Gaussian 09 GINC-KIMIK2072 CBGUSER 000178515 EM64L-G09RevD.01 13-Sep-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 228.1586999999999 0 1 AuxInfo=1/0/N:8,9,17,18,15,16,5,6,13,14,7,11,12,10,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s4;s1s7;s2s7;s3s10;s11;s12s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16368.inp" -scrdir="/scratch/" chk=000178515.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 000178515 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R33 R34 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 13 13 14 15 15 16 16 17 17 18 6 10 11 12 5 6 8 9 7 19 20 21 22 10 11 23 24 25 26 27 28 12 13 14 14 15 16 17 29 18 30 18 31 32 1.4317 1.3827 1.2259 1.226 1.5433 1.5371 1.5421 1.5359 1.5065 1.0982 1.0973 1.098 1.0962 1.3432 1.4879 1.096 1.0947 1.096 1.0958 1.0958 1.0958 1.4851 1.474 1.4731 1.3938 1.4003 1.4003 1.3952 1.0868 1.395 1.0867 1.3932 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 6 6 8 4 4 4 7 7 19 1 1 1 4 4 21 5 5 10 4 4 4 23 23 24 4 4 4 26 26 27 1 1 7 2 2 7 3 3 10 11 11 14 12 12 13 13 13 17 14 14 18 15 15 18 16 16 17 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 6 8 9 8 9 9 7 19 20 19 20 20 4 21 22 21 22 22 10 11 11 23 24 25 24 25 25 26 27 28 27 28 28 7 12 12 7 13 13 10 14 14 14 15 15 13 16 16 17 29 29 18 30 30 18 31 31 17 32 32 115.3214 107.7269 110.448 109.8132 110.3163 109.9399 108.5931 112.3306 110.0621 109.4496 107.6141 110.4144 106.8073 112.7917 108.2115 107.066 111.1958 110.5378 106.7659 121.792 116.6889 121.5145 110.927 112.4455 110.8584 107.3691 107.5499 107.4703 111.1494 111.2758 111.1137 107.5854 107.8507 107.6944 123.8176 114.9686 121.2071 121.4134 120.6169 117.9696 120.8609 120.8956 118.2434 120.5305 119.565 119.9044 120.5189 119.5429 119.9382 120.0251 121.3221 118.6528 120.0127 121.3167 118.6706 120.0567 119.9615 119.9818 120.0629 119.9611 119.976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 4 4 19 19 20 20 5 5 11 11 5 5 10 10 1 1 7 7 2 2 7 7 3 3 10 10 11 11 15 15 11 11 14 14 12 12 13 13 13 13 29 29 14 14 30 30 15 15 31 31 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 21 22 7 12 7 19 20 7 19 20 7 19 20 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 11 10 11 10 11 1 12 1 12 2 13 2 13 3 14 3 14 14 15 14 15 13 16 13 16 12 16 12 16 17 29 17 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 46.9707 -76.472 168.7778 -15.8012 165.1294 40.6056 -79.2804 163.6274 -79.9388 160.1752 43.083 160.3235 40.4375 -76.6548 -58.9889 62.7829 -178.814 61.6384 -176.5899 -58.1867 -178.6264 -56.8546 61.5485 -62.1219 58.1284 178.46 178.8949 -60.8549 59.4767 58.3488 178.5991 -61.0693 179.891 -60.2226 59.7777 -61.7508 58.1356 178.1359 59.0279 178.9143 -61.0854 -13.1331 166.0931 108.1657 -72.6081 -135.6109 43.6153 -1.3893 177.6244 179.4216 -1.5647 2.2202 -177.9124 -178.5512 1.3161 -0.1131 -179.9836 -179.2092 0.9203 179.4527 -0.5994 -0.4158 179.5322 -179.8977 0.0059 -0.0272 179.8764 -0.1748 179.9219 179.8773 -0.0259 -179.9303 0.0424 0.018 179.9907 -179.8861 0.0766 0.0181 179.9808 -0.0022 179.9937 -179.9756 0.0203 -0.0022 179.9858 -179.966 0.022 -0.0057 -179.9937 179.9984 0.0104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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= 9316 NPrTT= 48006 LenC2= 8445 LenP2D= 28186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.41D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00258 0.00358 0.00621 0.01002 0.01243 0.01432 0.01710 0.01795 0.01857 0.01920 0.02114 0.02119 0.02121 0.02159 0.02163 0.02169 0.03360 0.04084 0.04406 0.04458 0.04547 0.04863 0.05077 0.05361 0.05370 0.05410 0.05510 0.05555 0.07015 0.09033 0.09403 0.11359 0.11812 0.13622 0.15297 0.15820 0.15970 0.15992 0.16000 0.16000 0.16000 0.16005 0.16008 0.16031 0.16116 0.19929 0.21812 0.22020 0.22724 0.24504 0.24593 0.24765 0.25013 0.25052 0.25636 0.27579 0.27703 0.28332 0.29018 0.29864 0.31744 0.33299 0.33505 0.33905 0.33951 0.34023 0.34125 0.34129 0.34138 0.34153 0.34163 0.34248 0.34517 0.34941 0.35175 0.35197 0.35268 0.35306 0.38789 0.41209 0.41899 0.45252 0.45524 0.46041 0.46533 0.48407 0.52903 0.81525 0.92157 RFO step: Lambda=-5.83386284D-08. 1 2 0.00108386 0.00000062 0.00000041 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.82267 2.60835 2.41583 2.39337 2.93749 2.91927 2.93013 2.92389 2.86448 2.09687 2.08858 2.09350 2.08224 2.61770 2.78791 2.08828 2.08657 2.08975 2.09011 2.09136 2.08886 2.84499 2.83357 2.82508 2.68918 2.67183 2.67572 2.66744 2.06837 2.66553 2.06853 2.67787 2.06973 2.06950 2.02623 1.87654 1.93130 1.92112 1.92207 1.89021 1.92167 1.95711 1.92024 1.93533 1.90969 1.89953 1.83801 1.96979 1.86711 1.81018 1.93569 1.96185 1.91305 2.11592 2.06461 2.10257 1.92494 1.95158 1.93445 1.88401 1.88539 1.88122 1.94348 1.94774 1.92254 1.88832 1.87970 1.87951 2.16381 1.97187 2.14745 2.10303 2.11109 2.06905 2.11723 2.13442 2.03152 2.10587 2.08766 2.08960 2.10927 2.08080 2.09311 2.09721 2.06294 2.12304 2.09570 2.06628 2.12121 2.09627 2.09365 2.09327 2.09447 2.09430 2.09441 0.71383 -1.41986 2.84170 -0.16595 2.98663 0.80441 -1.32522 2.93174 -1.29531 2.85825 0.83203 2.85986 0.73024 -1.29599 -1.02100 1.07372 -3.06097 1.08455 -3.10392 -0.95542 -3.09640 -1.00168 1.14682 -1.07433 1.02222 3.12172 3.13655 -1.05009 1.04941 1.05336 -3.13327 -1.03377 3.12095 -1.05007 1.03669 -1.11525 0.99691 3.08367 0.98724 3.09940 -1.09702 -0.32097 2.80711 1.81466 -1.34044 -2.46863 0.65945 -0.03048 3.09905 3.12492 -0.02874 0.00758 -3.12941 3.13576 -0.00122 0.01879 -3.11746 -3.11194 0.03500 -3.11286 0.01707 0.02410 -3.12915 3.13581 -0.00935 -0.01118 3.12685 -0.01699 3.12819 3.13627 -0.00174 -3.13052 0.00875 -0.00047 3.13879 -3.13582 0.00502 0.00225 -3.14010 0.00218 -3.14066 -3.13701 0.00334 -0.00055 3.14065 -3.14136 -0.00016 -0.00167 3.14032 3.14116 -0.00003 -0.00011 0.00005 0.00000 0.00003 0.00000 0.00004 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 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 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 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 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00004 -0.00001 -0.00003 0.00004 0.00008 0.00000 0.00003 0.00002 0.00005 0.00001 0.00000 0.00004 0.00003 0.00004 0.00008 0.00001 0.00003 0.00002 0.00003 0.00001 0.00002 0.00008 0.00013 0.00013 0.00004 -0.00002 0.00000 0.00006 0.00002 0.00006 0.00002 0.00002 0.00001 0.00001 0.00025 0.00001 -0.00005 0.00004 -0.00003 -0.00002 0.00006 -0.00007 -0.00006 0.00004 0.00002 -0.00002 0.00008 0.00012 0.00007 0.00000 -0.00002 -0.00008 -0.00009 -0.00011 0.00004 0.00007 0.00000 -0.00003 -0.00002 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00002 -0.00007 0.00005 0.00008 0.00003 -0.00011 0.00006 0.00004 -0.00010 0.00004 -0.00004 0.00000 0.00006 -0.00005 -0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00105 -0.00115 -0.00108 0.00082 0.00051 0.00053 0.00059 0.00049 0.00059 0.00064 0.00055 0.00053 0.00059 0.00049 0.00040 0.00057 0.00038 0.00033 0.00049 0.00030 0.00037 0.00053 0.00034 0.00051 0.00050 0.00049 0.00054 0.00053 0.00052 0.00055 0.00054 0.00053 0.00048 0.00049 0.00051 0.00050 0.00051 0.00053 0.00049 0.00050 0.00052 -0.00081 -0.00084 -0.00091 -0.00095 -0.00081 -0.00084 0.00014 0.00048 0.00017 0.00051 -0.00013 -0.00024 -0.00017 -0.00028 -0.00022 -0.00008 -0.00053 -0.00039 -0.00018 -0.00010 -0.00007 0.00001 0.00017 0.00021 0.00003 0.00007 0.00018 0.00014 0.00010 0.00007 -0.00009 -0.00007 -0.00001 0.00001 -0.00011 -0.00005 -0.00007 -0.00001 -0.00004 -0.00004 -0.00006 -0.00005 0.00002 0.00001 -0.00004 -0.00005 0.00004 0.00004 0.00003 0.00004 -0.00028 0.00007 -0.00001 -0.00001 -0.00005 0.00018 0.00003 -0.00012 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00009 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00011 0.00003 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00016 0.00001 0.00003 -0.00007 0.00006 -0.00006 0.00003 0.00004 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00015 -0.00008 0.00001 -0.00006 -0.00004 0.00003 0.00001 0.00004 -0.00005 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00003 -0.00002 0.00000 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0.00006 -0.00005 0.00003 0.00004 0.00018 0.00006 -0.00009 0.00002 0.00001 0.00001 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00015 0.00008 0.00002 -0.00003 -0.00001 0.00005 0.00002 0.00004 0.00002 -0.00002 0.00000 0.00001 0.00041 0.00003 -0.00003 -0.00003 0.00003 -0.00008 0.00008 -0.00002 -0.00007 0.00006 0.00001 -0.00002 0.00006 0.00027 -0.00001 0.00001 -0.00008 -0.00012 -0.00006 -0.00010 0.00007 0.00002 0.00003 -0.00007 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00003 -0.00004 0.00003 -0.00004 -0.00010 0.00014 0.00007 0.00004 -0.00011 0.00011 0.00001 -0.00013 0.00005 -0.00003 -0.00002 0.00004 -0.00004 -0.00001 0.00003 -0.00010 0.00007 0.00002 -0.00011 0.00008 -0.00002 -0.00003 0.00004 -0.00002 -0.00004 0.00005 -0.00149 -0.00155 -0.00148 0.00089 0.00087 0.00053 0.00059 0.00052 0.00049 0.00055 0.00048 0.00043 0.00049 0.00042 0.00082 0.00093 0.00070 0.00081 0.00093 0.00070 0.00088 0.00100 0.00077 0.00077 0.00076 0.00074 0.00074 0.00073 0.00071 0.00077 0.00076 0.00073 0.00066 0.00068 0.00071 0.00062 0.00064 0.00067 0.00066 0.00068 0.00071 -0.00124 -0.00144 -0.00134 -0.00154 -0.00128 -0.00149 0.00051 0.00053 0.00072 0.00073 0.00008 0.00000 -0.00012 -0.00020 -0.00086 -0.00078 -0.00088 -0.00080 -0.00032 -0.00026 -0.00024 -0.00018 0.00042 0.00051 0.00033 0.00042 0.00015 0.00006 0.00010 0.00000 -0.00005 0.00000 0.00001 0.00006 -0.00008 -0.00012 0.00001 -0.00003 -0.00003 -0.00005 -0.00008 -0.00010 -0.00003 -0.00002 0.00001 0.00002 0.00004 0.00003 0.00006 0.00005 2.82235 2.60840 2.41579 2.39340 2.93752 2.91945 2.93019 2.92380 2.86450 2.09688 2.08858 2.09353 2.08228 2.61771 2.78791 2.08828 2.08656 2.08976 2.09013 2.09136 2.08887 2.84497 2.83372 2.82516 2.68919 2.67180 2.67571 2.66749 2.06840 2.66557 2.06855 2.67785 2.06974 2.06951 2.02664 1.87657 1.93127 1.92109 1.92210 1.89013 1.92175 1.95709 1.92017 1.93539 1.90969 1.89950 1.83807 1.97006 1.86711 1.81018 1.93561 1.96173 1.91299 2.11582 2.06469 2.10259 1.92497 1.95152 1.93442 1.88403 1.88542 1.88126 1.94347 1.94772 1.92256 1.88835 1.87966 1.87953 2.16377 1.97177 2.14759 2.10310 2.11113 2.06895 2.11734 2.13443 2.03140 2.10592 2.08763 2.08959 2.10931 2.08076 2.09311 2.09724 2.06284 2.12311 2.09572 2.06617 2.12129 2.09626 2.09362 2.09331 2.09446 2.09427 2.09446 0.71234 -1.42141 2.84021 -0.16506 2.98750 0.80494 -1.32463 2.93227 -1.29482 2.85880 0.83251 2.86029 0.73073 -1.29556 -1.02018 1.07465 -3.06026 1.08536 -3.10299 -0.95472 -3.09552 -1.00068 1.14759 -1.07356 1.02299 3.12246 3.13729 -1.04936 1.05012 1.05413 -3.13251 -1.03304 3.12161 -1.04939 1.03740 -1.11463 0.99755 3.08435 0.98790 3.10008 -1.09631 -0.32221 2.80566 1.81333 -1.34199 -2.46991 0.65796 -0.02997 3.09958 3.12564 -0.02800 0.00766 -3.12941 3.13564 -0.00143 0.01792 -3.11824 -3.11282 0.03420 -3.11318 0.01681 0.02386 -3.12933 3.13623 -0.00884 -0.01085 3.12727 -0.01684 3.12825 3.13637 -0.00173 -3.13057 0.00875 -0.00046 3.13886 -3.13590 0.00489 0.00225 -3.14013 0.00215 -3.14070 -3.13709 0.00324 -0.00057 3.14063 -3.14135 -0.00015 -0.00163 3.14035 3.14122 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000012 0.004965 0.001084 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.159800e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 13 13 14 15 15 16 16 17 17 18 6 10 11 12 5 6 8 9 7 19 20 21 22 10 11 23 24 25 26 27 28 12 13 14 14 15 16 17 29 18 30 18 31 32 1.4937 1.3803 1.2784 1.2665 1.5545 1.5448 1.5506 1.5473 1.5158 1.1096 1.1052 1.1078 1.1019 1.3852 1.4753 1.1051 1.1042 1.1058 1.106 1.1067 1.1054 1.5055 1.4995 1.495 1.4231 1.4139 1.4159 1.4115 1.0945 1.4105 1.0946 1.4171 1.0953 1.0951 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 5 5 5 6 6 8 4 4 4 7 7 19 1 1 1 4 4 21 5 5 10 4 4 4 23 23 24 4 4 4 26 26 27 1 1 7 2 2 7 3 3 10 11 11 14 12 12 13 13 13 17 14 14 18 15 15 18 16 16 17 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 6 8 9 8 9 9 7 19 20 19 20 20 4 21 22 21 22 22 10 11 11 23 24 25 24 25 25 26 27 28 27 28 28 7 12 12 7 13 13 10 14 14 14 15 15 13 16 16 17 29 29 18 30 30 18 31 31 17 32 32 116.0945 107.5178 110.6552 110.0722 110.1265 108.3009 110.1033 112.1341 110.0217 110.8861 109.4169 108.835 105.3104 112.8607 106.9778 103.7155 110.9068 112.4059 109.6099 121.2334 118.2937 120.4683 110.2908 111.8175 110.836 107.9461 108.0251 107.7861 111.3533 111.5975 110.1533 108.1926 107.699 107.688 123.9769 112.9801 123.0398 120.4947 120.9567 118.5481 121.3082 122.2933 116.3977 120.6573 119.614 119.7254 120.8522 119.221 119.9265 120.1612 118.1976 121.6411 120.0747 118.3891 121.5361 120.1075 119.957 119.9354 120.0045 119.9946 120.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 4 4 19 19 20 20 5 5 11 11 5 5 10 10 1 1 7 7 2 2 7 7 3 3 10 10 11 11 15 15 11 11 14 14 12 12 13 13 13 13 29 29 14 14 30 30 15 15 31 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 21 22 7 12 7 19 20 7 19 20 7 19 20 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 11 10 11 10 11 1 12 1 12 2 13 2 13 3 14 3 14 14 15 14 15 13 16 13 16 12 16 12 16 17 29 17 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 40.8997 -81.3517 162.8172 -9.508 171.1215 46.0892 -75.9294 167.9766 -74.2158 163.7656 47.6716 163.8581 41.8395 -74.2545 -58.4989 61.5197 -175.3805 62.1401 -177.8413 -54.7415 -177.4106 -57.392 65.7078 -61.5544 58.569 178.8614 179.7111 -60.1655 60.1269 60.3533 -179.5232 -59.2309 178.8175 -60.1645 59.3982 -63.8993 57.1188 176.6815 56.5645 177.5825 -62.8548 -18.3903 160.8353 103.9726 -76.8017 -141.4421 37.7836 -1.7462 177.5625 179.0449 -1.6464 0.4343 -179.3019 179.6661 -0.0701 1.0765 -178.6176 -178.3008 2.0052 -178.3538 0.9783 1.3811 -179.2868 179.6686 -0.5354 -0.6406 179.1554 -0.9736 179.2318 179.695 -0.0995 -179.3654 0.5013 -0.027 179.8397 -179.6692 0.2875 0.1286 -179.9146 0.1246 -179.9464 -179.7374 0.1916 -0.0313 179.9461 -179.9866 -0.0093 -0.0956 179.9271 179.9754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:8,9,17,18,15,16,5,6,13,14,7,11,12,10,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s4;s1s7;s2s7;s3s10;s11;s12s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.772434 0.000000 2.705134 5.342549 0.000000 2.473360 4.326701 4.992231 0.000000 2.909598 2.819815 4.851814 1.543308 0.000000 1.431739 4.989115 4.109704 1.537079 2.487765 0.000000 2.404917 2.370248 3.569517 2.533376 1.506472 2.768220 0.000000 2.986946 4.889790 5.234478 1.542080 2.534302 2.527165 3.220574 0.000000 3.805065 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127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.85935 0.94617 0.89353 0.99018 1.19173 1.26795 0.13548 0.33446 0.42422 1.13245 0.85921 0.97339 0.84777 1.35271 1.08491 0.96014 0.41503 0.19242 0.34154 1.13249 0.85916 0.97765 0.85083 1.36339 1.08583 0.93708 0.41276 0.19016 0.33030 1.17432 0.81405 0.72365 0.46959 0.86827 0.85630 0.86401 0.01214 -0.01987 -0.03387 1.17420 0.81409 0.72115 0.65414 0.85594 0.90772 0.93766 0.06484 0.14510 0.25266 1.17435 0.81405 0.74508 0.63290 0.76984 0.91045 0.93589 0.09584 0.13935 0.16915 1.17429 0.81377 0.74760 0.39761 0.91242 0.92226 0.79009 -0.03938 -0.20189 0.26113 1.17422 0.81426 0.72447 0.69774 0.93225 0.92772 0.86258 0.23635 0.22055 0.12748 1.17422 0.81424 0.72448 0.71316 0.88441 0.91940 0.91982 0.16447 0.21313 0.21790 1.17436 0.81364 0.76541 0.37663 0.83769 0.92024 0.81042 0.00665 0.12980 0.17655 1.17446 0.81358 0.78540 0.36297 0.94609 0.87704 0.70854 0.24524 0.11215 0.17273 1.17445 0.81360 0.78856 0.33910 0.94411 0.88129 0.71079 0.24480 0.08140 0.17886 1.17428 0.81365 0.75539 0.44823 0.92634 0.93465 0.78095 -0.03469 -0.27895 0.22240 1.17427 0.81369 0.75471 0.44911 0.92361 0.93284 0.78943 -0.06181 -0.30856 0.21850 1.17435 0.81394 0.75548 0.54716 0.92222 0.97187 0.73461 0.03641 0.21229 0.21236 1.17435 0.81395 0.75602 0.54307 0.92046 0.97370 0.73404 0.03440 0.20841 0.21028 1.17439 0.81407 0.75780 0.52473 0.94688 0.93404 0.74115 0.10435 -0.00005 0.23414 1.17438 0.81408 0.75720 0.52519 0.94982 0.92975 0.74402 0.12998 -0.02405 0.23491 0.51296 0.24192 0.51115 0.22929 0.51808 0.26156 0.51784 0.24815 0.51400 0.26839 0.51461 0.24131 0.51450 0.26967 0.51443 0.26667 0.51488 0.26887 0.51299 0.26105 0.51436 0.19445 0.51419 0.19489 0.51956 0.23586 0.51948 0.23574 -0.7936 1.2246 0.2399 1.4789 -76.5445 -121.2783 -104.1144 0.0907 -2.1303 -1.0250 24.1013 -20.6326 -3.4687 0.0907 -2.1303 -1.0250 72.2360 4.9932 8.1399 20.6843 -2.9957 0.7886 -0.1465 -3.2529 -2.2917 2.6798 -4185.6569 -1424.2713 -294.9725 68.2218 -31.7250 26.5702 -8.9757 -14.3304 -0.8594 -910.6765 -874.0590 -254.3392 -6.7859 -1.0179 1.8113 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 0 228.1586999999999 AuxInfo=1/0/N:8,9,17,18,15,16,5,6,13,14,7,11,12,10,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s4;s1s7;s2s7;s3s10;s11;s12s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.831024 0.000000 2.709181 5.498619 0.000000 2.531880 4.345695 5.053662 0.000000 2.946732 2.852081 4.947009 1.554451 0.000000 1.493690 5.065927 4.194489 1.544810 2.499674 0.000000 2.441539 2.392696 3.681213 2.547466 1.515816 2.825531 0.000000 3.034713 4.825850 5.210409 1.550559 2.553617 2.537538 3.179729 0.000000 3.861217 5.295357 6.498336 1.547256 2.541893 2.506299 3.880885 2.539183 0.000000 1.380279 3.641163 2.419143 2.861918 2.528658 2.439258 1.385230 3.339585 4.322263 0.000000 3.778191 1.278404 4.220492 3.890862 2.567910 4.296652 1.475300 4.353651 5.104875 2.483519 0.000000 2.407130 4.232638 1.266517 4.344134 3.936197 3.779603 2.541553 4.601326 5.821245 1.505504 2.954372 0.000000 4.272048 2.419665 3.697650 5.080000 3.937309 5.182159 2.557195 5.394116 6.420197 2.896905 1.499460 2.538107 0.000000 3.761532 3.700435 2.421179 5.250537 4.446330 4.982363 2.931151 5.486054 6.704653 2.550054 2.539589 1.494968 1.423051 0.000000 5.685752 2.858887 4.873089 6.352274 5.086210 6.562424 3.847640 6.622853 7.620389 4.310454 2.518465 3.829206 1.413871 2.453444 0.000000 4.917198 4.876028 2.867617 6.622688 5.862223 6.247710 4.347017 6.771250 8.093234 3.851261 3.835424 2.511279 2.457723 1.415932 2.830503 0.000000 6.502845 4.269668 5.105118 7.521067 6.356405 7.562444 5.006066 7.716637 8.861481 5.182263 3.817505 4.323592 2.448871 2.828734 1.411550 2.448838 0.000000 6.181683 5.103531 4.277291 7.637300 6.683053 7.428264 5.207185 7.780990 9.069305 4.998493 4.332138 3.809826 2.832767 2.448717 2.450984 1.410538 1.417070 0.000000 3.506703 3.057909 5.502002 2.197420 1.109616 2.875278 2.155749 3.500501 2.649426 3.142003 2.973018 4.496048 4.345428 4.935876 5.398342 6.328848 6.690722 7.087792 0.000000 3.888339 2.553219 5.702325 2.205183 1.105227 3.469434 2.144984 2.716761 2.917491 3.338816 2.692314 4.618331 4.146701 4.893349 5.102850 6.282506 6.442895 6.945452 1.760800 0.000000 2.103517 5.200428 4.557353 2.198897 2.757525 1.107833 3.123194 3.510110 2.734208 2.853324 4.496244 4.124971 5.390225 5.245554 6.725002 6.494425 7.732806 7.634097 2.692473 3.816848 0.000000 2.055653 6.108981 4.617698 2.213187 3.487619 1.101876 3.846868 2.772500 2.823145 3.285910 5.320229 4.460185 6.131144 5.788635 7.530093 6.970455 8.466770 8.223746 3.889981 4.355587 1.805765 0.000000 4.040349 4.754503 6.080773 2.194046 2.813289 3.501843 3.631374 1.105072 2.788325 4.110384 4.553921 5.348062 5.702374 6.018691 6.790166 7.312758 7.955820 8.184493 3.732842 2.526769 4.361715 3.798206 0.000000 2.716767 4.595065 4.417265 2.212690 2.812066 2.808509 2.879315 1.104164 3.514888 2.818198 3.937245 3.840818 4.739323 4.693775 5.968618 5.896428 6.950053 6.919224 3.876374 3.004441 3.838197 3.109915 1.786699 0.000000 3.413391 5.922506 5.644737 2.201577 3.521511 2.794033 4.146741 1.105850 2.787839 4.060422 5.397153 5.250965 6.361239 6.295677 7.628631 7.519373 8.661517 8.613662 4.358070 3.762789 3.804422 2.574549 1.788958 1.785511 0.000000 4.200611 6.315762 6.890813 2.205352 3.516798 2.795073 4.723795 2.773693 1.106041 4.930124 6.033904 6.381149 7.273278 7.411343 8.527883 8.761222 9.718657 9.822335 3.709065 3.903009 3.129579 2.662377 3.111132 3.799620 2.564084 0.000000 4.137901 5.435955 6.740462 2.208928 2.808260 2.742882 4.111689 3.515819 1.106700 4.574153 5.283942 6.055546 6.597617 6.908601 7.769828 8.290556 9.015310 9.245085 2.465081 3.336086 2.503160 3.163460 3.818881 4.385695 3.800960 1.792329 0.000000 4.700026 5.209781 7.226553 2.189606 2.779458 3.477098 4.249621 2.806242 1.105377 4.943746 5.264459 6.433771 6.675539 7.148718 7.758127 8.555788 9.066353 9.419089 2.900157 2.722217 3.743205 3.845335 2.600896 3.821918 3.169002 1.785654 1.786061 0.000000 6.283602 2.507600 5.821771 6.551080 5.155639 6.968191 4.158674 6.856261 7.683987 4.909327 2.693450 4.694693 2.158588 3.434225 1.094536 3.924750 2.193508 3.453587 5.377227 4.984488 7.094970 7.982701 6.867619 6.318486 7.918238 8.657792 7.809310 7.680920 0.000000 5.003784 5.827155 2.523767 7.010383 6.453642 6.435072 4.955165 7.109802 8.498507 4.178394 4.700447 2.688008 3.438996 2.162610 3.924843 1.094619 3.451280 2.191563 6.947064 6.976229 6.703015 7.024224 7.762234 6.198561 7.731943 9.061979 8.707133 9.059780 5.018870 0.000000 7.581840 4.929441 6.178735 8.491626 7.259934 8.604073 5.978743 8.675452 9.789955 6.248155 4.693287 5.418826 3.440587 3.923989 2.176249 3.440235 1.095256 2.180986 7.548483 7.254617 8.752244 9.527603 8.837140 7.923789 9.645585 10.680536 9.928861 9.927770 2.532716 4.359060 0.000000 7.089237 6.176235 4.940487 8.672956 7.761868 8.393801 6.275292 8.776160 10.121026 5.976440 5.427251 4.685543 3.927898 3.441116 3.442416 2.175641 2.181589 1.095134 8.164963 8.033995 8.596746 9.142012 9.199223 7.875292 9.568763 10.846709 10.295916 10.493034 4.361650 2.530589 2.511211 0.000000 0.9002643 0.2837160 0.2280025 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= 202 202 202 202 202 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= 9316 NPrTT= 48006 LenC2= 8432 LenP2D= 28067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.59D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.286573683201 -804.392008638973 -0.105434955772 -804.493515811581 -0.101507172608 -803.844678057325 0.648837754256 -804.557558396058 -0.712880338733 -804.581781453271 -0.024223057213 -804.615848546529 -0.034067093258 -804.620653156130 -0.004804609601 -804.621175576684 -0.000522420553 -804.621198629199 -0.000023052516 -804.621201124958 -0.000002495759 -804.621272014068 -0.000070889109 -804.621272295103 -0.000000281036 -804.621271944701 0.000000350403 -804.621272429434 -0.000000484733 -804.621272460447 -0.000000031013 -804.621272461019 -0.000000000572 -804.621272461132 -0.000000000113 -804.621272461160 -0.000000000028 -804.621272461145 0.000000000015 -804.621272461 20 8.018192209439e+02 -4.461758574353e+03 1.562700138796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.12234549e-01 4.81802952e-01 9.43989738e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022917080 -0.016164509 -0.006590935 -0.010542152 0.067898123 0.001711391 0.002590310 -0.061885813 -0.001183713 -0.002302605 0.005350583 -0.003146525 -0.001180882 -0.003201535 0.000749034 -0.024169924 0.008261253 0.005221831 -0.003372094 0.038901946 -0.002518735 0.001945410 -0.002017204 -0.000515308 0.000812751 -0.003204289 0.003395067 0.000768355 -0.021591536 -0.001791683 -0.004005023 -0.056489982 -0.000393263 -0.006702893 0.029238207 0.000620285 0.003363761 0.009488379 0.000544052 0.000572350 -0.005461102 -0.000451883 0.004681651 0.009767200 -0.000050431 0.006131917 -0.010085290 -0.000624406 0.006852399 0.009782737 -0.000225296 0.008202994 -0.008680633 -0.000649692 -0.002343351 0.005443350 0.005013189 0.002473721 0.004982498 -0.001245171 0.000872554 0.004039016 0.007794021 -0.000574997 -0.005515839 -0.003515318 -0.001325422 0.005819010 -0.001580504 0.005900090 -0.002912090 -0.001810222 -0.004824290 -0.004406348 -0.001063907 -0.005644148 -0.003702099 -0.001992132 0.000010119 0.001582687 0.007288677 -0.000215058 0.004983581 -0.003062958 -0.006132097 0.004525228 0.000461867 -0.005196354 -0.005474413 0.000191085 0.005032014 0.003800396 -0.000229518 0.005403813 -0.003071514 -0.000348898 0.067898123 0.013546706 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -804.636332035887 -804.636344254516 -0.000012218629 -804.636341278055 0.000002976461 -804.636344510058 -0.000003232003 -804.636344597638 -0.000000087580 -804.636344627837 -0.000000030198 -804.636344630208 -0.000000002371 -804.636344630389 -0.000000000181 -804.636344630414 -0.000000000025 -804.636344630421 -0.000000000007 -804.636344630 10 8.007056837874e+02 -4.430109777416e+03 1.547592934560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816316 -18.768825 -18.758256 -10.005182 -9.994814 -9.991144 -9.966411 -9.936733 -9.936731 -9.935729 -9.934451 -9.929104 -9.928366 -9.925813 -9.924045 -9.913318 -9.901811 -9.893923 -0.999385 -0.958743 -0.949243 -0.805429 -0.773902 -0.757734 -0.707302 -0.701819 -0.664072 -0.634294 -0.631372 -0.615176 -0.574575 -0.567558 -0.529145 -0.510053 -0.497584 -0.468850 -0.452852 -0.437496 -0.432610 -0.419539 -0.412200 -0.402233 -0.397835 -0.395160 -0.383352 -0.373184 -0.370939 -0.362207 -0.359583 -0.352761 -0.343266 -0.337650 -0.336496 -0.329805 -0.318605 -0.313539 -0.301434 -0.295364 -0.280402 -0.250120 -0.245227 -0.221063 -0.217776 -0.211443 -0.142419 -0.077377 -0.051040 -0.007455 0.028640 0.036946 0.062074 0.094374 0.097409 0.104287 0.112389 0.115917 0.120540 0.123559 0.126167 0.131999 0.137543 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22.489161 22.554792 22.562767 22.576613 22.590548 22.635083 22.639949 22.652421 22.677909 22.686447 22.700539 22.746681 22.776193 41.525661 41.544628 41.571555 29.115417 29.116807 29.117166 15.954142 15.954217 15.953378 15.957646 15.956397 15.955566 15.952001 15.952707 15.955517 15.955662 15.954004 15.953892 15.955760 15.956316 15.956374 2.489854 2.665282 2.593204 1.562142 1.483010 1.592210 1.646084 1.683987 1.617489 1.474257 1.393712 1.749629 1.627245 1.543943 1.563466 1.498051 1.375845 1.403116 1.440286 1.334995 1.460062 1.216585 1.049063 1.451312 1.324881 1.262224 1.318245 1.857874 2.034524 1.618211 1.511956 1.257047 1.292445 1.342572 1.322637 1.310951 1.554429 1.555851 1.477498 1.488221 1.892637 1.486583 1.287823 2.220064 1.948989 2.399383 1.987123 1.570795 1.569109 1.957558 2.051071 1.891878 1.163677 1.332298 1.425248 1.202056 1.312315 1.414382 1.475222 1.507173 1.415863 1.145487 1.214850 1.493203 1.347793 1.133773 1.503921 1.867959 1.299637 1.340500 1.473809 1.386886 1.415863 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57.392642 57.399151 57.390089 57.380669 105.845553 105.841178 105.839883 8.007056837874D+02 PT2557.700S 2017-09-13T15:53:13.000+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 28 29 30 31 32 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.175356 -0.159579 -0.139648 0.271392 -0.527502 -0.386893 0.222094 -0.717635 -0.745238 -0.011392 -0.198207 -0.156967 0.257747 0.314206 -0.380691 -0.368669 -0.231507 -0.235293 0.245119 0.259555 0.220353 0.234015 0.217611 0.244079 0.215831 0.218900 0.216245 0.225959 0.291190 0.290914 0.244581 0.244786 0.00000 -9.99114 -9.96641 -9.93673 -9.93673 -9.93573 -9.93445 -9.92910 -9.92837 -9.92581 -9.92404 -9.91332 -9.90181 -9.89392 -0.99938 -0.95874 -0.94924 -0.80543 -0.77390 -0.75773 -0.70730 -0.70182 -0.66407 -0.63429 -0.63137 -0.61518 -0.57457 -0.56756 -0.52915 -0.51005 -0.49758 -0.46885 -0.45285 -0.43750 -0.43261 -0.41954 -0.41220 -0.40223 -0.39783 -0.39516 -0.38335 -0.37318 -0.37094 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195 196 197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81632 -18.76882 -18.75826 -10.00518 -9.99481 -9.99114 -9.96641 -9.93673 -9.93673 -9.93573 -9.93445 -9.92910 -9.92837 -9.92581 -9.92404 -9.91332 -9.90181 -9.89392 -0.99938 -0.95874 -0.94924 -0.80543 -0.77390 -0.75773 -0.70730 -0.70182 -0.66407 -0.63429 -0.63137 -0.61518 -0.57457 -0.56756 -0.52915 -0.51005 -0.49758 -0.46885 -0.45285 -0.43750 -0.43261 -0.41954 -0.41220 -0.40223 -0.39783 -0.39516 -0.38335 -0.37318 -0.37094 -0.36221 -0.35958 -0.35276 -0.34327 -0.33765 -0.33650 -0.32981 -0.31861 -0.31354 -0.30143 -0.29536 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13237 0.85927 0.95170 0.90427 0.98104 1.17749 1.25990 0.15495 0.33365 0.43322 1.13255 0.85914 0.97649 0.86946 1.34576 1.05040 0.96154 0.43191 0.21622 0.35688 1.13257 0.85909 0.98153 0.86745 1.35562 1.05602 0.94062 0.41590 0.20610 0.34070 1.17436 0.81407 0.72346 0.48175 0.86358 0.84884 0.86134 0.01323 -0.01469 -0.03368 1.17424 0.81411 0.71958 0.66921 0.84843 0.90580 0.93061 0.06910 0.15454 0.24689 1.17446 0.81401 0.74740 0.64943 0.72559 0.90806 0.93925 0.09379 0.13772 0.17406 1.17432 0.81383 0.74647 0.41682 0.90785 0.90250 0.79315 -0.06507 -0.20398 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0.27785 0.51011 0.27209 0.51027 0.27636 0.50900 0.26579 0.50981 0.19888 0.51014 0.20047 0.51495 0.24546 0.51495 0.24497 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.187859 -0.200349 -0.155598 0.267750 -0.532515 -0.363775 0.249784 -0.703028 -0.734379 -0.006724 -0.192007 -0.172123 0.273034 0.316323 -0.378958 -0.366509 -0.228891 -0.232612 0.239337 0.264668 0.223750 0.233687 0.216609 0.241993 0.211645 0.217801 0.213369 0.225203 0.291311 0.289396 0.239592 0.240074 0.00000 -4.70619557e-01 4.06562040e-01 8.72351284e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1962 1.0334 0.2217 1.5962 -74.8307 -122.6076 -104.7327 0.2226 -2.5095 -0.3794 25.8930 -21.8839 -4.0091 0.2226 -2.5095 -0.3794 66.9138 4.0816 7.3802 19.4266 -3.3287 -0.4242 -2.0032 -3.2226 -3.2910 1.5960 -4198.9040 -1491.0680 -303.1137 77.4834 -21.6246 33.4309 0.7062 7.4228 5.2152 -924.4749 -882.3932 -265.3656 -2.2422 6.9426 3.9197 0 -804.6363446 3.63E-9 2.889E-5 19.2508089,-16.2701691,-2.9806398,0.1654678,-1.8657216,-0.2820821 C01 [X(C15H14O3)] -0.4706196 0.406562 0.0872351 @ -0.000136945 0.000036545 0.000045244 0.000007432 0.000004121 0.000009766 0.000008165 -0.000034150 0.000010957 -0.000047979 0.000062980 -0.000011357 -0.000010354 -0.000025353 0.000007013 0.000110006 -0.000104983 -0.000017630 -0.000003580 0.000023139 0.000020493 0.000007740 0.000001900 -0.000026223 0.000030052 -0.000011164 0.000006845 0.000105246 0.000027374 -0.000019509 -0.000039127 -0.000001516 -0.000040369 -0.000051010 0.000009264 0.000011305 0.000022099 -0.000006857 0.000011393 0.000003871 0.000000027 0.000002798 0.000010190 -0.000013752 -0.000002705 0.000014938 0.000006495 -0.000006091 0.000008340 -0.000031387 0.000002892 0.000000697 0.000022226 0.000005444 0.000000327 0.000003024 -0.000004377 0.000008560 0.000012664 -0.000004780 -0.000005118 0.000013312 0.000002783 -0.000004882 0.000006336 -0.000009439 0.000002657 -0.000001344 -0.000001769 -0.000001998 0.000000801 0.000008759 -0.000000811 0.000003363 0.000001542 -0.000000004 0.000005994 -0.000008008 0.000003695 0.000006644 -0.000005820 -0.000003870 0.000006779 -0.000007269 -0.000014297 0.000000502 0.000003511 -0.000019166 -0.000010344 0.000008155 -0.000001609 -0.000002847 0.000000593 -0.000003266 -0.000009795 0.000005851 228.1586999999999 AuxInfo=1/0/N:8,9,17,18,15,16,5,6,13,14,7,11,12,10,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s4;s1s7;s2s7;s3s10;s11;s12s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000178515 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:8,9,17,18,15,16,5,6,13,14,7,11,12,10,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s4;s1s7;s2s7;s3s10;s11;s12s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16989.inp" -scrdir="/scratch/" chk=000178515-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178515 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000114 0.000030 0.012990 0.004130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.154164e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1277.1748321692 208 488 208 64 64 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 0 228.1586999999999 AuxInfo=1/0/N:8,9,17,18,15,16,5,6,13,14,7,11,12,10,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s4;s1s7;s2s7;s3s10;s11;s12s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.831024 0.000000 2.709181 5.498619 0.000000 2.531880 4.345695 5.053662 0.000000 2.946732 2.852080 4.947009 1.554452 0.000000 1.493690 5.065926 4.194489 1.544810 2.499674 0.000000 2.441539 2.392695 3.681213 2.547466 1.515816 2.825531 0.000000 3.034712 4.825849 5.210409 1.550559 2.553617 2.537537 3.179728 0.000000 3.861217 5.295357 6.498336 1.547256 2.541894 2.506299 3.880885 2.539184 0.000000 1.380279 3.641163 2.419143 2.861918 2.528658 2.439258 1.385230 3.339585 4.322263 0.000000 3.778191 1.278404 4.220491 3.890862 2.567911 4.296652 1.475300 4.353651 5.104876 2.483519 0.000000 2.407130 4.232638 1.266516 4.344135 3.936197 3.779603 2.541553 4.601325 5.821245 1.505504 2.954372 0.000000 4.272048 2.419665 3.697650 5.079999 3.937308 5.182158 2.557194 5.394115 6.420197 2.896904 1.499459 2.538106 0.000000 3.761532 3.700435 2.421179 5.250537 4.446330 4.982363 2.931151 5.486053 6.704653 2.550054 2.539589 1.494968 1.423051 0.000000 5.685752 2.858887 4.873088 6.352274 5.086209 6.562423 3.847640 6.622852 7.620389 4.310453 2.518465 3.829206 1.413871 2.453444 0.000000 4.917198 4.876028 2.867616 6.622688 5.862223 6.247710 4.347017 6.771250 8.093235 3.851261 3.835424 2.511279 2.457723 1.415932 2.830503 0.000000 6.502845 4.269668 5.105118 7.521068 6.356406 7.562444 5.006066 7.716637 8.861481 5.182263 3.817505 4.323592 2.448872 2.828735 1.411550 2.448838 0.000000 6.181683 5.103531 4.277291 7.637301 6.683053 7.428264 5.207185 7.780990 9.069305 4.998494 4.332138 3.809826 2.832768 2.448718 2.450984 1.410539 1.417070 0.000000 3.506702 3.057909 5.502001 2.197420 1.109615 2.875277 2.155749 3.500500 2.649427 3.142002 2.973017 4.496047 4.345426 4.935876 5.398341 6.328847 6.690722 7.087792 0.000000 3.888339 2.553218 5.702325 2.205183 1.105227 3.469434 2.144984 2.716761 2.917492 3.338816 2.692314 4.618332 4.146700 4.893349 5.102849 6.282506 6.442895 6.945452 1.760800 0.000000 2.103517 5.200428 4.557352 2.198898 2.757525 1.107834 3.123194 3.510110 2.734208 2.853324 4.496244 4.124971 5.390224 5.245554 6.725002 6.494425 7.732806 7.634097 2.692473 3.816849 0.000000 2.055654 6.108981 4.617699 2.213188 3.487619 1.101877 3.846868 2.772500 2.823145 3.285910 5.320230 4.460185 6.131144 5.788635 7.530093 6.970455 8.466771 8.223747 3.889981 4.355588 1.805766 0.000000 4.040349 4.754502 6.080773 2.194046 2.813289 3.501843 3.631374 1.105073 2.788326 4.110384 4.553921 5.348062 5.702373 6.018691 6.790165 7.312758 7.955820 8.184493 3.732842 2.526769 4.361716 3.798207 0.000000 2.716768 4.595065 4.417265 2.212690 2.812066 2.808509 2.879315 1.104164 3.514888 2.818198 3.937246 3.840818 4.739323 4.693775 5.968618 5.896429 6.950054 6.919224 3.876374 3.004441 3.838198 3.109915 1.786698 0.000000 3.413391 5.922505 5.644737 2.201577 3.521511 2.794033 4.146741 1.105850 2.787839 4.060422 5.397153 5.250965 6.361239 6.295677 7.628630 7.519373 8.661517 8.613662 4.358070 3.762789 3.804422 2.574549 1.788958 1.785511 0.000000 4.200610 6.315761 6.890813 2.205352 3.516798 2.795073 4.723795 2.773692 1.106040 4.930123 6.033904 6.381148 7.273277 7.411343 8.527883 8.761222 9.718657 9.822335 3.709064 3.903009 3.129579 2.662377 3.111132 3.799619 2.564083 0.000000 4.137901 5.435955 6.740462 2.208928 2.808261 2.742882 4.111689 3.515820 1.106700 4.574153 5.283943 6.055546 6.597617 6.908601 7.769828 8.290556 9.015311 9.245086 2.465082 3.336087 2.503161 3.163460 3.818882 4.385695 3.800960 1.792328 0.000000 4.700026 5.209781 7.226553 2.189605 2.779458 3.477098 4.249622 2.806242 1.105377 4.943746 5.264460 6.433772 6.675538 7.148718 7.758127 8.555788 9.066354 9.419089 2.900157 2.722218 3.743206 3.845335 2.600897 3.821918 3.169001 1.785653 1.786061 0.000000 6.283602 2.507601 5.821771 6.551080 5.155639 6.968191 4.158674 6.856261 7.683988 4.909327 2.693450 4.694693 2.158589 3.434226 1.094537 3.924750 2.193508 3.453587 5.377226 4.984488 7.094970 7.982701 6.867619 6.318486 7.918239 8.657792 7.809311 7.680920 0.000000 5.003785 5.827155 2.523767 7.010383 6.453643 6.435071 4.955165 7.109802 8.498507 4.178394 4.700447 2.688008 3.438997 2.162611 3.924843 1.094619 3.451280 2.191563 6.947064 6.976229 6.703014 7.024224 7.762234 6.198562 7.731944 9.061979 8.707133 9.059781 5.018871 0.000000 7.581840 4.929441 6.178735 8.491626 7.259934 8.604073 5.978743 8.675452 9.789956 6.248154 4.693287 5.418826 3.440588 3.923989 2.176249 3.440235 1.095256 2.180986 7.548482 7.254617 8.752244 9.527604 8.837140 7.923789 9.645585 10.680536 9.928862 9.927771 2.532716 4.359060 0.000000 7.089238 6.176235 4.940487 8.672957 7.761868 8.393801 6.275292 8.776160 10.121026 5.976440 5.427250 4.685543 3.927899 3.441116 3.442417 2.175641 2.181589 1.095134 8.164963 8.033996 8.596746 9.142013 9.199224 7.875293 9.568763 10.846708 10.295917 10.493035 4.361650 2.530589 2.511211 0.000000 C15H14O3 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 0 228.1586999999999 AuxInfo=1/0/N:8,9,17,18,15,16,5,6,13,14,7,11,12,10,4,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:32OO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s4;s1s7;s2s7;s3s10;s11;s12s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9002645 0.2837160 0.2280025 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= 9316 NPrTT= 48006 LenC2= 8432 LenP2D= 28067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.59D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.303746341135 -804.332927320025 -0.029180978890 -804.043114461311 0.289812858714 -804.301766326416 -0.258651865105 -804.579445732970 -0.277679406554 -804.605799227060 -0.026353494090 -804.633131836813 -0.027332609753 -804.635737550961 -0.002605714148 -804.636040881454 -0.000303330492 -804.636090944779 -0.000050063325 -804.636095959120 -0.000005014341 -804.636336450352 -0.000240491232 -804.636332563506 0.000003886846 -804.636337035134 -0.000004471628 -804.636336968648 0.000000066486 -804.636337091801 -0.000000123153 -804.636337097859 -0.000000006058 -804.636337098538 -0.000000000679 -804.636337098660 -0.000000000121 -804.636337098629 0.000000000031 -804.636337098664 -0.000000000035 -804.636337099 21 8.007057102993e+02 -4.430109760722e+03 1.547592881155e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811810. 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= 21736 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= 9.31D-15 1.01D-09 XBig12= 1.04D+03 1.94D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 6.48D+02 4.84D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 1.95D+00 1.21D-01. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 9.74D-04 2.53D-03. 67 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 1.08D-07 2.17D-05. 11 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 1.64D-11 2.91D-07. 2 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 4.14D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 464 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.201 -4.722 188.333 7.821 1.295 91.326 395.151 -21.750 598.309 18.739 6.111 145.234 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2148.500S 2017-09-13T16:02:19.000+02:00 -18.81632 -18.76883 -18.75826 -10.00518 -9.99482 -9.99115 -9.96641 -9.93673 -9.93673 -9.93573 -9.93445 -9.92911 -9.92837 -9.92581 -9.92405 -9.91332 -9.90181 -9.89392 -0.99939 -0.95874 -0.94924 -0.80543 -0.77390 -0.75774 -0.70730 -0.70182 -0.66407 -0.63429 -0.63137 -0.61518 -0.57458 -0.56756 -0.52915 -0.51005 -0.49758 -0.46885 -0.45285 -0.43750 -0.43261 -0.41954 -0.41220 -0.40223 -0.39784 -0.39516 -0.38335 -0.37318 -0.37094 -0.36221 -0.35958 -0.35276 -0.34327 -0.33765 -0.33650 -0.32981 -0.31861 -0.31354 -0.30143 -0.29536 -0.28040 -0.25012 -0.24523 -0.22106 -0.21778 -0.21144 -0.14242 -0.07738 -0.05104 -0.00746 0.02864 0.03695 0.06207 0.09437 0.09741 0.10429 0.11239 0.11591 0.12054 0.12356 0.12617 0.13200 0.13754 0.14285 0.14941 0.15142 0.15548 0.17089 0.17562 0.18118 0.18727 0.19566 0.19942 0.20425 0.20757 0.21365 0.22605 0.23565 0.24690 0.25258 0.25624 0.26866 0.27005 0.27285 0.28663 0.28964 0.29336 0.29765 0.31253 0.32026 0.32179 0.32889 0.33149 0.34534 0.34953 0.35452 0.36112 0.36371 0.36897 0.37514 0.37815 0.38170 0.39371 0.39549 0.41084 0.41714 0.42313 0.42995 0.43506 0.45211 0.47704 0.48275 0.48899 0.49202 0.50345 0.51502 0.52680 0.53513 0.53616 0.55539 0.57258 0.58438 0.58947 0.61150 0.61398 0.63144 0.66576 0.68240 0.70623 0.74353 0.76709 0.78185 0.79854 0.80512 0.81869 0.83149 0.87155 0.88747 0.89330 0.91324 0.93412 0.93935 0.95207 0.96155 0.98131 0.98984 1.00394 1.02639 1.04414 1.06371 1.08770 1.09131 1.10286 1.11657 1.12721 1.13566 1.14695 1.15221 1.15984 1.18261 1.19492 1.22139 1.25003 1.26099 1.26197 1.30127 1.33517 1.43783 1.46609 1.64594 1.71705 1.80912 22.26761 22.45021 22.48916 22.55479 22.56277 22.57661 22.59055 22.63509 22.63995 22.65242 22.67791 22.68645 22.70054 22.74668 22.77619 41.52566 41.54463 41.57155 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.187860 -0.200340 -0.155594 0.267895 -0.532560 -0.363830 0.249739 -0.703063 -0.734378 -0.006667 -0.192033 -0.172131 0.273010 0.316339 -0.378937 -0.366507 -0.228888 -0.232609 0.239345 0.264672 0.223758 0.233683 0.216610 0.241991 0.211642 0.217793 0.213361 0.225197 0.291304 0.289395 0.239590 0.240073 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C C C C C C C C C -0.187860 -0.200340 -0.155594 0.267895 -0.028543 0.093611 0.249739 -0.032820 -0.078027 -0.006667 -0.192033 -0.172131 0.273010 0.316339 -0.087633 -0.077113 0.010702 0.007464 0.00000 -4.76131434e-01 -3.99774464e-01 -8.82725425e-02 2.42200661e+02 -4.72222272e+00 1.88332900e+02 7.82106333e+00 1.29458508e+00 9.13263025e+01 -10.2760 -5.6147 -0.0005 -0.0003 -0.0002 9.5314 40.8634 68.5390 81.7986 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.8163 68.5193 81.7933 125.4824 159.6792 172.5291 178.7076 201.0434 223.7655 257.9963 271.9858 285.3324 292.1851 354.8547 366.3992 394.2705 408.7068 418.0260 420.9584 444.0434 458.0405 529.7074 549.9193 561.1020 617.6585 656.4394 689.4915 700.0478 728.5108 766.1183 803.4553 845.8671 858.6010 866.0397 895.9565 914.6435 934.3114 939.8281 941.7293 970.7520 985.8172 995.6778 1013.2745 1015.9643 1033.6842 1073.1538 1087.4313 1134.0590 1152.9946 1171.5834 1186.8110 1189.4443 1197.9082 1254.8060 1267.0046 1284.6656 1296.8000 1306.8507 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