.75088 0.61249 0.91763 0.95617 0.73787 0.13125 0.23842 0.22177 1.17437 0.81401 0.74738 0.56750 0.93207 0.91385 0.76894 0.13022 0.06888 0.25698 1.17437 0.81399 0.75126 0.55586 0.92071 0.93123 0.76216 0.11843 0.16389 0.24446 1.17439 0.81400 0.75426 0.55274 0.92158 0.93257 0.75530 0.08373 0.17921 0.24144 1.17438 0.81402 0.75305 0.54777 0.91185 0.93799 0.76272 0.06491 0.19424 0.24838 1.17441 0.81414 0.75484 0.53166 0.93093 0.91667 0.75659 0.06504 0.05215 0.24397 1.17442 0.81414 0.75539 0.53283 0.94079 0.90805 0.75302 0.14236 -0.02251 0.23847 0.51396 0.29205 0.51473 0.23248 0.50804 0.23126 0.51569 0.27237 0.51836 0.28105 0.51322 0.29750 0.51827 0.28183 0.51251 0.29867 0.49901 0.20044 0.51035 0.25346 0.50933 0.26878 0.50968 0.28947 0.51231 0.27757 0.50893 0.26520 0.50959 0.28590 0.50880 0.20839 0.51777 0.27246 0.51556 0.24761 0.51515 0.23882 0.51575 0.24460 0.51570 0.25362 0.51582 0.25463 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 O N N 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 -0.285210 -0.102073 -0.376983 -0.353057 -0.396575 -0.331196 -0.326325 -0.674166 -0.671739 0.286660 0.157689 0.365540 0.395304 -0.554716 -0.374200 -0.436372 -0.409222 -0.409314 -0.240418 -0.236953 0.193991 0.252789 0.260695 0.211944 0.200590 0.189279 0.199903 0.188813 0.300555 0.236186 0.221890 0.200858 0.210122 0.225868 0.204512 0.282809 0.209771 0.236831 0.246035 0.239659 0.230680 0.229547 0.00000 -2.72382124e-01 1.43058090e+00 -3.29703547e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6923 3.6362 -0.8380 3.7952 -100.1901 -113.1344 -123.5692 5.4200 -0.5082 -3.6671 12.1078 -0.8365 -11.2713 5.4200 -0.5082 -3.6671 -159.8044 -6.7423 -24.2396 -57.1438 3.8508 19.7727 -3.1201 -7.3120 -11.9417 -0.6121 -11976.5229 -1064.6632 -476.2841 48.9365 65.3441 5.0326 139.3269 82.3131 156.7709 -2208.2429 -2361.4556 -268.5313 -19.1384 6.2750 3.8809 0 -844.6150354 4.482E-9 1.147E-5 9.0018314,-0.6218808,-8.3799505,4.0296259,-0.3778082,-2.7264173 C01 [X(C17H22N2O1)] -0.2723821 1.4305809 -0.3297035 @ 0.000000305 -0.000002807 0.000000398 0.000003407 -0.000053197 -0.000014037 0.000002720 -0.000001903 -0.000033244 -0.000029716 0.000023864 -0.000016263 0.000022435 0.000002661 0.000003918 -0.000009699 -0.000009174 0.000005095 -0.000012247 0.000004962 -0.000006934 0.000012188 0.000005574 -0.000007525 0.000022718 0.000003896 -0.000016579 0.000003896 -0.000010983 -0.000010455 0.000006774 0.000005684 0.000017613 0.000008161 -0.000031877 0.000006461 -0.000019643 0.000035856 -0.000002863 -0.000005227 0.000005312 -0.000007845 -0.000018177 0.000022677 0.000008741 0.000012118 -0.000018712 0.000002731 -0.000000652 0.000008979 0.000000953 0.000004827 -0.000011616 0.000003522 -0.000005576 0.000004401 0.000002414 0.000002345 -0.000009686 0.000002838 -0.000004859 0.000017977 0.000012111 0.000018581 0.000000374 0.000000324 -0.000010993 0.000000881 0.000008431 0.000011057 -0.000015404 -0.000006685 0.000001529 0.000000173 -0.000004861 0.000007312 0.000003720 0.000009855 -0.000006630 0.000005395 0.000003851 -0.000001582 0.000007448 0.000008504 -0.000008667 0.000006111 0.000022434 0.000000864 -0.000007626 -0.000007571 -0.000003219 0.000003538 0.000002910 -0.000003574 0.000011481 0.000007132 -0.000000229 0.000004608 -0.000002402 -0.000003642 -0.000003031 -0.000000378 -0.000010325 -0.000004292 0.000002846 -0.000001292 -0.000000927 0.000004030 0.000011201 -0.000008686 -0.000005369 -0.000003394 0.000002818 0.000000831 0.000003396 -0.000001905 0.000001012 0.000000856 0.000002259 -0.000000407 0.000002051 -0.000002206 0.000002319 0.000000603 0.000003383 0.000002144 248.19469999999984 AuxInfo=1/0/N:8,9,6,7,20,19,18,17,16,15,5,4,14,13,12,10,11,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:42O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s6;s7;;s1s3s10;;s12;s10s12;s10;s13s15;s12;s13;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s9;s9;s9;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000039647 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:8,9,6,7,20,19,18,17,16,15,5,4,14,13,12,10,11,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:42O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s6;s7;;s1s3s10;;s12;s10s12;s10;s13s15;s12;s13;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s9;s9;s9;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17485.inp" -scrdir="/scratch/" chk=000039647-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000039647 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 16 14 14 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 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 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 (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| 0.000129 0.000039 0.079581 0.026715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.440556e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1414.8319957790 244 568 244 73 73 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 42 42 42 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 0 248.19469999999984 AuxInfo=1/0/N:8,9,6,7,20,19,18,17,16,15,5,4,14,13,12,10,11,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:42O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s6;s7;;s1s3s10;;s12;s10s12;s10;s13s15;s12;s13;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s9;s9;s9;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.453433 0.000000 2.320738 3.810754 0.000000 3.333133 1.479764 2.517229 0.000000 2.818356 2.496538 1.473998 1.551462 0.000000 4.914583 1.485819 4.882407 2.486837 3.692869 0.000000 5.712949 1.484461 4.578635 2.476997 3.317143 2.497685 0.000000 4.422599 2.516617 5.053695 3.139775 3.969644 1.541083 3.816963 0.000000 6.793016 2.527323 5.747492 3.802462 4.360437 3.180743 1.541231 4.303256 0.000000 2.435880 5.988750 2.464423 4.586796 3.846344 6.757493 6.905153 6.623447 8.147521 0.000000 1.274483 4.581379 1.385869 3.256293 2.491543 5.345523 5.605173 5.185265 6.784564 1.508673 0.000000 4.280559 8.367074 4.912457 6.980991 6.264242 8.988705 9.353279 8.647850 10.587911 2.468407 3.824259 0.000000 5.137126 8.777505 5.174027 7.332113 6.628141 9.532093 9.583205 9.406838 10.877507 2.865589 4.373342 1.449916 0.000000 2.856633 7.022766 3.701320 5.680507 4.959358 7.625588 8.075439 7.248368 9.271247 1.400347 2.487742 1.429789 2.482318 0.000000 3.729285 6.546778 2.949972 5.100898 4.413413 7.458656 7.213632 7.579155 8.521926 1.438062 2.593105 2.848085 2.461770 2.448455 0.000000 4.883045 7.930888 4.332949 6.476226 5.801540 8.810048 8.575247 8.895853 9.894934 2.460840 3.861957 2.480352 1.434146 2.832261 1.394352 0.000000 5.188446 9.495996 6.181996 8.160206 7.455652 10.001098 10.574425 9.492636 11.770519 3.787487 4.991300 1.435289 2.485447 2.505360 4.283151 3.787346 0.000000 6.534926 10.193580 6.584417 8.740178 8.046132 10.940214 10.967561 10.812794 12.274267 4.298777 5.805973 2.485810 1.433488 3.786564 3.782331 2.511160 2.842153 0.000000 6.544843 10.780343 7.366101 9.407941 8.703011 11.314905 11.803433 10.854366 13.031945 4.929356 6.251053 2.460966 2.850892 3.776968 5.123819 4.284602 1.396478 2.454638 0.000000 7.126598 11.096658 7.539618 9.666806 8.963968 11.744657 11.982766 11.459743 13.263977 5.136135 6.595940 2.851359 2.459193 4.280894 4.920901 3.782105 2.453430 1.397123 1.432447 0.000000 3.953341 2.162391 2.739996 1.115867 2.192718 3.132940 2.584346 4.053494 4.091344 4.683011 3.595601 7.076661 7.222119 5.897854 4.896606 6.220325 8.341900 8.579822 9.502957 9.609019 0.000000 2.764210 2.125641 2.750187 1.103641 2.156411 2.500328 3.365675 2.762058 4.636548 4.313300 2.995189 6.550157 7.042517 5.230115 5.020837 6.346827 7.631326 8.444521 8.905921 9.268346 1.783196 0.000000 2.567970 2.727724 2.109436 2.162705 1.103423 3.684249 3.787104 3.557746 4.568043 4.119672 2.666942 6.374457 6.948963 4.997537 4.960218 6.311633 7.426324 8.373369 8.738121 9.159306 3.087365 2.453012 0.000000 3.844456 2.740291 2.105153 2.195350 1.105075 4.148022 3.084815 4.632312 3.947690 4.549045 3.358099 6.960837 7.183519 5.733659 4.886648 6.239262 8.198699 8.564250 9.393408 9.556202 2.577681 3.081669 1.790540 0.000000 5.963584 2.106558 5.819306 3.406165 4.527084 1.105498 2.559979 2.165453 2.736470 7.808471 6.380126 10.068433 10.596294 8.698082 8.473013 9.836344 11.084779 12.007750 12.403965 12.829593 3.953931 3.580285 4.491268 4.787862 0.000000 5.114085 2.162119 5.133374 2.716094 4.163422 1.119636 2.965488 2.189557 3.895741 6.795576 5.502653 8.959717 9.443723 7.661206 7.413898 8.711145 9.977125 10.813971 11.246936 11.630190 3.051274 2.509528 4.336570 4.710605 1.782187 0.000000 5.631683 2.101417 4.091203 2.517403 2.976858 3.411033 1.107217 4.606146 2.162837 6.475446 5.288897 8.943419 9.046658 7.732917 6.620014 7.953768 10.228581 10.402023 11.404166 11.482831 2.395947 3.578428 3.658527 2.468820 3.631790 3.819374 0.000000 6.280397 2.164022 5.184069 2.957178 4.087909 2.724483 1.120606 4.229723 2.188657 7.367077 6.152267 9.784738 9.943576 8.555611 7.575805 8.894357 11.023678 11.295767 12.217065 12.341606 2.735272 3.691236 4.666187 3.961225 2.698736 2.787632 1.781705 0.000000 3.226639 4.434280 1.019501 3.174339 2.161534 5.631148 4.932282 5.963392 6.103437 2.609558 2.087389 4.961319 4.946753 3.955136 2.586310 3.910298 6.317079 6.291998 7.380442 7.369427 3.100871 3.574451 2.938094 2.345554 6.510952 5.842613 4.243246 5.489359 0.000000 3.421585 2.801800 4.387793 2.869696 3.548759 2.205393 4.256572 1.105100 4.992131 5.682189 4.292358 7.607389 8.419535 6.217097 6.720532 7.995477 8.415213 9.812374 9.776880 10.412531 3.814578 2.195839 3.100177 4.411315 3.101140 2.586843 4.854746 4.692226 5.357017 0.000000 4.687282 2.782979 5.251046 3.571778 4.048449 2.181905 3.983805 1.104063 4.145786 6.939613 5.454889 8.966486 9.767578 7.541198 7.940990 9.275289 9.785567 11.185722 11.168343 11.812211 4.590521 3.410098 3.421888 4.566506 2.494353 3.105429 4.723727 4.615120 6.150012 1.784306 0.000000 5.198927 3.469488 6.051681 4.110345 5.041293 2.189382 4.642453 1.106335 5.030150 7.440782 6.061072 9.332777 10.147861 7.961875 8.430499 9.706569 10.089870 11.527058 11.444511 12.109227 4.923454 3.606478 4.631027 5.727338 2.517475 2.499364 5.528434 4.881558 6.974499 1.787064 1.796907 0.000000 7.174752 2.839269 6.437702 4.278276 5.018400 2.944591 2.205748 3.991192 1.104768 8.754900 7.337894 11.154851 11.537859 9.800590 9.237541 10.621703 12.277450 12.949768 13.573314 13.884527 4.661447 4.920137 5.085460 4.784612 2.161268 3.664193 3.099832 2.570560 6.908438 4.864270 3.835094 4.516279 0.000000 6.586582 2.775843 5.559294 3.955231 4.134536 3.584069 2.182407 4.390199 1.104026 7.980202 6.596315 10.385757 10.731012 9.055114 8.427154 9.801752 11.532229 12.133198 12.807629 13.084326 4.430866 4.806208 4.162676 3.618937 3.262979 4.483656 2.508348 3.106300 5.926906 5.012956 3.981079 5.213943 1.785479 0.000000 7.706274 3.476114 6.437162 4.612344 5.133400 4.160723 2.189198 5.375052 1.106343 8.863983 7.574605 11.326786 11.505253 10.057099 9.094095 10.435695 12.561989 12.872950 13.784235 13.927959 4.692769 5.518531 5.465661 4.566975 3.657357 4.732556 2.497006 2.509925 6.650308 6.057418 5.246881 6.060520 1.783692 1.798005 0.000000 2.496766 6.922302 3.979168 5.696907 5.010900 7.377079 8.110582 6.790736 9.223525 2.146397 2.639383 2.199076 3.482888 1.095992 3.433902 3.927838 2.759307 4.679996 4.148947 4.940943 6.097488 5.128389 4.823898 5.876822 8.439979 7.471427 7.892353 8.639653 4.460036 5.727623 7.033644 7.435857 9.657142 8.963561 10.091616 0.000000 4.072266 6.065085 2.681461 4.648917 4.041262 7.088136 6.540696 7.423052 7.868423 2.207239 2.840403 3.943998 3.446495 3.444592 1.096713 2.149645 5.378877 4.658340 6.190170 5.888183 4.266763 4.761737 4.790379 4.352785 8.045022 7.029337 5.859321 6.850018 2.056844 6.677703 7.798957 8.317260 8.644937 7.836932 8.345549 4.340264 0.000000 5.848434 8.509699 5.005608 7.067143 6.440667 9.453544 9.001144 9.677823 10.335770 3.456311 4.753445 3.471621 2.185856 3.928613 2.163622 1.096486 4.666799 2.740384 4.925125 4.130718 6.666745 7.037069 7.065495 6.753883 10.446791 9.312045 8.300172 9.253211 4.414215 8.828534 10.078995 10.504562 11.116617 10.288637 10.779718 5.024065 2.473467 0.000000 5.011214 9.440569 6.364700 8.189371 7.504715 9.832669 10.620364 9.166357 11.751849 4.128083 5.079547 2.186264 3.475078 2.732575 4.918763 4.663035 1.096282 3.938431 2.169016 3.451741 8.502383 7.579984 7.324291 8.313610 10.903605 9.852756 10.367621 11.109242 6.656002 8.077888 9.417156 9.699033 12.182883 11.477950 12.608729 2.530154 6.000486 5.619820 0.000000 7.287823 10.654672 7.046565 9.191652 8.519906 11.471170 11.307883 11.470475 12.635074 4.938865 6.435866 3.476699 2.187012 4.665477 4.130989 2.742745 3.938787 1.096635 3.452188 2.168540 8.915138 8.981476 8.955683 8.945862 12.518813 11.312150 10.672259 11.586572 6.617035 10.508172 11.864395 12.213557 13.362386 12.530682 13.155926 5.633269 4.819408 2.514375 5.035064 0.000000 7.323846 11.653944 8.322964 10.313457 9.615450 12.119765 12.732075 11.562416 13.935653 5.906313 7.154749 3.455354 3.946194 4.667303 6.194809 5.379980 2.165403 3.439755 1.095393 2.190452 10.461452 9.759381 9.573803 10.334388 13.207603 12.057997 12.372931 13.158594 8.391649 10.471674 11.858357 12.098017 14.438974 13.689446 14.721438 4.858347 7.269106 6.002725 2.503398 4.348384 0.000000 8.221262 12.163693 8.591335 10.725290 10.027256 12.816917 13.022777 12.545264 14.314636 6.207831 7.678772 3.946865 3.453523 5.376462 5.899532 4.673178 3.438799 2.165693 2.190496 1.095588 10.630275 10.334489 10.241111 10.593089 13.902581 12.679814 12.500120 13.361128 8.374881 11.496341 12.906310 13.184215 14.949119 14.141078 14.957020 6.019120 6.815233 4.839433 4.348645 2.501524 2.511838 0.000000 C17H22N2O 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 0 248.19469999999984 AuxInfo=1/0/N:8,9,6,7,20,19,18,17,16,15,5,4,14,13,12,10,11,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:42O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s6;s7;;s1s3s10;;s12;s10s12;s10;s13s15;s12;s13;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s9;s9;s9;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0859641 0.1054482 0.0986782 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= 13530 NPrTT= 68382 LenC2= 10906 LenP2D= 34133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.71D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 228 228 228 228 228 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -844.231150025153 -844.346624666710 -0.115474641557 -844.397318141202 -0.050693474492 -843.926935230824 0.470382910379 -844.579717797001 -0.652782566178 -844.611556331299 -0.031838534298 -844.614999646534 -0.003443315235 -844.615067197109 -0.000067550574 -844.615094479957 -0.000027282848 -844.615098778345 -0.000004298388 -844.615029172894 0.000069605450 -844.615032738942 -0.000003566048 -844.615030470686 0.000002268256 -844.615033267440 -0.000002796753 -844.615033363406 -0.000000095966 -844.615033365015 -0.000000001609 -844.615033365057 -0.000000000042 -844.615033365156 -0.000000000099 -844.615033365 18 8.402378047918e+02 -4.793895800483e+03 1.694210966547e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200578 IEndB= 200578 NGot= 402653184 MDV= 402529027 LenX= 402529027 LenY= 402469050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 7.08D+02 1.51D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.86D+02 3.32D+00. 126 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 5.85D-01 8.08D-02. 126 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 1.97D-04 1.54D-03. 69 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 4.01D-08 2.25D-05. 7 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 5.03D-12 2.25D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.87D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 582 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.786 16.158 198.018 9.649 -11.215 116.320 552.309 36.906 420.015 22.181 -36.487 189.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3933.700S Sun May 7 21:06:09 2017 -18.72499 -14.02462 -13.97898 -9.99633 -9.92550 -9.92456 -9.92296 -9.92293 -9.92013 -9.91673 -9.91604 -9.91455 -9.91324 -9.91320 -9.91212 -9.91186 -9.91061 -9.91049 -9.87948 -9.86970 -0.93800 -0.84107 -0.82530 -0.80168 -0.75531 -0.70919 -0.69303 -0.68046 -0.67395 -0.66022 -0.63416 -0.58897 -0.56753 -0.55900 -0.55359 -0.54326 -0.52881 -0.49904 -0.48975 -0.46733 -0.45819 -0.43055 -0.42732 -0.41269 -0.40722 -0.40428 -0.39339 -0.38445 -0.37942 -0.37654 -0.37155 -0.36855 -0.35870 -0.35332 -0.35099 -0.33593 -0.32993 -0.32850 -0.32216 -0.31036 -0.30821 -0.30414 -0.29869 -0.29585 -0.29164 -0.28508 -0.28117 -0.26188 -0.22932 -0.21335 -0.20378 -0.19678 -0.15246 -0.08288 -0.06216 -0.01959 -0.00146 0.04882 0.06110 0.08474 0.09344 0.09481 0.10180 0.10667 0.10695 0.11647 0.11922 0.12303 0.12646 0.12826 0.13262 0.13401 0.14688 0.14939 0.15735 0.16068 0.16696 0.17391 0.17802 0.18072 0.18564 0.18828 0.19055 0.19674 0.20004 0.20792 0.21064 0.21331 0.21700 0.22304 0.22762 0.23075 0.23314 0.25017 0.25629 0.25789 0.26654 0.27181 0.27784 0.28296 0.28894 0.29471 0.30193 0.31097 0.31392 0.31525 0.32317 0.33040 0.33968 0.34540 0.34682 0.35367 0.35634 0.35921 0.36714 0.36802 0.37400 0.38063 0.38453 0.38797 0.39509 0.40168 0.40469 0.41084 0.41352 0.41756 0.42284 0.42828 0.43481 0.44130 0.44857 0.45946 0.46428 0.46821 0.47421 0.48322 0.48753 0.50123 0.50859 0.52675 0.53998 0.55824 0.56932 0.58045 0.58889 0.60316 0.62598 0.62988 0.63744 0.67588 0.69796 0.71870 0.73000 0.75204 0.75863 0.77152 0.78469 0.80669 0.81016 0.83866 0.86846 0.87001 0.87843 0.88956 0.90354 0.92306 0.92833 0.93154 0.95323 0.95903 0.97050 0.97479 0.99417 0.99657 0.99966 1.01816 1.04798 1.05825 1.06856 1.07592 1.08400 1.09761 1.10408 1.10889 1.12497 1.12805 1.14378 1.15201 1.17191 1.19581 1.20218 1.21502 1.23577 1.27633 1.28627 1.29500 1.35258 1.36416 1.37434 1.42693 1.45911 1.50426 1.53216 1.71944 22.26351 22.45722 22.50409 22.51951 22.54253 22.56222 22.56302 22.57511 22.62502 22.63329 22.65300 22.65471 22.67843 22.68843 22.74864 22.75914 22.79055 31.50161 31.54819 41.57709 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 O N N 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 -0.285208 -0.102017 -0.376991 -0.353115 -0.396519 -0.331250 -0.326334 -0.674163 -0.671793 0.286743 0.157627 0.365512 0.395311 -0.554782 -0.374102 -0.436437 -0.409256 -0.409328 -0.240356 -0.236961 0.193990 0.252802 0.260680 0.211941 0.200596 0.189282 0.199916 0.188818 0.300555 0.236186 0.221886 0.200868 0.210147 0.225882 0.204517 0.282836 0.209736 0.236858 0.246057 0.239672 0.230649 0.229548 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C C C C C C C C C C C -0.285208 -0.102017 -0.076435 0.093677 0.076101 0.058628 0.062399 -0.015224 -0.031247 0.286743 0.157627 0.365512 0.395311 -0.271946 -0.164366 -0.199580 -0.163199 -0.169657 -0.009707 -0.007413 0.00000 2.68822783e-01 -1.45200789e+00 2.21414664e-01 3.36786041e+02 1.61575463e+01 1.98018393e+02 9.64878917e+00 -1.12154761e+01 1.16320485e+02 -3.3893 -0.0010 0.0005 0.0007 2.5323 4.8755 10.5909 24.9655 28.6479 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0841 24.5010 28.0578 34.1502 60.6486 70.0824 90.5937 94.7408 135.0248 150.5307 182.1486 195.2110 219.6050 241.2701 268.5203 281.0420 288.7842 306.5714 344.0038 385.6181 397.4704 403.7718 448.5646 465.1510 483.0403 506.1540 510.1379 518.0109 530.3333 587.6157 629.7408 634.2559 719.0809 733.8873 748.6802 759.6377 769.0917 790.5700 793.0406 796.1613 810.6242 825.1389 866.1816 881.7132 917.0095 938.2854 946.3889 960.6158 978.0382 987.1543 995.3152 1011.7501 1023.3584 1044.7282 1070.8061 1076.7882 1078.8452 1086.1400 1117.8557 1122.5359 1144.3834 1165.3545 1174.0915 1180.4860 1211.4347 1217.1879 1237.9643 1253.8806 1273.9409 1282.1260 1290.5215 1291.4506 1298.3720 1325.9179 1349.7097 1360.0710 1365.9268 1375.5594 1387.1100 1391.9971 1409.9405 1423.6381 1432.8057 1441.4287 1458.5256 1461.5432 1463.5974 1469.7052 1479.0526 1486.6485 1487.6735 1489.4487 1492.6548 1512.0245 1570.1486 1592.8239 1604.0467 1640.8440 2846.3764 2859.1750 2897.6110 2981.4386 2982.6116 3009.8564 3016.7473 3030.8211 3056.5846 3074.8033 3076.1313 3088.5582 3089.3012 3091.0911 3113.6375 3122.1173 3129.7239 3139.2841 3144.3749 3145.3154 3163.8580 3568.3369 3.5944 5.0216 4.1131 3.9274 3.4831 2.8309 4.1886 2.2645 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