Gaussian 09 GINC-KIMIK2133 CBGUSER 000074279 EM64L-G09RevD.01 6-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 152.1058 0 1 AuxInfo=1/0/N:11,12,9,10,8,6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6s7;s1;s2;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8950.inp" -scrdir="/scratch/" chk=000074279.chk nprocshared=8 mem=31GB #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 000074279 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 16 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 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 9 3 10 4 5 6 13 14 7 15 16 8 17 18 8 19 20 21 22 11 23 24 12 25 26 27 28 29 30 31 32 1.4256 1.4192 1.4269 1.4196 1.534 1.5341 1.5276 1.0931 1.1001 1.5279 1.0974 1.0956 1.5261 1.0965 1.096 1.5262 1.0961 1.0969 1.097 1.0958 1.5138 1.0928 1.0948 1.5139 1.0918 1.0946 1.0938 1.0951 1.0951 1.0937 1.0951 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 6 6 6 7 7 21 1 1 1 11 11 23 2 2 2 12 12 25 9 9 9 27 27 28 10 10 10 30 30 31 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 10 2 4 5 4 5 5 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 111.342 111.3798 109.7604 108.154 109.6183 110.1131 108.4673 110.7212 112.2903 114.0852 107.8416 110.6591 108.0405 103.3251 112.2862 110.248 111.6467 109.9582 105.3264 107.1517 111.4862 109.8523 109.4973 109.6848 109.3611 106.8454 111.588 109.6197 109.7604 109.5679 109.4025 106.7823 111.7514 109.3875 109.6606 109.3434 109.6698 106.9051 109.0122 111.6787 111.9002 105.7107 108.9902 109.3305 109.0053 111.9435 111.9015 105.4738 108.9415 109.3365 111.0492 110.5271 110.7014 108.7509 108.8151 106.8772 111.0645 110.5294 110.6843 108.7497 108.8117 106.8809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 3 3 3 10 10 10 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 1 1 1 1 1 1 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 9 9 9 3 3 3 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 4 5 11 23 24 1 4 5 12 25 26 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 -59.8449 -179.9988 59.1922 179.3928 -64.1727 58.7645 -58.9567 59.9984 -178.6991 179.3965 -64.3091 58.8329 -173.9161 59.1491 -54.9984 66.1512 -60.7836 -174.9311 -53.7958 179.2693 65.1218 172.8831 49.9013 -69.0834 -67.2857 169.7325 50.7479 53.6418 -69.34 171.6753 54.4862 -67.3166 175.6391 -176.7635 61.4338 -55.6105 -64.3147 173.8825 56.8383 -54.2395 -175.8029 67.2112 68.9053 -52.6581 -169.644 -175.9541 62.4825 -54.5034 -54.319 66.9104 -176.1481 67.5806 -171.1899 -54.2484 -175.5514 -54.3219 62.6196 54.2245 -67.0305 176.0482 175.8179 54.5629 -62.3584 -67.4335 171.3115 54.3902 179.3421 -59.8684 58.354 59.1566 179.9462 -61.8314 -58.26 62.5296 -179.248 179.3973 -59.8029 58.4148 59.036 179.8358 -61.9465 -58.2378 62.562 -179.2203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 192 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6094 LenP2D= 20700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.57D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.00546 0.00572 0.00583 0.00664 0.00718 0.01299 0.01405 0.01596 0.01969 0.02106 0.03778 0.03997 0.04261 0.04799 0.04852 0.04969 0.05117 0.05255 0.05535 0.05548 0.05560 0.05739 0.05741 0.05758 0.05791 0.05856 0.05884 0.06328 0.07660 0.08042 0.08071 0.08132 0.08141 0.08278 0.08490 0.08715 0.09790 0.11065 0.11287 0.12046 0.12097 0.13462 0.13693 0.14244 0.15806 0.15998 0.16000 0.16018 0.16047 0.16129 0.16513 0.17909 0.21265 0.21758 0.22192 0.25876 0.26318 0.27942 0.28245 0.28595 0.29496 0.29802 0.30210 0.30974 0.32014 0.33622 0.33904 0.34021 0.34039 0.34046 0.34106 0.34124 0.34148 0.34188 0.34215 0.34219 0.34229 0.34244 0.34283 0.34380 0.34407 0.34446 0.34552 0.34587 0.36381 0.38985 0.42099 0.42803 0.48714 RFO step: Lambda=-1.94202511D-08. 1 2 0.00051041 0.00000019 0.00000014 0.00000003 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 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 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 2.78054 2.79454 2.78871 2.79123 2.91385 2.91594 2.92028 2.08816 2.09075 2.92539 2.09345 2.08841 2.92468 2.09467 2.09192 2.92274 2.09243 2.09100 2.09817 2.09213 2.89003 2.09692 2.09439 2.89062 2.09823 2.09396 2.08976 2.08650 2.08634 2.08971 2.08639 2.08642 2.02073 2.02394 1.92373 1.82273 1.97508 1.97489 1.82091 1.95063 1.94802 1.91304 1.87209 1.94641 1.91955 1.86126 1.94993 1.87869 1.90744 1.92426 1.91718 1.88482 1.93714 1.91211 1.91288 1.90270 1.92792 1.86979 1.94818 1.91092 1.89385 1.92665 1.90811 1.87435 1.93531 1.90530 1.92378 1.91043 1.92120 1.86646 1.86595 1.91491 1.91020 1.93130 1.94748 1.89385 1.86594 1.91743 1.91091 1.92954 1.94737 1.89263 1.92776 1.93198 1.92885 1.89467 1.89299 1.88643 1.92728 1.93205 1.92966 1.89445 1.89262 1.88661 -1.06887 3.08787 0.96254 2.88023 -1.30786 0.76835 -1.06345 0.97013 3.09415 2.87494 -1.31387 0.76279 -3.09031 1.02764 -0.98663 1.10049 -1.06474 -3.07900 -0.94895 -3.11417 1.15474 2.98240 0.86745 -1.17538 -1.20947 2.95877 0.91594 0.93052 -1.18443 3.05592 0.97357 -1.12852 3.10778 3.11989 1.01780 -1.02909 -1.10211 3.07898 1.03210 -0.94232 -3.08094 1.16150 1.14598 -0.99264 -3.03339 -3.06209 1.08247 -0.95828 -0.97959 1.12652 -3.11149 1.12807 -3.04901 -1.00383 -3.10503 -0.99893 1.04625 0.96623 -1.13683 3.09964 3.09582 0.99276 -1.05396 -1.12922 3.05090 1.00419 3.10921 -1.07501 1.01437 1.02466 3.12363 -1.07018 -1.08595 1.01302 3.10240 3.11125 -1.07351 1.01666 1.02466 3.12309 -1.06992 -1.08311 1.01531 3.10548 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00002 -0.00004 0.00001 0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00003 0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00006 -0.00004 0.00001 0.00006 -0.00002 0.00005 -0.00002 -0.00007 -0.00003 0.00003 0.00002 0.00008 -0.00001 -0.00005 -0.00004 0.00002 0.00006 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00004 0.00006 -0.00010 -0.00003 0.00002 0.00000 0.00009 0.00001 -0.00009 0.00000 -0.00003 -0.00005 0.00002 0.00000 0.00006 0.00001 -0.00006 -0.00002 0.00002 0.00001 0.00006 0.00012 0.00010 0.00006 0.00011 0.00017 0.00007 -0.00025 -0.00031 -0.00022 -0.00021 -0.00011 -0.00020 0.00004 0.00008 0.00003 0.00011 0.00014 0.00010 0.00006 0.00009 0.00005 -0.00008 -0.00007 -0.00004 -0.00016 -0.00015 -0.00012 -0.00007 -0.00006 -0.00003 -0.00001 0.00003 0.00000 -0.00010 -0.00007 -0.00009 0.00003 0.00006 0.00004 0.00003 0.00003 0.00000 -0.00003 -0.00003 -0.00006 0.00004 0.00004 0.00001 -0.00006 -0.00005 -0.00003 -0.00010 -0.00008 -0.00006 -0.00009 -0.00007 -0.00005 0.00006 0.00004 0.00002 0.00006 0.00003 0.00002 0.00008 0.00006 0.00005 -0.00006 -0.00005 -0.00003 -0.00011 -0.00011 -0.00008 -0.00006 -0.00005 -0.00003 -0.00006 -0.00007 -0.00006 -0.00012 -0.00013 -0.00011 -0.00007 -0.00008 -0.00007 0.00008 -0.00010 0.00002 -0.00006 0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00004 0.00009 -0.00001 -0.00011 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00004 -0.00007 0.00006 -0.00005 0.00000 0.00005 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00004 0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00006 0.00006 -0.00002 0.00000 -0.00008 0.00004 0.00001 0.00007 -0.00005 -0.00006 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00006 0.00001 0.00000 -0.00001 0.00002 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0.00001 0.00006 0.00003 -0.00005 -0.00009 0.00006 -0.00003 0.00009 -0.00003 -0.00006 -0.00006 0.00003 0.00000 0.00012 -0.00009 0.00001 -0.00009 0.00003 0.00011 0.00003 -0.00003 -0.00003 0.00005 -0.00001 0.00002 0.00000 -0.00003 0.00004 -0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00005 0.00010 0.00005 0.00002 0.00006 -0.00018 0.00001 0.00003 0.00007 0.00004 -0.00005 -0.00009 0.00003 -0.00005 -0.00006 0.00002 0.00000 0.00007 0.00004 -0.00012 -0.00001 0.00002 -0.00001 0.00008 -0.00046 -0.00051 -0.00053 0.00041 0.00047 0.00034 -0.00017 -0.00018 -0.00006 -0.00072 -0.00065 -0.00070 0.00017 0.00019 0.00011 0.00013 0.00016 0.00007 0.00007 0.00009 0.00001 -0.00006 -0.00004 -0.00003 -0.00009 -0.00007 -0.00007 0.00001 0.00003 0.00004 -0.00007 -0.00002 -0.00003 -0.00015 -0.00010 -0.00011 0.00002 0.00007 0.00006 -0.00011 -0.00013 -0.00017 -0.00014 -0.00016 -0.00020 -0.00002 -0.00004 -0.00008 -0.00011 -0.00012 -0.00010 -0.00017 -0.00019 -0.00016 -0.00016 -0.00018 -0.00015 0.00021 0.00023 0.00022 0.00025 0.00027 0.00026 0.00027 0.00029 0.00027 -0.00022 -0.00020 -0.00020 -0.00032 -0.00031 -0.00030 -0.00015 -0.00014 -0.00013 -0.00031 -0.00033 -0.00032 -0.00037 -0.00039 -0.00038 -0.00024 -0.00027 -0.00025 2.78063 2.79440 2.78875 2.79112 2.91388 2.91597 2.92028 2.08813 2.09071 2.92534 2.09346 2.08840 2.92470 2.09467 2.09191 2.92274 2.09242 2.09100 2.09816 2.09212 2.89004 2.09696 2.09442 2.89064 2.09824 2.09401 2.08975 2.08647 2.08633 2.08970 2.08637 2.08641 2.02074 2.02400 1.92375 1.82268 1.97499 1.97495 1.82089 1.95072 1.94799 1.91298 1.87203 1.94645 1.91954 1.86138 1.94984 1.87870 1.90735 1.92429 1.91729 1.88485 1.93711 1.91208 1.91293 1.90269 1.92794 1.86980 1.94815 1.91096 1.89384 1.92665 1.90809 1.87436 1.93529 1.90530 1.92379 1.91042 1.92120 1.86647 1.86591 1.91501 1.91025 1.93133 1.94754 1.89367 1.86595 1.91746 1.91098 1.92957 1.94732 1.89254 1.92779 1.93192 1.92879 1.89469 1.89299 1.88650 1.92732 1.93193 1.92965 1.89447 1.89261 1.88669 -1.06933 3.08736 0.96201 2.88064 -1.30739 0.76869 -1.06362 0.96995 3.09410 2.87422 -1.31453 0.76209 -3.09015 1.02783 -0.98652 1.10063 -1.06458 -3.07893 -0.94888 -3.11408 1.15475 2.98235 0.86741 -1.17541 -1.20956 2.95869 0.91587 0.93053 -1.18441 3.05596 0.97350 -1.12854 3.10774 3.11974 1.01770 -1.02920 -1.10209 3.07905 1.03215 -0.94243 -3.08107 1.16133 1.14584 -0.99280 -3.03359 -3.06212 1.08242 -0.95836 -0.97969 1.12639 -3.11159 1.12791 -3.04919 -1.00399 -3.10519 -0.99910 1.04610 0.96644 -1.13660 3.09986 3.09607 0.99303 -1.05370 -1.12895 3.05119 1.00446 3.10899 -1.07521 1.01417 1.02434 3.12332 -1.07048 -1.08610 1.01288 3.10226 3.11095 -1.07384 1.01635 1.02430 3.12269 -1.07031 -1.08335 1.01504 3.10523 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.001862 0.000510 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.048931e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 9 3 10 4 5 6 13 14 7 15 16 8 17 18 8 19 20 21 22 11 23 24 12 25 26 27 28 29 30 31 32 1.4714 1.4788 1.4757 1.4771 1.5419 1.5431 1.5453 1.105 1.1064 1.5481 1.1078 1.1051 1.5477 1.1085 1.107 1.5466 1.1073 1.1065 1.1103 1.1071 1.5293 1.1096 1.1083 1.5297 1.1103 1.1081 1.1059 1.1041 1.104 1.1058 1.1041 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 4 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 6 6 6 7 7 21 1 1 1 11 11 23 2 2 2 12 12 25 9 9 9 27 27 28 10 10 10 30 30 31 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 10 2 4 5 4 5 5 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 115.7795 115.9633 110.2213 104.4347 113.1637 113.1531 104.3306 111.7627 111.6136 109.6091 107.2628 111.5213 109.9819 106.6422 111.7226 107.6412 109.288 110.252 109.8464 107.9923 110.99 109.5559 109.6 109.0167 110.4617 107.1312 111.6227 109.4875 108.5099 110.3887 109.3268 107.3922 110.885 109.1656 110.2243 109.4593 110.0766 106.9402 106.9113 109.7161 109.4464 110.6554 111.5824 108.5095 106.9103 109.8605 109.487 110.5543 111.5761 108.4397 110.4527 110.6943 110.5148 108.5565 108.4604 108.0846 110.4248 110.6984 110.5613 108.5437 108.4392 108.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 3 3 3 10 10 10 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 1 1 1 1 1 1 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 3 3 9 9 9 3 3 3 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 4 5 11 23 24 1 4 5 12 25 26 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -61.2419 176.9222 55.1496 165.0252 -74.9346 44.023 -60.9313 55.5842 177.2818 164.7217 -75.2793 43.7048 -177.0619 58.8796 -56.5295 63.0536 -61.0048 -176.4139 -54.3706 -178.429 66.1619 170.8792 49.7014 -67.3441 -69.2973 169.525 52.4794 53.3147 -67.8631 175.0914 55.7815 -64.6595 178.0626 178.7567 58.3157 -58.9622 -63.1463 176.4127 59.1348 -53.9907 -176.5248 66.5489 65.66 -56.874 -173.8003 -175.445 62.0209 -54.9054 -56.1261 64.5447 -178.2754 64.6339 -174.6953 -57.5154 -177.905 -57.2342 59.9457 55.3609 -65.1358 177.5963 177.3773 56.8807 -60.3872 -64.6996 174.8037 57.5358 178.1445 -61.5934 58.1191 58.7088 178.9709 -61.3167 -62.2201 58.042 177.7544 178.2616 -61.5077 58.2506 58.709 178.9396 -61.3021 -62.0578 58.1728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:11,12,9,10,8,6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6s7;s1;s2;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333204 0.000000 1.425632 1.426868 0.000000 2.397562 2.427844 1.533990 0.000000 2.419575 2.403333 1.534059 2.524224 0.000000 3.765912 3.007117 2.542494 1.527587 2.952299 0.000000 3.780121 2.989066 2.542781 2.950936 1.527938 2.526716 0.000000 4.235835 3.575034 2.968128 2.523929 2.525803 1.526087 1.526156 0.000000 1.419219 2.765070 2.349317 3.685453 2.813657 4.886748 4.267808 5.117548 0.000000 2.757835 1.419618 2.351198 2.833434 3.690139 3.578867 4.291586 4.568603 3.310835 0.000000 2.388612 4.142017 3.677360 4.780448 4.196077 6.142231 5.699235 6.454902 1.513780 4.353012 0.000000 4.138075 2.388914 3.679134 4.214245 4.786605 4.632935 5.161933 5.551704 4.359408 1.513882 5.352708 0.000000 2.705852 2.755074 2.217360 1.093130 3.504727 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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 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13228 0.85937 0.93387 0.93596 1.02315 1.29875 1.13641 0.18533 0.42280 0.33723 1.13228 0.85940 0.93415 0.93164 1.28238 1.01424 1.16158 0.42150 0.16386 0.36578 1.17452 0.81383 0.76318 0.39951 0.80109 0.79325 0.87967 -0.03801 -0.05999 0.02666 1.17420 0.81414 0.72107 0.65107 0.87644 0.93180 0.88994 0.08853 0.25201 0.17065 1.17420 0.81414 0.72290 0.63137 0.89230 0.89486 0.91140 0.11786 0.18829 0.17862 1.17424 0.81425 0.72326 0.61147 0.87032 0.90205 0.90851 0.07872 0.16559 0.13115 1.17424 0.81422 0.72262 0.61972 0.86199 0.92684 0.89251 0.07770 0.17917 0.14551 1.17425 0.81425 0.72485 0.60650 0.90104 0.89634 0.88061 0.15587 0.15653 0.09069 1.17427 0.81419 0.74254 0.58503 0.84070 0.95905 0.83813 0.03561 0.15091 0.09964 1.17428 0.81419 0.74331 0.57968 0.93019 0.82363 0.88251 0.15415 0.03500 0.10532 1.17419 0.81430 0.72672 0.67135 0.88904 0.92586 0.91862 0.15414 0.23026 0.20148 1.17419 0.81430 0.72684 0.67074 0.93075 0.89112 0.91157 0.23467 0.15961 0.19158 0.51975 0.24299 0.51448 0.26343 0.51515 0.25708 0.51873 0.25925 0.51757 0.27006 0.51975 0.27911 0.51987 0.28496 0.51639 0.25821 0.51896 0.28852 0.52022 0.27290 0.52537 0.27487 0.52049 0.26712 0.52548 0.28058 0.52016 0.26211 0.51363 0.28029 0.51377 0.26544 0.51337 0.26177 0.51356 0.27945 0.51376 0.26443 0.51341 0.26341 -0.0902 0.0829 -0.1450 0.1898 -72.8184 -72.3464 -77.0825 1.0211 -2.4382 3.5135 1.2641 1.7360 -3.0001 1.0211 -2.4382 3.5135 1.6188 -1.0599 1.8631 1.0788 -1.4473 -3.8942 -4.6143 -1.4910 1.7408 3.8818 -1753.0451 -1048.4591 -396.9708 -5.5301 -4.6748 8.4138 2.9890 -3.2156 1.3687 -464.5487 -355.6317 -242.3054 4.5920 4.2326 2.2304 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 0 152.1058 AuxInfo=1/0/N:11,12,9,10,8,6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6s7;s1;s2;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417398 0.000000 1.471397 1.475719 0.000000 2.381955 2.518871 1.541941 0.000000 2.516390 2.384533 1.543051 2.553996 0.000000 3.784680 3.063008 2.553640 1.545345 2.986459 0.000000 3.873219 2.969071 2.558448 2.980260 1.548050 2.548353 0.000000 4.297959 3.611043 2.988283 2.548887 2.559908 1.547677 1.546647 0.000000 1.478807 2.967341 2.498905 3.770789 3.005572 5.034191 4.496531 5.306329 0.000000 2.968180 1.477054 2.503592 3.015094 3.773125 3.644113 4.306895 4.629651 3.595391 0.000000 2.416920 4.199768 3.770174 4.768408 4.473336 6.191553 5.972966 6.642549 1.529339 4.404831 0.000000 4.199579 2.415762 3.774039 4.482521 4.767985 4.895900 5.178027 5.724558 4.402276 1.529651 5.130211 0.000000 2.603309 2.787557 2.177672 1.105007 3.506310 2.204995 3.990421 3.519983 4.026197 2.701965 4.752687 4.216406 0.000000 2.547652 3.438583 2.148061 1.106380 2.812702 2.186477 3.374679 2.819797 3.939662 4.001902 4.809510 5.489070 1.773523 0.000000 2.671480 3.341134 2.155070 2.833851 1.107807 3.415100 2.193388 2.858833 3.175173 4.618157 4.491069 5.730097 3.825173 2.641195 0.000000 2.831183 2.546345 2.174606 3.502111 1.105139 3.972755 2.186191 3.513337 2.751579 3.976788 4.270341 4.681438 4.330233 3.819412 1.790224 0.000000 4.150018 2.768234 2.834825 2.182542 3.385738 1.108452 2.818078 2.177603 5.281091 3.154935 6.458034 4.193229 2.531855 3.099112 4.081865 4.182989 0.000000 4.561020 4.072007 3.507742 2.182026 3.993717 1.106996 3.512772 2.195131 5.915763 4.422832 6.949061 5.704008 2.535891 2.514368 4.247903 5.025670 1.782411 0.000000 4.681738 3.951364 3.510611 3.981339 2.183152 3.512480 1.107267 2.193494 5.116466 5.346652 6.608397 6.117759 5.033639 4.193802 2.505635 2.531440 3.831745 4.360788 0.000000 4.232821 2.661198 2.839314 3.389863 2.169893 2.822207 1.106512 2.179282 4.750896 3.926607 6.239665 4.531848 4.227099 4.055287 3.092028 2.469987 2.639625 3.833961 1.784058 0.000000 4.458041 4.344737 3.391157 2.821474 2.843434 2.180911 2.183816 1.110304 5.492992 5.374061 6.746113 6.586885 3.833076 2.639585 2.695027 3.856985 3.091123 2.506875 2.507263 3.094244 0.000000 5.361633 4.380135 3.995833 3.511014 3.518269 2.192178 2.189379 1.107105 6.337572 5.324409 7.702548 6.273848 4.368793 3.832770 3.867044 4.350866 2.501873 2.538886 2.537579 2.502656 1.781792 0.000000 2.127287 3.558429 2.888363 4.177302 2.818823 5.322309 4.342542 5.283795 1.109641 4.472530 2.183441 5.260735 4.663143 4.169312 2.737219 2.415953 5.688656 6.224024 4.741007 4.747608 5.336040 6.308311 0.000000 2.122857 2.537222 2.654256 4.087122 3.135258 5.159385 4.456072 5.433326 1.108306 3.146547 2.194124 3.620726 4.312388 4.512930 3.630768 2.641401 5.181276 6.130352 5.096850 4.453582 5.820571 6.371302 1.800137 0.000000 3.562680 2.128113 2.898000 2.835469 4.186585 3.175490 4.435490 4.402615 4.475656 1.110334 5.266143 2.182954 2.339980 3.882605 4.990956 4.615612 2.558921 3.758565 5.527390 4.060874 5.180667 4.977786 5.309120 4.167045 0.000000 2.538942 2.121672 2.657360 3.143762 4.088694 4.153242 4.919011 5.200219 3.149072 1.108076 3.626003 2.194143 2.630878 3.936429 4.744748 4.290652 3.896184 4.841499 5.942902 4.730355 5.775295 6.020932 4.167235 2.898293 1.799722 0.000000 3.392532 4.922358 4.635966 5.770575 5.134271 7.136837 6.640251 7.471453 2.178012 5.177089 1.105855 5.664498 5.809024 5.825510 5.156130 4.720454 7.359146 7.950821 7.171816 6.859253 7.586733 8.512395 2.521354 2.557090 6.128688 4.461186 0.000000 2.683146 4.177218 3.976808 4.823286 4.977223 6.254539 6.381451 6.935876 2.179771 4.001407 1.104127 4.654550 4.563628 5.004593 5.142922 4.858202 6.402008 6.953948 7.144320 6.529146 7.139608 7.965567 3.103218 2.533370 4.826821 3.064787 1.794201 0.000000 2.651668 4.837541 4.103034 4.853866 4.762753 6.345552 6.277461 6.783436 2.177437 5.076550 1.104045 5.995544 4.845238 4.650127 4.535986 4.730248 6.776711 6.988062 6.875750 6.708978 6.714534 7.879309 2.538115 3.108329 5.800377 4.249147 1.793052 1.787406 0.000000 4.921580 3.390961 4.639778 5.145517 5.770777 5.575818 6.176049 6.573234 5.174000 2.177913 5.664016 1.105828 4.667656 6.143391 6.689678 5.742974 4.833023 6.249106 7.152298 5.538569 7.427668 7.090876 6.123223 4.455022 2.520015 2.555680 6.198317 5.000945 6.505399 0.000000 4.175778 2.681697 3.977988 4.983060 4.818357 5.556976 5.430394 6.212728 3.997091 2.180055 4.652657 1.104070 4.821374 5.896086 5.747565 4.496318 4.969331 6.455007 6.269564 4.822960 7.015273 6.835797 4.820106 3.058155 3.103143 2.534290 4.999772 4.242190 5.632589 1.793989 0.000000 4.838912 2.652724 4.109384 4.772845 4.856455 4.847862 4.951587 5.527837 5.075141 2.178331 5.996146 1.104085 4.659721 5.836345 5.908477 4.757169 3.991047 5.673282 5.828426 4.122853 6.499277 5.905238 5.795627 4.245344 2.537864 3.108795 6.506126 5.635017 6.855612 1.792823 1.787510 0.000000 1.1112776 0.6728598 0.5234905 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= 158 158 158 158 158 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6081 LenP2D= 20553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.79D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.439447638749 -542.539521396008 -0.100073757259 -542.760728294896 -0.221206898888 -542.761555136447 -0.000826841551 -542.764679534872 -0.003124398425 -542.764743664769 -0.000064129898 -542.764753752509 -0.000010087739 -542.764846708903 -0.000092956394 -542.764846884611 -0.000000175708 -542.764846921176 -0.000000036565 -542.764846964888 -0.000000043713 -542.764846968135 -0.000000003246 -542.764846968221 -0.000000000086 -542.764846968225 -0.000000000005 -542.764846968234 -0.000000000009 -542.764846968 15 5.408942863371e+02 -2.897114234166e+03 9.976734533886e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137854. IVT= 97654 IEndB= 97654 NGot= 4160749568 MDV= 4077698275 LenX= 4077698275 LenY= 4077672234 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.54893325e-02 3.26083076e-02 -5.70408616e-02 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 8 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 1 1 1 1 0.004371778 -0.002787904 0.026828645 -0.007015207 0.002275131 -0.026112043 -0.026530747 -0.014096916 0.008266626 -0.004013339 -0.015953322 0.011759910 -0.008683190 0.004805842 -0.014190326 -0.000519449 0.003184661 0.000802583 -0.005339564 0.000508977 0.000729544 -0.005435874 0.000893888 -0.001905448 0.031815825 -0.015177608 -0.011050384 0.012061895 0.034469475 0.003339480 0.003595056 0.001871239 0.010496152 0.000728673 0.000214687 -0.011624722 0.006490516 0.005291632 0.000218564 0.000589439 -0.006990158 0.000526109 0.001569651 -0.002646073 0.006534733 0.007470362 0.000614896 -0.001857304 0.000402043 0.006475652 -0.004337209 -0.003254274 0.001898751 0.006354411 -0.002192518 -0.005393513 -0.004793956 0.001896752 0.005466564 -0.003213565 -0.001212368 -0.006836473 0.004557815 -0.007419918 0.001577842 -0.001846591 -0.006572609 -0.003324066 -0.008187858 -0.002744999 0.007015354 -0.006439181 -0.005160655 -0.002120437 0.010794281 0.004793874 -0.006071609 0.005938647 0.004306831 -0.001414388 -0.005248849 0.004354920 0.004490176 0.003494306 -0.000893033 -0.005910525 0.002458036 0.002962156 0.004649679 0.004174507 0.005123793 -0.000044925 -0.005020800 -0.005545817 0.003063468 -0.001446113 0.034469475 0.008857261 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -542.785193636191 -542.785203404153 -0.000009767963 -542.785203286837 0.000000117317 -542.785203465948 -0.000000179112 -542.785203467770 -0.000000001822 -542.785203468288 -0.000000000517 -542.785203468332 -0.000000000044 -542.785203468324 0.000000000008 -542.785203468 8 5.399558512062e+02 -2.863754785061e+03 9.817439409581e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137854. IVT= 97654 IEndB= 97654 NGot= 4160749568 MDV= 4077698275 LenX= 4077698275 LenY= 4077672234 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.751251 -18.750319 -9.985998 -9.932514 -9.931313 -9.885745 -9.885432 -9.884829 -9.884250 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0.883910 0.923290 0.935159 0.947213 0.971025 0.974998 1.002003 1.016991 1.019518 1.053429 1.074214 1.074705 1.086559 1.096695 1.114225 1.118179 1.129453 1.140546 1.149665 1.158836 1.178416 1.185326 1.196434 1.217444 1.247156 1.276940 1.301482 1.309997 1.383417 1.410478 1.472444 1.794202 1.851035 22.440834 22.524138 22.541890 22.592961 22.616250 22.634074 22.644793 22.658914 22.678901 22.702969 41.588713 41.618280 29.116969 29.116602 15.962243 15.959614 15.959567 15.958419 15.956059 15.955900 15.958550 15.958050 15.956642 15.956641 2.335049 2.638322 1.394108 1.471468 1.482370 1.446493 1.567711 1.396193 1.520762 1.465374 1.454710 1.382829 1.422905 1.170441 0.956962 1.073706 1.061092 1.043573 1.269698 1.160550 1.109236 1.329826 1.147477 1.277133 1.213097 1.357304 1.369191 1.116219 1.221981 1.664706 1.304065 1.416962 1.373916 2.061261 2.202793 2.283187 1.872206 1.795739 1.221411 1.260355 1.196006 1.211234 1.147740 1.129003 1.183128 1.195262 1.636409 0.986498 1.145617 1.252315 1.126402 1.222013 1.249280 1.303595 1.207250 1.279741 1.380083 1.326360 1.183760 1.219682 1.468499 1.276460 1.262711 1.449296 1.209644 1.847027 1.336846 1.403304 1.444765 1.394599 1.325628 1.478143 1.159184 1.482421 1.267241 1.614873 1.704595 1.674675 1.915899 1.850674 1.718680 1.736238 2.199806 2.219731 1.672406 2.688526 2.816043 2.106866 1.922983 2.364709 2.295285 2.178760 2.326435 1.996143 1.993917 1.918196 1.994720 1.991774 1.836419 2.626130 2.559199 3.018348 2.804366 2.942147 3.089108 2.840752 2.973915 2.959363 2.993507 2.963363 2.969327 2.919063 2.882719 2.563093 2.598032 2.563673 2.713876 2.688208 2.641379 2.827294 2.688802 2.618906 2.689161 2.831980 2.811151 2.742881 2.838662 2.806955 2.667907 2.680904 3.005555 2.840741 3.046386 2.945201 5.411574 5.389000 57.413353 57.405453 57.412212 57.410831 57.411191 57.382991 57.382535 57.378981 57.374138 57.389334 105.845783 105.839362 5.399558512062D+02 PT1242.900S Tue Jun 6 18:28:24 2017 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 O 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 H H H H -0.265154 -0.266806 0.446312 -0.569860 -0.525948 -0.379562 -0.414517 -0.400930 -0.240081 -0.242257 -0.705970 -0.705370 0.237260 0.222090 0.227775 0.222025 0.212364 0.201140 0.195169 0.225406 0.192519 0.206882 0.199755 0.212384 0.193937 0.217729 0.206088 0.220783 0.224859 0.206985 0.221812 0.223181 0.00000 -9.88575 -9.88543 -9.88483 -9.88425 -9.88316 -9.88192 -9.88081 -0.94692 -0.89043 -0.74176 -0.68763 -0.67392 -0.66275 -0.63602 -0.56138 -0.55440 -0.53195 -0.51316 -0.48100 -0.44803 -0.43268 -0.41246 -0.39919 -0.39413 -0.38965 -0.36197 -0.36028 -0.34840 -0.34043 -0.33264 -0.33097 -0.32232 -0.31384 -0.31010 -0.30639 -0.29478 -0.28177 -0.27530 -0.26608 -0.26499 -0.23234 -0.20757 -0.20154 0.07080 0.07909 0.08331 0.09103 0.10591 0.10794 0.11658 0.11764 0.12165 0.13128 0.14416 0.15137 0.15633 0.16421 0.17095 0.17215 0.17613 0.18010 0.18332 0.18368 0.18982 0.19128 0.19390 0.19858 0.20401 0.21467 0.22200 0.22276 0.22699 0.24041 0.24749 0.25230 0.27664 0.28472 0.28758 0.29090 0.29654 0.31129 0.31934 0.32560 0.32736 0.33770 0.35427 0.35674 0.36893 0.37425 0.39775 0.40882 0.42250 0.43603 0.44622 0.46479 0.48530 0.49389 0.49490 0.51965 0.53034 0.54290 0.58068 0.62142 0.69417 0.71604 0.74757 0.81093 0.84273 0.86244 0.86756 0.88391 0.92329 0.93516 0.94721 0.97103 0.97500 1.00200 1.01699 1.01952 1.05343 1.07421 1.07470 1.08656 1.09670 1.11422 1.11818 1.12945 1.14055 1.14966 1.15884 1.17842 1.18533 1.19643 1.21744 1.24716 1.27694 1.30148 1.31000 1.38342 1.41048 1.47244 1.79420 1.85103 22.44083 22.52414 22.54189 22.59296 22.61625 22.63407 22.64479 22.65891 22.67890 22.70297 41.58871 41.61828 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75125 -18.75032 -9.98600 -9.93251 -9.93131 -9.88575 -9.88543 -9.88483 -9.88425 -9.88316 -9.88192 -9.88081 -0.94692 -0.89043 -0.74176 -0.68763 -0.67392 -0.66275 -0.63602 -0.56138 -0.55440 -0.53195 -0.51316 -0.48100 -0.44803 -0.43268 -0.41246 -0.39919 -0.39413 -0.38965 -0.36197 -0.36028 -0.34840 -0.34043 -0.33264 -0.33097 -0.32232 -0.31384 -0.31010 -0.30639 -0.29478 -0.28177 -0.27530 -0.26608 -0.26499 -0.23234 -0.20757 -0.20154 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13239 0.85930 0.93927 0.94490 1.00301 1.28350 1.12343 0.21431 0.43832 0.36035 1.13240 0.85933 0.93983 0.93828 1.28181 0.98367 1.14463 0.44980 0.18468 0.38359 1.17466 0.81384 0.76448 0.42912 0.77822 0.74964 0.89150 -0.00668 -0.02418 0.04595 1.17426 0.81416 0.72224 0.65148 0.87176 0.92557 0.87855 0.08327 0.23247 0.15716 1.17426 0.81416 0.72360 0.64089 0.88224 0.89308 0.89835 0.09783 0.18152 0.16812 1.17429 0.81427 0.72220 0.62832 0.86140 0.89551 0.89917 0.08230 0.16625 0.12964 1.17429 0.81424 0.72220 0.63465 0.85098 0.92291 0.88270 0.07638 0.18731 0.13246 1.17431 0.81427 0.72341 0.62649 0.89339 0.89403 0.86432 0.15614 0.16499 0.08174 1.17441 0.81421 0.74396 0.60643 0.80160 0.94933 0.83217 0.03074 0.16609 0.10784 1.17441 0.81422 0.74446 0.60276 0.91341 0.80031 0.86913 0.15398 0.04507 0.10912 1.17424 0.81433 0.72619 0.68495 0.87581 0.92825 0.90896 0.14563 0.23736 0.19466 1.17424 0.81433 0.72635 0.68444 0.92108 0.89369 0.89804 0.22521 0.17430 0.17858 0.51492 0.25696 0.51114 0.26665 0.51132 0.28198 0.51424 0.26509 0.51270 0.28330 0.51504 0.28879 0.51487 0.29445 0.51146 0.26666 0.51343 0.29982 0.51516 0.28281 0.51747 0.28427 0.51366 0.27382 0.51719 0.28942 0.51345 0.27098 0.50848 0.28880 0.50953 0.27048 0.50896 0.26470 0.50842 0.28847 0.50946 0.26962 0.50908 0.26580 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 O 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 H H H H -0.298777 -0.298014 0.383453 -0.510918 -0.474055 -0.373348 -0.398126 -0.393081 -0.226773 -0.226869 -0.690379 -0.690261 0.228120 0.222208 0.206700 0.220662 0.203999 0.196171 0.190681 0.221879 0.186751 0.202037 0.198260 0.212523 0.193384 0.215567 0.202717 0.219996 0.226341 0.203116 0.220917 0.225116 0.00000 5.30622740e-02 8.27156673e-02 -5.55872195e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1349 0.2102 -0.1413 0.2870 -72.0216 -72.1384 -76.9451 0.9289 -2.2824 3.2200 1.6801 1.5633 -3.2434 0.9289 -2.2824 3.2200 7.5847 3.8914 2.3282 3.2905 -2.4993 -3.2576 -2.5752 -0.7551 1.1359 3.6431 -1858.2390 -1008.6820 -438.5488 -29.5890 -1.7294 -8.6331 14.4411 1.5433 15.3774 -475.5218 -382.8333 -243.4327 8.9141 5.0927 -3.8857 0 -542.7852035 3.818E-9 1.381E-5 1.2491423,1.1622566,-2.4113989,0.690605,-1.6968893,2.3939985 C01 [X(C10H20O2)] 0.0530623 0.0827157 -0.0555872 @ 0.000070275 -0.000006265 -0.000005475 0.000001244 0.000033576 0.000009408 -0.000041489 0.000008501 -0.000018593 -0.000000482 -0.000003046 0.000037231 -0.000002110 -0.000012713 -0.000021808 0.000001554 -0.000003025 0.000013537 0.000010822 -0.000008312 0.000003274 -0.000004838 -0.000005889 -0.000001335 -0.000033706 0.000004722 0.000045810 -0.000019009 -0.000028837 -0.000028122 0.000008490 0.000001302 0.000002977 0.000004326 0.000014302 -0.000002916 -0.000000333 -0.000004336 -0.000012806 0.000000275 0.000003438 -0.000013091 -0.000000057 -0.000000194 -0.000001184 0.000005037 0.000003335 0.000008292 0.000001877 -0.000003775 0.000001845 0.000001689 -0.000001138 -0.000004813 0.000000212 0.000006351 0.000003550 0.000001239 0.000000000 0.000004617 0.000005879 -0.000000010 0.000000589 0.000003212 -0.000007396 0.000002263 0.000001446 0.000003601 -0.000020545 -0.000000712 -0.000000606 -0.000011182 0.000003648 0.000001321 0.000002458 0.000004975 0.000002864 0.000008839 -0.000001689 0.000003409 0.000001882 -0.000005445 0.000000177 -0.000010424 -0.000001200 0.000002197 -0.000006991 -0.000007731 -0.000001121 -0.000004725 -0.000004710 -0.000003373 0.000011826 -0.000002692 0.000000940 0.000005612 152.1058 AuxInfo=1/0/N:11,12,9,10,8,6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6s7;s1;s2;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000074279 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,9,10,8,6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6s7;s1;s2;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10003.inp" -scrdir="/scratch/" chk=000074279-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 000074279 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 16 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 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000247 0.000048 0.048718 0.011824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.460337e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 799.2697249517 160 368 160 48 48 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 32 32 32 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 0 152.1058 AuxInfo=1/0/N:11,12,9,10,8,6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6s7;s1;s2;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417398 0.000000 1.471397 1.475720 0.000000 2.381955 2.518871 1.541941 0.000000 2.516390 2.384534 1.543051 2.553996 0.000000 3.784681 3.063008 2.553641 1.545345 2.986459 0.000000 3.873219 2.969072 2.558449 2.980261 1.548051 2.548353 0.000000 4.297959 3.611044 2.988283 2.548888 2.559907 1.547677 1.546647 0.000000 1.478807 2.967341 2.498906 3.770790 3.005573 5.034192 4.496532 5.306330 0.000000 2.968180 1.477054 2.503592 3.015094 3.773125 3.644114 4.306896 4.629651 3.595391 0.000000 2.416920 4.199768 3.770174 4.768407 4.473336 6.191553 5.972967 6.642548 1.529339 4.404831 0.000000 4.199580 2.415761 3.774039 4.482522 4.767985 4.895900 5.178027 5.724558 4.402277 1.529651 5.130211 0.000000 2.603309 2.787557 2.177673 1.105007 3.506310 2.204996 3.990422 3.519983 4.026198 2.701965 4.752686 4.216406 0.000000 2.547653 3.438584 2.148061 1.106380 2.812702 2.186477 3.374680 2.819798 3.939663 4.001902 4.809510 5.489070 1.773524 0.000000 2.671480 3.341134 2.155070 2.833851 1.107807 3.415100 2.193388 2.858832 3.175173 4.618158 4.491070 5.730097 3.825173 2.641195 0.000000 2.831183 2.546346 2.174606 3.502111 1.105139 3.972755 2.186191 3.513336 2.751580 3.976788 4.270341 4.681438 4.330233 3.819412 1.790224 0.000000 4.150018 2.768234 2.834825 2.182542 3.385737 1.108452 2.818078 2.177603 5.281092 3.154935 6.458034 4.193229 2.531855 3.099112 4.081865 4.182988 0.000000 4.561020 4.072007 3.507742 2.182026 3.993717 1.106995 3.512772 2.195131 5.915764 4.422832 6.949061 5.704008 2.535891 2.514368 4.247903 5.025670 1.782411 0.000000 4.681738 3.951365 3.510611 3.981340 2.183153 3.512480 1.107267 2.193494 5.116466 5.346652 6.608397 6.117759 5.033640 4.193803 2.505635 2.531440 3.831745 4.360787 0.000000 4.232822 2.661198 2.839314 3.389864 2.169893 2.822207 1.106512 2.179282 4.750896 3.926607 6.239665 4.531848 4.227099 4.055287 3.092028 2.469987 2.639625 3.833960 1.784058 0.000000 4.458041 4.344737 3.391157 2.821474 2.843433 2.180911 2.183816 1.110304 5.492992 5.374061 6.746112 6.586885 3.833077 2.639585 2.695026 3.856984 3.091122 2.506875 2.507263 3.094243 0.000000 5.361633 4.380135 3.995833 3.511015 3.518269 2.192178 2.189379 1.107105 6.337572 5.324410 7.702548 6.273848 4.368794 3.832770 3.867044 4.350866 2.501873 2.538886 2.537579 2.502655 1.781793 0.000000 2.127287 3.558429 2.888362 4.177302 2.818823 5.322310 4.342542 5.283795 1.109641 4.472530 2.183441 5.260736 4.663143 4.169312 2.737219 2.415953 5.688656 6.224024 4.741008 4.747608 5.336039 6.308311 0.000000 2.122858 2.537223 2.654257 4.087122 3.135259 5.159386 4.456073 5.433327 1.108306 3.146548 2.194123 3.620727 4.312388 4.512931 3.630769 2.641401 5.181277 6.130352 5.096851 4.453582 5.820571 6.371302 1.800137 0.000000 3.562680 2.128113 2.898000 2.835468 4.186585 3.175490 4.435491 4.402615 4.475656 1.110334 5.266142 2.182954 2.339980 3.882605 4.990956 4.615613 2.558921 3.758565 5.527390 4.060873 5.180667 4.977785 5.309119 4.167046 0.000000 2.538943 2.121672 2.657360 3.143762 4.088694 4.153243 4.919012 5.200220 3.149073 1.108076 3.626003 2.194144 2.630877 3.936429 4.744749 4.290652 3.896185 4.841499 5.942903 4.730355 5.775296 6.020932 4.167235 2.898294 1.799722 0.000000 3.392532 4.922358 4.635966 5.770575 5.134271 7.136837 6.640252 7.471452 2.178011 5.177089 1.105856 5.664498 5.809024 5.825510 5.156130 4.720454 7.359146 7.950821 7.171817 6.859253 7.586732 8.512395 2.521353 2.557090 6.128688 4.461186 0.000000 2.683146 4.177218 3.976808 4.823285 4.977224 6.254539 6.381452 6.935875 2.179771 4.001407 1.104127 4.654550 4.563627 5.004593 5.142923 4.858202 6.402008 6.953947 7.144320 6.529146 7.139607 7.965567 3.103219 2.533370 4.826821 3.064787 1.794202 0.000000 2.651669 4.837541 4.103034 4.853866 4.762754 6.345553 6.277462 6.783437 2.177437 5.076550 1.104046 5.995545 4.845238 4.650127 4.535987 4.730249 6.776711 6.988062 6.875751 6.708979 6.714534 7.879309 2.538116 3.108330 5.800377 4.249147 1.793052 1.787407 0.000000 4.921581 3.390962 4.639779 5.145518 5.770778 5.575819 6.176050 6.573235 5.174001 2.177913 5.664016 1.105829 4.667656 6.143392 6.689679 5.742975 4.833024 6.249106 7.152299 5.538569 7.427669 7.090877 6.123223 4.455023 2.520016 2.555680 6.198317 5.000945 6.505400 0.000000 4.175778 2.681696 3.977988 4.983060 4.818357 5.556976 5.430395 6.212728 3.997091 2.180054 4.652657 1.104069 4.821374 5.896086 5.747566 4.496319 4.969331 6.455006 6.269565 4.822960 7.015273 6.835797 4.820106 3.058155 3.103142 2.534290 4.999772 4.242189 5.632590 1.793989 0.000000 4.838912 2.652723 4.109383 4.772844 4.856455 4.847861 4.951586 5.527837 5.075141 2.178331 5.996145 1.104084 4.659721 5.836345 5.908477 4.757168 3.991047 5.673281 5.828426 4.122853 6.499277 5.905237 5.795627 4.245344 2.537863 3.108795 6.506126 5.635016 6.855612 1.792824 1.787510 0.000000 C10H20O2 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 0 152.1058 AuxInfo=1/0/N:11,12,9,10,8,6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6s7;s1;s2;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1112774 0.6728597 0.5234904 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= 6328 NPrTT= 31188 LenC2= 6081 LenP2D= 20553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.79D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.479726946439 -542.567536833261 -0.087809886822 -542.778414419085 -0.210877585824 -542.780768135565 -0.002353716480 -542.785063433474 -0.004295297909 -542.785159908951 -0.000096475477 -542.785174157521 -0.000014248570 -542.785176137363 -0.000001979841 -542.785178927101 -0.000002789738 -542.785179109151 -0.000000182050 -542.785179092891 0.000000016260 -542.785179117597 -0.000000024706 -542.785179117859 -0.000000000262 -542.785179117937 -0.000000000078 -542.785179117940 -0.000000000003 -542.785179118 15 5.399559375461e+02 -2.863754775596e+03 9.817439339807e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138126. IVT= 97926 IEndB= 97926 NGot= 4160749568 MDV= 4077698003 LenX= 4077698003 LenY= 4077671962 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749084 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049470. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.43D-15 1.01D-09 XBig12= 9.50D+01 1.59D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.43D-15 1.01D-09 XBig12= 7.65D+00 3.61D-01. 96 vectors produced by pass 2 Test12= 5.43D-15 1.01D-09 XBig12= 1.77D-02 1.13D-02. 96 vectors produced by pass 3 Test12= 5.43D-15 1.01D-09 XBig12= 3.57D-06 1.26D-04. 40 vectors produced by pass 4 Test12= 5.43D-15 1.01D-09 XBig12= 1.19D-10 7.57D-07. 3 vectors produced by pass 5 Test12= 5.43D-15 1.01D-09 XBig12= 3.90D-15 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 427 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.636 -0.157 113.176 -0.858 2.063 100.181 175.153 -1.350 176.558 -0.429 -0.480 166.528 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1070.300S Tue Jun 6 18:32:42 2017 -18.75125 -18.75032 -9.98600 -9.93251 -9.93131 -9.88575 -9.88543 -9.88483 -9.88425 -9.88315 -9.88192 -9.88081 -0.94692 -0.89043 -0.74175 -0.68763 -0.67392 -0.66275 -0.63602 -0.56138 -0.55440 -0.53194 -0.51316 -0.48100 -0.44803 -0.43268 -0.41246 -0.39919 -0.39413 -0.38965 -0.36197 -0.36028 -0.34840 -0.34043 -0.33264 -0.33097 -0.32232 -0.31384 -0.31010 -0.30639 -0.29478 -0.28177 -0.27530 -0.26608 -0.26499 -0.23233 -0.20757 -0.20154 0.07081 0.07910 0.08332 0.09103 0.10592 0.10794 0.11659 0.11765 0.12165 0.13128 0.14416 0.15137 0.15633 0.16422 0.17096 0.17215 0.17613 0.18010 0.18332 0.18368 0.18982 0.19128 0.19390 0.19859 0.20401 0.21467 0.22201 0.22276 0.22699 0.24040 0.24749 0.25230 0.27664 0.28472 0.28759 0.29091 0.29655 0.31129 0.31935 0.32562 0.32736 0.33770 0.35427 0.35674 0.36894 0.37425 0.39776 0.40883 0.42250 0.43603 0.44622 0.46481 0.48531 0.49389 0.49490 0.51964 0.53035 0.54289 0.58068 0.62142 0.69417 0.71603 0.74757 0.81094 0.84272 0.86245 0.86758 0.88391 0.92330 0.93516 0.94722 0.97103 0.97500 1.00199 1.01699 1.01952 1.05342 1.07421 1.07470 1.08656 1.09669 1.11422 1.11818 1.12945 1.14055 1.14966 1.15884 1.17842 1.18533 1.19643 1.21745 1.24716 1.27694 1.30149 1.30999 1.38343 1.41048 1.47245 1.79420 1.85104 22.44083 22.52414 22.54189 22.59296 22.61625 22.63407 22.64479 22.65891 22.67890 22.70297 41.58871 41.61828 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 O 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 H H H H -0.298766 -0.298022 0.383321 -0.510839 -0.473967 -0.373349 -0.398225 -0.393074 -0.226680 -0.226754 -0.690403 -0.690275 0.228079 0.222209 0.206693 0.220647 0.204001 0.196174 0.190692 0.221900 0.186749 0.202032 0.198252 0.212511 0.193356 0.215538 0.202714 0.220003 0.226336 0.203111 0.220915 0.225121 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.298766 -0.298022 0.383321 -0.060551 -0.046627 0.026827 0.014366 -0.004293 0.184082 0.182140 -0.041350 -0.041128 0.00000 5.57389705e-02 8.38159895e-02 -5.11748670e-02 1.27636184e+02 -1.56572417e-01 1.13175652e+02 -8.57665040e-01 2.06297065e+00 1.00180918e+02 -22.0367 -0.0007 -0.0006 -0.0005 9.9126 11.0028 40.1538 60.6964 94.4827 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 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0.000006044 0.000000464 -0.000014744 -0.000004106 -0.000001982 0.000008159 0.000008034 0.000002904 -0.000007860 0.000004143 -0.000000121 152.1058 AuxInfo=1/0/N:11,12,9,10,8,6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6s7;s1;s2;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000074279 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,9,10,8,6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6s7;s1;s2;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10003.inp" -scrdir="/scratch/" chk=000074279-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 000074279 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 16 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 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000247 0.000048 0.048718 0.011824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.460337e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 799.2697249517 160 368 160 48 48 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 32 32 32 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 0 152.1058 AuxInfo=1/0/N:11,12,9,10,8,6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6s7;s1;s2;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417398 0.000000 1.471397 1.475720 0.000000 2.381955 2.518871 1.541941 0.000000 2.516390 2.384534 1.543051 2.553996 0.000000 3.784681 3.063008 2.553641 1.545345 2.986459 0.000000 3.873219 2.969072 2.558449 2.980261 1.548051 2.548353 0.000000 4.297959 3.611044 2.988283 2.548888 2.559907 1.547677 1.546647 0.000000 1.478807 2.967341 2.498906 3.770790 3.005573 5.034192 4.496532 5.306330 0.000000 2.968180 1.477054 2.503592 3.015094 3.773125 3.644114 4.306896 4.629651 3.595391 0.000000 2.416920 4.199768 3.770174 4.768407 4.473336 6.191553 5.972967 6.642548 1.529339 4.404831 0.000000 4.199580 2.415761 3.774039 4.482522 4.767985 4.895900 5.178027 5.724558 4.402277 1.529651 5.130211 0.000000 2.603309 2.787557 2.177673 1.105007 3.506310 2.204996 3.990422 3.519983 4.026198 2.701965 4.752686 4.216406 0.000000 2.547653 3.438584 2.148061 1.106380 2.812702 2.186477 3.374680 2.819798 3.939663 4.001902 4.809510 5.489070 1.773524 0.000000 2.671480 3.341134 2.155070 2.833851 1.107807 3.415100 2.193388 2.858832 3.175173 4.618158 4.491070 5.730097 3.825173 2.641195 0.000000 2.831183 2.546346 2.174606 3.502111 1.105139 3.972755 2.186191 3.513336 2.751580 3.976788 4.270341 4.681438 4.330233 3.819412 1.790224 0.000000 4.150018 2.768234 2.834825 2.182542 3.385737 1.108452 2.818078 2.177603 5.281092 3.154935 6.458034 4.193229 2.531855 3.099112 4.081865 4.182988 0.000000 4.561020 4.072007 3.507742 2.182026 3.993717 1.106995 3.512772 2.195131 5.915764 4.422832 6.949061 5.704008 2.535891 2.514368 4.247903 5.025670 1.782411 0.000000 4.681738 3.951365 3.510611 3.981340 2.183153 3.512480 1.107267 2.193494 5.116466 5.346652 6.608397 6.117759 5.033640 4.193803 2.505635 2.531440 3.831745 4.360787 0.000000 4.232822 2.661198 2.839314 3.389864 2.169893 2.822207 1.106512 2.179282 4.750896 3.926607 6.239665 4.531848 4.227099 4.055287 3.092028 2.469987 2.639625 3.833960 1.784058 0.000000 4.458041 4.344737 3.391157 2.821474 2.843433 2.180911 2.183816 1.110304 5.492992 5.374061 6.746112 6.586885 3.833077 2.639585 2.695026 3.856984 3.091122 2.506875 2.507263 3.094243 0.000000 5.361633 4.380135 3.995833 3.511015 3.518269 2.192178 2.189379 1.107105 6.337572 5.324410 7.702548 6.273848 4.368794 3.832770 3.867044 4.350866 2.501873 2.538886 2.537579 2.502655 1.781793 0.000000 2.127287 3.558429 2.888362 4.177302 2.818823 5.322310 4.342542 5.283795 1.109641 4.472530 2.183441 5.260736 4.663143 4.169312 2.737219 2.415953 5.688656 6.224024 4.741008 4.747608 5.336039 6.308311 0.000000 2.122858 2.537223 2.654257 4.087122 3.135259 5.159386 4.456073 5.433327 1.108306 3.146548 2.194123 3.620727 4.312388 4.512931 3.630769 2.641401 5.181277 6.130352 5.096851 4.453582 5.820571 6.371302 1.800137 0.000000 3.562680 2.128113 2.898000 2.835468 4.186585 3.175490 4.435491 4.402615 4.475656 1.110334 5.266142 2.182954 2.339980 3.882605 4.990956 4.615613 2.558921 3.758565 5.527390 4.060873 5.180667 4.977785 5.309119 4.167046 0.000000 2.538943 2.121672 2.657360 3.143762 4.088694 4.153243 4.919012 5.200220 3.149073 1.108076 3.626003 2.194144 2.630877 3.936429 4.744749 4.290652 3.896185 4.841499 5.942903 4.730355 5.775296 6.020932 4.167235 2.898294 1.799722 0.000000 3.392532 4.922358 4.635966 5.770575 5.134271 7.136837 6.640252 7.471452 2.178011 5.177089 1.105856 5.664498 5.809024 5.825510 5.156130 4.720454 7.359146 7.950821 7.171817 6.859253 7.586732 8.512395 2.521353 2.557090 6.128688 4.461186 0.000000 2.683146 4.177218 3.976808 4.823285 4.977224 6.254539 6.381452 6.935875 2.179771 4.001407 1.104127 4.654550 4.563627 5.004593 5.142923 4.858202 6.402008 6.953947 7.144320 6.529146 7.139607 7.965567 3.103219 2.533370 4.826821 3.064787 1.794202 0.000000 2.651669 4.837541 4.103034 4.853866 4.762754 6.345553 6.277462 6.783437 2.177437 5.076550 1.104046 5.995545 4.845238 4.650127 4.535987 4.730249 6.776711 6.988062 6.875751 6.708979 6.714534 7.879309 2.538116 3.108330 5.800377 4.249147 1.793052 1.787407 0.000000 4.921581 3.390962 4.639779 5.145518 5.770778 5.575819 6.176050 6.573235 5.174001 2.177913 5.664016 1.105829 4.667656 6.143392 6.689679 5.742975 4.833024 6.249106 7.152299 5.538569 7.427669 7.090877 6.123223 4.455023 2.520016 2.555680 6.198317 5.000945 6.505400 0.000000 4.175778 2.681696 3.977988 4.983060 4.818357 5.556976 5.430395 6.212728 3.997091 2.180054 4.652657 1.104069 4.821374 5.896086 5.747566 4.496319 4.969331 6.455006 6.269565 4.822960 7.015273 6.835797 4.820106 3.058155 3.103142 2.534290 4.999772 4.242189 5.632590 1.793989 0.000000 4.838912 2.652723 4.109383 4.772844 4.856455 4.847861 4.951586 5.527837 5.075141 2.178331 5.996145 1.104084 4.659721 5.836345 5.908477 4.757168 3.991047 5.673281 5.828426 4.122853 6.499277 5.905237 5.795627 4.245344 2.537863 3.108795 6.506126 5.635016 6.855612 1.792824 1.787510 0.000000 C10H20O2 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 0 152.1058 AuxInfo=1/0/N:11,12,9,10,8,6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6s7;s1;s2;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1112774 0.6728597 0.5234904 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= 6328 NPrTT= 31188 LenC2= 6081 LenP2D= 20553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.79D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.479726946439 -542.567536833261 -0.087809886822 -542.778414419085 -0.210877585824 -542.780768135565 -0.002353716480 -542.785063433474 -0.004295297909 -542.785159908951 -0.000096475477 -542.785174157521 -0.000014248570 -542.785176137363 -0.000001979841 -542.785178927101 -0.000002789738 -542.785179109151 -0.000000182050 -542.785179092891 0.000000016260 -542.785179117597 -0.000000024706 -542.785179117859 -0.000000000262 -542.785179117937 -0.000000000078 -542.785179117940 -0.000000000003 -542.785179118 15 5.399559375461e+02 -2.863754775596e+03 9.817439339807e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138126. IVT= 97926 IEndB= 97926 NGot= 4160749568 MDV= 4077698003 LenX= 4077698003 LenY= 4077671962 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749084 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049470. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.43D-15 1.01D-09 XBig12= 9.50D+01 1.59D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.43D-15 1.01D-09 XBig12= 7.65D+00 3.61D-01. 96 vectors produced by pass 2 Test12= 5.43D-15 1.01D-09 XBig12= 1.77D-02 1.13D-02. 96 vectors produced by pass 3 Test12= 5.43D-15 1.01D-09 XBig12= 3.57D-06 1.26D-04. 40 vectors produced by pass 4 Test12= 5.43D-15 1.01D-09 XBig12= 1.19D-10 7.57D-07. 3 vectors produced by pass 5 Test12= 5.43D-15 1.01D-09 XBig12= 3.90D-15 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 427 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.636 -0.157 113.176 -0.858 2.063 100.181 175.153 -1.350 176.558 -0.429 -0.480 166.528 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1070.300S Tue Jun 6 18:32:42 2017 -18.75125 -18.75032 -9.98600 -9.93251 -9.93131 -9.88575 -9.88543 -9.88483 -9.88425 -9.88315 -9.88192 -9.88081 -0.94692 -0.89043 -0.74175 -0.68763 -0.67392 -0.66275 -0.63602 -0.56138 -0.55440 -0.53194 -0.51316 -0.48100 -0.44803 -0.43268 -0.41246 -0.39919 -0.39413 -0.38965 -0.36197 -0.36028 -0.34840 -0.34043 -0.33264 -0.33097 -0.32232 -0.31384 -0.31010 -0.30639 -0.29478 -0.28177 -0.27530 -0.26608 -0.26499 -0.23233 -0.20757 -0.20154 0.07081 0.07910 0.08332 0.09103 0.10592 0.10794 0.11659 0.11765 0.12165 0.13128 0.14416 0.15137 0.15633 0.16422 0.17096 0.17215 0.17613 0.18010 0.18332 0.18368 0.18982 0.19128 0.19390 0.19859 0.20401 0.21467 0.22201 0.22276 0.22699 0.24040 0.24749 0.25230 0.27664 0.28472 0.28759 0.29091 0.29655 0.31129 0.31935 0.32562 0.32736 0.33770 0.35427 0.35674 0.36894 0.37425 0.39776 0.40883 0.42250 0.43603 0.44622 0.46481 0.48531 0.49389 0.49490 0.51964 0.53035 0.54289 0.58068 0.62142 0.69417 0.71603 0.74757 0.81094 0.84272 0.86245 0.86758 0.88391 0.92330 0.93516 0.94722 0.97103 0.97500 1.00199 1.01699 1.01952 1.05342 1.07421 1.07470 1.08656 1.09669 1.11422 1.11818 1.12945 1.14055 1.14966 1.15884 1.17842 1.18533 1.19643 1.21745 1.24716 1.27694 1.30149 1.30999 1.38343 1.41048 1.47245 1.79420 1.85104 22.44083 22.52414 22.54189 22.59296 22.61625 22.63407 22.64479 22.65891 22.67890 22.70297 41.58871 41.61828 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 O 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 H H H H -0.298766 -0.298022 0.383321 -0.510839 -0.473967 -0.373349 -0.398225 -0.393074 -0.226680 -0.226754 -0.690403 -0.690275 0.228079 0.222209 0.206693 0.220647 0.204001 0.196174 0.190692 0.221900 0.186749 0.202032 0.198252 0.212511 0.193356 0.215538 0.202714 0.220003 0.226336 0.203111 0.220915 0.225121 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.298766 -0.298022 0.383321 -0.060551 -0.046627 0.026827 0.014366 -0.004293 0.184082 0.182140 -0.041350 -0.041128 0.00000 5.57389705e-02 8.38159895e-02 -5.11748670e-02 1.27636184e+02 -1.56572417e-01 1.13175652e+02 -8.57665040e-01 2.06297065e+00 1.00180918e+02 -22.0367 -0.0007 -0.0006 -0.0005 9.9126 11.0028 40.1538 60.6964 94.4827 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 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