Gaussian 09 GINC-KIMIK2062 CBGUSER 000106806 EM64L-G09RevD.01 3-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 172.13849999999996 0 1 AuxInfo=1/0/N:10,14,7,8,11,12,9,6,4,5,13,3,2,1/E:(3,4)/CRV:5.3,7.3,8.3,10.3/rA:36OCCCC3C3CCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s2;s3;s5;s9;s11;s1s12;s13;s3;s4;s4;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s12;s12;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29700.inp" -scrdir="/scratch/" chk=000106806.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 000106806 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 16 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 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 13 36 3 5 7 8 4 9 15 6 16 17 6 10 18 19 20 21 22 23 24 11 25 26 27 28 12 29 13 30 31 14 32 33 34 35 1.4265 0.9723 1.5624 1.5192 1.5349 1.5397 1.5367 1.4957 1.1027 1.4922 1.0949 1.0956 1.3404 1.4895 1.0809 1.096 1.0961 1.0958 1.0964 1.0956 1.0962 1.3409 1.0873 1.0951 1.0939 1.0942 1.5039 1.0873 1.5318 1.0976 1.0963 1.5235 1.0962 1.0955 1.0953 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 3 3 3 5 5 7 2 2 2 4 4 9 3 3 3 6 6 16 2 2 6 4 4 5 2 2 2 19 19 20 2 2 2 22 22 23 3 3 11 5 5 5 26 26 27 9 9 12 11 11 11 13 13 30 1 1 1 12 12 14 13 13 13 33 33 34 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 36 5 7 8 7 8 8 4 9 15 9 15 15 6 16 17 16 17 17 6 10 10 5 18 18 19 20 21 20 21 21 22 23 24 23 24 24 11 25 25 26 27 28 27 28 28 12 29 29 13 30 31 30 31 31 12 14 32 14 32 32 33 34 35 34 35 35 107.539 100.5168 110.3983 113.5884 113.0981 109.4596 109.5903 105.0844 116.6161 107.5556 112.804 106.0935 108.0991 102.1414 110.9248 113.2299 111.3228 110.3307 108.8032 111.5668 122.9286 125.4586 112.0842 123.2602 124.6368 111.3862 111.5871 110.9806 107.445 107.5198 107.724 111.1653 111.4031 111.9311 106.8804 107.3155 107.9017 123.8223 117.4436 118.7239 111.4969 110.749 110.6458 107.6226 107.5976 108.5976 123.8705 119.5158 116.613 111.661 109.7246 108.7006 109.5493 109.8256 107.2753 108.8136 108.5161 108.0272 111.0922 110.3478 109.9639 111.0478 110.4348 111.2717 106.6396 108.8013 108.4968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 5 5 5 7 7 7 8 8 8 3 3 7 7 8 8 3 3 3 5 5 5 8 8 8 3 3 3 5 5 5 7 7 7 2 2 2 9 9 9 15 15 15 2 2 4 4 15 15 3 3 16 16 17 17 2 2 10 10 2 2 2 6 6 6 3 3 25 25 9 9 9 29 29 29 11 11 11 30 30 30 31 31 31 1 1 1 12 12 12 32 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 14 32 4 9 15 4 9 15 4 9 15 6 10 6 10 6 10 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 6 16 17 6 16 17 6 16 17 11 25 11 25 11 25 5 18 5 18 5 18 4 18 4 18 26 27 28 26 27 28 12 29 12 29 13 30 31 13 30 31 1 14 32 1 14 32 1 14 32 33 34 35 33 34 35 33 34 35 178.9465 -60.0536 59.1326 27.7892 153.5256 -84.941 147.4417 -86.8219 34.7115 -89.005 36.7314 158.2648 -18.2186 164.1273 -135.901 46.4449 101.5996 -76.0544 -179.1529 -59.0739 61.0831 -67.4185 52.6606 172.8175 55.008 175.0871 -64.756 173.2735 -67.6353 53.2768 61.8345 -179.0743 -58.1622 -62.7336 56.3576 177.2697 -27.7044 -146.42 90.9211 -155.7773 85.507 -37.1518 86.0552 -32.6605 -155.3194 120.8841 -60.2899 -117.3492 61.4768 -0.3628 178.4631 17.2908 -164.2227 135.7242 -45.7894 -103.3705 75.116 0.8723 -177.5895 178.4548 -0.0069 175.9314 56.1194 -64.3573 -1.3899 -121.2019 118.3214 179.7673 0.0837 0.9554 -178.7281 122.2559 0.5957 -116.4317 -58.0521 -179.7123 63.2602 -58.6364 -178.0425 59.7258 63.1251 -56.281 -178.5128 -179.294 61.3 -60.9318 -58.1813 59.9054 -179.5398 61.4024 179.4891 -59.9561 -176.1434 -58.0566 62.4982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7566 LenP2D= 24972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.64D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00220 0.00273 0.00304 0.00360 0.00453 0.00541 0.00896 0.01069 0.01197 0.01317 0.01587 0.01659 0.01750 0.02768 0.03404 0.03715 0.04154 0.04436 0.04512 0.05011 0.05142 0.05359 0.05405 0.05411 0.05497 0.05521 0.05530 0.05590 0.05601 0.05673 0.06117 0.07186 0.07256 0.07523 0.07653 0.08116 0.08721 0.09303 0.10856 0.13067 0.14240 0.15701 0.15935 0.15982 0.15989 0.15997 0.15998 0.16000 0.16000 0.16000 0.16003 0.16011 0.16031 0.16049 0.16073 0.16217 0.16483 0.17176 0.17784 0.19418 0.21502 0.21598 0.22074 0.22299 0.24617 0.25790 0.27862 0.28254 0.29054 0.29130 0.29651 0.30366 0.32119 0.32401 0.32714 0.33391 0.33659 0.33983 0.34093 0.34097 0.34114 0.34125 0.34146 0.34150 0.34165 0.34197 0.34225 0.34241 0.34260 0.34315 0.34333 0.34365 0.34393 0.34836 0.35128 0.35434 0.36112 0.42280 0.52905 0.54160 0.58114 RFO step: Lambda=-1.99517379D-08. 1 2 3 0.00154530 0.00000145 0.00000000 0.00000091 0.00000010 0.00000010 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 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 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 2.79740 1.87304 3.00293 2.91778 2.92348 2.94355 2.95259 2.84899 2.09724 2.87441 2.09040 2.10014 2.57212 2.85100 2.07152 2.09113 2.09081 2.09091 2.09089 2.08906 2.08942 2.56563 2.08157 2.08654 2.09417 2.09285 2.85895 2.08441 2.92002 2.09119 2.09698 2.91023 2.10491 2.08830 2.09246 2.09007 1.89795 1.77155 1.92953 1.96148 1.98813 1.90824 1.90334 1.82509 2.00672 1.84614 2.01006 1.86868 1.89586 1.79300 1.94949 1.94441 1.98187 1.93924 1.85807 1.93959 2.13002 2.21191 1.95845 2.14784 2.17610 1.94588 1.94272 1.91559 1.88664 1.88104 1.88999 1.92845 1.93094 1.94574 1.88264 1.88013 1.89393 2.18140 2.03341 2.06771 1.94583 1.94439 1.94408 1.88239 1.88401 1.85940 2.18246 2.07331 2.02716 1.97267 1.92633 1.92399 1.88427 1.87640 1.87688 1.84565 1.93482 1.90883 1.96416 1.90085 1.90807 1.92475 1.94312 1.93680 1.88661 1.89317 1.87756 -3.11229 -0.97862 1.12653 0.46573 2.68731 -1.50413 2.58110 -1.48051 0.61124 -1.57094 0.65063 2.74239 -0.31115 2.88853 -2.38504 0.81463 1.76402 -1.31950 3.11937 -1.05561 1.03646 -1.18237 0.92583 3.01790 0.95445 3.06265 -1.12846 3.03497 -1.16449 0.94480 1.08188 -3.11758 -1.00830 -1.10229 0.98144 3.09072 -0.45823 -2.58858 1.61913 -2.67775 1.47508 -0.60039 1.49551 -0.63485 -2.71032 1.88992 -1.21183 -2.26917 0.91227 -0.17412 3.00732 0.28413 -2.89854 2.39240 -0.79027 -1.79684 1.30368 0.02176 -3.07797 3.10192 0.00218 3.09095 0.98706 -1.08649 0.01697 -2.08692 2.12272 -3.08744 0.02936 0.01358 3.13039 2.00415 -0.10790 -2.17874 -1.11324 3.05789 0.98706 -1.17571 2.99270 0.87401 0.96002 -1.15475 3.00975 2.98021 0.86544 -1.25325 -1.03057 1.06357 -3.12884 1.03243 3.12658 -1.06583 -3.13618 -1.04204 1.04874 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 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0.00006 0.00000 0.00004 -0.00006 0.00006 0.00002 -0.00005 -0.00002 -0.00009 0.00011 -0.00001 0.00000 0.00001 0.00004 0.00002 -0.00008 -0.00001 0.00004 -0.00001 -0.00006 0.00001 -0.00006 0.00003 0.00002 0.00007 0.00002 0.00008 -0.00010 0.00007 0.00003 -0.00007 0.00001 -0.00001 -0.00003 -0.00010 -0.00001 0.00010 -0.00014 0.00006 0.00013 -0.00022 0.00015 0.00004 -0.00004 -0.00009 -0.00008 0.00002 0.00008 0.00011 -0.00005 0.00003 0.00003 0.00003 -0.00003 -0.00002 0.00024 0.00019 0.00022 0.00017 0.00023 0.00023 0.00040 0.00046 0.00045 0.00036 0.00041 0.00041 -0.00006 -0.00017 -0.00016 -0.00027 -0.00019 -0.00030 -0.00017 -0.00014 -0.00019 -0.00005 -0.00003 -0.00008 -0.00009 -0.00007 -0.00012 -0.00051 -0.00051 -0.00046 -0.00039 -0.00039 -0.00034 -0.00054 -0.00054 -0.00049 -0.00023 -0.00032 -0.00024 -0.00019 -0.00028 -0.00020 -0.00035 -0.00044 -0.00036 0.00109 0.00113 0.00103 0.00107 0.00117 0.00121 0.00023 0.00007 0.00031 0.00015 0.00029 0.00014 -0.00011 0.00006 0.00000 0.00017 -0.00068 -0.00076 -0.00070 -0.00081 -0.00088 -0.00082 0.00055 0.00000 0.00051 -0.00004 -0.00344 -0.00310 -0.00326 -0.00290 -0.00256 -0.00272 -0.00064 -0.00051 -0.00072 -0.00081 -0.00069 -0.00089 -0.00081 -0.00068 -0.00089 0.00006 0.00010 0.00011 -0.00003 0.00000 0.00002 0.00015 0.00018 0.00020 2.79755 1.87305 3.00298 2.91776 2.92342 2.94367 2.95260 2.84886 2.09726 2.87434 2.09039 2.10018 2.57212 2.85096 2.07151 2.09112 2.09081 2.09091 2.09089 2.08905 2.08941 2.56565 2.08154 2.08654 2.09417 2.09286 2.85891 2.08441 2.92015 2.09119 2.09694 2.91015 2.10486 2.08830 2.09245 2.09007 1.89795 1.77154 1.92954 1.96142 1.98832 1.90811 1.90333 1.82500 2.00668 1.84606 2.01018 1.86870 1.89592 1.79300 1.94953 1.94434 1.98193 1.93926 1.85802 1.93957 2.12993 2.21202 1.95844 2.14784 2.17610 1.94593 1.94274 1.91551 1.88663 1.88108 1.88998 1.92839 1.93095 1.94568 1.88267 1.88015 1.89400 2.18142 2.03349 2.06761 1.94590 1.94442 1.94401 1.88239 1.88399 1.85938 2.18237 2.07330 2.02726 1.97253 1.92638 1.92412 1.88405 1.87655 1.87692 1.84561 1.93473 1.90875 1.96418 1.90093 1.90817 1.92471 1.94316 1.93683 1.88664 1.89314 1.87754 -3.11204 -0.97843 1.12675 0.46590 2.68754 -1.50390 2.58150 -1.48005 0.61170 -1.57059 0.65105 2.74280 -0.31120 2.88836 -2.38520 0.81436 1.76383 -1.31980 3.11920 -1.05575 1.03626 -1.18243 0.92580 3.01782 0.95436 3.06259 -1.12858 3.03445 -1.16500 0.94434 1.08148 -3.11797 -1.00864 -1.10283 0.98090 3.09024 -0.45847 -2.58891 1.61889 -2.67794 1.47480 -0.60059 1.49515 -0.63529 -2.71068 1.89101 -1.21070 -2.26814 0.91334 -0.17295 3.00853 0.28436 -2.89847 2.39270 -0.79012 -1.79654 1.30382 0.02165 -3.07792 3.10192 0.00235 3.09027 0.98631 -1.08719 0.01616 -2.08780 2.12189 -3.08689 0.02936 0.01410 3.13035 2.00071 -0.11100 -2.18200 -1.11614 3.05533 0.98433 -1.17635 2.99219 0.87329 0.95921 -1.15544 3.00885 2.97940 0.86476 -1.25413 -1.03051 1.06367 -3.12872 1.03240 3.12658 -1.06582 -3.13603 -1.04185 1.04894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000006 0.007748 0.001546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.670085e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 13 36 3 5 7 8 4 9 15 6 16 17 6 10 18 19 20 21 22 23 24 11 25 26 27 28 12 29 13 30 31 14 32 33 34 35 1.4803 0.9912 1.5891 1.544 1.547 1.5577 1.5624 1.5076 1.1098 1.5211 1.1062 1.1113 1.3611 1.5087 1.0962 1.1066 1.1064 1.1065 1.1065 1.1055 1.1057 1.3577 1.1015 1.1042 1.1082 1.1075 1.5129 1.103 1.5452 1.1066 1.1097 1.54 1.1139 1.1051 1.1073 1.106 -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 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 13 3 3 3 5 5 7 2 2 2 4 4 9 3 3 3 6 6 16 2 2 6 4 4 5 2 2 2 19 19 20 2 2 2 22 22 23 3 3 11 5 5 5 26 26 27 9 9 12 11 11 11 13 13 30 1 1 1 12 12 14 13 13 13 33 33 34 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 36 5 7 8 7 8 8 4 9 15 9 15 15 6 16 17 16 17 17 6 10 10 5 18 18 19 20 21 20 21 21 22 23 24 23 24 24 11 25 25 26 27 28 27 28 28 12 29 29 13 30 31 30 31 31 12 14 32 14 32 32 33 34 35 34 35 35 108.7445 101.5022 110.5537 112.3847 113.9115 109.3343 109.0533 104.5697 114.9765 105.7759 115.1681 107.0676 108.6249 102.7314 111.6978 111.4064 113.5529 111.1102 106.4595 111.1304 122.041 126.7332 112.2109 123.0624 124.6811 111.4909 111.3095 109.755 108.0966 107.7758 108.2885 110.4921 110.6347 111.4826 107.8676 107.7236 108.5142 124.9851 116.5058 118.4712 111.4879 111.4053 111.3876 107.8527 107.9456 106.536 125.046 118.7921 116.1478 113.0257 110.3703 110.2367 107.9606 107.5098 107.5373 105.7482 110.8573 109.3677 112.5379 108.9109 109.3242 110.2803 111.3327 110.9705 108.0949 108.4708 107.576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 36 5 5 5 7 7 7 8 8 8 3 3 7 7 8 8 3 3 3 5 5 5 8 8 8 3 3 3 5 5 5 7 7 7 2 2 2 9 9 9 15 15 15 2 2 4 4 15 15 3 3 16 16 17 17 2 2 10 10 2 2 2 6 6 6 3 3 25 25 9 9 9 29 29 29 11 11 11 30 30 30 31 31 31 1 1 1 12 12 12 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 12 14 32 4 9 15 4 9 15 4 9 15 6 10 6 10 6 10 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 6 16 17 6 16 17 6 16 17 11 25 11 25 11 25 5 18 5 18 5 18 4 18 4 18 26 27 28 26 27 28 12 29 12 29 13 30 31 13 30 31 1 14 32 1 14 32 1 14 32 33 34 35 33 34 35 33 34 -178.3209 -56.071 64.5457 26.6844 153.9714 -86.1801 147.8861 -84.8269 35.0216 -90.0084 37.2786 157.1271 -17.8273 165.5004 -136.6527 46.675 101.0708 -75.6015 178.7268 -60.482 59.3847 -67.7449 53.0463 172.913 54.686 175.4772 -64.6561 173.8909 -66.7204 54.1328 61.987 -178.6243 -57.7711 -63.1565 56.2322 177.0855 -26.2547 -148.3149 92.7691 -153.4238 84.516 -34.4 85.6862 -36.374 -155.29 108.2843 -69.4326 -130.0141 52.269 -9.9765 172.3066 16.2794 -166.0738 137.0742 -45.279 -102.9512 74.6955 1.2467 -176.3549 177.7268 0.1252 177.0986 56.5546 -62.2511 0.9723 -119.5716 121.6227 -176.8974 1.6825 0.7783 179.3582 114.8295 -6.1823 -124.8324 -63.784 175.2041 56.5541 -67.3635 171.4691 50.0773 55.0051 -66.1623 172.4458 170.7535 49.5861 -71.8057 -59.0476 60.9383 -179.2691 59.1539 179.1398 -61.0677 -179.6901 -59.7042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:10,14,7,8,11,12,9,6,4,5,13,3,2,1/E:(3,4)/CRV:5.3,7.3,8.3,10.3/rA:36OCCCC3C3CCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s2;s3;s5;s9;s11;s1s12;s13;s3;s4;s4;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s12;s12;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.091234 0.000000 4.695004 1.562431 0.000000 6.053312 2.460106 1.536651 0.000000 6.579264 1.519193 2.369732 2.350997 0.000000 6.998181 2.366770 2.356364 1.492184 1.340383 0.000000 4.811509 1.534870 2.543368 3.755743 2.548197 3.592774 0.000000 5.049892 1.539654 2.595572 3.281461 2.497387 3.280817 2.512183 0.000000 3.578382 2.602392 1.495745 2.525907 3.727517 3.688354 3.362089 2.978179 0.000000 7.651598 2.643212 3.801400 3.792815 1.489474 2.516251 3.116822 3.297177 5.128356 0.000000 2.880852 3.666805 2.503585 3.570686 4.838264 4.789420 4.008661 4.155508 1.340880 6.206432 0.000000 2.406390 4.957123 3.908474 4.851625 6.204825 6.147150 5.264301 5.117932 2.511443 7.563727 1.503889 0.000000 1.426460 5.644074 4.854077 6.042924 7.030273 7.197345 5.557137 5.780764 3.590478 8.259674 2.511757 1.531849 0.000000 2.395037 7.014423 6.234160 7.320644 8.412087 8.540111 6.986728 6.956780 4.861990 9.651082 3.858705 2.519402 1.523515 0.000000 4.824426 2.167152 1.102716 2.125258 2.788993 2.772559 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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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13230 0.85951 0.94318 0.90564 1.19970 0.96719 1.29679 0.43490 0.19192 0.49899 1.17435 0.81389 0.72581 0.53660 0.85814 0.86989 0.85912 0.00829 -0.01452 -0.04979 1.17430 0.81398 0.72647 0.59738 0.88197 0.84885 0.90950 0.08054 0.05206 0.14926 1.17424 0.81415 0.72820 0.61414 0.86783 0.90447 0.92237 0.06968 0.16462 0.25198 1.17443 0.81393 0.75806 0.33600 0.88776 0.92932 0.75991 -0.18455 -0.11762 0.19466 1.17438 0.81405 0.74801 0.52903 0.90628 0.93094 0.78214 0.19293 0.10514 0.25850 1.17422 0.81423 0.72523 0.70786 0.92953 0.89570 0.89836 0.25322 0.18606 0.20657 1.17422 0.81422 0.72467 0.71363 0.92842 0.91826 0.87516 0.24700 0.24977 0.15619 1.17442 0.81396 0.75960 0.45114 0.92236 0.75925 0.92466 0.02883 0.23464 0.11218 1.17414 0.81429 0.72388 0.71982 0.90375 0.92674 0.92725 0.19109 0.24494 0.23291 1.17442 0.81403 0.75483 0.48636 0.91145 0.76560 0.92100 0.03266 0.24314 0.12040 1.17424 0.81414 0.72877 0.63555 0.88365 0.89348 0.91855 0.09849 0.15428 0.17942 1.17441 0.81417 0.74783 0.50223 0.86733 0.76476 0.92958 0.05056 0.02422 0.15150 1.17423 0.81426 0.72930 0.67027 0.88632 0.92172 0.92118 0.14690 0.24179 0.21663 0.52066 0.24947 0.51843 0.26202 0.51766 0.25521 0.52270 0.23420 0.51623 0.27202 0.51559 0.26853 0.51292 0.24147 0.51567 0.27135 0.51423 0.23973 0.51592 0.25872 0.52334 0.22910 0.51429 0.25541 0.51439 0.25989 0.51384 0.25272 0.52295 0.25164 0.51496 0.26979 0.51479 0.28378 0.52588 0.28500 0.51160 0.25153 0.51626 0.27915 0.51358 0.27377 0.50115 0.16125 -1.8581 0.1480 -0.7871 2.0233 -74.3148 -85.7427 -86.4274 -1.1167 3.8528 -1.4665 7.8468 -3.5810 -4.2658 -1.1167 3.8528 -1.4665 -48.3664 -0.7873 -3.1588 -6.6396 13.6888 -16.0102 -3.8370 -4.8014 -4.3019 6.7377 -4414.4617 -770.7248 -336.9444 -127.8958 64.3057 -74.1872 3.5158 1.5466 -0.6680 -831.9134 -850.2366 -190.3092 -20.9597 19.8632 -4.1842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:10,14,7,8,11,12,9,6,4,5,13,3,2,1/E:(3,4)/CRV:5.3,7.3,8.3,10.3/rA:36OCCCC3C3CCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s2;s3;s5;s9;s11;s1s12;s13;s3;s4;s4;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s12;s12;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.919303 0.000000 4.726902 1.589082 0.000000 6.073181 2.493105 1.562443 0.000000 6.451824 1.544025 2.426460 2.394061 0.000000 6.953064 2.398298 2.408819 1.521074 1.361107 0.000000 4.733303 1.547039 2.577733 3.804307 2.591085 3.648059 0.000000 4.559174 1.557661 2.614719 3.315733 2.530386 3.315630 2.528430 0.000000 3.565021 2.611758 1.507621 2.591849 3.780453 3.758967 3.357877 2.958999 0.000000 7.453207 2.670542 3.872814 3.860607 1.508682 2.566137 3.159641 3.322853 5.182152 0.000000 2.981064 3.614106 2.542317 3.737032 4.883650 4.922093 3.875984 4.040365 1.357673 6.226598 0.000000 2.412602 4.910612 3.958339 5.032799 6.252123 6.290437 5.125839 4.990639 2.547762 7.572606 1.512894 0.000000 1.480318 5.478122 4.878749 6.177249 6.958924 7.257835 5.314128 5.440617 3.602424 8.111956 2.550547 1.545207 0.000000 2.487243 6.966937 6.326087 7.528418 8.443288 8.687378 6.835255 6.796887 4.958527 9.608598 3.913694 2.565847 1.540027 0.000000 5.053121 2.171591 1.109810 2.165819 2.837045 2.834348 2.574723 3.495700 2.138533 4.150829 2.647886 4.160134 4.997872 6.471263 0.000000 6.631260 3.425561 2.223258 1.106190 3.259765 2.209534 4.541242 4.381151 3.078262 4.660234 3.962548 5.239295 6.498869 7.794500 2.388071 0.000000 6.089793 3.032529 2.223476 1.111348 3.030146 2.183216 4.487867 3.343106 2.722243 4.427423 3.970441 5.034211 6.258019 7.495352 3.074421 1.776345 0.000000 8.035001 3.455011 3.457334 2.309682 2.179963 1.096200 4.633453 4.272716 4.772729 2.903529 5.928749 7.285287 8.313719 9.724904 3.782485 2.668457 2.786276 0.000000 5.259739 2.207300 3.555166 4.628195 2.932428 4.200269 1.106576 2.744350 4.314098 2.976613 4.870857 6.016076 6.043425 7.519402 3.645198 5.448932 5.236607 5.088311 0.000000 5.429343 2.204886 2.837295 3.948982 2.817066 3.720392 1.106407 3.506543 3.815771 3.317581 4.180946 5.537891 5.778562 7.310600 2.400619 4.468619 4.830808 4.604464 1.791437 0.000000 3.738287 2.185115 2.804501 4.268605 3.532773 4.448017 1.106463 2.800379 3.075562 4.228374 3.275286 4.347921 4.326070 5.828970 2.790988 4.951417 4.848409 5.496241 1.787838 1.793519 0.000000 5.224861 2.203916 3.572808 4.177763 2.794883 3.822816 2.801145 1.106451 4.042535 3.052551 5.057385 5.975304 6.257727 7.591643 4.340075 5.260008 4.237221 4.652689 2.560692 3.796225 3.215165 0.000000 3.523089 2.205011 2.922751 3.923475 3.500094 4.227988 2.745994 1.105482 2.733782 4.324743 3.564799 4.271689 4.531048 5.829885 3.743448 4.903977 3.893973 5.241791 3.020721 3.793536 2.561993 1.787988 0.000000 5.059900 2.215914 2.835367 3.059137 2.775241 3.165759 3.505853 1.105675 3.084096 3.677482 4.331489 5.195355 5.863741 7.127885 3.880727 4.141532 2.745371 4.000192 3.788899 4.380288 3.798007 1.786507 1.794678 0.000000 3.602872 3.029676 2.229022 2.891460 4.119198 4.046407 4.003218 2.832030 1.101518 5.483831 2.117186 2.764823 3.840361 5.022830 3.110006 3.507200 2.582825 5.001027 4.809087 4.642087 3.743033 3.919248 2.537481 2.644092 0.000000 8.464111 3.594424 4.572407 4.211390 2.171557 2.727998 4.198743 4.236403 5.948870 1.104151 7.043915 8.419977 9.067420 10.560696 4.818597 4.881019 4.743225 2.621094 4.060441 4.220492 5.277042 3.985772 5.291036 4.385765 6.217548 0.000000 7.384487 2.958775 4.366502 4.452466 2.173608 3.286770 3.433815 3.076636 5.480958 1.108190 6.562518 7.787980 8.222084 9.672049 4.822331 5.383696 4.814148 3.663364 2.990983 3.873401 4.398231 2.474205 4.062883 3.427330 5.614459 1.788150 0.000000 7.545977 2.996966 4.220806 4.479022 2.172852 3.296573 2.924889 3.854173 5.537365 1.107488 6.404434 7.778967 8.175877 9.698102 4.250235 5.179350 5.200664 3.682071 2.595462 2.844113 4.017985 3.544018 4.708275 4.440272 5.999988 1.788638 1.775737 0.000000 3.522070 3.817144 2.766590 4.030668 5.006818 5.090057 3.756171 4.573170 2.121904 6.280046 1.103025 2.230766 2.921693 4.296774 2.407698 4.101008 4.520421 6.071874 4.799059 3.786218 3.161503 5.513763 4.192514 5.015689 3.093788 7.089226 6.742212 6.288844 0.000000 2.579475 5.074304 4.188413 5.070205 6.372884 6.353733 5.531135 4.861857 2.681238 7.703640 2.163088 1.106608 2.160280 2.838181 4.645020 5.370784 4.830509 7.316921 6.352541 6.090263 4.828084 5.850025 4.121076 4.872967 2.434600 8.521941 7.814882 8.047334 3.128587 0.000000 3.365771 5.754536 4.609941 5.536612 7.000984 6.890924 5.972314 5.978289 3.287003 8.375447 2.163706 1.109674 2.156577 2.699839 4.658223 5.531084 5.558076 7.824646 6.925279 6.240040 5.228304 6.995271 5.330791 6.124991 3.568002 9.166449 8.682517 8.566682 2.570191 1.787736 0.000000 2.127365 5.540380 4.966118 6.363235 6.999129 7.360537 5.114266 5.755201 3.913457 8.091355 2.721349 2.178076 1.113869 2.178916 4.847416 6.614406 6.629672 8.417343 5.857560 5.406134 4.092156 6.526544 4.921219 6.320952 4.416362 9.057496 8.288868 8.012219 2.647870 3.077142 2.559659 0.000000 2.741555 7.189585 6.556355 7.630979 8.638537 8.825655 7.252234 6.820449 5.102665 9.827459 4.260321 2.814462 2.184642 1.105081 6.867678 7.945224 7.435931 9.839003 7.908860 7.835665 6.300366 7.619171 5.839628 7.007927 4.927259 10.755058 9.816739 10.029712 4.868641 2.640053 3.011007 3.100018 0.000000 2.773377 7.528818 7.060190 8.357607 9.046889 9.421319 7.214483 7.311754 5.770022 10.108079 4.738889 3.531457 2.199643 1.107282 7.168829 8.681410 8.370606 10.485231 7.787391 7.702284 6.148610 7.997003 6.289921 7.746404 5.862572 11.108420 10.113581 10.118032 5.013961 3.832532 3.738012 2.533289 1.790916 0.000000 3.450087 7.546167 6.720047 7.851635 8.968022 9.095929 7.428787 7.538550 5.369127 10.200857 4.194811 2.840558 2.194113 1.106017 6.747857 7.966857 7.856521 10.099265 8.202241 7.777516 6.452108 8.399403 6.641225 7.834828 5.528694 11.112643 10.362536 10.273903 4.433291 3.255101 2.519231 2.529678 1.794141 1.785771 0.000000 0.991170 5.588730 5.560653 6.959098 7.130344 7.746730 5.196427 5.185371 4.496642 8.008676 3.880198 3.286913 2.028979 2.636893 5.825608 7.541556 7.012251 8.837145 5.580319 5.888437 4.149578 5.703500 4.121165 5.776916 4.558062 9.058129 7.876295 8.015352 4.273692 3.493133 4.131749 2.416318 2.977103 2.503202 3.659595 0.000000 1.5118177 0.2912111 0.2645294 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= 181 181 181 181 181 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7568 LenP2D= 24930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.80D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -582.554711849178 -582.674491793702 -0.119779944524 -582.936914045124 -0.262422251421 -582.946190561957 -0.009276516833 -582.952185745982 -0.005995184025 -582.953107670473 -0.000921924492 -582.953126332153 -0.000018661679 -582.953128549116 -0.000002216963 -582.953461505607 -0.000332956492 -582.953461963538 -0.000000457931 -582.953461957777 0.000000005761 -582.953461992049 -0.000000034271 -582.953461994161 -0.000000002112 -582.953461994463 -0.000000000303 -582.953461994477 -0.000000000014 -582.953461994477 0.000000000000 -582.953461994 16 5.806894050831e+02 -3.184326024478e+03 1.106493867006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.31023886e-01 5.82400857e-02 -3.09680529e-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 8 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 0.026608894 0.014606598 0.012527531 -0.002775693 0.004342654 -0.004874852 -0.010782487 -0.002881587 0.004047220 0.003152476 -0.007583053 -0.004617922 0.008776072 0.009546571 -0.001354662 0.007269540 -0.009786093 0.000242226 0.000093202 0.002597262 -0.000255684 -0.001976100 0.000573840 0.003401731 0.008702162 0.002378506 -0.002222017 0.002428457 -0.000759534 -0.000085546 -0.010260878 -0.002273978 0.002962415 0.008109898 0.003538842 -0.004873095 -0.012875206 -0.017162892 0.005023361 -0.006159711 -0.002659025 -0.001970552 0.000321524 0.002790636 -0.004088497 -0.004198470 -0.008156150 -0.000516017 -0.004563793 -0.004602456 0.007252096 0.008756581 -0.005672949 0.000245585 0.003628880 0.005953873 0.001746197 0.001490196 -0.002694525 -0.006075374 -0.006791633 0.000677741 0.001245923 0.004913806 0.004476791 0.000374537 -0.006508431 0.001880752 -0.000161746 0.001141988 -0.005186729 0.003629489 0.000158014 0.000990062 0.009057953 0.004918691 -0.003324276 -0.000118015 0.001503134 0.008037617 0.004932946 0.000760622 0.007377972 -0.005147500 0.000543600 0.000996368 -0.009757406 -0.000661744 0.001520332 0.005655702 -0.007819688 -0.005226054 -0.002331003 -0.001753937 -0.007108671 -0.011647040 0.002756070 -0.000850859 0.005854507 -0.006812511 0.004548186 -0.003716957 -0.005182651 -0.005910653 -0.001026039 -0.006910872 0.015004880 -0.003359497 0.026608894 0.006320544 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -582.963881744900 -582.963906558861 -0.000024813962 -582.963905603172 0.000000955689 -582.963906898784 -0.000001295611 -582.963906913073 -0.000000014290 -582.963906923629 -0.000000010556 -582.963906923987 -0.000000000357 -582.963906924013 -0.000000000027 -582.963906924 8 5.797902736514e+02 -3.169516631140e+03 1.099655278798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13239 0.85945 0.94678 0.92116 1.20419 0.98031 1.24276 0.46155 0.22094 0.48245 1.17442 0.81392 0.72481 0.55420 0.84552 0.85606 0.85257 0.02016 -0.00778 -0.03546 1.17435 0.81401 0.72505 0.61052 0.86996 0.84006 0.90538 0.07600 0.05982 0.14719 1.17430 0.81420 0.72593 0.64033 0.85295 0.89880 0.91097 0.07837 0.18015 0.22119 1.17449 0.81398 0.75759 0.36840 0.87705 0.91566 0.75493 -0.17564 -0.11801 0.20024 1.17444 0.81410 0.74762 0.54883 0.89743 0.91400 0.77767 0.18636 0.08982 0.26707 1.17426 0.81426 0.72376 0.71686 0.92184 0.89366 0.88913 0.24793 0.19511 0.19904 1.17426 0.81423 0.72314 0.72397 0.92424 0.90809 0.86925 0.24213 0.23997 0.16025 1.17446 0.81399 0.75893 0.47239 0.91377 0.75156 0.91847 0.02698 0.23811 0.09666 1.17419 0.81432 0.72171 0.73571 0.89997 0.91309 0.91980 0.20119 0.23682 0.23375 1.17446 0.81406 0.75387 0.49935 0.90424 0.76262 0.91225 0.03057 0.25779 0.11199 1.17427 0.81415 0.72745 0.65169 0.88091 0.87337 0.92251 0.10327 0.12469 0.19571 1.17451 0.81416 0.74663 0.52905 0.85130 0.79229 0.87477 0.03496 0.07181 0.12314 1.17426 0.81432 0.72703 0.68391 0.87158 0.91429 0.92400 0.13268 0.23186 0.23665 0.51711 0.26181 0.51382 0.26858 0.51135 0.27557 0.51543 0.25223 0.51171 0.27906 0.51141 0.27601 0.50903 0.25041 0.51201 0.28176 0.50927 0.23853 0.51216 0.26767 0.51641 0.25053 0.51036 0.26145 0.50856 0.26667 0.50870 0.26034 0.51597 0.26962 0.51036 0.26840 0.50998 0.30100 0.51749 0.29664 0.50796 0.25932 0.51047 0.28253 0.50847 0.27845 0.49180 0.17393 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 O 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 -0.451986 0.201574 -0.222335 -0.497181 0.431306 -0.417341 -0.775857 -0.779538 -0.165320 -0.850549 -0.221201 -0.468034 -0.012619 -0.710568 0.221082 0.217601 0.213073 0.232337 0.209228 0.212584 0.240562 0.206227 0.252200 0.220171 0.233058 0.228189 0.224761 0.230955 0.214411 0.221244 0.189026 0.185867 0.232723 0.206997 0.213075 0.334278 0.00000 -7.50477341e-01 2.66797322e-01 -3.31497022e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9075 0.6781 -0.8426 2.1928 -74.5547 -84.7667 -88.1348 -2.1138 3.2378 -1.1896 7.9307 -2.2813 -5.6494 -2.1138 3.2378 -1.1896 -49.0535 9.6798 -9.1594 -9.5431 17.0365 -10.9676 -2.5792 -5.6192 -1.0636 1.0836 -4357.5918 -793.2428 -348.0393 -81.2367 65.5366 -57.0863 11.6930 31.5129 -5.9002 -824.9893 -857.2333 -198.7218 -2.7141 12.4970 13.3482 0 -582.9639069 7.536E-9 1.227E-5 5.8962575,-1.6960629,-4.2001945,-1.5715775,2.407212,-0.8844287 C01 [X(C13H22O1)] -0.7504773 0.2667973 -0.331497 @ 0.000017341 0.000045096 0.000021585 0.000011166 0.000004649 -0.000034455 -0.000021182 0.000003485 0.000016771 0.000007412 0.000000621 0.000003123 0.000011383 -0.000002904 0.000018756 -0.000011641 -0.000009886 -0.000008240 -0.000001990 -0.000012340 0.000018793 -0.000004344 0.000000363 0.000015019 0.000026487 0.000010842 0.000004285 -0.000010159 0.000003595 0.000004484 -0.000009984 -0.000016781 -0.000009003 -0.000007030 -0.000017870 -0.000007595 -0.000043916 -0.000045359 -0.000037179 0.000024494 0.000000018 -0.000013428 0.000002226 0.000004633 0.000000188 0.000003024 0.000002347 0.000011657 -0.000001950 0.000003684 0.000008713 -0.000002567 0.000003074 0.000007015 -0.000000269 -0.000002461 -0.000009484 -0.000000695 -0.000001645 -0.000002889 0.000003078 -0.000003039 -0.000007472 -0.000001102 0.000002620 -0.000005339 0.000002071 0.000005852 -0.000002753 -0.000001011 0.000005856 -0.000004335 -0.000006721 0.000011758 -0.000002706 0.000000321 0.000004350 0.000004628 -0.000000891 0.000002144 -0.000005132 0.000002250 -0.000009693 -0.000002680 0.000003671 -0.000009075 0.000003421 -0.000003392 0.000010486 0.000002309 0.000011396 -0.000000855 0.000008438 0.000003606 0.000005212 0.000014094 -0.000001872 0.000002399 -0.000004510 -0.000001253 -0.000000928 -0.000002241 -0.000001954 0.000000765 0.000000309 0.000003997 -0.000001014 -0.000004143 172.13849999999996 AuxInfo=1/0/N:10,14,7,8,11,12,9,6,4,5,13,3,2,1/E:(3,4)/CRV:5.3,7.3,8.3,10.3/rA:36OCCCC3C3CCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s2;s3;s5;s9;s11;s1s12;s13;s3;s4;s4;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s12;s12;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000106806 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:10,14,7,8,11,12,9,6,4,5,13,3,2,1/E:(3,4)/CRV:5.3,7.3,8.3,10.3/rA:36OCCCC3C3CCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s2;s3;s5;s9;s11;s1s12;s13;s3;s4;s4;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s12;s12;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30373.inp" -scrdir="/scratch/" chk=000106806-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 000106806 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 16 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 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 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 (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| 0.000089 0.000021 0.021807 0.006047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.807663e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 907.1071608928 184 424 184 54 54 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 36 36 36 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 0 172.13849999999996 AuxInfo=1/0/N:10,14,7,8,11,12,9,6,4,5,13,3,2,1/E:(3,4)/CRV:5.3,7.3,8.3,10.3/rA:36OCCCC3C3CCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s2;s3;s5;s9;s11;s1s12;s13;s3;s4;s4;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s12;s12;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.919303 0.000000 4.726902 1.589083 0.000000 6.073181 2.493105 1.562444 0.000000 6.451824 1.544025 2.426460 2.394061 0.000000 6.953063 2.398297 2.408819 1.521074 1.361106 0.000000 4.733303 1.547039 2.577733 3.804307 2.591085 3.648058 0.000000 4.559174 1.557660 2.614719 3.315733 2.530386 3.315630 2.528430 0.000000 3.565022 2.611758 1.507620 2.591849 3.780453 3.758966 3.357876 2.958999 0.000000 7.453208 2.670542 3.872814 3.860608 1.508683 2.566138 3.159642 3.322853 5.182153 0.000000 2.981064 3.614107 2.542317 3.737032 4.883650 4.922092 3.875984 4.040366 1.357673 6.226598 0.000000 2.412602 4.910612 3.958339 5.032799 6.252123 6.290436 5.125839 4.990639 2.547762 7.572606 1.512894 0.000000 1.480318 5.478122 4.878748 6.177249 6.958924 7.257835 5.314128 5.440617 3.602425 8.111957 2.550547 1.545207 0.000000 2.487243 6.966938 6.326087 7.528418 8.443288 8.687378 6.835255 6.796887 4.958527 9.608598 3.913694 2.565847 1.540027 0.000000 5.053121 2.171592 1.109810 2.165820 2.837045 2.834348 2.574723 3.495700 2.138533 4.150830 2.647886 4.160134 4.997872 6.471263 0.000000 6.631260 3.425562 2.223258 1.106190 3.259765 2.209534 4.541242 4.381151 3.078262 4.660235 3.962548 5.239295 6.498869 7.794500 2.388071 0.000000 6.089793 3.032529 2.223476 1.111349 3.030146 2.183216 4.487867 3.343106 2.722243 4.427423 3.970442 5.034211 6.258020 7.495352 3.074422 1.776345 0.000000 8.035000 3.455010 3.457334 2.309681 2.179963 1.096200 4.633452 4.272715 4.772728 2.903529 5.928748 7.285287 8.313719 9.724904 3.782486 2.668456 2.786275 0.000000 5.259739 2.207300 3.555167 4.628196 2.932428 4.200269 1.106577 2.744350 4.314099 2.976613 4.870858 6.016076 6.043425 7.519403 3.645199 5.448933 5.236607 5.088311 0.000000 5.429343 2.204886 2.837294 3.948982 2.817065 3.720391 1.106407 3.506542 3.815771 3.317581 4.180946 5.537891 5.778562 7.310600 2.400619 4.468619 4.830808 4.604464 1.791437 0.000000 3.738288 2.185115 2.804501 4.268605 3.532773 4.448016 1.106463 2.800379 3.075562 4.228374 3.275286 4.347921 4.326070 5.828970 2.790988 4.951417 4.848409 5.496240 1.787839 1.793518 0.000000 5.224862 2.203916 3.572809 4.177763 2.794883 3.822816 2.801146 1.106451 4.042535 3.052552 5.057386 5.975304 6.257727 7.591643 4.340075 5.260008 4.237221 4.652689 2.560692 3.796224 3.215165 0.000000 3.523089 2.205010 2.922751 3.923475 3.500093 4.227988 2.745993 1.105482 2.733782 4.324743 3.564799 4.271690 4.531048 5.829885 3.743448 4.903977 3.893973 5.241789 3.020721 3.793535 2.561993 1.787988 0.000000 5.059901 2.215914 2.835368 3.059138 2.775241 3.165759 3.505853 1.105675 3.084096 3.677482 4.331490 5.195355 5.863741 7.127885 3.880728 4.141532 2.745372 4.000191 3.788899 4.380287 3.798007 1.786506 1.794678 0.000000 3.602872 3.029677 2.229022 2.891460 4.119198 4.046407 4.003217 2.832030 1.101518 5.483831 2.117186 2.764824 3.840361 5.022830 3.110006 3.507200 2.582825 5.001026 4.809087 4.642086 3.743033 3.919248 2.537481 2.644093 0.000000 8.464112 3.594425 4.572408 4.211391 2.171558 2.727998 4.198744 4.236403 5.948871 1.104151 7.043916 8.419978 9.067421 10.560697 4.818598 4.881019 4.743225 2.621094 4.060441 4.220492 5.277042 3.985772 5.291035 4.385765 6.217549 0.000000 7.384488 2.958775 4.366503 4.452467 2.173608 3.286770 3.433816 3.076635 5.480958 1.108189 6.562518 7.787980 8.222085 9.672050 4.822331 5.383696 4.814148 3.663363 2.990983 3.873402 4.398231 2.474205 4.062882 3.427330 5.614460 1.788150 0.000000 7.545977 2.996966 4.220806 4.479023 2.172853 3.296573 2.924889 3.854172 5.537365 1.107488 6.404434 7.778967 8.175877 9.698103 4.250236 5.179350 5.200664 3.682071 2.595461 2.844113 4.017985 3.544017 4.708274 4.440272 5.999988 1.788638 1.775737 0.000000 3.522070 3.817145 2.766590 4.030668 5.006818 5.090057 3.756171 4.573170 2.121904 6.280047 1.103025 2.230766 2.921693 4.296774 2.407698 4.101009 4.520421 6.071874 4.799059 3.786217 3.161503 5.513763 4.192514 5.015690 3.093788 7.089227 6.742212 6.288844 0.000000 2.579475 5.074304 4.188413 5.070205 6.372884 6.353733 5.531134 4.861857 2.681238 7.703641 2.163087 1.106608 2.160280 2.838181 4.645019 5.370784 4.830509 7.316920 6.352541 6.090263 4.828084 5.850025 4.121076 4.872968 2.434599 8.521941 7.814882 8.047334 3.128587 0.000000 3.365771 5.754536 4.609941 5.536611 7.000984 6.890923 5.972314 5.978290 3.287003 8.375448 2.163706 1.109673 2.156578 2.699839 4.658223 5.531084 5.558076 7.824645 6.925279 6.240040 5.228304 6.995271 5.330791 6.124992 3.568002 9.166450 8.682517 8.566683 2.570191 1.787736 0.000000 2.127365 5.540379 4.966117 6.363234 6.999129 7.360536 5.114265 5.755201 3.913457 8.091356 2.721349 2.178076 1.113869 2.178916 4.847415 6.614405 6.629672 8.417342 5.857560 5.406134 4.092155 6.526544 4.921219 6.320952 4.416361 9.057496 8.288868 8.012219 2.647869 3.077141 2.559659 0.000000 2.741554 7.189585 6.556355 7.630979 8.638536 8.825654 7.252234 6.820450 5.102665 9.827459 4.260320 2.814462 2.184641 1.105081 6.867678 7.945223 7.435931 9.839002 7.908860 7.835665 6.300366 7.619171 5.839628 7.007927 4.927259 10.755058 9.816739 10.029712 4.868640 2.640053 3.011007 3.100017 0.000000 2.773377 7.528818 7.060190 8.357607 9.046889 9.421318 7.214483 7.311754 5.770023 10.108080 4.738889 3.531457 2.199643 1.107282 7.168829 8.681411 8.370606 10.485231 7.787392 7.702284 6.148610 7.997003 6.289921 7.746404 5.862573 11.108420 10.113582 10.118032 5.013960 3.832532 3.738012 2.533289 1.790916 0.000000 3.450087 7.546167 6.720046 7.851634 8.968021 9.095929 7.428786 7.538550 5.369127 10.200858 4.194810 2.840558 2.194113 1.106017 6.747857 7.966857 7.856521 10.099264 8.202241 7.777515 6.452107 8.399403 6.641226 7.834829 5.528694 11.112643 10.362536 10.273903 4.433290 3.255101 2.519231 2.529678 1.794140 1.785771 0.000000 0.991170 5.588730 5.560653 6.959098 7.130344 7.746730 5.196427 5.185371 4.496642 8.008676 3.880198 3.286914 2.028979 2.636893 5.825607 7.541556 7.012251 8.837144 5.580319 5.888436 4.149578 5.703500 4.121166 5.776916 4.558062 9.058129 7.876295 8.015351 4.273692 3.493133 4.131749 2.416317 2.977104 2.503203 3.659595 0.000000 C13H22O 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 0 172.13849999999996 AuxInfo=1/0/N:10,14,7,8,11,12,9,6,4,5,13,3,2,1/E:(3,4)/CRV:5.3,7.3,8.3,10.3/rA:36OCCCC3C3CCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s2;s3;s5;s9;s11;s1s12;s13;s3;s4;s4;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s12;s12;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5118175 0.2912111 0.2645294 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= 8256 NPrTT= 40830 LenC2= 7568 LenP2D= 24930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.80D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -582.592856843051 -582.699173042659 -0.106316199607 -582.944867283520 -0.245694240861 -582.955735980234 -0.010868696714 -582.962921736025 -0.007185755791 -582.963937227953 -0.001015491927 -582.963963001938 -0.000025773985 -582.963965765989 -0.000002764051 -582.963918705949 0.000047060040 -582.963919003563 -0.000000297613 -582.963918978624 0.000000024939 -582.963919249452 -0.000000270828 -582.963919251534 -0.000000002082 -582.963919251654 -0.000000000120 -582.963919251662 -0.000000000008 -582.963919251661 0.000000000001 -582.963919252 16 5.797902262422e+02 -3.169516462510e+03 1.099655156123e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 402653184 MDV= 257681765 LenX= 257681765 LenY= 257647468 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024870. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.02D-15 1.00D-09 XBig12= 1.82D+02 7.98D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.02D-15 1.00D-09 XBig12= 4.80D+01 2.87D+00. 108 vectors produced by pass 2 Test12= 7.02D-15 1.00D-09 XBig12= 8.59D-02 3.92D-02. 108 vectors produced by pass 3 Test12= 7.02D-15 1.00D-09 XBig12= 1.61D-05 4.11D-04. 43 vectors produced by pass 4 Test12= 7.02D-15 1.00D-09 XBig12= 1.04D-09 2.15D-06. 3 vectors produced by pass 5 Test12= 7.02D-15 1.00D-09 XBig12= 3.29D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 478 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.329 1.461 139.164 -6.496 1.731 112.112 254.673 0.313 244.843 -21.945 4.157 199.110 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1864.700S Thu Aug 3 21:11:10 2017 -18.75133 -9.94999 -9.90085 -9.89133 -9.88940 -9.88868 -9.88842 -9.88659 -9.88234 -9.88221 -9.88080 -9.87723 -9.86861 -9.86755 -0.91772 -0.76638 -0.71887 -0.68619 -0.67310 -0.65793 -0.62055 -0.60101 -0.57605 -0.55575 -0.52685 -0.49292 -0.47590 -0.45162 -0.43474 -0.41417 -0.40266 -0.39307 -0.38052 -0.37369 -0.36619 -0.35922 -0.34960 -0.34018 -0.33982 -0.33453 -0.32830 -0.32142 -0.31510 -0.30396 -0.29782 -0.29095 -0.28366 -0.27084 -0.27022 -0.26649 -0.25775 -0.21366 -0.19645 -0.18750 -0.00672 0.00300 0.04606 0.08545 0.09675 0.10129 0.10980 0.11233 0.11929 0.12341 0.13252 0.13593 0.14077 0.14386 0.14753 0.15068 0.15532 0.16249 0.16321 0.17126 0.17655 0.17827 0.18375 0.18764 0.19084 0.19519 0.19829 0.21200 0.21398 0.21673 0.21993 0.22868 0.23463 0.24670 0.25819 0.26805 0.27218 0.27528 0.29086 0.30084 0.30709 0.31693 0.32860 0.33459 0.33888 0.34411 0.36342 0.36959 0.37263 0.38085 0.38399 0.39857 0.40244 0.40977 0.42088 0.42757 0.43366 0.43742 0.44245 0.46019 0.47658 0.48705 0.49449 0.51634 0.53499 0.53878 0.55152 0.57519 0.58220 0.60966 0.61273 0.62838 0.63392 0.66397 0.67596 0.70786 0.74205 0.74800 0.80403 0.81887 0.83459 0.86557 0.88076 0.90903 0.92088 0.93887 0.95483 0.97007 0.98040 0.99556 1.01285 1.02653 1.03772 1.04919 1.06210 1.07482 1.08311 1.10091 1.11105 1.12802 1.15801 1.16104 1.17598 1.18757 1.19727 1.20469 1.23067 1.26936 1.29422 1.31124 1.33973 1.38380 1.42165 1.45173 1.48880 1.68024 22.39528 22.46200 22.51444 22.59598 22.61204 22.62697 22.64158 22.65745 22.67235 22.69824 22.72925 22.75725 22.77422 41.50212 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 O 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 -0.451967 0.201621 -0.222431 -0.497161 0.431290 -0.417384 -0.775854 -0.779517 -0.165188 -0.850550 -0.221250 -0.468011 -0.012679 -0.710580 0.221093 0.217604 0.213072 0.232349 0.209230 0.212583 0.240568 0.206228 0.252185 0.220162 0.233003 0.228193 0.224766 0.230956 0.214429 0.221244 0.189031 0.185880 0.232729 0.206999 0.213079 0.334282 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 O C C C C C C C C C C C C C -0.117685 0.201621 -0.001338 -0.066485 0.431290 -0.185036 -0.113473 -0.100942 0.067814 -0.166635 -0.006821 -0.057735 0.173200 -0.057774 0.00000 7.47355312e-01 -2.56409367e-01 -3.46383577e-01 1.82329374e+02 1.46086541e+00 1.39164144e+02 -6.49568202e+00 1.73146586e+00 1.12112452e+02 -16.7636 -9.8971 -3.0778 -0.0007 -0.0004 0.0001 17.8593 32.6246 46.4201 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0938 32.5356 46.3664 70.1632 88.3070 160.1748 180.9927 205.9214 219.8214 228.0973 237.8822 248.2463 260.2217 268.3356 271.9904 277.3692 303.7377 319.1696 349.6868 389.2544 428.0522 465.2500 498.5837 514.2904 568.7838 575.7559 643.8879 697.6722 779.6560 795.3282 813.3313 837.2575 894.8369 911.0969 915.8982 935.2008 947.6207 972.0805 977.2734 998.5440 1015.5069 1021.8166 1039.8956 1045.0786 1061.2003 1075.4116 1106.4051 1110.1608 1115.3836 1144.3647 1153.8350 1196.6222 1204.5292 1225.9929 1242.4390 1252.1780 1268.7875 1288.3629 1290.1219 1297.4128 1310.4378 1322.9439 1347.0179 1368.1497 1372.5150 1386.2003 1386.6591 1397.0976 1440.9257 1457.3289 1464.2792 1466.3947 1467.6858 1468.4623 1472.4459 1474.8350 1483.1576 1484.2609 1667.2043 1687.0736 2930.5509 2949.7415 2961.2721 2963.9702 2968.6249 2968.8714 2971.7049 2973.4109 3025.6560 3032.3070 3038.8563 3058.4989 3061.9498 3062.8206 3063.0515 3064.2726 3071.9436 3074.4839 3077.3298 3083.7659 3136.9342 3554.4039 3.8078 3.9577 3.1161 3.6476 2.8797 1.5936 1.4461 1.9250 1.2687 1.5174 1.6662 1.7886 1.2789 1.7826 1.3773 1.8749 2.3772 2.8022 2.4806 2.8975 2.2279 2.4875 3.1093 2.6718 3.1984 3.1269 3.7002 2.9647 2.2945 1.8866 1.3774 2.1123 1.7862 2.0226 1.8291 1.5298 1.7018 1.5644 1.1794 1.5049 1.5673 1.6850 2.4183 1.6026 2.2214 2.0659 1.5458 2.2473 2.1860 2.5127 1.4107 1.6768 2.8287 2.1097 1.3483 1.1778 1.3552 1.4132 1.4451 1.2742 2.2590 1.3068 1.5346 1.2061 1.5999 1.2365 1.2207 1.2367 1.0989 1.0492 1.0508 1.0835 1.0641 1.0532 1.0634 1.0539 1.0620 1.0528 6.9968 6.7517 1.0839 1.0677 1.0371 1.0350 1.0479 1.0575 1.0674 1.0413 1.0946 1.0962 1.0960 1.0994 1.0956 1.0994 1.0983 1.0978 1.1002 1.0981 1.0883 1.0994 1.0955 1.0660 0.0007 0.0025 0.0039 0.0106 0.0132 0.0241 0.0279 0.0481 0.0361 0.0465 0.0556 0.0649 0.0510 0.0756 0.0600 0.0850 0.1292 0.1682 0.1787 0.2587 0.2405 0.3172 0.4554 0.4164 0.6096 0.6107 0.9038 0.8502 0.8218 0.7031 0.5369 0.8724 0.8427 0.9892 0.9040 0.7883 0.9004 0.8710 0.6637 0.8841 0.9523 1.0366 1.5408 1.0313 1.4739 1.4077 1.1149 1.6319 1.6023 1.9387 1.1066 1.4146 2.4181 1.8683 1.2263 1.0881 1.2853 1.3821 1.4171 1.2637 2.2856 1.3476 1.6406 1.3302 1.7757 1.3999 1.3829 1.4222 1.3442 1.3129 1.3275 1.3727 1.3505 1.3380 1.3583 1.3507 1.3764 1.3665 11.4585 11.3222 5.4846 5.4737 5.3583 5.3571 5.4410 5.4918 5.5537 5.4243 5.9039 5.9384 5.9631 6.0592 6.0518 6.0763 6.0713 6.0734 6.1170 6.1155 6.0721 6.1598 6.3514 7.9347 1.0690 1.1604 1.1327 0.4883 1.5157 2.7435 1.3257 1.2384 0.1771 0.3247 0.4168 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