Gaussian 09 GINC-KIMIK2025 CBGUSER 000114454 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.1171 0 1 AuxInfo=1/0/N:12,11,10,9,8,5,4,3,6,2,7,1/CRV:11.3,12.1/rA:32O1CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s1s2s6;s4;s8;s9;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3731.inp" -scrdir="/scratch/" chk=000114454.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000114454 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 3 4 7 13 5 14 15 8 16 17 6 18 19 7 20 21 9 22 23 10 24 25 11 26 27 12 28 29 30 31 32 1.206 1.5408 1.5327 1.5316 1.1184 1.543 1.1018 1.105 1.5334 1.1119 1.1072 1.5336 1.1046 1.1027 1.5165 1.1047 1.1065 1.5348 1.1074 1.1069 1.5344 1.1076 1.1071 1.5353 1.1068 1.107 1.5271 1.1076 1.1078 1.0958 1.0958 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 7 2 2 2 5 5 14 2 2 2 8 8 16 3 3 3 6 6 18 5 5 5 7 7 20 1 1 2 4 4 4 9 9 22 8 8 8 10 10 24 9 9 9 11 11 26 10 10 10 12 12 28 11 11 11 30 30 31 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 4 7 13 7 13 13 5 14 15 14 15 15 8 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 2 6 6 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 114.2447 105.2483 109.72 111.0444 109.1314 107.1828 106.9991 111.2733 110.7401 111.3694 110.4093 106.1048 112.0192 108.8389 110.1837 109.9387 110.1611 105.4845 106.9013 110.5745 111.1165 110.5833 111.4715 106.2497 106.4432 112.5789 112.0272 110.8272 109.6927 105.3246 125.2126 124.6661 110.1185 111.2569 109.9206 110.0204 109.7898 109.8908 105.8193 111.412 109.8528 109.9445 109.8604 109.8862 105.729 111.4593 110.0093 109.9651 109.7711 109.7432 105.734 111.7139 109.8799 109.8493 109.7146 109.7005 105.812 111.1688 111.6375 111.6127 107.4156 107.391 107.3851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 4 4 4 7 7 7 13 13 13 3 3 3 7 7 7 13 13 13 3 3 4 4 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 5 5 20 20 21 21 4 4 4 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 14 15 5 14 15 5 14 15 8 16 17 8 16 17 8 16 17 1 6 1 6 1 6 6 18 19 6 18 19 6 18 19 9 22 23 9 22 23 9 22 23 7 20 21 7 20 21 7 20 21 1 2 1 2 1 2 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 -140.9177 97.2175 -20.5406 -18.8471 -140.7119 101.53 96.1765 -25.6883 -143.4464 -71.202 167.0189 51.807 169.9602 48.181 -67.0309 52.0227 -69.7565 175.0317 -170.8317 9.7617 -46.7124 133.8811 72.4009 -107.0057 21.2002 -99.2326 143.0332 143.0045 22.5717 -95.1624 -99.3879 140.1793 22.4452 -179.791 -57.9618 58.1837 -58.6444 63.1848 179.3303 57.1873 179.0165 -64.838 -14.9396 -136.5548 104.9557 105.4876 -16.1276 -134.6171 -136.5488 101.836 -16.6535 -176.2276 3.1829 -53.5039 125.9066 62.3756 -118.214 179.9815 58.0057 -57.9468 58.0763 -63.8995 -179.852 -57.9181 -179.8939 64.1536 -179.9903 58.0075 -58.054 -58.019 179.9788 63.9174 57.9044 -64.0979 179.8407 179.9987 -57.9885 58.0251 -57.8615 64.1512 -179.8352 57.9341 179.9469 -64.0395 -179.9682 60.1043 -60.0885 57.9241 -62.0035 177.8037 -57.909 -177.8365 61.9707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6328 NPrTT= 31188 LenC2= 5682 LenP2D= 18878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.49D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00261 0.00300 0.00308 0.00312 0.00323 0.00331 0.00408 0.01531 0.02124 0.03409 0.03416 0.03439 0.03456 0.03479 0.03580 0.03871 0.04364 0.04575 0.04726 0.04770 0.04782 0.04803 0.04884 0.05164 0.05453 0.05483 0.05568 0.05851 0.06335 0.06681 0.06932 0.06945 0.08370 0.08400 0.08404 0.08426 0.08439 0.08492 0.09571 0.10809 0.12232 0.12252 0.12277 0.12282 0.12297 0.14420 0.15978 0.16000 0.16109 0.20010 0.21481 0.21726 0.21906 0.21910 0.21939 0.23591 0.24869 0.25651 0.26876 0.28398 0.28464 0.28952 0.29004 0.29097 0.29426 0.29550 0.30047 0.31686 0.32369 0.32400 0.32840 0.32845 0.32859 0.32869 0.32887 0.32908 0.32915 0.32924 0.32937 0.33133 0.33157 0.33289 0.33445 0.33521 0.33961 0.34140 0.34195 0.34784 0.84041 RFO step: Lambda=-1.06197078D-08. 1 2 0.00076237 0.00000029 0.00000025 0.00000014 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 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.37171 2.93194 2.91713 2.91859 2.10668 2.94219 2.08489 2.09510 2.91938 2.09344 2.09704 2.92623 2.09138 2.08501 2.90537 2.08552 2.09628 2.92011 2.09879 2.09679 2.92033 2.09760 2.09806 2.92126 2.09849 2.09821 2.91786 2.09619 2.09607 2.08932 2.09115 2.09104 2.04155 1.81221 1.89408 1.97615 1.88735 1.84113 1.82436 1.97196 1.90844 1.96170 1.92063 1.87653 1.97862 1.89247 1.90168 1.91700 1.91183 1.85828 1.81540 1.91740 1.96415 1.92001 1.97046 1.87639 1.82834 2.01219 1.93989 1.93873 1.87744 1.86414 2.18448 2.19014 1.90853 1.97134 1.90539 1.91701 1.90651 1.90426 1.85573 1.97711 1.90663 1.90715 1.90788 1.90750 1.85349 1.97812 1.90875 1.90799 1.90549 1.90562 1.85375 1.97197 1.90495 1.90483 1.91225 1.91208 1.85400 1.94691 1.93696 1.93691 1.88140 1.88119 1.87768 -2.72592 1.41903 -0.67010 -0.53518 -2.67342 1.52064 1.41736 -0.72087 -2.81000 -1.20020 2.94933 0.93351 2.97666 0.84301 -1.17282 0.94317 -1.19048 3.07688 -2.91311 0.22141 -0.68126 2.45327 1.37930 -1.76935 0.65537 -1.39918 2.79397 2.80028 0.74573 -1.34430 -1.39209 2.83654 0.74651 -3.13844 -1.01377 1.01461 -1.01848 1.10619 3.13457 1.01669 3.14136 -1.11344 -0.50863 -2.64493 1.51396 1.54412 -0.59218 -2.71647 -2.64308 1.50381 -0.62048 -2.96896 0.17973 -0.78556 2.36312 1.24878 -1.88572 3.12619 0.99497 -1.02589 1.00215 -1.12906 3.13325 -1.01971 3.13225 1.11139 3.13109 1.00072 -1.02211 -1.02158 3.13124 1.10841 1.00018 -1.13018 3.13017 3.13534 -1.01574 1.00352 -1.01567 1.11644 3.13570 1.00403 3.13613 -1.12779 3.13753 1.03926 -1.04767 1.00952 -1.08876 3.10750 -1.01791 -3.11619 1.08007 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00001 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 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00005 -0.00007 0.00011 -0.00007 -0.00001 0.00007 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 0.00013 -0.00005 -0.00008 0.00010 0.00001 0.00007 0.00000 -0.00005 -0.00002 0.00000 -0.00004 -0.00002 0.00000 0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00002 -0.00004 0.00005 0.00004 -0.00006 -0.00003 0.00001 0.00000 0.00008 0.00000 -0.00002 -0.00004 0.00006 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00018 0.00019 0.00015 0.00006 0.00007 0.00003 0.00021 0.00023 0.00019 0.00027 0.00028 0.00025 0.00039 0.00039 0.00036 0.00035 0.00035 0.00032 -0.00034 -0.00013 -0.00045 -0.00024 -0.00051 -0.00030 0.00005 0.00011 0.00008 0.00011 0.00017 0.00013 0.00006 0.00012 0.00009 0.00003 0.00004 0.00003 0.00000 0.00001 0.00000 0.00005 0.00007 0.00005 -0.00011 -0.00005 -0.00004 -0.00014 -0.00009 -0.00007 -0.00009 -0.00004 -0.00002 0.00037 0.00016 0.00030 0.00009 0.00035 0.00014 0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 0.00002 0.00001 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00005 0.00003 0.00003 0.00003 0.00005 0.00005 0.00005 0.00006 0.00006 0.00005 0.00004 0.00004 0.00004 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00006 0.00003 -0.00004 -0.00003 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00009 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00008 0.00004 -0.00008 -0.00008 0.00012 -0.00004 0.00009 0.00003 0.00001 -0.00006 -0.00003 -0.00005 0.00000 -0.00002 0.00005 0.00005 -0.00002 -0.00004 -0.00010 0.00000 0.00003 0.00011 -0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00003 -0.00003 0.00004 0.00002 -0.00006 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00014 0.00011 0.00006 0.00006 0.00003 -0.00002 0.00025 0.00022 0.00017 0.00042 0.00040 0.00043 0.00042 0.00040 0.00043 0.00037 0.00034 0.00038 -0.00018 -0.00020 -0.00024 -0.00026 -0.00030 -0.00032 0.00005 0.00007 0.00015 0.00013 0.00016 0.00024 0.00006 0.00009 0.00017 0.00012 0.00015 0.00015 0.00012 0.00014 0.00015 0.00015 0.00018 0.00018 -0.00020 -0.00017 -0.00014 -0.00032 -0.00028 -0.00026 -0.00024 -0.00020 -0.00018 0.00023 0.00024 0.00020 0.00022 0.00017 0.00019 0.00031 0.00030 0.00029 0.00026 0.00026 0.00024 0.00027 0.00027 0.00025 0.00007 0.00007 0.00008 0.00007 0.00008 0.00008 0.00008 0.00008 0.00009 0.00015 0.00015 0.00015 0.00013 0.00013 0.00013 0.00014 0.00014 0.00014 0.00004 0.00004 0.00003 0.00003 0.00004 0.00003 0.00004 0.00005 0.00003 0.00003 -0.00002 0.00014 -0.00010 -0.00004 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00006 0.00001 -0.00001 -0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00011 0.00006 0.00017 -0.00014 -0.00016 0.00022 -0.00004 0.00015 0.00003 -0.00004 -0.00009 -0.00003 -0.00009 -0.00002 -0.00002 0.00008 0.00005 0.00001 -0.00006 -0.00010 -0.00002 -0.00001 0.00015 0.00003 -0.00005 -0.00004 0.00004 -0.00002 0.00011 -0.00003 0.00002 -0.00002 0.00001 0.00003 0.00003 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00032 0.00030 0.00021 0.00012 0.00010 0.00001 0.00046 0.00044 0.00036 0.00070 0.00068 0.00068 0.00081 0.00079 0.00079 0.00072 0.00070 0.00070 -0.00052 -0.00032 -0.00070 -0.00050 -0.00082 -0.00062 0.00010 0.00018 0.00023 0.00024 0.00033 0.00037 0.00012 0.00021 0.00026 0.00015 0.00019 0.00018 0.00011 0.00015 0.00015 0.00021 0.00024 0.00024 -0.00031 -0.00022 -0.00018 -0.00046 -0.00037 -0.00033 -0.00033 -0.00024 -0.00020 0.00060 0.00040 0.00051 0.00031 0.00053 0.00033 0.00034 0.00033 0.00033 0.00029 0.00027 0.00027 0.00029 0.00028 0.00028 0.00010 0.00011 0.00012 0.00011 0.00012 0.00013 0.00011 0.00011 0.00012 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 0.00018 0.00018 0.00018 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00006 0.00006 0.00006 2.37174 2.93192 2.91727 2.91849 2.10664 2.94221 2.08488 2.09511 2.91937 2.09343 2.09702 2.92630 2.09139 2.08500 2.90531 2.08552 2.09626 2.92012 2.09879 2.09678 2.92033 2.09760 2.09805 2.92127 2.09849 2.09821 2.91787 2.09619 2.09606 2.08931 2.09114 2.09104 2.04144 1.81228 1.89425 1.97601 1.88719 1.84135 1.82433 1.97211 1.90847 1.96166 1.92054 1.87650 1.97853 1.89245 1.90166 1.91708 1.91188 1.85829 1.81534 1.91731 1.96413 1.92000 1.97061 1.87642 1.82829 2.01215 1.93993 1.93871 1.87755 1.86411 2.18450 2.19012 1.90854 1.97137 1.90543 1.91696 1.90651 1.90425 1.85573 1.97711 1.90664 1.90715 1.90789 1.90749 1.85349 1.97813 1.90873 1.90800 1.90548 1.90563 1.85374 1.97197 1.90496 1.90484 1.91224 1.91208 1.85400 1.94691 1.93695 1.93691 1.88139 1.88119 1.87769 -2.72561 1.41932 -0.66989 -0.53507 -2.67332 1.52065 1.41783 -0.72043 -2.80964 -1.19950 2.95001 0.93419 2.97747 0.84380 -1.17202 0.94389 -1.18978 3.07758 -2.91363 0.22109 -0.68196 2.45277 1.37848 -1.76997 0.65546 -1.39900 2.79420 2.80052 0.74606 -1.34393 -1.39197 2.83676 0.74677 -3.13829 -1.01358 1.01479 -1.01837 1.10634 3.13472 1.01689 -3.14158 -1.11321 -0.50894 -2.64515 1.51378 1.54366 -0.59255 -2.71681 -2.64340 1.50358 -0.62068 -2.96835 0.18013 -0.78505 2.36343 1.24930 -1.88540 3.12654 0.99530 -1.02556 1.00244 -1.12879 3.13352 -1.01942 3.13253 1.11166 3.13119 1.00083 -1.02199 -1.02147 3.13136 1.10854 1.00029 -1.13007 3.13030 3.13553 -1.01555 1.00372 -1.01548 1.11662 3.13589 1.00421 3.13631 -1.12761 3.13758 1.03931 -1.04762 1.00957 -1.08871 3.10755 -1.01785 -3.11613 1.08013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.003326 0.000762 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.787982e-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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 3 4 7 13 5 14 15 8 16 17 6 18 19 7 20 21 9 22 23 10 24 25 11 26 27 12 28 29 30 31 32 1.2551 1.5515 1.5437 1.5445 1.1148 1.5569 1.1033 1.1087 1.5449 1.1078 1.1097 1.5485 1.1067 1.1033 1.5375 1.1036 1.1093 1.5453 1.1106 1.1096 1.5454 1.11 1.1102 1.5459 1.1105 1.1103 1.5441 1.1093 1.1092 1.1056 1.1066 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 7 2 2 2 5 5 14 2 2 2 8 8 16 3 3 3 6 6 18 5 5 5 7 7 20 1 1 2 4 4 4 9 9 22 8 8 8 10 10 24 9 9 9 11 11 26 10 10 10 12 12 28 11 11 11 30 30 31 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 4 7 13 7 13 13 5 14 15 14 15 15 8 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 2 6 6 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 116.9722 103.8322 108.523 113.2248 108.1372 105.4889 104.5283 112.985 109.3455 112.397 110.0438 107.5173 113.3666 108.4304 108.9583 109.8358 109.5396 106.4716 104.0147 109.8592 112.5376 110.0083 112.8988 107.5091 104.7562 115.29 111.1476 111.0812 107.5694 106.8075 125.1618 125.4861 109.3508 112.9497 109.171 109.8366 109.2351 109.1058 106.3253 113.28 109.2421 109.2716 109.3137 109.2917 106.197 113.3378 109.3631 109.3198 109.1763 109.1843 106.212 112.9858 109.1457 109.1389 109.5637 109.5543 106.2265 111.5495 110.9795 110.9766 107.796 107.7844 107.5833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 4 4 4 7 7 7 13 13 13 3 3 3 7 7 7 13 13 13 3 3 4 4 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 5 5 20 20 21 21 4 4 4 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 14 15 5 14 15 5 14 15 8 16 17 8 16 17 8 16 17 1 6 1 6 1 6 6 18 19 6 18 19 6 18 19 9 22 23 9 22 23 9 22 23 7 20 21 7 20 21 7 20 21 1 2 1 2 1 2 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 -156.1839 81.3043 -38.3941 -30.6638 -153.1756 87.126 81.2089 -41.3029 -161.0013 -68.7663 168.9843 53.486 170.5501 48.3008 -67.1976 54.0399 -68.2095 176.2922 -166.9092 12.6861 -39.0335 140.5617 79.0282 -101.3765 37.5498 -80.1673 160.0826 160.4444 42.7274 -77.0227 -79.7609 162.522 42.7719 -179.8194 -58.0848 58.133 -58.3548 63.3798 179.5977 58.2519 -180.0135 -63.7956 -29.1425 -151.5431 86.7436 88.4714 -33.9293 -155.6425 -151.4372 86.1622 -35.5511 -170.1086 10.2977 -45.0094 135.3969 71.5496 -108.044 179.1177 57.0079 -58.7793 57.4192 -64.6906 179.5222 -58.4253 179.4649 63.6777 179.398 57.3371 -58.5625 -58.5322 179.407 63.5073 57.3062 -64.7546 179.3457 179.6415 -58.1977 57.4977 -58.1936 63.9671 179.6625 57.5265 179.6873 -64.6173 179.7674 59.545 -60.027 57.8412 -62.3811 178.0468 -58.3219 -178.5443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:12,11,10,9,8,5,4,3,6,2,7,1/CRV:11.3,12.1/rA:32O1CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s1s2s6;s4;s8;s9;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.435179 0.000000 3.605693 1.540799 0.000000 2.966110 1.532711 2.581234 0.000000 3.607020 2.478941 1.543029 3.768719 0.000000 2.415489 2.498633 2.471635 3.698148 1.533647 0.000000 1.205980 1.531559 2.441518 2.526017 2.443048 1.516486 0.000000 4.387323 2.542245 3.196397 1.533444 4.661467 4.957648 3.889573 0.000000 5.332366 3.902459 4.577925 2.532471 6.017439 6.194536 5.052015 1.534752 0.000000 6.732233 5.077769 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0.26587 0.51011 0.25316 0.51462 0.27414 0.51639 0.26031 0.51618 0.26138 0.50797 0.23717 0.50674 0.24752 0.51496 0.28938 0.51694 0.27257 0.51443 0.28760 0.51498 0.29043 0.51515 0.29315 0.51497 0.29219 0.51507 0.28790 0.51486 0.28679 0.51566 0.26559 0.51522 0.27210 0.51514 0.27133 -0.3682 2.9203 -0.2718 2.9559 -75.9575 -82.7612 -73.4006 9.5608 -0.9420 0.6986 1.4156 -5.3881 3.9725 9.5608 -0.9420 0.6986 66.8302 4.9605 -1.8859 -7.8761 19.2342 -5.0783 19.2075 -3.1756 -2.7766 4.2514 -5203.9984 -554.6928 -173.4509 55.3211 2.1590 7.0194 8.1105 -13.3084 3.5617 -1020.6392 -874.0204 -117.7065 6.5983 -6.8789 -11.0984 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 0 148.1171 AuxInfo=1/0/N:12,11,10,9,8,5,4,3,6,2,7,1/CRV:11.3,12.1/rA:32O1CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s1s2s6;s4;s8;s9;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.488585 0.000000 3.646013 1.551515 0.000000 3.012477 1.543676 2.638695 0.000000 3.657809 2.458294 1.556938 3.865162 0.000000 2.485797 2.514499 2.447367 3.792716 1.548497 0.000000 1.255053 1.544453 2.436867 2.578486 2.444256 1.537454 0.000000 4.467560 2.580932 3.268471 1.544867 4.719790 5.038945 3.955272 0.000000 5.423897 3.959962 4.679801 2.576062 6.150104 6.329795 5.149066 1.545257 0.000000 6.850890 5.162228 5.690439 3.960567 7.206833 7.603378 6.495256 2.581392 1.545373 0.000000 7.944363 6.507556 7.087947 5.158813 8.609952 8.896863 7.729772 3.965268 2.582760 1.545866 0.000000 9.337532 7.738660 8.203580 6.500994 9.736624 10.171352 9.054692 5.157821 3.961203 2.576439 1.544065 0.000000 2.892440 1.114806 2.179209 2.167288 2.859133 3.066469 2.132540 2.763360 4.211295 5.228317 6.643604 7.764293 0.000000 4.573982 2.227387 1.103274 3.114083 2.224918 3.423352 3.395451 3.220111 4.668291 5.406994 6.877065 7.830106 2.448482 0.000000 4.010197 2.185406 1.108678 2.754974 2.199194 2.851437 2.901900 3.408547 4.592658 5.648749 6.927996 8.088272 3.077165 1.784017 0.000000 2.670186 2.165977 3.552054 1.107800 4.556552 4.172106 2.720142 2.185243 2.814572 4.252636 5.285574 6.685287 2.534187 4.090481 3.745763 0.000000 3.291783 2.174267 2.843872 1.109706 4.049416 3.885413 2.877092 2.182845 2.809894 4.256936 5.282531 6.689990 3.083982 3.462927 2.517691 1.776456 0.000000 4.059456 2.863113 2.195349 4.376379 1.106710 2.189835 2.930189 5.069587 6.581471 7.525064 8.994779 10.037213 2.828252 2.470207 3.096095 4.987268 4.788454 0.000000 4.569800 3.432874 2.226718 4.708285 1.103341 2.223689 3.392931 5.493244 6.871672 7.877603 9.258367 10.349841 3.913932 2.715355 2.476651 5.482707 4.709597 1.782389 0.000000 2.776363 3.362188 3.416666 4.686168 2.252978 1.103610 2.191421 5.939084 7.247717 8.518650 9.823988 11.094264 3.661653 4.284999 3.928392 4.906797 4.874527 2.471547 2.809254 0.000000 2.871103 3.143298 2.929818 4.134710 2.206316 1.109303 2.150340 5.458670 6.604255 7.942425 9.140409 10.468671 3.926441 3.978226 2.913559 4.532936 3.922337 3.086860 2.459132 1.776654 0.000000 4.663345 2.810055 3.625591 2.178762 4.938287 5.313341 4.192114 1.110633 2.179936 2.805648 4.252902 5.271181 2.530016 3.416611 4.057342 2.535790 3.096790 5.048714 5.808059 6.083556 5.921124 0.000000 5.051219 2.820468 2.936819 2.186578 4.476247 5.095329 4.300772 1.109574 2.177471 2.811079 4.249275 5.275210 3.082338 2.631175 2.964371 3.102920 2.544567 4.852641 5.085826 6.061288 5.472729 1.776922 0.000000 5.236556 4.239073 5.247655 2.795684 6.606041 6.561542 5.217859 2.179560 1.110005 2.180590 2.816869 4.252456 4.412949 5.369878 5.242512 2.577308 3.120715 7.004637 7.422746 7.390892 6.855615 2.538278 3.093090 0.000000 5.594448 4.250805 4.800458 2.810173 6.271505 6.392981 5.313271 2.180120 1.110244 2.180483 2.807029 4.249587 4.753016 4.906854 4.455572 3.147021 2.587013 6.866057 6.875556 7.378991 6.480921 3.095690 2.529461 1.775464 0.000000 7.245333 5.283638 5.504480 4.252980 7.047062 7.640231 6.710608 2.806999 2.181579 1.110475 2.179590 2.804862 5.397382 5.073275 5.393976 4.790230 4.458787 7.375117 7.597493 8.602620 7.954140 3.120587 2.579519 3.096971 2.541507 0.000000 6.977849 5.284110 5.910298 4.249336 7.358419 7.791056 6.643045 2.815848 2.180908 1.110327 2.179583 2.799684 5.112832 5.536760 6.069656 4.439919 4.791248 7.518248 8.108044 8.622427 8.269729 2.582840 3.146087 2.532513 3.096451 1.776081 0.000000 8.061915 6.684608 7.161335 5.277757 8.690454 8.937771 7.837809 4.249268 2.811434 2.178289 1.109258 2.182119 6.995514 7.032645 6.830953 5.471031 5.165787 9.198091 9.253594 9.917472 9.047876 4.783673 4.432631 3.144619 2.578778 2.531107 3.093391 0.000000 7.816117 6.680684 7.474250 5.269410 8.941093 9.061975 7.774610 4.251738 2.805824 2.178150 1.109190 2.181948 6.775298 7.371881 7.371889 5.160823 5.448774 9.310433 9.673515 9.929685 9.320683 4.449956 4.782373 2.583518 3.120264 3.093327 2.535447 1.774368 0.000000 10.132579 8.668283 9.171091 7.355516 10.708612 11.074704 9.924478 6.098125 4.781162 3.540013 2.204680 1.105618 8.738838 8.850099 8.996533 7.466128 7.465896 11.052042 11.315028 12.004786 11.318609 6.263770 6.262325 4.943731 4.935687 3.819741 3.817985 2.528953 2.531799 0.000000 9.667017 7.859584 8.116252 6.720638 9.659609 10.238467 9.248780 5.313120 4.284540 2.841449 2.198223 1.106589 7.918528 7.644512 7.951982 7.074405 6.856396 9.966215 10.178737 11.198437 10.516241 5.483619 5.196150 4.817141 4.477794 2.616680 3.157537 2.550042 3.108428 1.787396 0.000000 9.464386 7.860271 8.399937 6.717161 9.891774 10.351565 9.198361 5.319123 4.283278 2.845138 2.198143 1.106533 7.728129 7.964979 8.428040 6.838240 7.075732 10.075868 10.568984 11.213236 10.756595 5.198146 5.504058 4.470184 4.813336 3.171708 2.615310 3.108408 2.546538 1.787218 1.785711 0.000000 2.5766902 0.2615904 0.2435290 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= 155 155 155 155 155 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 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= 5651 LenP2D= 18732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.59D-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= 156 156 156 156 156 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -505.343271419145 -505.473031995134 -0.129760575989 -505.637378845375 -0.164346850241 -505.160655743595 0.476723101780 -505.643843347370 -0.483187603776 -505.695488363633 -0.051645016263 -505.695775874458 -0.000287510824 -505.695805452999 -0.000029578541 -505.695765868898 0.000039584100 -505.695765821506 0.000000047392 -505.695765965353 -0.000000143847 -505.695765989929 -0.000000024576 -505.695765996092 -0.000000006163 -505.695765996166 -0.000000000074 -505.695765996165 0.000000000001 -505.695765996 15 5.034539277612e+02 -2.559195868904e+03 8.581799661641e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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. -1.44878752e-01 1.14892883e+00 -1.06920306e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001561200 -0.076922721 0.006578476 -0.000360598 0.002617841 -0.000067368 -0.007390336 0.005927336 0.001883198 -0.001799940 -0.007275357 0.006097516 0.008796993 0.010456373 -0.000145934 0.011878112 0.005283823 -0.005337667 -0.000172993 0.061705275 -0.001451173 0.000921086 -0.002909131 -0.004107030 0.000141534 0.004152970 0.003886802 -0.001113600 -0.004451290 -0.003768787 -0.001093200 0.000194630 0.000266117 -0.005842086 -0.001570139 -0.001647651 0.000098050 -0.001952887 -0.004132782 -0.000333983 0.002174808 -0.000046633 -0.000790531 -0.002389689 -0.001483883 -0.000402860 0.002081103 0.000940608 0.000889525 0.002335642 -0.001190003 0.000034540 -0.000584281 0.001111831 0.000452961 0.001537791 -0.000076848 -0.000343354 -0.002747447 0.000680067 -0.001581180 -0.001975528 -0.000576565 0.000312879 -0.001476707 0.001491476 -0.000635135 0.001355379 -0.001407733 0.000081763 -0.000913673 0.001452917 0.000097124 0.001371553 -0.001598746 0.000112916 0.001637339 -0.001627320 -0.000088849 -0.001357136 0.001680351 0.000935115 0.000802526 -0.000888927 0.000836330 -0.000659212 0.000946511 -0.006252646 -0.002229106 -0.002405098 0.000848677 0.006641061 -0.001848931 0.000202487 -0.000861145 0.006793210 0.076922721 0.010570518 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -505.704653625330 -505.704661018496 -0.000007393166 -505.704660585365 0.000000433131 -505.704661115218 -0.000000529852 -505.704661121367 -0.000000006149 -505.704661122371 -0.000000001004 -505.704661122385 -0.000000000015 -505.704661122375 0.000000000011 -505.704661122 8 5.029560156105e+02 -2.542398644157e+03 8.500614197887e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.752879 -9.982530 -9.908235 -9.903911 -9.903648 -9.900453 -9.891228 -9.888869 -9.886354 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0.828791 0.847494 0.863947 0.891017 0.906125 0.921265 0.937721 0.968841 0.980493 0.984484 1.000625 1.007731 1.031440 1.041805 1.060006 1.082073 1.085467 1.095062 1.107538 1.121124 1.166276 1.170736 1.172444 1.186103 1.198417 1.227864 1.259834 1.278995 1.350174 1.385443 1.432732 1.539406 1.689108 22.425634 22.518907 22.548912 22.576027 22.604724 22.630957 22.656041 22.663770 22.674230 22.689703 22.697810 41.554143 29.116802 15.956127 15.956630 15.956219 15.957975 15.957832 15.957559 15.957928 15.958941 15.958131 15.958225 15.957729 2.654562 1.381541 1.322685 1.354728 1.400483 1.486126 1.492292 1.448747 1.314201 1.282298 1.177759 1.290487 1.063858 0.844857 1.577249 0.994799 1.092232 1.181264 1.038518 1.177809 1.153106 1.257201 1.690552 1.314625 1.296647 1.237025 1.307413 1.294266 1.266995 1.282068 1.172141 1.195370 1.016850 1.518459 2.248698 1.955594 0.982064 1.106473 1.084140 0.938694 1.083633 1.075622 1.036178 1.160491 1.090998 1.260343 1.256835 1.093487 1.050375 1.196446 1.218233 1.074126 1.366012 1.159360 0.962225 1.273013 1.243861 1.067098 1.120087 1.331611 1.378344 1.230238 1.505267 1.490639 1.542263 1.481601 1.463452 1.397055 1.308600 1.278804 1.631682 1.631528 1.504022 1.086805 1.337555 1.375182 1.388043 1.762478 1.888487 1.683658 1.756859 1.651003 1.640285 2.193770 2.167684 2.104410 2.094875 2.075634 2.394432 1.954713 2.286207 1.755956 2.343526 1.678727 2.968816 2.368756 1.882653 1.717215 2.065285 1.882677 2.245436 2.399126 2.097797 2.343430 3.071206 2.880305 2.967372 2.914447 3.081538 3.054315 3.108126 3.093095 2.850292 2.974541 2.681046 3.088609 2.879649 2.683012 2.547119 2.574265 2.556499 2.597031 2.653902 2.627305 2.573355 2.587286 2.721929 2.594865 2.611701 2.806993 2.659563 2.769621 2.727035 2.818594 2.868238 5.156309 57.418436 57.417405 57.408097 57.416798 57.411339 57.400279 57.388195 57.372959 57.381210 57.379193 57.375620 105.843688 5.029560156105D+02 PT1312.200S Wed Oct 4 04:41:53 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.153303 -0.131719 -0.490479 -0.462041 -0.443077 -0.517007 0.075167 -0.383017 -0.380233 -0.361848 -0.359641 -0.709761 0.250310 0.230295 0.218456 0.236730 0.211236 0.223294 0.222442 0.254855 0.245735 0.195662 0.210493 0.197976 0.194591 0.191697 0.192834 0.197028 0.198347 0.218755 0.212683 0.213538 0.00000 -9.90045 -9.89123 -9.88887 -9.88635 -9.88556 -9.88474 -9.87797 -0.94805 -0.76646 -0.72501 -0.69883 -0.66312 -0.62802 -0.61103 -0.56238 -0.53030 -0.51358 -0.51046 -0.46765 -0.43200 -0.42344 -0.40839 -0.39798 -0.38122 -0.37548 -0.37045 -0.36157 -0.35139 -0.33950 -0.33566 -0.32004 -0.31649 -0.30794 -0.30325 -0.29312 -0.28743 -0.28583 -0.27832 -0.27483 -0.27136 -0.26435 -0.19315 -0.06216 0.07517 0.08417 0.09102 0.09368 0.10054 0.11192 0.11774 0.11920 0.13128 0.14086 0.14628 0.15110 0.15924 0.15988 0.16381 0.17074 0.17310 0.17918 0.18203 0.18288 0.19045 0.20008 0.20378 0.21427 0.22138 0.22668 0.22798 0.23622 0.24970 0.25018 0.25752 0.26936 0.27843 0.28060 0.28292 0.29401 0.30718 0.30936 0.31355 0.32846 0.33615 0.34431 0.35481 0.36802 0.38408 0.39114 0.39622 0.41080 0.42624 0.43419 0.43820 0.44443 0.45238 0.48723 0.48850 0.49458 0.50788 0.52227 0.52567 0.53987 0.55047 0.56292 0.59032 0.61852 0.71880 0.78088 0.81628 0.82879 0.84749 0.86395 0.89102 0.90612 0.92127 0.93772 0.96884 0.98049 0.98448 1.00063 1.00773 1.03144 1.04180 1.06001 1.08207 1.08547 1.09506 1.10754 1.12112 1.16628 1.17074 1.17244 1.18610 1.19842 1.22786 1.25983 1.27899 1.35017 1.38544 1.43273 1.53941 1.68911 22.42563 22.51891 22.54891 22.57603 22.60472 22.63096 22.65604 22.66377 22.67423 22.68970 22.69781 41.55414 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75288 -9.98253 -9.90824 -9.90391 -9.90365 -9.90045 -9.89123 -9.88887 -9.88635 -9.88556 -9.88474 -9.87797 -0.94805 -0.76646 -0.72501 -0.69883 -0.66312 -0.62802 -0.61103 -0.56238 -0.53030 -0.51358 -0.51046 -0.46765 -0.43200 -0.42344 -0.40839 -0.39798 -0.38122 -0.37548 -0.37045 -0.36157 -0.35139 -0.33950 -0.33566 -0.32004 -0.31649 -0.30794 -0.30325 -0.29312 -0.28743 -0.28583 -0.27832 -0.27483 -0.27136 -0.26435 -0.19315 -0.06216 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13254 0.85914 0.97855 0.85453 1.32189 1.06806 0.97907 0.43764 0.21133 0.35045 1.17431 0.81404 0.72450 0.58379 0.87371 0.85952 0.89736 0.01813 0.01436 0.16050 1.17430 0.81425 0.72349 0.63021 0.86165 0.88259 0.91100 0.10706 0.15609 0.21886 1.17429 0.81419 0.72351 0.64008 0.84679 0.90880 0.90345 0.05404 0.18108 0.20057 1.17430 0.81426 0.72280 0.62957 0.85802 0.87526 0.92183 0.08709 0.12845 0.22041 1.17426 0.81420 0.72601 0.63500 0.90042 0.86256 0.91753 0.16810 0.07441 0.22757 1.17475 0.81377 0.79664 0.38451 0.90739 0.86662 0.64370 0.08371 0.04785 0.17853 1.17430 0.81420 0.72307 0.62367 0.85965 0.89319 0.90072 0.04682 0.17247 0.17087 1.17431 0.81422 0.72360 0.62077 0.85844 0.89264 0.90154 0.04349 0.16175 0.18254 1.17432 0.81423 0.72480 0.61224 0.85887 0.89014 0.90028 0.04056 0.16119 0.17717 1.17431 0.81428 0.72452 0.60711 0.85253 0.89382 0.90267 0.04775 0.16179 0.17789 1.17426 0.81436 0.72496 0.68423 0.88409 0.90413 0.91037 0.16903 0.20905 0.22179 0.50754 0.24819 0.51583 0.24993 0.51288 0.28075 0.51062 0.25465 0.51303 0.28336 0.51419 0.27322 0.51466 0.26123 0.50842 0.23903 0.50475 0.25706 0.51349 0.29816 0.51544 0.28038 0.51330 0.29339 0.51348 0.29632 0.51357 0.29974 0.51351 0.29831 0.51418 0.29063 0.51409 0.28945 0.51137 0.27274 0.51096 0.27995 0.51093 0.27909 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.193194 -0.120216 -0.479501 -0.446810 -0.431974 -0.500077 0.102544 -0.378969 -0.373290 -0.353799 -0.356659 -0.696276 0.244271 0.234240 0.206369 0.234738 0.203609 0.212596 0.224108 0.252553 0.238197 0.188347 0.204180 0.193309 0.190205 0.186682 0.188185 0.195194 0.196469 0.215898 0.209095 0.209977 0.00000 -1.58236772e-01 1.23501091e+00 -7.86459563e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4022 3.1391 -0.1999 3.1711 -75.9063 -83.2584 -73.5915 10.4284 -0.8211 0.1740 1.6791 -5.6730 3.9939 10.4284 -0.8211 0.1740 61.8358 6.7802 0.2295 -9.2566 22.3274 -4.8203 18.6082 -3.4766 -1.3206 2.9665 -5383.1422 -566.6579 -164.7691 62.3297 10.6559 6.9349 -1.6529 -2.7400 -0.5765 -1061.5926 -907.1938 -119.5208 -3.1380 -3.0264 -13.7040 0 -505.7046611 2.241E-9 1.215E-5 1.2483708,-4.2177475,2.9693766,7.7532558,-0.6104987,0.1293323 C01 [X(C11H20O1)] -0.1582368 1.2350109 -0.078646 @ 0.000007642 0.000005797 0.000010099 0.000076843 0.000002189 0.000034441 -0.000020397 -0.000001790 0.000015553 -0.000027357 -0.000009794 -0.000013739 0.000016581 0.000012463 -0.000016603 -0.000021628 -0.000030658 -0.000016851 -0.000033030 0.000002971 -0.000008533 0.000008228 0.000002900 0.000005062 -0.000001716 0.000002052 0.000001612 -0.000001452 -0.000000269 -0.000002695 0.000001991 0.000002247 0.000000383 -0.000001986 0.000004001 -0.000002030 -0.000017350 -0.000000075 -0.000007176 0.000005456 0.000006238 -0.000012458 0.000003700 -0.000000724 -0.000008749 0.000002112 -0.000000279 0.000001758 0.000005872 -0.000007494 0.000006625 -0.000005761 0.000001088 0.000006281 -0.000006094 0.000002434 0.000005917 0.000003250 0.000000110 0.000002576 0.000010409 -0.000004815 0.000011994 -0.000001797 0.000004009 -0.000002431 0.000001123 -0.000003203 -0.000002664 -0.000001317 0.000002231 0.000002623 0.000000261 -0.000002898 0.000002463 0.000000443 0.000000075 -0.000002834 -0.000000226 0.000004660 -0.000002537 0.000000463 -0.000002949 0.000000262 -0.000001859 0.000002034 0.000000844 -0.000001189 0.000003212 -0.000000155 -0.000000007 -0.000000344 -0.000004858 -0.000001211 0.000004582 -0.000004179 148.1171 AuxInfo=1/0/N:12,11,10,9,8,5,4,3,6,2,7,1/CRV:11.3,12.1/rA:32O1CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s1s2s6;s4;s8;s9;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000114454 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,11,10,9,8,5,4,3,6,2,7,1/CRV:11.3,12.1/rA:32O1CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s1s2s6;s4;s8;s9;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13839.inp" -scrdir="/scratch/" chk=000114454-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 000114454 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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| 0.000101 0.000017 0.052294 0.016662 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.222366e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 683.6765115159 160 368 160 47 47 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 0 148.1171 AuxInfo=1/0/N:12,11,10,9,8,5,4,3,6,2,7,1/CRV:11.3,12.1/rA:32O1CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s1s2s6;s4;s8;s9;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.488586 0.000000 3.646013 1.551515 0.000000 3.012477 1.543676 2.638695 0.000000 3.657810 2.458294 1.556938 3.865163 0.000000 2.485797 2.514499 2.447367 3.792715 1.548497 0.000000 1.255053 1.544454 2.436867 2.578486 2.444256 1.537453 0.000000 4.467560 2.580932 3.268471 1.544868 4.719791 5.038945 3.955272 0.000000 5.423897 3.959961 4.679801 2.576062 6.150104 6.329795 5.149066 1.545256 0.000000 6.850890 5.162227 5.690439 3.960568 7.206834 7.603378 6.495256 2.581392 1.545373 0.000000 7.944363 6.507556 7.087947 5.158814 8.609953 8.896863 7.729772 3.965268 2.582760 1.545867 0.000000 9.337532 7.738659 8.203580 6.500994 9.736624 10.171352 9.054692 5.157821 3.961203 2.576439 1.544064 0.000000 2.892440 1.114806 2.179209 2.167288 2.859133 3.066468 2.132540 2.763360 4.211295 5.228317 6.643604 7.764293 0.000000 4.573983 2.227387 1.103275 3.114083 2.224918 3.423352 3.395451 3.220112 4.668291 5.406994 6.877066 7.830106 2.448483 0.000000 4.010197 2.185406 1.108678 2.754974 2.199194 2.851437 2.901901 3.408548 4.592658 5.648749 6.927996 8.088272 3.077166 1.784017 0.000000 2.670186 2.165977 3.552055 1.107801 4.556553 4.172107 2.720142 2.185243 2.814572 4.252636 5.285574 6.685287 2.534187 4.090482 3.745764 0.000000 3.291783 2.174267 2.843872 1.109706 4.049416 3.885413 2.877092 2.182846 2.809894 4.256936 5.282531 6.689990 3.083982 3.462927 2.517691 1.776457 0.000000 4.059457 2.863114 2.195349 4.376379 1.106709 2.189835 2.930190 5.069588 6.581471 7.525064 8.994779 10.037213 2.828252 2.470207 3.096096 4.987269 4.788454 0.000000 4.569801 3.432875 2.226718 4.708285 1.103341 2.223689 3.392931 5.493244 6.871671 7.877603 9.258368 10.349841 3.913932 2.715355 2.476651 5.482707 4.709597 1.782388 0.000000 2.776363 3.362188 3.416666 4.686168 2.252978 1.103609 2.191421 5.939084 7.247717 8.518650 9.823988 11.094263 3.661653 4.284999 3.928392 4.906797 4.874526 2.471548 2.809254 0.000000 2.871104 3.143299 2.929818 4.134710 2.206317 1.109304 2.150341 5.458671 6.604255 7.942425 9.140410 10.468672 3.926442 3.978226 2.913559 4.532937 3.922337 3.086861 2.459131 1.776654 0.000000 4.663345 2.810055 3.625591 2.178762 4.938287 5.313341 4.192114 1.110632 2.179935 2.805648 4.252902 5.271181 2.530016 3.416611 4.057342 2.535789 3.096789 5.048715 5.808059 6.083556 5.921124 0.000000 5.051219 2.820467 2.936819 2.186579 4.476248 5.095329 4.300772 1.109575 2.177471 2.811079 4.249276 5.275210 3.082338 2.631175 2.964371 3.102921 2.544568 4.852641 5.085826 6.061288 5.472729 1.776922 0.000000 5.236556 4.239073 5.247655 2.795685 6.606042 6.561542 5.217859 2.179559 1.110005 2.180590 2.816869 4.252456 4.412949 5.369878 5.242513 2.577307 3.120716 7.004637 7.422746 7.390892 6.855615 2.538278 3.093090 0.000000 5.594448 4.250805 4.800458 2.810174 6.271505 6.392981 5.313272 2.180121 1.110245 2.180483 2.807029 4.249586 4.753016 4.906854 4.455573 3.147021 2.587013 6.866057 6.875557 7.378991 6.480922 3.095690 2.529462 1.775464 0.000000 7.245333 5.283637 5.504480 4.252980 7.047063 7.640231 6.710608 2.806999 2.181579 1.110476 2.179591 2.804862 5.397382 5.073275 5.393976 4.790230 4.458787 7.375117 7.597493 8.602620 7.954140 3.120587 2.579519 3.096971 2.541507 0.000000 6.977849 5.284109 5.910299 4.249336 7.358419 7.791055 6.643045 2.815848 2.180908 1.110326 2.179583 2.799684 5.112831 5.536760 6.069656 4.439918 4.791248 7.518248 8.108045 8.622426 8.269730 2.582840 3.146087 2.532513 3.096451 1.776082 0.000000 8.061915 6.684607 7.161335 5.277757 8.690454 8.937770 7.837808 4.249268 2.811434 2.178289 1.109258 2.182119 6.995513 7.032645 6.830952 5.471031 5.165787 9.198091 9.253594 9.917471 9.047876 4.783672 4.432631 3.144618 2.578777 2.531106 3.093391 0.000000 7.816116 6.680683 7.474250 5.269410 8.941093 9.061974 7.774610 4.251737 2.805824 2.178151 1.109191 2.181948 6.775297 7.371881 7.371889 5.160822 5.448774 9.310433 9.673515 9.929684 9.320683 4.449955 4.782373 2.583518 3.120264 3.093327 2.535447 1.774368 0.000000 10.132579 8.668283 9.171092 7.355517 10.708613 11.074704 9.924479 6.098125 4.781163 3.540014 2.204680 1.105619 8.738838 8.850100 8.996534 7.466128 7.465897 11.052043 11.315029 12.004786 11.318609 6.263770 6.262326 4.943731 4.935687 3.819742 3.817986 2.528953 2.531800 0.000000 9.667017 7.859584 8.116253 6.720639 9.659609 10.238467 9.248781 5.313120 4.284540 2.841449 2.198223 1.106589 7.918528 7.644513 7.951982 7.074406 6.856396 9.966216 10.178737 11.198437 10.516241 5.483619 5.196150 4.817141 4.477794 2.616681 3.157538 2.550042 3.108429 1.787396 0.000000 9.464386 7.860271 8.399937 6.717162 9.891775 10.351565 9.198362 5.319123 4.283278 2.845139 2.198143 1.106534 7.728129 7.964979 8.428040 6.838240 7.075732 10.075869 10.568985 11.213236 10.756596 5.198146 5.504058 4.470185 4.813336 3.171709 2.615311 3.108408 2.546539 1.787219 1.785712 0.000000 C11H20O 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 0 148.1171 AuxInfo=1/0/N:12,11,10,9,8,5,4,3,6,2,7,1/CRV:11.3,12.1/rA:32O1CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s1s2s6;s4;s8;s9;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5766895 0.2615904 0.2435290 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= 5651 LenP2D= 18732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.59D-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= 155 155 155 155 155 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -505.364090378660 -505.486214338982 -0.122123960322 -505.610470028264 -0.124255689281 -504.767896438746 0.842573589518 -505.607094661963 -0.839198223217 -505.704447260888 -0.097352598926 -505.704489119222 -0.000041858334 -505.704554567059 -0.000065447836 -505.704665684723 -0.000111117664 -505.704664848428 0.000000836295 -505.704665897837 -0.000001049410 -505.704665917233 -0.000000019396 -505.704665922951 -0.000000005717 -505.704665923052 -0.000000000101 -505.704665923060 -0.000000000008 -505.704665923 15 5.029559830789e+02 -2.542398523483e+03 8.500613629656e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 402653184 MDV= 319601939 LenX= 319601939 LenY= 319575898 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049512. 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= 5.36D-15 1.01D-09 XBig12= 1.18D+02 2.61D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.36D-15 1.01D-09 XBig12= 4.17D+01 1.44D+00. 96 vectors produced by pass 2 Test12= 5.36D-15 1.01D-09 XBig12= 5.50D-02 2.28D-02. 96 vectors produced by pass 3 Test12= 5.36D-15 1.01D-09 XBig12= 1.89D-05 3.92D-04. 37 vectors produced by pass 4 Test12= 5.36D-15 1.01D-09 XBig12= 9.23D-10 2.91D-06. 3 vectors produced by pass 5 Test12= 5.36D-15 1.01D-09 XBig12= 2.87D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 424 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.129 -0.822 112.278 1.831 0.302 94.991 181.474 0.445 199.176 3.007 -2.494 166.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1124.300S Wed Oct 4 04:46:39 2017 -18.75288 -9.98253 -9.90824 -9.90391 -9.90365 -9.90045 -9.89123 -9.88887 -9.88635 -9.88556 -9.88474 -9.87797 -0.94805 -0.76646 -0.72501 -0.69883 -0.66312 -0.62802 -0.61103 -0.56238 -0.53030 -0.51358 -0.51046 -0.46765 -0.43200 -0.42344 -0.40838 -0.39798 -0.38122 -0.37548 -0.37045 -0.36157 -0.35139 -0.33950 -0.33566 -0.32004 -0.31649 -0.30794 -0.30325 -0.29312 -0.28743 -0.28583 -0.27832 -0.27483 -0.27136 -0.26435 -0.19315 -0.06216 0.07517 0.08417 0.09102 0.09367 0.10054 0.11192 0.11774 0.11920 0.13128 0.14086 0.14628 0.15110 0.15924 0.15988 0.16381 0.17074 0.17310 0.17918 0.18203 0.18288 0.19045 0.20008 0.20378 0.21427 0.22138 0.22668 0.22798 0.23622 0.24970 0.25018 0.25752 0.26936 0.27843 0.28059 0.28291 0.29401 0.30718 0.30936 0.31355 0.32846 0.33615 0.34430 0.35481 0.36801 0.38408 0.39114 0.39622 0.41080 0.42624 0.43419 0.43820 0.44443 0.45238 0.48723 0.48850 0.49457 0.50788 0.52227 0.52567 0.53987 0.55047 0.56292 0.59032 0.61852 0.71880 0.78088 0.81628 0.82879 0.84749 0.86395 0.89102 0.90613 0.92126 0.93772 0.96884 0.98049 0.98448 1.00062 1.00773 1.03144 1.04180 1.06001 1.08207 1.08547 1.09506 1.10754 1.12112 1.16628 1.17074 1.17244 1.18610 1.19842 1.22786 1.25983 1.27900 1.35017 1.38544 1.43273 1.53941 1.68911 22.42563 22.51891 22.54891 22.57603 22.60472 22.63096 22.65604 22.66377 22.67423 22.68970 22.69781 41.55414 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.193191 -0.120222 -0.479493 -0.446790 -0.432010 -0.500050 0.102526 -0.378985 -0.373304 -0.353810 -0.356662 -0.696286 0.244272 0.234237 0.206372 0.234736 0.203610 0.212604 0.224114 0.252550 0.238193 0.188353 0.204185 0.193314 0.190212 0.186687 0.188191 0.195197 0.196472 0.215900 0.209099 0.209980 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.193191 0.124050 -0.038884 -0.008444 0.004708 -0.009307 0.102526 0.013553 0.010222 0.021068 0.035006 -0.061307 0.00000 -1.39904051e-01 -1.23719067e+00 7.91588471e-02 1.48128548e+02 -8.21884586e-01 1.12278216e+02 1.83078759e+00 3.02197337e-01 9.49910471e+01 -19.4683 -2.0196 -0.0009 -0.0008 -0.0006 8.4956 25.2491 43.0903 53.7266 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 24.6216 42.9032 53.5486 70.6973 89.6046 120.6175 134.0840 149.0656 199.8471 204.6654 231.8427 271.6371 357.5703 402.2122 426.5854 494.9332 539.2790 563.7890 609.6439 720.4875 730.5597 733.2051 774.8139 826.2217 851.1882 886.7199 895.5081 908.1165 933.3161 964.1706 992.3045 1004.8243 1026.1127 1033.7329 1058.6524 1068.8043 1082.7823 1103.9400 1131.1242 1150.0143 1154.1668 1177.5615 1197.1750 1200.3417 1225.7770 1242.5491 1257.1724 1268.4389 1272.0111 1282.8118 1289.5278 1291.6853 1296.4868 1303.0933 1318.8113 1332.2321 1353.2855 1355.5750 1388.3563 1428.2075 1460.0506 1462.4193 1466.5278 1470.6073 1474.6326 1477.2505 1479.9720 1482.8005 1488.4870 1652.5919 2928.5406 2950.9079 2951.5737 2958.6764 2967.5568 2970.8783 2971.3864 2984.7988 2985.8859 2986.9110 2995.9277 3001.8104 3013.5222 3030.6770 3043.7648 3065.3030 3067.7119 3067.8395 3070.5630 3079.5755 2.5783 2.0334 3.2460 2.9403 2.4688 1.8563 2.1818 3.5439 2.1374 3.2991 1.1189 3.1366 2.2735 3.8067 2.8467 3.2583 2.4249 3.4973 2.8789 1.0660 2.0155 1.2745 1.2070 1.9708 1.4568 1.9508 1.4312 1.9959 2.1709 1.2604 1.5020 3.7337 2.0010 1.7660 2.0593 2.1221 2.0769 2.2386 2.6267 1.9476 2.0409 1.8144 1.4246 1.6291 1.3314 1.3821 1.2595 1.3832 1.2593 1.0619 1.3109 1.1583 1.1758 1.3430 1.5808 1.4563 1.5802 1.6701 1.2170 1.0805 1.0749 1.0691 1.0755 1.0827 1.0764 1.0427 1.0931 1.0837 1.0905 12.3639 1.0800 1.0589 1.0591 1.0596 1.0595 1.0594 1.0374 1.0714 1.0897 1.0664 1.0991 1.0638 1.1023 1.1034 1.1033 1.0969 1.1006 1.0970 1.0993 1.1027 0.0009 0.0022 0.0055 0.0087 0.0117 0.0159 0.0231 0.0464 0.0503 0.0814 0.0354 0.1364 0.1713 0.3628 0.3052 0.4703 0.4155 0.6550 0.6304 0.3260 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