Gaussian 09 GINC-KIMIK2026 CBGUSER 000102425 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:11,10,9,7,5,6,8,3,2,4,1/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5s8;s6;s7s10;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4174.inp" -scrdir="/scratch/" chk=000102425.chk nprocshared=4 mem=7GB #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 000102425 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 4 29 3 4 6 12 5 7 13 8 14 9 15 16 10 17 18 11 19 20 9 21 22 23 24 11 25 26 27 28 1.4252 0.9724 1.5427 1.5384 1.5382 1.1002 1.5342 1.5342 1.0997 1.5298 1.097 1.5266 1.0974 1.0965 1.5275 1.0962 1.0974 1.5266 1.0965 1.0974 1.5235 1.0967 1.0979 1.0969 1.0958 1.5252 1.0971 1.0959 1.097 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 4 4 6 2 2 2 5 5 7 1 1 1 2 2 8 3 3 3 9 9 15 2 2 2 10 10 17 3 3 3 11 11 19 4 4 4 9 9 21 5 5 5 8 8 23 6 6 6 11 11 25 7 7 7 10 10 27 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 29 4 6 12 6 12 12 5 7 13 7 13 13 2 8 14 8 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 107.5457 110.6862 110.5489 108.9163 111.7169 107.9386 106.8867 110.8985 110.8732 108.4188 110.9383 107.7846 107.7903 109.4244 108.8024 107.6508 111.343 109.8107 109.7278 111.3815 109.9675 109.9763 109.3202 109.2069 106.8779 111.5403 110.3607 109.8217 108.8503 109.2893 106.8563 111.3961 109.9751 109.9675 109.2098 109.3095 106.8713 112.0365 109.75 109.5758 109.8927 109.8042 105.5785 111.6213 109.4449 109.6354 109.4291 109.6777 106.9163 111.878 109.3408 109.6128 109.3692 109.6285 106.8818 111.7319 109.397 109.6415 109.3932 109.6481 106.9075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 29 29 29 4 4 4 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 4 4 4 12 12 12 2 2 2 7 7 7 13 13 13 2 2 2 5 5 5 13 13 13 1 1 1 2 2 2 14 14 14 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 25 25 25 26 26 26 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 2 8 14 5 7 13 5 7 13 5 7 13 1 8 14 1 8 14 1 8 14 10 17 18 10 17 18 10 17 18 9 15 16 9 15 16 9 15 16 11 19 20 11 19 20 11 19 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 11 25 26 11 25 26 11 25 26 10 27 28 10 27 28 10 27 28 5 23 24 5 23 24 5 23 24 7 27 28 7 27 28 7 27 28 179.1789 -58.9686 59.8825 -55.9406 -179.6512 62.208 179.7307 56.02 -62.1208 62.5763 -61.1344 -179.2752 175.4429 55.1305 -66.6026 -60.8979 178.7898 57.0566 56.3338 -63.9785 174.2883 -55.3619 -176.4927 65.9559 -179.0986 59.7707 -57.7807 63.0373 -58.0935 -175.6449 55.9612 -65.3897 177.1749 179.6345 58.2836 -59.1518 -62.5718 176.0774 58.642 -55.951 -177.1774 65.396 -179.6388 59.1348 -58.2918 62.5709 -58.6555 -176.0821 -175.1699 62.4627 -53.0381 -54.4916 -176.859 67.6402 67.2897 -55.0777 -170.5785 -54.9717 66.3195 -176.7067 66.7556 -171.9532 -54.9794 -176.6334 -55.3422 61.6316 54.5114 -66.8015 176.3396 176.5178 55.2048 -61.6541 -67.1153 171.5717 54.7128 54.8366 -66.4493 176.6118 176.5084 55.2225 -61.7164 -66.8931 171.8211 54.8822 54.2704 -67.03 175.9809 176.5565 55.2561 -61.733 -67.731 170.9686 53.9795 -54.0661 67.222 -175.8376 67.2304 -171.4815 -54.5411 -175.8852 -54.5972 62.3433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5104 LenP2D= 18042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.06D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00510 0.00533 0.00549 0.00563 0.00668 0.01524 0.01577 0.02304 0.02485 0.03554 0.03643 0.03788 0.04063 0.04133 0.04210 0.04596 0.04716 0.04786 0.04843 0.04890 0.04895 0.04983 0.05384 0.05551 0.05629 0.05848 0.05989 0.06853 0.06976 0.07525 0.08048 0.08072 0.08119 0.08159 0.08187 0.08208 0.08356 0.08441 0.09521 0.10926 0.11675 0.12071 0.13212 0.14162 0.15079 0.16329 0.16838 0.17514 0.19757 0.20340 0.22632 0.27269 0.27637 0.27787 0.28199 0.29126 0.29228 0.29384 0.29435 0.29792 0.30455 0.33550 0.33731 0.33831 0.33942 0.33971 0.33975 0.34008 0.34013 0.34029 0.34070 0.34087 0.34127 0.34141 0.34156 0.34172 0.34290 0.35332 0.43648 0.54330 RFO step: Lambda=-1.53295366D-07. 1 2 3 0.00060923 0.00000139 0.00000000 0.00000136 0.00000019 0.00000019 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 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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.79854 1.87236 2.94410 2.91025 2.92557 2.10302 2.92422 2.92646 2.10624 2.91513 2.10904 2.92052 2.09875 2.09429 2.92087 2.08681 2.10069 2.92238 2.09520 2.09930 2.92516 2.09784 2.09494 2.09742 2.09154 2.92470 2.09764 2.09290 2.09781 2.09312 1.89574 1.93083 1.93550 1.88504 1.95552 1.86420 1.88950 1.94269 1.92622 1.87604 1.95300 1.88311 1.87946 1.86053 1.93792 1.90886 1.95651 1.89912 1.90000 1.95013 1.90241 1.91452 1.90807 1.92269 1.86387 1.94565 1.90704 1.90022 1.93589 1.90678 1.86625 1.95583 1.91176 1.89881 1.92528 1.90736 1.86223 1.94082 1.91945 1.88813 1.92507 1.91739 1.87132 1.93076 1.90817 1.93075 1.91147 1.91823 1.86317 1.94302 1.90541 1.92227 1.90484 1.92356 1.86283 1.93889 1.90491 1.92293 1.90378 1.92737 1.86423 -3.08641 -0.95080 1.14632 -0.94941 -3.12891 1.10919 -3.13032 0.97336 -1.07172 1.08512 -1.09439 -3.13947 3.08479 0.96092 -1.14151 -1.02889 3.13043 1.02800 1.03741 -1.08646 3.09429 -0.98112 -3.12706 1.12363 3.13516 0.98922 -1.04327 1.08393 -1.06201 -3.09450 0.96531 -1.14537 3.10274 3.12972 1.01904 -1.01603 -1.08902 3.08348 1.04841 -0.97120 -3.11387 1.13980 3.13837 0.99571 -1.03381 1.07176 -1.07090 -3.10042 -3.05683 1.08878 -0.94980 -0.97793 -3.11550 1.12910 1.12399 -1.01359 -3.05217 -0.97012 1.13628 -3.09993 1.13727 -3.03951 -0.99255 -3.10286 -0.99646 1.05050 0.96972 -1.13438 3.10883 3.09908 0.99498 -1.04499 -1.13118 3.04790 1.00793 0.96272 -1.13713 3.10430 3.09771 0.99786 -1.04389 -1.14333 3.04000 0.99825 0.96852 -1.13591 3.10568 3.10285 0.99841 -1.04319 -1.12120 3.05755 1.01596 -0.95220 1.14831 -3.09122 1.15223 -3.03044 -0.98678 -3.09057 -0.99005 1.05360 -0.00022 0.00005 -0.00004 0.00008 0.00002 0.00003 0.00001 0.00002 0.00004 0.00003 0.00007 0.00003 0.00003 0.00001 0.00001 0.00000 0.00003 0.00001 0.00002 0.00003 -0.00004 0.00003 0.00003 0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -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 -0.00001 -0.00001 -0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00050 0.00005 -0.00025 0.00006 0.00004 0.00002 0.00011 -0.00004 0.00011 -0.00001 0.00012 0.00004 0.00006 0.00009 0.00001 0.00007 0.00004 0.00003 0.00011 0.00004 -0.00017 0.00017 0.00012 -0.00001 0.00010 -0.00006 0.00005 0.00009 0.00005 0.00007 0.00000 0.00004 0.00005 0.00005 -0.00015 -0.00010 0.00011 -0.00003 0.00006 0.00002 -0.00015 0.00008 0.00002 0.00023 0.00005 0.00007 0.00003 -0.00033 -0.00006 0.00008 -0.00010 0.00005 -0.00006 -0.00005 0.00007 -0.00001 -0.00003 -0.00013 0.00000 0.00007 0.00010 0.00002 0.00002 -0.00011 -0.00001 0.00001 0.00008 0.00026 -0.00023 -0.00021 -0.00004 0.00012 0.00009 0.00016 -0.00002 -0.00016 0.00023 -0.00026 0.00004 0.00015 0.00003 -0.00026 0.00011 -0.00009 0.00006 0.00012 0.00000 -0.00018 0.00017 -0.00014 0.00004 0.00378 0.00400 0.00400 -0.00019 -0.00002 -0.00009 -0.00007 0.00010 0.00003 -0.00026 -0.00009 -0.00016 0.00018 -0.00006 0.00022 0.00017 -0.00006 0.00021 0.00016 -0.00008 0.00020 0.00008 0.00011 0.00008 0.00009 0.00013 0.00009 0.00024 0.00027 0.00024 -0.00003 0.00006 0.00000 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0.00005 0.00014 0.00014 0.00009 0.00018 0.00018 0.00004 0.00013 0.00012 0.00019 0.00014 0.00017 0.00022 0.00016 0.00019 0.00025 0.00019 0.00022 -0.00002 -0.00008 -0.00008 -0.00012 -0.00017 -0.00017 -0.00019 -0.00025 -0.00025 -0.00075 0.00008 -0.00025 0.00030 0.00008 0.00009 0.00007 0.00005 0.00011 0.00013 0.00021 0.00012 0.00008 0.00002 0.00004 -0.00001 0.00006 0.00004 0.00004 0.00007 -0.00020 0.00013 0.00011 -0.00001 0.00008 -0.00001 0.00002 0.00008 0.00002 0.00006 0.00019 -0.00004 0.00001 -0.00001 -0.00008 0.00002 0.00011 -0.00001 0.00005 0.00001 -0.00014 0.00005 0.00006 0.00029 0.00005 0.00015 -0.00008 -0.00026 -0.00014 0.00011 -0.00017 -0.00003 0.00005 -0.00002 0.00007 0.00007 -0.00004 -0.00022 0.00007 0.00002 0.00010 0.00006 0.00003 -0.00011 -0.00002 0.00000 0.00005 0.00018 -0.00020 -0.00017 0.00002 0.00004 0.00012 0.00011 0.00008 -0.00018 0.00018 -0.00021 0.00002 0.00010 0.00001 -0.00011 0.00005 -0.00007 0.00001 0.00007 0.00001 -0.00015 0.00011 -0.00007 0.00003 0.00484 0.00495 0.00491 -0.00024 -0.00008 -0.00019 -0.00012 0.00004 -0.00007 -0.00025 -0.00009 -0.00019 0.00033 0.00013 0.00053 0.00025 0.00005 0.00045 0.00035 0.00015 0.00055 0.00007 -0.00004 -0.00001 0.00018 0.00007 0.00010 0.00013 0.00002 0.00005 -0.00003 -0.00004 -0.00001 -0.00008 -0.00009 -0.00006 -0.00006 -0.00007 -0.00003 0.00003 -0.00001 -0.00002 0.00011 0.00007 0.00007 0.00010 0.00006 0.00005 -0.00014 -0.00014 -0.00008 0.00020 0.00020 0.00026 -0.00026 -0.00027 -0.00020 0.00041 0.00075 0.00072 0.00029 0.00063 0.00060 0.00040 0.00074 0.00070 -0.00028 -0.00041 -0.00037 -0.00023 -0.00037 -0.00033 -0.00006 -0.00020 -0.00016 -0.00028 -0.00047 -0.00042 -0.00021 -0.00040 -0.00036 -0.00017 -0.00036 -0.00032 -0.00045 -0.00073 -0.00074 -0.00057 -0.00085 -0.00086 -0.00038 -0.00066 -0.00068 0.00037 0.00050 0.00057 0.00048 0.00061 0.00068 0.00049 0.00062 0.00069 2.79780 1.87244 2.94385 2.91055 2.92565 2.10312 2.92429 2.92651 2.10636 2.91525 2.10924 2.92064 2.09884 2.09431 2.92091 2.08680 2.10075 2.92242 2.09524 2.09936 2.92496 2.09797 2.09505 2.09741 2.09161 2.92469 2.09765 2.09298 2.09783 2.09318 1.89593 1.93079 1.93551 1.88503 1.95544 1.86422 1.88961 1.94268 1.92627 1.87605 1.95286 1.88315 1.87952 1.86082 1.93797 1.90901 1.95643 1.89887 1.89986 1.95024 1.90224 1.91448 1.90812 1.92267 1.86395 1.94571 1.90700 1.90000 1.93596 1.90680 1.86634 1.95589 1.91179 1.89870 1.92527 1.90735 1.86228 1.94100 1.91925 1.88797 1.92509 1.91744 1.87144 1.93087 1.90825 1.93057 1.91165 1.91802 1.86319 1.94312 1.90542 1.92216 1.90490 1.92350 1.86284 1.93896 1.90491 1.92277 1.90390 1.92730 1.86427 -3.08157 -0.94584 1.15122 -0.94965 -3.12900 1.10901 -3.13043 0.97340 -1.07178 1.08487 -1.09448 -3.13966 3.08511 0.96104 -1.14098 -1.02864 3.13047 1.02845 1.03775 -1.08632 3.09484 -0.98105 -3.12710 1.12363 3.13534 0.98929 -1.04317 1.08406 -1.06199 -3.09445 0.96528 -1.14541 3.10273 3.12964 1.01895 -1.01609 -1.08908 3.08341 1.04837 -0.97117 -3.11388 1.13979 3.13849 0.99578 -1.03374 1.07186 -1.07084 -3.10036 -3.05697 1.08864 -0.94988 -0.97773 -3.11530 1.12936 1.12372 -1.01385 -3.05237 -0.96971 1.13704 -3.09922 1.13756 -3.03888 -0.99195 -3.10247 -0.99573 1.05121 0.96944 -1.13479 3.10846 3.09885 0.99461 -1.04532 -1.13125 3.04770 1.00777 0.96245 -1.13760 3.10388 3.09750 0.99746 -1.04425 -1.14350 3.03964 0.99793 0.96808 -1.13664 3.10494 3.10228 0.99756 -1.04405 -1.12158 3.05689 1.01528 -0.95183 1.14882 -3.09065 1.15271 -3.02983 -0.98611 -3.09008 -0.98944 1.05429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000021 0.005084 0.000609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.245999e-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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 4 29 3 4 6 12 5 7 13 8 14 9 15 16 10 17 18 11 19 20 9 21 22 23 24 11 25 26 27 28 1.4809 0.9908 1.558 1.54 1.5481 1.1129 1.5474 1.5486 1.1146 1.5426 1.1161 1.5455 1.1106 1.1082 1.5457 1.1043 1.1116 1.5465 1.1087 1.1109 1.5479 1.1101 1.1086 1.1099 1.1068 1.5477 1.11 1.1075 1.1101 1.1076 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 3 4 4 6 2 2 2 5 5 7 1 1 1 2 2 8 3 3 3 9 9 15 2 2 2 10 10 17 3 3 3 11 11 19 4 4 4 9 9 21 5 5 5 8 8 23 6 6 6 11 11 25 7 7 7 10 10 27 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 29 4 6 12 6 12 12 5 7 13 7 13 13 2 8 14 8 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 108.618 110.6282 110.896 108.0048 112.0429 106.8108 108.2605 111.3082 110.3644 107.4893 111.8989 107.894 107.6849 106.6008 111.0349 109.3697 112.0997 108.8116 108.8621 111.7345 109.0003 109.6937 109.3245 110.1621 106.7921 111.4773 109.2653 108.8746 110.9184 109.2503 106.9281 112.0609 109.536 108.7939 110.3106 109.2835 106.698 111.2007 109.9765 108.1821 110.2985 109.8585 107.2185 110.6246 109.3303 110.624 109.5194 109.9062 106.7517 111.3266 109.1718 110.1381 109.1395 110.2121 106.7324 111.0901 109.1432 110.1756 109.0787 110.43 106.8127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 29 29 29 4 4 4 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 4 4 4 12 12 12 2 2 2 7 7 7 13 13 13 2 2 2 5 5 5 13 13 13 1 1 1 2 2 2 14 14 14 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 25 25 25 26 26 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 2 8 14 5 7 13 5 7 13 5 7 13 1 8 14 1 8 14 1 8 14 10 17 18 10 17 18 10 17 18 9 15 16 9 15 16 9 15 16 11 19 20 11 19 20 11 19 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 11 25 26 11 25 26 11 25 26 10 27 28 10 27 28 10 27 28 5 23 24 5 23 24 5 23 24 7 27 28 7 27 28 7 27 -176.8382 -54.4767 65.679 -54.397 -179.2735 63.5522 -179.354 55.7695 -61.4048 62.1726 -62.7039 -179.8782 176.7452 55.0565 -65.4037 -58.951 179.3604 58.9001 59.4389 -62.2497 177.29 -56.214 -179.1675 64.3795 179.6314 56.6779 -59.7751 62.1046 -60.8489 -177.3019 55.3082 -65.625 177.7739 179.3199 58.3867 -58.2144 -62.3965 176.6704 60.0693 -55.6456 -178.4114 65.3059 179.8156 57.0499 -59.2328 61.4076 -61.3582 -177.6409 -175.1436 62.3824 -54.4196 -56.0312 -178.5052 64.6928 64.3997 -58.0742 -174.8763 -55.5836 65.1043 -177.6131 65.1609 -174.1513 -56.8687 -177.781 -57.0931 60.1895 55.561 -64.9951 178.1231 177.5645 57.0084 -59.8734 -64.812 174.6319 57.7501 55.16 -65.1525 177.8635 177.4859 57.1733 -59.8106 -65.5083 174.1792 57.1952 55.4923 -65.0829 177.9421 177.7801 57.2048 -59.7701 -64.2398 175.185 58.21 -54.5572 65.7936 -177.1137 66.0179 -173.6313 -56.5386 -177.0766 -56.7259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,10,9,7,5,6,8,3,2,4,1/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5s8;s6;s7s10;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419947 0.000000 3.781130 1.542736 0.000000 1.425161 1.538430 2.534482 0.000000 4.239458 2.534227 1.534179 2.958063 0.000000 2.940163 1.538168 2.532166 2.546358 3.895338 0.000000 4.952103 2.533831 1.534168 3.896689 2.527770 2.955421 0.000000 2.403478 2.533793 2.955058 1.529787 2.523025 3.904152 4.378663 0.000000 3.764146 2.963028 2.528241 2.531850 1.526614 4.390205 3.887397 1.523518 0.000000 4.348428 2.534662 2.957124 3.904083 4.381355 1.527498 2.526047 5.068184 5.287729 0.000000 5.222604 2.962704 2.528467 4.391320 3.887559 2.528946 1.526632 5.286078 5.056596 1.525155 0.000000 2.621212 1.100249 2.165900 2.149415 2.783824 2.135347 2.771422 2.782446 3.335294 2.760484 3.314858 0.000000 4.095023 2.159029 1.099683 2.771697 2.143275 2.768220 2.143340 3.312015 2.763052 3.312742 2.763404 3.064650 0.000000 2.045132 2.171196 2.827211 1.096993 3.391510 2.765940 4.231650 2.162539 2.836182 4.184557 4.567114 3.060919 2.617031 0.000000 4.432174 2.819704 2.169742 3.378241 1.097376 4.224954 2.756942 2.815732 2.154832 4.558635 4.176050 2.621454 3.058500 4.070881 0.000000 5.284307 3.486126 2.169184 3.946879 1.096481 4.694480 2.763646 3.464430 2.152716 4.992706 4.184239 3.791048 2.464518 4.202982 1.762156 0.000000 2.617968 2.177332 3.487586 2.795354 4.702510 1.096154 3.941766 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2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 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0.000000 1.480925 1.540038 2.547447 0.000000 4.308478 2.563955 1.547432 2.971030 0.000000 2.906077 1.548144 2.558222 2.560870 3.934725 0.000000 4.971545 2.550406 1.548613 3.916160 2.565210 2.975673 0.000000 2.492548 2.557137 2.984380 1.542619 2.543600 3.937184 4.418053 0.000000 3.860870 3.001600 2.560122 2.550062 1.545474 4.435009 3.940350 1.547926 0.000000 4.319109 2.556962 2.997734 3.931893 4.438047 1.545659 2.551342 5.114082 5.353593 0.000000 5.231567 2.993709 2.566849 4.428839 3.944217 2.554290 1.546457 5.344959 5.126955 1.547686 0.000000 2.613956 1.112872 2.176584 2.145121 2.801161 2.171388 2.788605 2.779286 3.360212 2.797953 3.357880 0.000000 4.135956 2.170989 1.114576 2.788213 2.167187 2.780042 2.165449 3.355251 2.799513 3.347904 2.795759 3.082881 0.000000 2.129566 2.173880 2.820695 1.116054 3.376413 2.786431 4.237839 2.176795 2.819289 4.220396 4.596564 3.071742 2.599239 0.000000 4.486015 2.842133 2.178776 3.383421 1.110613 4.259838 2.787234 2.822150 2.181271 4.605043 4.226937 2.623731 3.085566 4.061965 0.000000 5.369535 3.522422 2.186001 3.977291 1.108249 4.737874 2.795770 3.508194 2.190300 5.049656 4.234972 3.814206 2.496427 4.201570 1.781251 0.000000 2.513649 2.178152 3.511587 2.773429 4.734987 1.104291 3.980689 4.217266 5.036941 2.197123 3.518253 2.498665 3.783518 3.096322 4.941913 5.642032 0.000000 3.290683 2.178519 2.823003 2.794861 4.240139 1.111636 3.379781 4.222959 4.588178 2.181231 2.831575 3.087998 2.584042 2.556619 4.807441 4.917300 1.780466 0.000000 5.914587 3.512170 2.185362 4.724924 2.784579 3.983198 1.108730 5.030441 4.228562 3.515347 2.193426 3.799925 2.500824 4.923969 3.101141 2.555933 5.030445 4.207831 0.000000 5.111113 2.819889 2.177332 4.224283 2.791262 3.387461 1.110899 4.570458 4.221053 2.833960 2.181813 2.598919 3.083139 4.790299 2.551935 3.125925 4.215562 4.063568 1.780780 0.000000 2.771539 3.515305 3.993219 2.186817 3.510498 4.742370 5.476762 1.110131 2.195616 6.047512 6.343351 3.787974 4.181310 2.499842 3.836106 4.358079 4.888855 4.892871 6.050986 5.676488 0.000000 2.680046 2.819782 3.385481 2.162385 2.822032 4.244587 4.598188 1.108594 2.188816 5.267729 5.590862 2.582737 4.035104 3.082225 2.647101 3.836539 4.408022 4.775567 5.273651 4.478578 1.786051 0.000000 4.213255 3.413921 2.841699 2.833517 2.180820 4.628785 4.267747 2.185419 1.109906 5.618894 5.303100 4.049990 2.624721 2.646956 3.095053 2.502338 5.289643 4.510769 4.438357 4.791678 2.511264 3.102262 0.000000 4.669969 4.005705 3.522267 3.508044 2.195106 5.489144 4.753281 2.188084 1.106793 6.350377 6.064088 4.181350 3.814266 3.826716 2.507545 2.540430 6.050190 5.690338 4.913131 4.896464 2.532110 2.514585 1.779047 0.000000 4.458035 2.834329 3.414504 4.248168 4.641942 2.179013 2.836035 5.283220 5.623162 1.110022 2.180371 2.618865 4.043389 4.781627 4.539514 5.318887 2.509195 3.094355 3.846770 2.666883 6.261385 5.201361 6.082325 6.526564 0.000000 4.959055 3.517099 4.000931 4.743239 5.490033 2.189604 3.513045 6.050241 6.346971 1.107513 2.192336 3.810684 4.165667 4.892890 5.706912 6.059681 2.540995 2.505583 4.359140 3.845849 6.914157 6.251147 6.516834 7.375760 1.779495 0.000000 5.532838 3.413286 2.847024 4.637678 4.265605 2.837102 2.179409 5.620460 5.302131 2.179649 1.110113 4.053409 2.619798 4.534071 4.791172 4.431174 3.846293 2.662024 2.503466 3.094140 6.526385 6.061279 5.243998 6.285090 3.092001 2.498620 0.000000 6.217237 3.995388 3.524736 5.479123 4.750312 3.516794 2.190874 6.335046 6.059106 2.195210 1.107631 4.174389 3.809141 5.698204 4.892382 4.914532 4.365154 3.845320 2.535022 2.503548 7.366206 6.484438 6.284006 6.927520 2.501749 2.541468 1.780591 0.000000 0.990810 3.291247 4.552587 2.027743 4.844837 3.825403 5.824095 2.628813 4.093926 5.281841 6.149415 3.507180 4.768683 2.423533 5.061638 5.878565 3.414274 4.055200 6.708207 5.989749 2.488213 2.883422 4.360985 4.776374 5.448522 5.887970 6.378328 7.160902 0.000000 1.5762896 0.9270506 0.6215284 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= 146 146 146 146 146 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5094 LenP2D= 17989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.15D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 146 146 146 146 146 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.146803317525 -466.223282737171 -0.076479419646 -466.449079030056 -0.225796292885 -466.450758392254 -0.001679362199 -466.453270114244 -0.002511721989 -466.453344035835 -0.000073921592 -466.453354062971 -0.000010027135 -466.453144393883 0.000209669088 -466.453144605276 -0.000000211393 -466.453144605948 -0.000000000672 -466.453144625206 -0.000000019258 -466.453144625645 -0.000000000439 -466.453144625717 -0.000000000072 -466.453144625721 -0.000000000004 -466.453144626 14 4.646107969651e+02 -2.449284598149e+03 8.363022758982e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.89843185e-01 -4.24506392e-01 -3.89524011e-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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011192497 0.026981007 0.016913320 0.000006552 0.008256281 -0.007504138 -0.001645078 -0.004945888 0.008469709 0.003249320 -0.020158035 0.003935627 -0.000508709 0.000373223 -0.003432667 -0.000505620 0.003204073 0.003059479 0.000945085 0.001473194 -0.003720617 -0.001916202 -0.003230755 -0.001375705 -0.003689899 -0.005133959 -0.000115802 0.001642837 0.002105317 -0.001270642 0.005093812 -0.001942462 0.001561918 -0.002861813 -0.001562329 0.007640933 0.000167813 0.000931283 -0.008810391 0.003033408 -0.006505443 -0.013090543 0.001300150 0.000390769 0.008065297 0.002766463 -0.007056553 -0.001776022 -0.004465584 0.005145897 0.001022817 -0.000999943 -0.000300369 -0.008729057 -0.000153522 -0.007825050 -0.001731172 -0.001548137 -0.000145003 0.008043496 -0.008014079 0.002895282 -0.004541968 0.003060154 0.002115020 0.007000130 -0.000180600 -0.001387956 -0.008184108 -0.006095867 -0.004735316 0.001247935 0.000359182 0.000714552 0.008106484 0.005621101 0.005277813 -0.001613980 0.000635043 -0.000438058 -0.008110221 0.007712172 -0.002521850 0.001682268 -0.014200535 0.008025316 -0.002742376 0.026981007 0.006359145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -466.460365588826 -466.460382223347 -0.000016634521 -466.460382355799 -0.000000132453 -466.460382383538 -0.000000027739 -466.460382397449 -0.000000013911 -466.460382398194 -0.000000000745 -466.460382398212 -0.000000000018 -466.460382398223 -0.000000000011 -466.460382398 8 4.639300182882e+02 -2.434510016734e+03 8.293562269055e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 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 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 -18.747757 -9.937833 -9.891372 -9.890728 -9.889402 -9.886212 -9.884795 -9.881351 -9.880760 -9.878315 -9.872599 -0.913935 -0.758884 -0.714545 -0.675455 -0.656291 -0.628594 -0.555045 -0.539064 -0.520290 -0.493680 -0.486956 -0.440149 -0.413454 -0.399267 -0.385962 -0.381402 -0.379335 -0.360758 -0.345503 -0.328015 -0.316794 -0.311851 -0.302093 -0.292139 -0.288530 -0.283815 -0.273428 -0.268136 -0.261280 -0.243101 -0.234751 -0.206731 0.048223 0.081349 0.099646 0.102194 0.104922 0.111201 0.125033 0.136226 0.136846 0.147112 0.149335 0.158089 0.164821 0.174926 0.177551 0.180743 0.185546 0.195896 0.198996 0.200992 0.201810 0.213261 0.220473 0.225400 0.228413 0.237732 0.246725 0.260635 0.268332 0.284239 0.299375 0.303669 0.308270 0.323694 0.337878 0.348684 0.352709 0.362180 0.370280 0.380305 0.390715 0.405911 0.421002 0.435624 0.454050 0.467668 0.473581 0.488968 0.489990 0.507588 0.513521 0.526314 0.547699 0.560865 0.572312 0.616551 0.641257 0.717665 0.733632 0.785178 0.799682 0.821422 0.831132 0.837989 0.910075 0.927802 0.955173 0.963129 0.976593 0.988076 1.011773 1.034241 1.062658 1.077444 1.089755 1.108063 1.123973 1.153319 1.160666 1.183073 1.188351 1.192979 1.198249 1.208945 1.213911 1.292453 1.405071 1.416837 1.430473 1.502251 1.539533 1.752676 22.446372 22.564073 22.587305 22.616663 22.638767 22.675183 22.688289 22.699287 22.712394 22.720291 41.543161 29.118295 15.959867 15.958295 15.958472 15.956942 15.957222 15.957498 15.957731 15.958285 15.958330 15.957392 2.515722 1.330105 1.340303 1.473133 1.431261 1.489403 1.472437 1.394883 1.408469 1.077363 1.246048 1.469761 1.005170 0.965120 1.088661 1.177194 1.002954 1.037536 1.351743 1.305328 1.280937 1.238116 1.312611 1.176794 1.318155 1.215949 1.150946 1.704698 1.136624 1.436365 1.547104 2.165788 1.471378 1.180533 1.112832 1.085849 1.057982 1.115463 1.086893 1.044238 1.183406 1.159279 1.096775 1.526135 1.200259 1.248117 1.275820 1.369145 1.298934 1.463164 1.276710 1.257854 1.339022 1.525794 1.128660 1.200778 1.573825 1.454486 1.444451 1.321241 1.283012 1.264256 1.777537 1.481422 1.314846 1.732783 1.292987 1.876460 1.385067 1.729833 1.976590 1.832059 1.541364 2.113598 1.441423 2.176461 2.249728 1.841812 1.996059 2.364874 2.441303 2.333158 2.452827 2.550569 1.975168 2.095875 2.179493 1.958257 1.931886 1.803978 2.241667 2.183684 2.462204 1.995707 2.470535 2.919131 3.072660 3.029408 3.061593 3.039017 3.045485 2.955606 3.054442 2.843135 2.950229 2.958863 2.793243 2.785471 2.645430 2.687090 2.700246 2.745335 2.684335 2.658065 2.659539 2.675054 2.653954 2.874893 2.820734 2.801616 2.880497 3.044060 3.104838 4.858107 57.421297 57.419845 57.413387 57.411953 57.408083 57.368554 57.365604 57.392522 57.391131 57.389014 105.847382 4.639300182882D+02 PT918.500S 2017-07-27T00:08:00.000+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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.433318 -0.049477 -0.038365 -0.160105 -0.483115 -0.487136 -0.481482 -0.464585 -0.423600 -0.416994 -0.412753 0.230489 0.216365 0.201515 0.205925 0.203232 0.241934 0.193152 0.199727 0.205777 0.184338 0.225013 0.202785 0.204243 0.199605 0.202863 0.197198 0.201556 0.335211 0.00000 -9.88621 -9.88479 -9.88135 -9.88076 -9.87831 -9.87260 -0.91394 -0.75888 -0.71454 -0.67546 -0.65629 -0.62859 -0.55505 -0.53906 -0.52029 -0.49368 -0.48696 -0.44015 -0.41345 -0.39927 -0.38596 -0.38140 -0.37933 -0.36076 -0.34550 -0.32802 -0.31679 -0.31185 -0.30209 -0.29214 -0.28853 -0.28381 -0.27343 -0.26814 -0.26128 -0.24310 -0.23475 -0.20673 0.04822 0.08135 0.09965 0.10219 0.10492 0.11120 0.12503 0.13623 0.13685 0.14711 0.14934 0.15809 0.16482 0.17493 0.17755 0.18074 0.18555 0.19590 0.19900 0.20099 0.20181 0.21326 0.22047 0.22540 0.22841 0.23773 0.24673 0.26063 0.26833 0.28424 0.29937 0.30367 0.30827 0.32369 0.33788 0.34868 0.35271 0.36218 0.37028 0.38030 0.39072 0.40591 0.42100 0.43562 0.45405 0.46767 0.47358 0.48897 0.48999 0.50759 0.51352 0.52631 0.54770 0.56086 0.57231 0.61655 0.64126 0.71766 0.73363 0.78518 0.79968 0.82142 0.83113 0.83799 0.91007 0.92780 0.95517 0.96313 0.97659 0.98808 1.01177 1.03424 1.06266 1.07744 1.08975 1.10806 1.12397 1.15332 1.16067 1.18307 1.18835 1.19298 1.19825 1.20894 1.21391 1.29245 1.40507 1.41684 1.43047 1.50225 1.53953 1.75268 22.44637 22.56407 22.58731 22.61666 22.63877 22.67518 22.68829 22.69929 22.71239 22.72029 41.54316 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 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 -18.74776 -9.93783 -9.89137 -9.89073 -9.88940 -9.88621 -9.88479 -9.88135 -9.88076 -9.87831 -9.87260 -0.91394 -0.75888 -0.71454 -0.67546 -0.65629 -0.62859 -0.55505 -0.53906 -0.52029 -0.49368 -0.48696 -0.44015 -0.41345 -0.39927 -0.38596 -0.38140 -0.37933 -0.36076 -0.34550 -0.32802 -0.31679 -0.31185 -0.30209 -0.29214 -0.28853 -0.28381 -0.27343 -0.26814 -0.26128 -0.24310 -0.23475 -0.20673 0.04822 0.08135 0.09965 0.10219 0.10492 0.11120 0.12503 0.13623 0.13685 0.14711 0.14934 0.15809 0.16482 0.17493 0.17755 0.18074 0.18555 0.19590 0.19900 0.20099 0.20181 0.21326 0.22047 0.22540 0.22841 0.23773 0.24673 0.26063 0.26833 0.28424 0.29937 0.30367 0.30827 0.32369 0.33788 0.34868 0.35271 0.36218 0.37028 0.38030 0.39072 0.40591 0.42100 0.43562 0.45405 0.46767 0.47358 0.48897 0.48999 0.50759 0.51352 0.52631 0.54770 0.56086 0.57231 0.61655 0.64126 0.71766 0.73363 0.78518 0.79968 0.82142 0.83113 0.83799 0.91007 0.92780 0.95517 0.96313 0.97659 0.98808 1.01177 1.03424 1.06266 1.07744 1.08975 1.10806 1.12397 1.15332 1.16067 1.18307 1.18835 1.19298 1.19825 1.20894 1.21391 1.29245 1.40507 1.41684 1.43047 1.50225 1.53953 1.75268 22.44637 22.56407 22.58731 22.61666 22.63877 22.67518 22.68829 22.69929 22.71239 22.72029 41.54316 0.58058 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12593 0.02187 0.01322 -0.02352 0.00024 -0.01857 0.01032 -0.00490 0.01129 -0.00586 -0.00285 -0.01658 0.00946 -0.00489 0.00504 -0.01185 0.00068 0.00078 -0.02464 0.00068 0.01567 -0.00552 0.00044 -0.01144 -0.01889 -0.00196 0.00935 -0.02827 -0.01050 0.00043 -0.01274 0.00065 0.05168 0.00490 0.00085 0.00256 0.00102 0.00771 -0.01605 -0.01037 -0.00280 -0.01168 -0.00927 -0.00711 -0.01541 -0.00130 0.00459 0.00019 -0.00037 -0.00470 0.01059 -0.00047 -0.00573 -0.01120 0.00499 -0.00020 -0.00605 -0.00562 -0.00149 0.00041 -0.01176 0.00377 0.00069 0.00587 -0.00879 -0.00259 -0.00542 0.00375 0.01198 0.00042 0.00267 0.00423 0.00085 -0.00159 -0.00595 0.00338 0.00297 0.00226 -0.00092 0.00262 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5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13236 0.85944 0.94411 0.92887 1.08947 1.06014 1.28310 0.31590 0.34964 0.49596 1.17432 0.81405 0.72395 0.54581 0.85925 0.86592 0.89742 -0.00090 0.02851 0.13433 1.17434 0.81410 0.72148 0.55135 0.86501 0.85649 0.89084 0.00546 0.03001 0.12872 1.17447 0.81401 0.74039 0.56638 0.90470 0.72348 0.90272 0.10766 0.01451 0.17933 1.17430 0.81419 0.72175 0.64387 0.86032 0.89469 0.90176 0.07866 0.17661 0.19777 1.17428 0.81420 0.72167 0.64045 0.85595 0.90937 0.89627 0.06508 0.20025 0.18998 1.17430 0.81419 0.72230 0.64248 0.86106 0.89372 0.89984 0.08513 0.16492 0.20083 1.17430 0.81418 0.72415 0.62599 0.88516 0.86330 0.91142 0.14266 0.10668 0.19588 1.17430 0.81424 0.72204 0.62773 0.88261 0.86611 0.90523 0.12216 0.10515 0.18855 1.17430 0.81425 0.72241 0.62752 0.87921 0.86994 0.90305 0.12231 0.09666 0.19351 1.17431 0.81424 0.72266 0.62650 0.88913 0.85950 0.90284 0.14815 0.07082 0.19148 0.51293 0.27054 0.51526 0.28426 0.51638 0.29802 0.51280 0.29052 0.51460 0.28815 0.51265 0.24380 0.51336 0.30507 0.51485 0.29194 0.51308 0.29197 0.51432 0.30365 0.51078 0.27574 0.51352 0.28908 0.51457 0.28441 0.51357 0.29359 0.51524 0.28702 0.51369 0.29648 0.51526 0.28818 0.49099 0.17782 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.458996 -0.042655 -0.037797 -0.127655 -0.463905 -0.467507 -0.458763 -0.443731 -0.408117 -0.403153 -0.399636 0.216529 0.200479 0.185600 0.196685 0.197247 0.243550 0.181574 0.193208 0.194947 0.182037 0.213482 0.197396 0.201026 0.192833 0.197738 0.189831 0.196559 0.331194 0.00000 -4.43822027e-01 -4.53525339e-01 -3.31291341e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1281 -1.1527 -0.8421 1.8195 -63.9431 -72.3579 -68.5665 -1.7814 1.6282 -1.8896 4.3460 -4.0687 -0.2773 -1.7814 1.6282 -1.8896 -24.8636 -0.9058 1.3432 -7.6298 15.8591 -2.1122 -0.7262 0.3912 -4.7519 4.0849 -1481.2042 -875.9151 -162.7529 -60.5486 4.6945 -32.8131 -1.1277 -2.3849 2.0361 -361.1434 -285.5403 -179.1159 -9.4777 4.3820 -1.6912 0 -466.4603824 4.096E-9 5.586E-5 3.2311798,-3.0249865,-0.2061933,-1.3244141,1.2105087,-1.4048767 C01 [X(C10H18O1)] -0.443822 -0.4535253 -0.3312913 @ 0.000038712 -0.000237758 -0.000119002 0.000066348 -0.000071284 -0.000034314 -0.000002741 0.000064513 0.000060228 -0.000092931 0.000267893 0.000124514 0.000021453 -0.000038128 0.000004826 0.000013006 0.000053026 0.000014774 0.000031544 0.000012721 0.000000110 -0.000029551 -0.000127240 -0.000023357 0.000018007 0.000045397 -0.000025393 -0.000028786 0.000008263 0.000009804 -0.000003485 0.000054297 -0.000003198 -0.000021176 -0.000004629 0.000028234 0.000015491 0.000000148 -0.000033980 0.000004545 -0.000050798 -0.000080239 0.000026556 0.000007952 0.000040611 0.000045898 -0.000017619 0.000008655 -0.000046779 0.000004348 -0.000011729 -0.000024463 -0.000016275 -0.000035860 0.000032758 0.000005345 0.000016773 0.000002677 0.000037155 0.000042400 -0.000021497 -0.000024945 -0.000040701 0.000012628 -0.000014412 0.000020438 0.000019827 -0.000052131 -0.000004317 0.000011837 -0.000044545 0.000027542 -0.000019860 0.000044737 0.000012631 -0.000008269 0.000057077 -0.000018746 0.000010620 0.000020624 -0.000001415 0.000017926 0.000038245 0.000036498 -0.000090296 -0.000021977 -0.000015787 136.1064 AuxInfo=1/0/N:11,10,9,7,5,6,8,3,2,4,1/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5s8;s6;s7s10;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000102425 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,10,9,7,5,6,8,3,2,4,1/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5s8;s6;s7s10;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4688.inp" -scrdir="/scratch/" chk=000102425-Freq.chk nprocshared=4 mem=7GB #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 000102425 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000285 0.000060 0.007008 0.001086 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.745178e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 674.7633933181 146 336 146 43 43 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 29 29 29 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 0 136.1064 AuxInfo=1/0/N:11,10,9,7,5,6,8,3,2,4,1/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5s8;s6;s7s10;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.422405 0.000000 3.818659 1.557949 0.000000 1.480925 1.540039 2.547447 0.000000 4.308478 2.563954 1.547432 2.971030 0.000000 2.906077 1.548144 2.558222 2.560870 3.934725 0.000000 4.971545 2.550406 1.548613 3.916161 2.565211 2.975673 0.000000 2.492547 2.557137 2.984380 1.542618 2.543599 3.937184 4.418053 0.000000 3.860871 3.001600 2.560122 2.550062 1.545474 4.435009 3.940350 1.547926 0.000000 4.319108 2.556961 2.997734 3.931893 4.438047 1.545659 2.551342 5.114081 5.353593 0.000000 5.231567 2.993709 2.566849 4.428839 3.944217 2.554290 1.546456 5.344958 5.126955 1.547686 0.000000 2.613956 1.112871 2.176583 2.145121 2.801161 2.171387 2.788605 2.779286 3.360212 2.797953 3.357879 0.000000 4.135957 2.170989 1.114577 2.788214 2.167187 2.780043 2.165449 3.355251 2.799514 3.347904 2.795758 3.082881 0.000000 2.129566 2.173880 2.820694 1.116054 3.376412 2.786431 4.237839 2.176794 2.819288 4.220396 4.596564 3.071742 2.599238 0.000000 4.486015 2.842133 2.178776 3.383421 1.110613 4.259838 2.787234 2.822150 2.181271 4.605043 4.226936 2.623731 3.085567 4.061965 0.000000 5.369535 3.522421 2.186001 3.977291 1.108249 4.737874 2.795770 3.508194 2.190300 5.049656 4.234971 3.814206 2.496427 4.201570 1.781251 0.000000 2.513650 2.178152 3.511586 2.773429 4.734986 1.104289 3.980689 4.217266 5.036941 2.197122 3.518252 2.498664 3.783518 3.096322 4.941913 5.642031 0.000000 3.290683 2.178519 2.823003 2.794862 4.240139 1.111636 3.379781 4.222959 4.588179 2.181230 2.831574 3.087997 2.584042 2.556619 4.807441 4.917300 1.780465 0.000000 5.914587 3.512170 2.185363 4.724925 2.784580 3.983199 1.108731 5.030441 4.228563 3.515347 2.193426 3.799925 2.500825 4.923969 3.101141 2.555933 5.030444 4.207831 0.000000 5.111113 2.819889 2.177332 4.224284 2.791263 3.387462 1.110900 4.570458 4.221053 2.833960 2.181813 2.598919 3.083140 4.790300 2.551935 3.125925 4.215562 4.063569 1.780780 0.000000 2.771538 3.515305 3.993219 2.186816 3.510498 4.742369 5.476763 1.110131 2.195617 6.047512 6.343350 3.787974 4.181310 2.499841 3.836106 4.358079 4.888854 4.892871 6.050986 5.676488 0.000000 2.680047 2.819783 3.385481 2.162385 2.822031 4.244587 4.598189 1.108594 2.188816 5.267729 5.590862 2.582737 4.035104 3.082225 2.647100 3.836539 4.408022 4.775567 5.273651 4.478579 1.786051 0.000000 4.213256 3.413922 2.841699 2.833518 2.180820 4.628785 4.267747 2.185420 1.109906 5.618894 5.303100 4.049990 2.624721 2.646956 3.095053 2.502338 5.289643 4.510770 4.438358 4.791678 2.511264 3.102262 0.000000 4.669969 4.005705 3.522268 3.508044 2.195106 5.489144 4.753282 2.188085 1.106792 6.350377 6.064088 4.181350 3.814266 3.826715 2.507545 2.540431 6.050190 5.690339 4.913132 4.896464 2.532110 2.514584 1.779048 0.000000 4.458034 2.834328 3.414504 4.248168 4.641941 2.179013 2.836034 5.283219 5.623161 1.110022 2.180371 2.618864 4.043389 4.781627 4.539514 5.318886 2.509195 3.094355 3.846770 2.666883 6.261385 5.201360 6.082325 6.526563 0.000000 4.959055 3.517099 4.000930 4.743240 5.490033 2.189604 3.513045 6.050240 6.346971 1.107513 2.192336 3.810683 4.165666 4.892890 5.706913 6.059680 2.540995 2.505582 4.359140 3.845849 6.914156 6.251148 6.516834 7.375760 1.779496 0.000000 5.532839 3.413286 2.847024 4.637679 4.265605 2.837103 2.179409 5.620460 5.302131 2.179649 1.110113 4.053408 2.619798 4.534071 4.791172 4.431173 3.846293 2.662024 2.503466 3.094141 6.526385 6.061280 5.243998 6.285090 3.092002 2.498620 0.000000 6.217237 3.995387 3.524736 5.479123 4.750312 3.516794 2.190873 6.335045 6.059106 2.195210 1.107630 4.174388 3.809141 5.698204 4.892382 4.914531 4.365154 3.845319 2.535021 2.503548 7.366205 6.484438 6.284005 6.927520 2.501749 2.541468 1.780591 0.000000 0.990810 3.291248 4.552587 2.027743 4.844837 3.825403 5.824096 2.628813 4.093926 5.281841 6.149415 3.507181 4.768684 2.423533 5.061639 5.878565 3.414275 4.055201 6.708208 5.989750 2.488213 2.883423 4.360986 4.776375 5.448522 5.887971 6.378329 7.160902 0.000000 C10H18O 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 0 136.1064 AuxInfo=1/0/N:11,10,9,7,5,6,8,3,2,4,1/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5s8;s6;s7s10;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5762895 0.9270507 0.6215284 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= 5253 NPrTT= 25936 LenC2= 5094 LenP2D= 17989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.15D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 146 146 146 146 146 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.176447898027 -466.243714439411 -0.067266541384 -466.455134038656 -0.211419599245 -466.457162024994 -0.002027986337 -466.460554834565 -0.003392809572 -466.460650424521 -0.000095589956 -466.460660908954 -0.000010484433 -466.460409554301 0.000251354653 -466.460409778853 -0.000000224552 -466.460409778769 0.000000000084 -466.460409807376 -0.000000028607 -466.460409808573 -0.000000001197 -466.460409808673 -0.000000000099 -466.460409808672 0.000000000001 -466.460409809 14 4.639298883827e+02 -2.434509894287e+03 8.293562027778e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179145. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 9.01D+01 2.50D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 3.78D+00 3.55D-01. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 6.64D-03 7.93D-03. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 1.05D-06 8.19D-05. 36 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 8.63D-11 7.62D-07. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 3.67D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 387 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.503 0.040 108.020 0.770 -0.020 86.510 165.814 2.101 166.355 1.303 -2.745 160.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1240.300S 2017-07-27T00:13:48.000+02:00 -18.74776 -9.93783 -9.89137 -9.89073 -9.88940 -9.88621 -9.88480 -9.88135 -9.88076 -9.87832 -9.87260 -0.91394 -0.75889 -0.71455 -0.67545 -0.65629 -0.62859 -0.55505 -0.53906 -0.52029 -0.49368 -0.48696 -0.44015 -0.41346 -0.39927 -0.38596 -0.38140 -0.37933 -0.36076 -0.34550 -0.32801 -0.31679 -0.31185 -0.30209 -0.29214 -0.28853 -0.28381 -0.27343 -0.26814 -0.26128 -0.24310 -0.23475 -0.20673 0.04822 0.08134 0.09964 0.10219 0.10492 0.11120 0.12503 0.13622 0.13684 0.14711 0.14933 0.15809 0.16482 0.17493 0.17755 0.18074 0.18555 0.19590 0.19900 0.20099 0.20181 0.21326 0.22047 0.22540 0.22841 0.23773 0.24673 0.26063 0.26833 0.28424 0.29937 0.30367 0.30827 0.32369 0.33787 0.34868 0.35270 0.36218 0.37028 0.38030 0.39071 0.40591 0.42100 0.43562 0.45405 0.46766 0.47357 0.48897 0.48999 0.50759 0.51352 0.52631 0.54769 0.56085 0.57231 0.61655 0.64126 0.71767 0.73361 0.78518 0.79968 0.82142 0.83113 0.83798 0.91007 0.92780 0.95517 0.96313 0.97659 0.98807 1.01177 1.03424 1.06266 1.07745 1.08975 1.10806 1.12397 1.15332 1.16067 1.18307 1.18835 1.19298 1.19825 1.20894 1.21391 1.29245 1.40507 1.41684 1.43047 1.50225 1.53953 1.75268 22.44637 22.56407 22.58730 22.61666 22.63877 22.67518 22.68829 22.69929 22.71239 22.72029 41.54316 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.458995 -0.042708 -0.037822 -0.127652 -0.463906 -0.467511 -0.458772 -0.443727 -0.408132 -0.403173 -0.399612 0.216553 0.200495 0.185607 0.196690 0.197247 0.243552 0.181582 0.193209 0.194953 0.182036 0.213486 0.197406 0.201030 0.192844 0.197741 0.189831 0.196555 0.331193 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.127802 0.173845 0.162672 0.057955 -0.069969 -0.042377 -0.070610 -0.048204 -0.009696 -0.012588 -0.013226 0.00000 4.41451646e-01 -4.55233529e-01 3.32118061e-01 1.19503041e+02 4.03315507e-02 1.08020068e+02 7.69690125e-01 -1.95524902e-02 8.65097486e+01 -19.4756 -9.7183 -0.0005 0.0003 0.0004 33.2628 94.2230 123.5565 166.7261 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 94.0395 123.5514 166.7154 227.7190 258.7085 276.1316 293.5890 330.0986 368.8324 383.8116 404.3535 427.6397 467.8421 488.9679 521.9673 536.4723 776.0645 820.1767 831.2278 836.4509 845.4720 869.1104 897.9045 910.0817 945.3739 988.4940 994.7344 1003.4540 1038.0789 1052.7866 1057.5892 1086.5602 1099.1327 1113.1066 1131.2121 1136.3012 1152.7061 1165.3895 1215.4040 1218.3076 1233.1213 1249.6559 1267.5451 1278.8938 1288.7235 1297.6768 1300.6055 1326.9222 1328.8180 1331.8107 1338.4098 1339.2225 1345.3398 1346.7306 1351.5928 1389.8071 1456.6967 1461.6164 1462.7779 1465.0917 1467.1997 1469.8200 1473.6712 2907.7760 2919.3290 2945.2308 2952.6209 2957.9969 2960.9365 2962.2127 2962.7750 2966.5287 2969.6479 3012.6396 3021.3666 3023.8207 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