Gaussian 09 GINC-KIMIK2080 CBGUSER 000082229 EM64L-G09RevD.01 12-Jun-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 136.1064 0 1 AuxInfo=1/0/N:10,11,9,7,6,5,3,8,4,2,1/E:(1,2)/CRV:8.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2;s3s6;s1s2s4;s2;s4;s4;s3;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18606.inp" -scrdir="/scratch/" chk=000082229.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 000082229 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 9 9 9 10 10 10 11 11 11 8 5 6 8 9 4 5 7 12 8 10 11 13 14 7 15 16 17 18 19 20 21 22 23 24 25 26 27 1.2219 1.5311 1.5386 1.5277 1.5072 1.5656 1.5379 1.5458 1.093 1.5275 1.5272 1.5312 1.0937 1.0963 1.5424 1.0957 1.0956 1.0925 1.0971 1.0954 1.0949 1.0953 1.0949 1.095 1.0964 1.0953 1.0941 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 8 4 4 4 5 5 7 3 3 3 8 8 10 2 2 2 3 3 13 2 2 2 7 7 15 3 3 3 6 6 17 1 1 2 2 2 2 19 19 20 4 4 4 22 22 23 4 4 4 25 25 26 2 2 2 2 2 2 3 3 3 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 8 9 8 9 9 5 7 12 7 12 12 8 10 11 10 11 11 3 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 2 4 4 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 102.4827 99.3511 116.0203 105.9369 115.9012 115.0838 103.1981 112.1353 113.4253 99.6664 114.4321 112.843 97.8447 114.3934 112.2154 111.3687 110.4779 110.0182 94.0407 113.7536 112.9938 113.9681 112.9469 108.6835 102.7893 112.0435 112.2825 110.1335 111.1405 108.3992 103.3907 114.1092 109.9986 112.6745 109.5065 107.1212 125.5687 125.2768 109.1404 111.128 111.2004 110.9701 107.9848 107.3632 108.0351 112.4212 110.9818 110.9223 108.5503 105.8921 107.8377 110.7974 112.786 110.872 107.9735 107.9176 106.2608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 6 6 9 9 5 5 5 6 6 6 8 8 8 5 5 5 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 5 5 5 12 12 12 3 3 10 10 11 11 3 3 3 8 8 8 11 11 11 3 3 3 8 8 8 10 10 10 2 2 2 15 15 15 16 16 16 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 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 3 13 14 3 13 14 3 13 14 7 15 16 7 15 16 7 15 16 1 4 1 4 1 4 19 20 21 19 20 21 19 20 21 8 10 11 8 10 11 8 10 11 2 13 14 2 13 14 2 13 14 6 17 18 6 17 18 6 17 18 1 2 1 2 1 2 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 17 18 3 17 18 3 17 18 -55.2633 -173.6891 61.7733 53.4885 -64.9373 170.5251 177.4409 59.0151 -65.5225 31.5372 -86.6735 151.055 -72.1302 169.6591 47.3876 158.9091 40.6984 -81.5731 147.7922 -33.5167 -106.2556 72.4355 23.183 -158.1259 -60.8692 59.4577 179.742 178.8366 -60.8364 59.4478 54.4808 174.8078 -64.908 37.1862 154.9834 -78.7734 -69.1686 48.6286 174.8719 161.5609 -80.6419 45.6014 -57.9378 60.3121 -175.0134 57.6909 175.9407 -59.3847 178.3487 -63.4014 61.2732 68.7286 -54.001 -174.405 -39.8933 -162.6229 76.9731 -161.6982 75.5722 -44.8318 176.7434 -1.9524 56.6385 -122.0573 -65.9431 115.3611 -67.3674 54.4238 174.2816 42.4097 164.2009 -75.9413 165.2553 -72.9535 46.9044 -62.5963 58.5735 177.6002 -170.6492 -49.4794 69.5473 65.9828 -172.8474 -53.8207 5.2806 128.9585 -111.932 124.8269 -111.4952 7.6143 -115.0276 8.6503 127.7598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4767 LenP2D= 17156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.34D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00255 0.00359 0.00500 0.00724 0.01598 0.02026 0.02331 0.02982 0.03875 0.04057 0.04193 0.04457 0.04745 0.05142 0.05342 0.05379 0.05472 0.05506 0.05676 0.05681 0.05711 0.05757 0.05812 0.05854 0.06427 0.06908 0.06965 0.07197 0.07587 0.07976 0.09284 0.10442 0.10898 0.12534 0.13246 0.15676 0.15915 0.16000 0.16001 0.16020 0.16027 0.16120 0.16178 0.16521 0.17488 0.23244 0.24113 0.24920 0.25227 0.26136 0.26797 0.28042 0.29057 0.29824 0.30337 0.31388 0.32602 0.34034 0.34081 0.34103 0.34148 0.34193 0.34200 0.34207 0.34217 0.34247 0.34306 0.34333 0.34374 0.34449 0.34663 0.34745 0.35781 0.96123 RFO step: Lambda=-4.27399410D-07. 1 2 3 0.00199271 0.00000458 0.00000000 0.00000477 0.00000185 0.00000185 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 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 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 2.37119 2.95064 2.99102 2.91205 2.88345 2.97135 2.94977 2.94499 2.08415 2.94290 2.92397 2.94228 2.08501 2.08839 2.96651 2.08919 2.08757 2.08319 2.08848 2.08828 2.08960 2.08785 2.08544 2.09008 2.08755 2.09010 2.08599 2.08746 1.75017 1.74961 2.08533 1.81381 2.00940 2.01195 1.78177 1.92911 1.96936 1.74879 2.02226 1.99096 1.75133 2.03278 1.94556 1.93153 1.91000 1.88770 1.66867 1.97608 1.95378 1.99797 1.96528 1.89590 1.82013 1.89380 1.94895 1.95131 1.97412 1.87506 1.79689 1.97473 1.91447 1.97260 1.93435 1.87112 2.21102 2.19072 1.88135 1.94275 1.93669 1.93157 1.88986 1.86895 1.89176 1.96710 1.93023 1.91058 1.88987 1.87140 1.89237 1.91451 1.96816 1.91847 1.88490 1.89149 1.88443 -0.94499 -3.03376 1.09919 0.91094 -1.17783 2.95512 3.12600 1.03723 -1.11300 0.54191 -1.54026 2.67952 -1.26218 2.93883 0.87543 2.80396 0.72179 -1.34161 2.60764 -0.54866 -1.87102 1.25587 0.34443 -2.81187 -1.02368 1.08235 -3.09991 -3.10837 -1.00234 1.09858 1.06252 -3.11463 -1.01371 0.63839 2.72321 -1.38273 -1.20949 0.87533 3.05257 2.82094 -1.37742 0.79982 -0.97408 1.09736 -3.00896 1.01143 3.08287 -1.02344 -3.12118 -1.04974 1.12713 1.19056 -0.94443 -3.03268 -0.67924 -2.81423 1.38070 -2.85155 1.29664 -0.79161 3.07585 -0.05125 0.91895 -2.20815 -1.15969 1.99640 -1.02574 1.09249 -3.10674 0.95899 3.07722 -1.12201 3.05106 -1.11390 0.97006 -1.27363 0.82783 2.93145 3.08823 -1.09350 1.01012 0.98269 3.08415 -1.09542 0.08249 2.21891 -1.96343 2.12524 -2.02152 0.07933 -2.03853 0.09790 2.19874 0.00033 0.00003 0.00003 0.00015 0.00004 0.00000 0.00003 0.00005 0.00001 0.00007 0.00012 0.00003 0.00001 0.00001 -0.00002 0.00004 0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00006 -0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00004 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00003 -0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00004 -0.00004 0.00001 -0.00004 0.00002 0.00004 0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00004 0.00001 -0.00002 0.00003 0.00003 -0.00001 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00004 0.00003 -0.00001 0.00000 -0.00004 0.00001 -0.00003 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00004 0.00002 0.00002 0.00005 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00004 -0.00005 0.00013 -0.00014 -0.00004 -0.00005 -0.00005 -0.00009 0.00001 0.00003 -0.00014 -0.00015 0.00000 0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00004 0.00002 0.00004 -0.00001 0.00001 -0.00018 0.00008 0.00020 -0.00011 -0.00010 0.00007 -0.00006 0.00015 0.00006 -0.00030 0.00002 0.00008 0.00014 0.00050 -0.00006 -0.00012 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0.00054 0.00101 0.00094 0.00082 0.00131 0.00124 0.00112 0.00045 0.00057 0.00058 0.00014 0.00026 0.00027 0.00002 0.00014 0.00014 2.37141 2.95071 2.99132 2.91224 2.88353 2.97125 2.94988 2.94513 2.08417 2.94308 2.92414 2.94248 2.08503 2.08838 2.96640 2.08924 2.08760 2.08313 2.08846 2.08831 2.08960 2.08785 2.08538 2.09017 2.08750 2.09011 2.08600 2.08739 1.75012 1.74971 2.08572 1.81342 2.00951 2.01173 1.78156 1.92967 1.96899 1.74875 2.02228 1.99104 1.75136 2.03336 1.94541 1.93153 1.90957 1.88762 1.66868 1.97622 1.95340 1.99815 1.96517 1.89602 1.82026 1.89348 1.94918 1.95129 1.97425 1.87490 1.79679 1.97490 1.91447 1.97257 1.93419 1.87122 2.21113 2.19067 1.88127 1.94261 1.93687 1.93125 1.88989 1.86906 1.89190 1.96711 1.93027 1.91029 1.88977 1.87173 1.89238 1.91441 1.96831 1.91861 1.88482 1.89163 1.88418 -0.94480 -3.03383 1.09914 0.91073 -1.17829 2.95468 3.12585 1.03682 -1.11339 0.54153 -1.54053 2.67951 -1.26256 2.93857 0.87542 2.80410 0.72204 -1.34111 2.61016 -0.54791 -1.86862 1.25649 0.34652 -2.81155 -1.01777 1.08832 -3.09386 -3.10281 -0.99672 1.10429 1.06871 -3.10839 -1.00738 0.63914 2.72427 -1.38144 -1.20878 0.87635 3.05382 2.82138 -1.37668 0.80079 -0.97442 1.09725 -3.00884 1.01161 3.08328 -1.02281 -3.12092 -1.04925 1.12784 1.19012 -0.94487 -3.03336 -0.67961 -2.81459 1.38010 -2.85196 1.29625 -0.79225 3.07317 -0.05219 0.91558 -2.20978 -1.16269 1.99513 -1.02176 1.09638 -3.10299 0.96338 3.08151 -1.11785 3.05487 -1.11018 0.97364 -1.27290 0.82849 2.93199 3.08924 -1.09256 1.01094 0.98400 3.08539 -1.09430 0.08294 2.21949 -1.96285 2.12538 -2.02126 0.07959 -2.03851 0.09803 2.19888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000332 0.000036 0.009233 0.001993 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.200082e-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 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 9 9 9 10 10 10 11 11 11 8 5 6 8 9 4 5 7 12 8 10 11 13 14 7 15 16 17 18 19 20 21 22 23 24 25 26 27 1.2548 1.5614 1.5828 1.541 1.5259 1.5724 1.561 1.5584 1.1029 1.5573 1.5473 1.557 1.1033 1.1051 1.5698 1.1056 1.1047 1.1024 1.1052 1.1051 1.1058 1.1048 1.1036 1.106 1.1047 1.106 1.1039 1.1046 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 5 5 5 6 6 8 4 4 4 5 5 7 3 3 3 8 8 10 2 2 2 3 3 13 2 2 2 7 7 15 3 3 3 6 6 17 1 1 2 2 2 2 19 19 20 4 4 4 22 22 23 4 4 4 25 25 26 2 2 2 2 2 2 3 3 3 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 8 9 8 9 9 5 7 12 7 12 12 8 10 11 10 11 11 3 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 2 4 4 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 100.2776 100.2452 119.4808 103.9236 115.1304 115.276 102.0879 110.5296 112.8362 100.1986 115.8669 114.0738 100.3437 116.47 111.4725 110.6686 109.435 108.1574 95.6077 113.2212 111.9431 114.4754 112.6025 108.627 104.2855 108.5067 111.6666 111.8017 113.1088 107.4332 102.9544 113.1439 109.6908 113.0216 110.8302 107.2072 126.6821 125.5188 107.7933 111.3112 110.9642 110.6707 108.2812 107.0827 108.3896 112.7065 110.5942 109.4682 108.2818 107.2233 108.4246 109.6935 112.7672 109.9202 107.9969 108.3746 107.9697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 6 6 9 9 5 5 5 6 6 6 8 8 8 5 5 5 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 5 5 5 12 12 12 3 3 10 10 11 11 3 3 3 8 8 8 11 11 11 3 3 3 8 8 8 10 10 10 2 2 2 15 15 15 16 16 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 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 3 13 14 3 13 14 3 13 14 7 15 16 7 15 16 7 15 16 1 4 1 4 1 4 19 20 21 19 20 21 19 20 21 8 10 11 8 10 11 8 10 11 2 13 14 2 13 14 2 13 14 6 17 18 6 17 18 6 17 18 1 2 1 2 1 2 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 17 18 3 17 18 3 17 -54.1442 -173.8218 62.9787 52.1929 -67.4847 169.3159 179.1067 59.4292 -63.7703 31.0491 -88.2504 153.5252 -72.3178 168.3826 50.1582 160.6554 41.3558 -76.8686 149.4069 -31.4359 -107.2015 71.9558 19.7344 -161.1084 -58.6525 62.0142 -177.6119 -178.0964 -57.4297 62.9443 60.8781 -178.4552 -58.0813 36.5769 156.0286 -79.2247 -69.2989 50.1529 174.8996 161.6279 -78.9204 45.8263 -55.8108 62.8739 -172.4005 57.9506 176.6353 -58.6391 -178.8306 -60.1459 64.5798 68.2143 -54.1118 -173.7598 -38.9175 -161.2436 79.1083 -163.3818 74.2921 -45.3559 176.233 -2.9366 52.6521 -126.5175 -66.4453 114.3851 -58.7705 62.5949 -178.003 54.9463 176.3117 -64.2862 174.8129 -63.8217 55.5804 -72.9738 47.4309 167.9595 176.9424 -62.6529 57.8756 56.3038 176.7085 -62.7629 4.7261 127.1345 -112.496 121.7671 -115.8245 4.545 -116.7992 5.6091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:10,11,9,7,6,5,3,8,4,2,1/E:(1,2)/CRV:8.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2;s3s6;s1s2s4;s2;s4;s4;s3;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.449184 0.000000 3.532254 2.245217 0.000000 2.445840 2.489404 1.565581 0.000000 3.463720 1.531058 1.537866 2.432180 0.000000 3.328737 1.538624 2.423331 2.998317 2.393711 0.000000 3.990998 2.407678 1.545757 2.581493 2.356418 1.542366 0.000000 1.221929 1.527663 2.331738 1.527470 2.331947 2.447839 2.889972 0.000000 2.938753 1.507199 3.692148 3.836281 2.576904 2.581665 3.788063 2.560791 0.000000 3.039673 3.600834 2.599710 1.527243 3.800028 3.587018 3.012263 2.523023 4.955940 0.000000 3.090726 3.533862 2.570658 1.531187 3.106908 4.393672 3.941926 2.512800 4.629001 2.505598 0.000000 4.487873 3.280523 1.092970 2.237445 2.224872 3.398777 2.212617 3.324539 4.662737 3.067264 2.770784 0.000000 3.588319 2.211166 2.219834 2.699421 1.093680 3.399612 3.374024 2.631238 2.893463 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2.713749 1.106033 2.716614 3.532783 4.680212 6.012844 5.483804 4.446904 4.996064 5.620721 6.427496 6.244596 3.766673 2.526444 2.980013 0.000000 3.504901 3.488270 2.777466 2.230010 2.790901 4.598617 4.272091 2.842733 4.432979 3.502657 1.103861 2.910361 2.146296 3.737545 5.410955 5.173570 4.800443 4.933977 4.143849 5.167691 5.134261 4.398389 3.792965 3.748058 1.787807 0.000000 2.891677 4.045035 3.533656 2.194632 3.945573 4.984499 4.758870 2.761019 4.995631 2.770801 1.104635 3.841614 3.603706 5.023891 5.983833 5.195386 4.951672 5.665655 4.784718 5.944664 5.359779 3.767950 3.181875 2.494779 1.792706 1.786367 0.000000 1.5172116 1.1383688 0.9383883 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4763 LenP2D= 17080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.59D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.945973439283 -465.057032994427 -0.111059555144 -465.196924620061 -0.139891625634 -464.773423659736 0.423500960325 -465.198589154332 -0.425165494596 -465.245763019952 -0.047173865620 -465.245911080943 -0.000148060990 -465.245941402517 -0.000030321575 -465.245942518420 -0.000001115903 -465.245852914605 0.000089603815 -465.245853460825 -0.000000546221 -465.245853440348 0.000000020477 -465.245853472055 -0.000000031706 -465.245853474904 -0.000000002849 -465.245853475152 -0.000000000249 -465.245853475156 -0.000000000004 -465.245853475155 0.000000000001 -465.245853475 17 4.635173574555e+02 -2.448015069234e+03 8.363226067222e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.71430684e-02 1.13165382e+00 4.66854467e-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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004172531 -0.046338090 -0.021016820 -0.013583977 -0.012974847 0.010328131 0.009638826 0.014229574 0.008381378 -0.007321412 0.013953492 0.002045248 0.003233710 0.004689069 0.005587281 0.001695705 0.005170268 -0.008787145 0.005989116 0.008283872 -0.001971082 -0.004997787 0.021371654 0.005644434 -0.003407153 -0.006123564 -0.003975764 0.003700392 -0.002590366 -0.005803888 0.002784099 -0.004039722 0.004148310 0.006301726 0.003787521 0.002663284 0.000464860 -0.004022549 0.004773814 -0.003816225 0.003495964 0.001523480 -0.007280705 -0.002534554 0.000461393 -0.002904896 -0.003718393 -0.005526457 0.005138544 0.002344691 -0.003926478 0.000550361 0.005262139 0.003284605 0.000825262 -0.005043588 0.003786107 -0.005334123 0.004256025 0.001825271 -0.002059501 -0.004067489 -0.004850932 -0.003269645 0.003347276 -0.004531810 0.003892797 0.005713541 0.001407926 0.002791974 -0.004996891 0.000062371 0.004495886 0.005001601 0.001779303 -0.003696998 -0.000458683 0.006205670 0.001996635 -0.003997950 -0.003517630 0.046338090 0.008132769 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -465.254996688031 -465.255056073805 -0.000059385774 -465.255060532111 -0.000004458306 -465.255058019629 0.000002512482 -465.255061333804 -0.000003314175 -465.255061327258 0.000000006545 -465.255061359367 -0.000000032108 -465.255061359525 -0.000000000158 -465.255061359546 -0.000000000022 -465.255061359545 0.000000000001 -465.255061360 10 4.628028327557e+02 -2.428877895576e+03 8.272232224316e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.750953 -9.973966 -9.917152 -9.916234 -9.907034 -9.902111 -9.898310 -9.896656 -9.888501 -9.885244 -9.881844 -0.945544 -0.802306 -0.717917 -0.673731 -0.645971 -0.615022 -0.601067 -0.576825 -0.517209 -0.493763 -0.446330 -0.430001 -0.421946 -0.403924 -0.389855 -0.372569 -0.364781 -0.354078 -0.348423 -0.339195 -0.331745 -0.325484 -0.312392 -0.306738 -0.305627 -0.303129 -0.293289 -0.281648 -0.269242 -0.264512 -0.187035 -0.057374 0.071517 0.076628 0.092637 0.098494 0.108736 0.114134 0.120703 0.124747 0.133091 0.139425 0.147692 0.151539 0.155044 0.159862 0.175727 0.181026 0.185860 0.189527 0.192063 0.198673 0.208993 0.214074 0.223984 0.229901 0.241029 0.247698 0.259713 0.272984 0.280901 0.287333 0.299244 0.309251 0.328383 0.333061 0.340496 0.352964 0.368386 0.377702 0.392827 0.407886 0.414316 0.419246 0.434089 0.454667 0.467170 0.474723 0.493838 0.509698 0.519321 0.536287 0.552512 0.564472 0.573887 0.582479 0.601066 0.647443 0.735404 0.764203 0.814410 0.827090 0.859194 0.873203 0.909667 0.935165 0.945877 0.965185 0.988409 1.010579 1.049210 1.070109 1.081740 1.083838 1.119713 1.127718 1.134561 1.142049 1.162547 1.175251 1.204339 1.216375 1.228033 1.251811 1.292260 1.322496 1.365823 1.403672 1.483984 1.743631 22.432735 22.569472 22.572247 22.621170 22.638439 22.656164 22.665493 22.681259 22.696923 22.706773 41.571458 29.116629 15.954313 15.958398 15.957379 15.958266 15.957846 15.956422 15.957656 15.956326 15.956159 15.956271 2.642812 1.332834 1.377087 1.441525 1.361655 1.374641 1.417208 1.437345 1.412028 1.328085 1.032684 1.230647 1.373707 1.071327 1.066535 1.406114 1.185593 1.210331 1.103618 1.111846 1.337820 1.173134 1.303619 1.426088 1.273155 1.467022 1.417109 1.317430 1.373151 1.519346 2.190252 2.071847 1.047082 1.109087 1.151361 1.064669 1.227097 1.212522 1.194680 1.199926 1.135944 1.062025 1.259159 1.058409 1.192978 0.979172 1.267414 1.162508 1.221491 1.327751 1.278312 0.973920 1.334049 1.374265 1.297439 1.436360 1.219246 1.250811 1.519340 1.531987 1.538097 1.712143 1.632179 1.513960 1.479341 1.275783 1.869365 1.800794 1.995611 1.775640 2.323706 2.548744 2.235802 2.370274 2.210526 1.957536 2.273986 2.050481 2.093860 2.358755 2.341236 2.426207 2.112667 1.855444 1.938970 1.936269 1.699992 1.937104 2.133309 2.302140 2.436850 2.302436 2.720372 2.890108 2.911451 2.911166 2.957831 3.197078 3.032681 3.077837 3.128627 2.671693 2.698381 2.674630 2.779136 2.635715 2.754928 2.696651 2.634369 2.751269 2.727033 2.807847 2.839613 2.593104 3.170939 2.676499 3.066656 3.004944 2.962773 5.181666 57.416784 57.413418 57.406555 57.409341 57.395724 57.400493 57.389753 57.376983 57.390485 57.391926 105.841421 4.628028327557D+02 PT1151.900S 2017-06-12T14:39:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.159412 0.379181 -0.226849 0.311208 -0.639142 -0.564689 -0.480931 -0.000006 -0.810186 -0.782369 -0.769744 0.258691 0.253140 0.237952 0.254082 0.239841 0.231416 0.226537 0.222587 0.212863 0.233211 0.226338 0.222236 0.235569 0.224541 0.226258 0.237677 0.00000 -9.90211 -9.89831 -9.89666 -9.88850 -9.88524 -9.88184 -0.94554 -0.80231 -0.71792 -0.67373 -0.64597 -0.61502 -0.60107 -0.57682 -0.51721 -0.49376 -0.44633 -0.43000 -0.42195 -0.40392 -0.38986 -0.37257 -0.36478 -0.35408 -0.34842 -0.33919 -0.33174 -0.32548 -0.31239 -0.30674 -0.30563 -0.30313 -0.29329 -0.28165 -0.26924 -0.26451 -0.18704 -0.05737 0.07152 0.07663 0.09264 0.09849 0.10874 0.11413 0.12070 0.12475 0.13309 0.13943 0.14769 0.15154 0.15504 0.15986 0.17573 0.18103 0.18586 0.18953 0.19206 0.19867 0.20899 0.21407 0.22398 0.22990 0.24103 0.24770 0.25971 0.27298 0.28090 0.28733 0.29924 0.30925 0.32838 0.33306 0.34050 0.35296 0.36839 0.37770 0.39283 0.40789 0.41432 0.41925 0.43409 0.45467 0.46717 0.47472 0.49384 0.50970 0.51932 0.53629 0.55251 0.56447 0.57389 0.58248 0.60107 0.64744 0.73540 0.76420 0.81441 0.82709 0.85919 0.87320 0.90967 0.93517 0.94588 0.96518 0.98841 1.01058 1.04921 1.07011 1.08174 1.08384 1.11971 1.12772 1.13456 1.14205 1.16255 1.17525 1.20434 1.21637 1.22803 1.25181 1.29226 1.32250 1.36582 1.40367 1.48398 1.74363 22.43274 22.56947 22.57225 22.62117 22.63844 22.65616 22.66549 22.68126 22.69692 22.70677 41.57146 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 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 -18.75095 -9.97397 -9.91715 -9.91623 -9.90703 -9.90211 -9.89831 -9.89666 -9.88850 -9.88524 -9.88184 -0.94554 -0.80231 -0.71792 -0.67373 -0.64597 -0.61502 -0.60107 -0.57682 -0.51721 -0.49376 -0.44633 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13253 0.85913 0.97783 0.85358 1.33480 1.05303 0.98227 0.43478 0.23882 0.32248 1.17436 0.81390 0.72461 0.49942 0.87192 0.87080 0.83714 -0.03630 -0.04656 -0.03273 1.17438 0.81405 0.72288 0.59943 0.86637 0.86997 0.86108 0.08046 0.10811 0.10641 1.17437 0.81394 0.72356 0.51024 0.86334 0.85034 0.86098 -0.03592 0.02087 -0.06176 1.17432 0.81412 0.72101 0.65724 0.87842 0.88766 0.88368 0.19653 0.25114 0.13776 1.17433 0.81418 0.72177 0.65199 0.89860 0.84355 0.89774 0.21454 0.12100 0.19075 1.17430 0.81419 0.72125 0.64182 0.87354 0.88862 0.88968 0.13667 0.16310 0.16495 1.17473 0.81361 0.79009 0.40471 0.92782 0.82274 0.67403 0.08352 0.09754 0.17665 1.17421 0.81431 0.72251 0.72729 0.88402 0.90820 0.93049 0.19084 0.19643 0.24752 1.17424 0.81425 0.72358 0.72503 0.89687 0.92819 0.88411 0.21179 0.23120 0.17120 1.17426 0.81425 0.72389 0.71872 0.89423 0.91934 0.88913 0.20972 0.21998 0.18531 0.51848 0.23761 0.51603 0.24097 0.51384 0.25706 0.51419 0.24356 0.51507 0.24769 0.51688 0.26161 0.51565 0.26183 0.50945 0.26867 0.51012 0.28157 0.50777 0.25699 0.51321 0.26553 0.51001 0.27689 0.50804 0.25440 0.51010 0.27280 0.51332 0.26258 0.50868 0.25148 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.189245 0.323432 -0.203149 0.280057 -0.601892 -0.528452 -0.468137 0.034572 -0.795816 -0.760457 -0.748831 0.243908 0.243001 0.229104 0.242245 0.237240 0.221509 0.222520 0.221880 0.208304 0.235240 0.221266 0.213098 0.237559 0.217104 0.224103 0.239838 0.00000 -1.00697217e-01 1.16084017e+00 5.04422279e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2559 2.9506 1.2821 3.2272 -64.7629 -74.2762 -67.7041 0.1901 0.4334 -3.4061 4.1515 -5.3618 1.2103 0.1901 0.4334 -3.4061 -1.3238 11.0409 -3.2921 -2.5391 -0.4705 -0.5369 -1.3703 -0.5040 8.4044 -0.9189 -1012.2818 -678.4371 -423.3527 -16.1591 3.5728 -10.9033 -4.5000 3.5228 3.8662 -269.6909 -246.2451 -183.3539 9.8265 0.3875 0.2216 0 -465.2550614 2.78E-9 7.553E-5 3.0865276,-3.9863547,0.899827,0.141342,0.3222212,-2.5323885 C01 [X(C10H16O1)] -0.1006972 1.1608402 0.5044223 @ 0.000048607 -0.000265209 -0.000205330 -0.000231195 0.000110227 0.000051089 -0.000056690 -0.000007227 -0.000059002 -0.000045416 0.000139791 0.000010090 0.000121376 -0.000024058 0.000113311 0.000168189 -0.000006286 0.000018250 -0.000035415 0.000129287 -0.000023118 0.000070367 0.000067084 0.000238276 -0.000042194 -0.000112978 -0.000014507 0.000073951 -0.000070442 -0.000180307 -0.000007480 -0.000043735 -0.000037283 0.000059828 -0.000027027 -0.000009645 -0.000006206 0.000000337 0.000012901 -0.000049193 -0.000008352 -0.000064660 -0.000054671 -0.000017395 0.000003385 -0.000041586 0.000007934 -0.000041057 -0.000028183 -0.000036353 0.000009526 -0.000047641 -0.000027766 -0.000001290 0.000038018 0.000009659 0.000020735 -0.000013983 -0.000006128 -0.000025032 0.000050292 -0.000015418 -0.000007705 -0.000004398 0.000044731 0.000039985 0.000025823 0.000063920 0.000033000 0.000003370 0.000043651 0.000038814 0.000001663 0.000047627 0.000012251 0.000019488 -0.000013576 0.000022316 -0.000016720 0.000017703 0.000045008 136.1064 AuxInfo=1/0/N:10,11,9,7,6,5,3,8,4,2,1/E:(1,2)/CRV:8.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2;s3s6;s1s2s4;s2;s4;s4;s3;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000082229 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:10,11,9,7,6,5,3,8,4,2,1/E:(1,2)/CRV:8.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2;s3s6;s1s2s4;s2;s4;s4;s3;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14924.inp" -scrdir="/scratch/" chk=000082229-Freq.chk nprocshared=8 mem=31GB #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 000082229 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000404 0.000099 0.027341 0.007040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.688547e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 673.5967454832 142 328 142 42 42 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 27 27 27 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 0 136.1064 AuxInfo=1/0/N:10,11,9,7,6,5,3,8,4,2,1/E:(1,2)/CRV:8.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2;s3s6;s1s2s4;s2;s4;s4;s3;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.501855 0.000000 3.631285 2.313200 0.000000 2.504045 2.503312 1.572370 0.000000 3.554072 1.561410 1.560950 2.436569 0.000000 3.379883 1.582779 2.447414 2.982755 2.413516 0.000000 4.069768 2.489114 1.558423 2.572879 2.393050 1.569809 0.000000 1.254779 1.540988 2.403522 1.557318 2.380872 2.460415 2.940948 0.000000 2.993050 1.525855 3.792049 3.885142 2.666689 2.623872 3.878524 2.590522 0.000000 3.060674 3.661169 2.652421 1.547300 3.848935 3.625320 3.057134 2.553506 5.022761 0.000000 3.140839 3.545591 2.586286 1.556988 3.114333 4.401745 3.958752 2.542251 4.686873 2.513931 0.000000 4.581205 3.361520 1.102886 2.243822 2.270482 3.446353 2.246608 3.396222 4.784952 3.105966 2.772480 0.000000 3.703140 2.239165 2.254106 2.733935 1.103338 3.433150 3.420311 2.702833 2.995068 4.271571 2.827902 2.692076 0.000000 4.539617 2.224620 2.232457 3.445808 1.105126 2.668083 2.622899 3.385384 3.006463 4.754058 4.139829 2.691080 1.793761 0.000000 4.284794 2.199612 3.229486 4.012546 2.873209 1.105552 2.230618 3.423286 2.738323 4.712790 5.356118 4.112122 3.896180 2.708118 0.000000 3.205358 2.239784 3.204037 3.307970 3.374538 1.104692 2.246303 2.626781 3.046363 3.553111 4.800489 4.216881 4.310180 3.755378 1.781677 0.000000 4.344499 3.313625 2.234810 2.813053 3.388364 2.243449 1.102374 3.377147 4.708487 2.691644 4.250324 2.729488 4.343092 3.714445 2.967455 2.436517 0.000000 5.095371 3.189102 2.193344 3.529696 2.776776 2.218015 1.105178 3.929675 4.416432 4.060265 4.763846 2.508349 3.806670 2.559000 2.374819 3.012492 1.776930 0.000000 3.103732 2.185188 4.215226 4.142586 2.952848 3.580543 4.646210 2.879201 1.105072 5.411525 4.582647 5.113751 2.859584 3.389156 3.778305 4.027099 5.497898 5.200606 0.000000 4.071419 2.181352 4.229196 4.665267 2.971886 2.872900 4.120804 3.540922 1.105768 5.823688 5.509824 5.140521 3.388899 2.892598 2.547778 3.440717 5.042874 4.396894 1.791791 0.000000 2.856849 2.176946 4.472583 4.320902 3.595716 2.910726 4.352446 2.848109 1.104844 5.205515 5.223987 5.535911 3.979509 3.998753 3.051052 2.925260 5.003845 4.993279 1.777405 1.792831 0.000000 3.270085 3.663602 2.946647 2.220419 4.113051 3.200628 2.753275 2.796588 4.984181 1.103568 3.502756 3.542354 4.758726 4.888548 4.243959 2.886819 2.130831 3.761351 5.570192 5.704961 5.025083 0.000000 4.117300 4.489040 2.943868 2.195757 4.357027 4.356352 3.422218 3.519405 5.930487 1.106023 2.788024 3.001429 4.739359 5.172083 5.386878 4.395914 2.926861 4.249036 6.300106 6.658521 6.212330 1.790786 0.000000 2.870545 4.203457 3.583470 2.180322 4.573490 4.373119 4.064459 2.822750 5.383132 1.104682 2.700893 4.063985 4.836294 5.569171 5.478063 4.142467 3.716351 5.108409 5.647583 6.307177 5.425572 1.777674 1.793301 0.000000 4.146246 4.426184 2.934205 2.192752 3.774618 5.064846 4.301850 3.505352 5.675566 2.713749 1.106033 2.716614 3.532783 4.680212 6.012844 5.483804 4.446904 4.996064 5.620721 6.427497 6.244596 3.766673 2.526444 2.980013 0.000000 3.504900 3.488269 2.777466 2.230010 2.790901 4.598617 4.272091 2.842732 4.432979 3.502656 1.103860 2.910361 2.146296 3.737545 5.410955 5.173569 4.800442 4.933976 4.143849 5.167691 5.134261 4.398389 3.792965 3.748058 1.787807 0.000000 2.891677 4.045035 3.533656 2.194632 3.945573 4.984500 4.758871 2.761019 4.995632 2.770801 1.104635 3.841614 3.603707 5.023892 5.983833 5.195386 4.951672 5.665655 4.784719 5.944665 5.359780 3.767951 3.181875 2.494779 1.792706 1.786367 0.000000 C10H16O 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 0 136.1064 AuxInfo=1/0/N:10,11,9,7,6,5,3,8,4,2,1/E:(1,2)/CRV:8.3,11.1/rA:27O1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2;s3s6;s1s2s4;s2;s4;s4;s3;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5172112 1.1383688 0.9383882 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= 4851 NPrTT= 24150 LenC2= 4763 LenP2D= 17080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.59D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.971085973828 -465.073992415567 -0.102906441739 -465.179897907616 -0.105905492049 -464.463050549156 0.716847358460 -465.169331152061 -0.706280602905 -465.254752952899 -0.085421800838 -465.254766123399 -0.000013170500 -465.254822814967 -0.000056691568 -465.254824891583 -0.000002076617 -465.255031781232 -0.000206889649 -465.255032440168 -0.000000658935 -465.255032362268 0.000000077900 -465.255032457742 -0.000000095474 -465.255032461266 -0.000000003525 -465.255032461539 -0.000000000273 -465.255032461538 0.000000000001 -465.255032461545 -0.000000000007 -465.255032462 17 4.628029546543e+02 -2.428877923929e+03 8.272231913302e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090137. IVT= 81324 IEndB= 81324 NGot= 4160749568 MDV= 4109121464 LenX= 4109121464 LenY= 4109100859 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749152 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016697. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.00D-15 1.19D-09 XBig12= 1.11D+02 3.65D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 3.48D+01 1.37D+00. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 3.18D-02 2.29D-02. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 9.90D-06 2.75D-04. 36 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 4.83D-10 2.10D-06. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 2.83D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 363 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.921 -0.596 102.215 0.332 1.059 93.086 164.483 -3.676 181.202 0.148 13.018 158.842 (Enter /mnt/data/applications/G09/g09/l716.exe) PT801.900S 2017-06-12T23:46:22.000+02:00 -18.75096 -9.97396 -9.91715 -9.91624 -9.90703 -9.90211 -9.89831 -9.89666 -9.88850 -9.88525 -9.88184 -0.94555 -0.80230 -0.71792 -0.67373 -0.64597 -0.61502 -0.60106 -0.57683 -0.51721 -0.49376 -0.44633 -0.43000 -0.42195 -0.40392 -0.38985 -0.37257 -0.36478 -0.35408 -0.34842 -0.33920 -0.33174 -0.32549 -0.31239 -0.30674 -0.30563 -0.30313 -0.29329 -0.28165 -0.26924 -0.26451 -0.18704 -0.05738 0.07152 0.07663 0.09263 0.09849 0.10874 0.11413 0.12070 0.12475 0.13310 0.13943 0.14769 0.15154 0.15505 0.15986 0.17573 0.18103 0.18586 0.18953 0.19207 0.19867 0.20900 0.21407 0.22399 0.22990 0.24103 0.24770 0.25972 0.27298 0.28090 0.28733 0.29925 0.30926 0.32838 0.33306 0.34050 0.35297 0.36838 0.37770 0.39282 0.40789 0.41432 0.41925 0.43409 0.45468 0.46717 0.47472 0.49384 0.50971 0.51933 0.53630 0.55251 0.56445 0.57390 0.58250 0.60106 0.64743 0.73540 0.76424 0.81442 0.82711 0.85920 0.87320 0.90968 0.93517 0.94588 0.96519 0.98842 1.01059 1.04922 1.07011 1.08174 1.08384 1.11971 1.12772 1.13456 1.14205 1.16255 1.17526 1.20434 1.21637 1.22804 1.25183 1.29225 1.32249 1.36582 1.40367 1.48398 1.74364 22.43274 22.56947 22.57225 22.62117 22.63844 22.65616 22.66549 22.68126 22.69692 22.70677 41.57145 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.189268 0.323429 -0.203109 0.279987 -0.601982 -0.528652 -0.467963 0.034652 -0.795639 -0.760416 -0.748833 0.243901 0.243007 0.229113 0.242276 0.237258 0.221487 0.222473 0.221847 0.208277 0.235206 0.221272 0.213112 0.237566 0.217108 0.224082 0.239809 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.189268 0.323429 0.040792 0.279987 -0.129862 -0.049118 -0.024004 0.034652 -0.130308 -0.088467 -0.067833 0.00000 -4.90747139e-02 1.14567611e+00 5.45073032e-01 1.09921410e+02 -5.95756828e-01 1.02214737e+02 3.32197801e-01 1.05917755e+00 9.30861239e+01 -29.9629 -20.8288 -15.8191 -0.0004 0.0003 0.0004 77.5719 150.8100 160.0792 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 77.5509 150.7705 160.0418 179.5187 193.9872 211.2960 247.5990 277.4855 289.8425 316.9430 361.1132 409.0159 430.3782 495.1481 506.4415 581.7369 643.3551 699.0551 761.6515 814.2992 819.2781 824.0497 881.5189 883.2518 924.9766 943.9506 949.2051 956.3053 985.9435 995.2285 1006.5433 1019.7375 1061.1376 1093.6693 1110.8940 1148.6163 1159.4667 1196.7832 1209.9602 1218.2159 1236.0585 1247.7180 1257.0428 1277.9018 1309.2418 1325.0977 1370.2994 1390.0722 1392.9885 1455.5553 1462.6925 1464.4622 1470.5333 1472.2662 1477.0135 1480.6165 1487.2228 1504.2432 1655.7590 2979.1750 2980.4341 2982.7870 2998.1028 3010.6573 3016.5510 3056.2806 3057.6008 3072.1566 3073.6619 3075.7923 3078.2953 3079.0225 3083.4887 3086.5283 3090.5422 3.6176 1.1345 1.0946 2.3220 1.7324 1.3848 2.4362 3.5200 2.4159 2.3415 2.1632 2.8266 2.1355 3.0346 3.4444 3.7792 3.5219 4.8366 3.2337 1.4505 3.0740 2.5502 2.2427 2.4707 2.3092 1.7388 1.6157 1.8576 1.4352 1.4131 2.0488 1.5597 1.3196 1.2299 2.2113 1.9304 2.3968 2.0790 1.6585 2.4780 1.6376 1.5114 1.8888 1.6933 1.5637 2.5710 1.1846 1.2136 1.2300 1.0581 1.0628 1.0537 1.0606 1.0692 1.0630 1.0676 1.0740 1.0747 11.1179 1.0350 1.0363 1.0360 1.0595 1.0604 1.0647 1.1021 1.0901 1.1022 1.0997 1.1014 1.0987 1.0995 1.1030 1.0996 1.0984 0.0128 0.0152 0.0165 0.0441 0.0384 0.0364 0.0880 0.1597 0.1196 0.1386 0.1662 0.2786 0.2331 0.4383 0.5205 0.7535 0.8589 1.3926 1.1053 0.5667 1.2157 1.0203 1.0268 1.1356 1.1641 0.9128 0.8577 1.0009 0.8220 0.8246 1.2230 0.9556 0.8754 0.8667 1.6078 1.5005 1.8984 1.7544 1.4306 2.1667 1.4741 1.3863 1.7585 1.6292 1.5792 2.6597 1.3106 1.3816 1.4062 1.3208 1.3398 1.3314 1.3513 1.3655 1.3663 1.3789 1.3997 1.4327 17.9584 5.4122 5.4235 5.4309 5.6108 5.6630 5.7083 6.0656 6.0047 6.1290 6.1213 6.1391 6.1340 6.1413 6.1789 6.1718 6.1812 2.4886 0.3303 0.1345 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