Gaussian 09 GINC-KIMIK2070 CBGUSER 000090350 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:11,9,10,5,7,6,4,3,8,2,1/E:(2,3)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s3;s4;s1s6s7;s2;s2;s6;s3;s4;s5;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24081.inp" -scrdir="/scratch/" chk=000090350.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090350 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 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 8 29 3 4 9 10 5 6 12 5 7 13 14 15 8 11 16 8 17 18 19 20 21 22 23 24 25 26 27 28 1.4344 0.9724 1.5597 1.5528 1.5109 1.5258 1.5621 1.5415 1.096 1.5599 1.5343 1.0952 1.0961 1.093 1.5452 1.5283 1.0984 1.5384 1.0985 1.0935 1.0957 1.0943 1.096 1.096 1.0957 1.0828 1.1005 1.0938 1.0999 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 3 4 4 9 2 2 2 5 5 6 2 2 2 5 5 7 3 3 3 4 4 14 3 3 3 8 8 11 4 4 4 8 8 17 1 1 1 6 6 7 2 2 2 20 20 21 2 2 2 23 23 24 6 6 6 26 26 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 9 10 9 10 10 5 6 12 6 12 12 5 7 13 7 13 13 4 14 15 14 15 15 8 11 16 11 16 16 8 17 18 17 18 18 6 7 19 7 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 107.5716 84.7366 121.1032 113.0376 116.8838 113.7333 106.4857 84.7999 115.0137 114.7032 113.4809 114.2132 112.0957 85.105 111.3891 115.1084 115.6094 114.9855 112.1046 84.4206 115.1826 117.1387 115.2494 117.0323 106.955 110.5029 110.0553 107.388 111.6831 109.2022 107.8733 111.0989 107.436 112.1214 108.7302 112.8457 104.1811 107.5303 108.3101 105.1795 114.0428 111.17 110.1476 112.6432 111.1394 111.5452 106.6319 106.7083 107.8802 111.4792 119.2108 108.5387 109.7628 104.3997 102.01 113.5895 106.8894 116.1439 104.3922 111.8787 102.4319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 9 9 9 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 2 2 2 7 7 7 13 13 13 2 2 2 5 5 5 13 13 13 3 3 3 11 11 11 16 16 16 3 3 3 8 8 8 16 16 16 4 4 4 17 17 17 18 18 18 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 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 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 6 7 19 5 6 12 5 6 12 5 6 12 5 7 13 5 7 13 5 7 13 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 14 15 4 14 15 4 14 15 8 11 16 8 11 16 8 11 16 3 14 15 3 14 15 3 14 15 8 17 18 8 17 18 8 17 18 1 7 19 1 7 19 1 7 19 26 27 28 26 27 28 26 27 28 1 6 19 1 6 19 1 6 19 -174.2901 62.0284 -55.7275 -33.6435 79.8743 -147.9394 84.7003 -161.7818 -29.5956 -147.2241 -33.7062 98.4801 33.6792 -81.9384 149.0225 -88.6596 155.7229 26.6837 146.5587 30.9412 -98.098 -48.025 71.5653 -167.9991 52.6797 172.2699 -67.2945 -178.9582 -59.3679 61.0677 -69.9775 59.5402 175.5771 -164.4553 -34.9377 81.0993 65.3604 -165.122 -49.0851 33.4906 -81.8292 151.0766 -81.5575 163.1227 36.0285 148.2746 32.9547 -94.1394 -58.045 65.7647 -177.0615 37.3288 161.1385 -81.6877 168.5499 -67.6404 49.5334 -33.6409 81.6124 -151.3308 77.7581 -166.9886 -39.9319 -149.1052 -33.8519 93.2048 65.0729 -176.1145 -62.2322 -29.8672 88.9454 -157.1723 -164.3135 -45.5009 68.3813 -96.0328 24.0785 149.3344 141.101 -98.7878 26.4681 21.8773 141.9885 -92.7556 23.2583 137.8425 -108.6008 146.3792 -99.0365 14.5202 -93.6131 20.9712 134.5279 91.9485 -27.724 -153.5199 -26.0832 -145.7558 88.4483 -141.1426 99.1849 -26.611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5158 LenP2D= 18472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.45D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00191 0.00474 0.00533 0.01088 0.01237 0.02082 0.02175 0.02691 0.02840 0.03032 0.03411 0.03529 0.03749 0.04336 0.04422 0.04583 0.04855 0.04992 0.05108 0.05284 0.05355 0.05504 0.05519 0.05637 0.05719 0.05792 0.06206 0.06628 0.07111 0.07300 0.08330 0.08781 0.09021 0.09607 0.09885 0.10309 0.12750 0.14577 0.15608 0.15897 0.15943 0.15963 0.16006 0.16023 0.16101 0.16197 0.16502 0.16586 0.17796 0.19707 0.21290 0.24463 0.25135 0.25929 0.26234 0.28412 0.28619 0.29597 0.30052 0.30620 0.31897 0.33564 0.33672 0.33776 0.33864 0.34059 0.34122 0.34135 0.34176 0.34196 0.34203 0.34244 0.34382 0.34434 0.34664 0.34902 0.35039 0.36746 0.39716 0.52651 RFO step: Lambda=-1.88621649D-08. 1 2 3 0.00189750 0.00000251 0.00000000 0.00001720 0.00001711 0.00001711 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 2.80755 1.87394 3.00976 2.99416 2.92743 2.91152 2.97088 2.93307 2.08893 2.96299 2.92288 2.08826 2.08179 2.08569 2.95021 2.92009 2.09591 2.96599 2.09418 2.09450 2.09938 2.08545 2.09210 2.09249 2.09211 2.08213 2.09334 2.09057 2.08924 2.08769 1.89757 1.48222 1.93646 2.11756 1.95044 2.07464 1.87800 1.52766 1.99867 2.03354 1.87372 2.06408 1.93282 1.53524 1.95097 2.04483 1.88323 2.06843 1.94419 1.50394 1.98896 2.02776 1.98203 2.03074 1.90625 1.94878 1.98893 1.85736 1.95474 1.83029 1.87193 1.97629 1.88546 1.92437 1.88636 1.91301 1.87506 1.83792 1.94450 1.87902 2.01353 1.89326 1.89081 1.97120 1.92554 1.92782 1.87753 1.87967 1.87882 1.93285 1.98338 1.91831 1.87733 1.87209 1.87560 1.93114 1.92605 1.95591 1.88028 1.87933 1.88867 -3.00139 1.08686 -0.98396 -0.47147 1.41292 -2.57529 1.47229 -2.92649 -0.63152 -2.58137 -0.69697 1.59800 0.47268 -1.42069 2.58868 -1.45682 2.93299 0.65918 2.62235 0.72898 -1.54484 -0.79576 1.30608 -2.90196 0.82584 2.92769 -1.28036 3.13343 -1.04790 1.02723 -1.20388 0.91144 3.01390 -2.99373 -0.87841 1.22405 1.05137 -3.11649 -1.01404 0.47597 -1.51581 2.52796 -1.53008 2.76133 0.52191 2.55210 0.56032 -1.67910 -0.69181 1.54450 -2.67940 0.97199 -3.07488 -1.01559 -3.03431 -0.79800 1.26129 -0.47851 1.52002 -2.52767 1.48070 -2.80396 -0.56846 -2.57347 -0.57494 1.66056 0.75791 2.84643 -1.39251 -0.90185 1.18666 -3.05228 3.08264 -1.11203 0.93222 -2.36416 -0.21265 1.91143 1.66459 -2.46709 -0.34301 -0.35983 1.79168 -2.36743 1.04395 3.12332 -1.05378 -3.00598 -0.92661 1.17948 -1.00696 1.07241 -3.10469 2.27539 0.18135 -1.94405 0.18739 -1.90665 2.25114 -1.85113 2.33802 0.21262 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 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 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00005 0.00000 0.00017 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0.00119 0.00090 0.00091 0.00094 0.00104 0.00105 0.00108 0.00008 0.00005 -0.00001 0.00009 0.00006 0.00000 0.00012 0.00009 0.00003 0.00183 0.00128 0.00154 0.00180 0.00125 0.00151 0.00181 0.00126 0.00152 -0.00007 0.00006 -0.00005 0.00010 0.00023 0.00011 -0.00005 0.00008 -0.00003 -0.00229 -0.00231 -0.00216 -0.00225 -0.00227 -0.00212 -0.00211 -0.00213 -0.00198 -0.00390 -0.00364 -0.00373 -0.00354 -0.00328 -0.00337 -0.00377 -0.00350 -0.00360 0.00025 0.00035 0.00023 -0.00019 -0.00009 -0.00022 0.00009 0.00018 0.00006 0.00413 0.00392 0.00417 0.00420 0.00398 0.00424 0.00412 0.00391 0.00417 0.00001 0.00001 0.00006 0.00000 -0.00006 0.00006 -0.00003 -0.00002 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00006 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00005 0.00002 0.00000 0.00003 0.00001 -0.00007 -0.00001 0.00003 0.00000 0.00006 0.00002 0.00002 -0.00003 -0.00004 0.00001 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-0.00076 -0.00008 -0.00019 -0.00011 -0.00022 -0.00033 -0.00025 -0.00033 -0.00043 -0.00035 0.00008 0.00027 0.00003 0.00011 0.00030 0.00007 0.00029 0.00048 0.00024 0.00190 0.00184 0.00181 0.00181 0.00175 0.00172 0.00183 0.00177 0.00174 0.00181 0.00190 0.00189 0.00160 0.00170 0.00168 0.00176 0.00186 0.00184 0.00008 0.00003 0.00008 0.00010 0.00005 0.00010 0.00014 0.00009 0.00014 0.00191 0.00132 0.00155 0.00184 0.00126 0.00149 0.00181 0.00123 0.00146 -0.00009 -0.00004 -0.00007 0.00012 0.00016 0.00013 -0.00009 -0.00005 -0.00008 -0.00225 -0.00237 -0.00219 -0.00222 -0.00234 -0.00216 -0.00203 -0.00214 -0.00196 -0.00404 -0.00367 -0.00384 -0.00363 -0.00326 -0.00343 -0.00381 -0.00344 -0.00361 0.00052 0.00065 0.00050 0.00002 0.00015 0.00001 0.00030 0.00043 0.00029 0.00427 0.00391 0.00419 0.00450 0.00415 0.00443 0.00438 0.00402 0.00431 2.80759 1.87395 3.00977 2.99416 2.92755 2.91152 2.97083 2.93316 2.08893 2.96299 2.92299 2.08826 2.08179 2.08571 2.95003 2.92001 2.09590 2.96592 2.09416 2.09457 2.09937 2.08545 2.09208 2.09248 2.09211 2.08211 2.09334 2.09057 2.08924 2.08774 1.89755 1.48219 1.93644 2.11772 1.95032 2.07482 1.87784 1.52764 1.99866 2.03360 1.87363 2.06410 1.93284 1.53521 1.95119 2.04485 1.88305 2.06840 1.94418 1.50393 1.98900 2.02775 1.98208 2.03074 1.90619 1.94863 1.98892 1.85747 1.95443 1.83060 1.87206 1.97608 1.88533 1.92461 1.88644 1.91294 1.87516 1.83815 1.94475 1.87880 2.01332 1.89311 1.89087 1.97124 1.92547 1.92779 1.87750 1.87973 1.87884 1.93283 1.98351 1.91828 1.87734 1.87206 1.87554 1.93127 1.92598 1.95574 1.88035 1.87936 1.88868 -3.00200 1.08619 -0.98472 -0.47156 1.41273 -2.57540 1.47207 -2.92682 -0.63177 -2.58170 -0.69741 1.59765 0.47276 -1.42042 2.58871 -1.45671 2.93330 0.65925 2.62264 0.72946 -1.54459 -0.79386 1.30792 -2.90016 0.82765 2.92944 -1.27864 3.13527 -1.04613 1.02898 -1.20207 0.91335 3.01578 -2.99212 -0.87671 1.22573 1.05314 -3.11463 -1.01220 0.47606 -1.51578 2.52804 -1.52998 2.76138 0.52201 2.55224 0.56041 -1.67896 -0.68991 1.54582 -2.67785 0.97383 -3.07362 -1.01411 -3.03250 -0.79677 1.26274 -0.47859 1.51998 -2.52774 1.48082 -2.80380 -0.56833 -2.57355 -0.57498 1.66048 0.75566 2.84406 -1.39470 -0.90408 1.18432 -3.05444 3.08061 -1.11417 0.93025 -2.36820 -0.21632 1.90759 1.66096 -2.47034 -0.34644 -0.36363 1.78825 -2.37104 1.04446 3.12397 -1.05328 -3.00596 -0.92646 1.17948 -1.00666 1.07284 -3.10441 2.27966 0.18526 -1.93985 0.19189 -1.90251 2.25557 -1.84675 2.34204 0.21693 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.008829 0.001898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.519388e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 8 29 3 4 9 10 5 6 12 5 7 13 14 15 8 11 16 8 17 18 19 20 21 22 23 24 25 26 27 28 1.4857 0.9916 1.5927 1.5844 1.5491 1.5407 1.5721 1.5521 1.1054 1.5679 1.5467 1.1051 1.1016 1.1037 1.5612 1.5452 1.1091 1.5695 1.1082 1.1084 1.1109 1.1036 1.1071 1.1073 1.1071 1.1018 1.1077 1.1063 1.1056 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 3 3 3 4 4 9 2 2 2 5 5 6 2 2 2 5 5 7 3 3 3 4 4 14 3 3 3 8 8 11 4 4 4 8 8 17 1 1 1 6 6 7 2 2 2 20 20 21 2 2 2 23 23 24 6 6 6 26 26 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 9 10 9 10 10 5 6 12 6 12 12 5 7 13 7 13 13 4 14 15 14 15 15 8 11 16 11 16 16 8 17 18 17 18 18 6 7 19 7 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 108.7228 84.9251 110.951 121.3272 111.752 118.8681 107.6014 87.5284 114.5151 116.5135 107.3561 118.263 110.7426 87.9629 111.7822 117.1601 107.9013 118.5121 111.3937 86.1695 113.9589 116.1819 113.5619 116.3527 109.22 111.6568 113.9574 106.419 111.9985 104.868 107.2534 113.2331 108.0288 110.2581 108.0804 109.6077 107.433 105.305 111.4114 107.6597 115.3667 108.4758 108.3352 112.9413 110.3252 110.456 107.5748 107.697 107.6484 110.7442 113.6394 109.911 107.5629 107.263 107.4639 110.6461 110.3544 112.0655 107.7321 107.6776 108.2126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 9 9 9 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 2 2 2 7 7 7 13 13 13 2 2 2 5 5 5 13 13 13 3 3 3 11 11 11 16 16 16 3 3 3 8 8 8 16 16 16 4 4 4 17 17 17 18 18 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 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 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 6 7 19 5 6 12 5 6 12 5 6 12 5 7 13 5 7 13 5 7 13 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 14 15 4 14 15 4 14 15 8 11 16 8 11 16 8 11 16 3 14 15 3 14 15 3 14 15 8 17 18 8 17 18 8 17 18 1 7 19 1 7 19 1 7 19 26 27 28 26 27 28 26 27 28 1 6 19 1 6 19 1 6 -171.9672 62.2722 -56.377 -27.0135 80.9545 -147.553 84.3562 -167.6758 -36.1833 -147.9017 -39.9336 91.5589 27.0826 -81.3995 148.3205 -83.4697 168.0482 37.7682 150.2495 41.7674 -88.5126 -45.5938 74.8331 -166.2703 47.3174 167.7443 -73.3591 179.5326 -60.0405 58.8561 -68.977 52.2218 172.6837 -171.5279 -50.329 70.1328 60.2393 -178.5619 -58.1 27.2712 -86.8493 144.8415 -87.667 158.2125 29.9033 146.2245 32.104 -96.2052 -39.6379 88.4933 -153.5182 55.691 -176.1778 -58.1893 -173.8534 -45.7222 72.2663 -27.4163 87.091 -144.8246 84.8378 -160.6549 -32.5705 -147.4487 -32.9414 95.143 43.4252 163.0883 -79.785 -51.6725 67.9906 -174.8826 176.6222 -63.7147 53.412 -135.4562 -12.1837 109.5167 95.374 -141.3536 -19.6531 -20.6166 102.6558 -135.6437 59.8137 178.9529 -60.3773 -172.23 -53.0908 67.579 -57.6948 61.4444 -177.8858 130.3702 10.3905 -111.3856 10.7367 -109.243 128.9808 -106.0617 133.9585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:11,9,10,5,7,6,4,3,8,2,1/E:(2,3)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s3;s4;s1s6s7;s2;s2;s6;s3;s4;s5;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.102536 0.000000 3.272143 1.559712 0.000000 3.239468 1.552829 2.097528 0.000000 3.102727 2.105041 1.562095 1.559904 0.000000 2.404269 2.615740 1.541485 2.804253 2.595222 0.000000 2.410503 2.550107 2.776499 1.534275 2.618445 2.586752 0.000000 1.434400 3.073581 2.536240 2.533743 2.857864 1.545235 1.538362 0.000000 5.502818 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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 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AuxInfo=1/0/N:11,9,10,5,7,6,4,3,8,2,1/E:(2,3)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s3;s4;s1s6s7;s2;s2;s6;s3;s4;s5;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.348080 0.000000 3.669124 1.592695 0.000000 3.726852 1.584439 2.144917 0.000000 3.745817 2.189127 1.572121 1.567945 0.000000 2.422613 2.645221 1.552112 2.860044 2.517227 0.000000 2.524533 2.592605 2.822870 1.546724 2.518274 2.645798 0.000000 1.485693 2.957372 2.575820 2.602129 2.940780 1.561186 1.569536 0.000000 5.827546 1.549131 2.588617 2.594123 2.904220 3.983320 3.955147 4.485343 0.000000 4.673719 1.540709 2.731689 2.690982 3.620966 3.178705 3.068484 3.190199 2.493405 0.000000 3.301922 3.471953 2.597037 4.157281 3.935603 1.545245 3.891999 2.575341 4.686218 3.457743 0.000000 4.515206 2.308786 1.105413 3.144991 2.310694 2.201433 3.927812 3.536372 2.780537 3.334270 2.763130 0.000000 4.591432 2.308701 3.151664 1.105060 2.309497 3.963893 2.204648 3.563862 2.809223 3.277593 5.244156 4.051684 0.000000 4.820762 2.678607 2.256493 2.247889 1.101638 3.484337 3.487072 4.035797 2.777351 4.215660 4.788253 2.601395 2.597521 0.000000 3.268496 3.170444 2.284927 2.283192 1.103700 2.644388 2.666201 2.920959 4.007592 4.471946 4.151844 2.967643 2.962657 1.797856 0.000000 2.309860 3.517768 2.147636 3.442929 2.674099 1.109107 3.188706 2.134482 4.725532 4.254582 2.152800 2.573925 4.499901 3.571599 2.383906 0.000000 2.488138 3.518630 3.520340 2.163661 2.789790 3.278348 1.108191 2.184295 4.748630 4.161717 4.644483 4.592082 2.542784 3.682717 2.549161 3.488999 0.000000 3.157825 3.007640 3.648265 2.192715 3.495389 3.455219 1.108364 2.204420 4.303542 3.000435 4.443064 4.733291 2.511992 4.377090 3.753210 4.141714 1.786762 0.000000 2.107818 3.290295 3.222926 3.259116 3.867493 2.184210 2.189675 1.110945 4.828974 2.973116 2.555385 4.099020 4.144505 4.927968 3.995146 2.950442 2.956426 2.301776 0.000000 6.082966 2.224957 2.761527 2.785217 2.637515 4.287473 4.290029 4.893464 1.103575 3.486175 5.175464 2.820164 2.883878 2.107877 3.690659 4.807720 4.882126 4.816993 5.439740 0.000000 6.394244 2.194740 2.957703 3.547403 3.672698 4.291754 4.777161 5.030095 1.107092 2.733077 4.657633 2.786581 3.890419 3.538502 4.749249 5.061788 5.647767 5.109637 5.252916 1.783635 0.000000 6.427757 2.196564 3.544697 2.955432 3.658139 4.824169 4.269000 5.050350 1.107296 2.725209 5.531451 3.866100 2.799302 3.511241 4.735777 5.625672 5.047413 4.374398 5.287696 1.785191 1.787475 0.000000 5.358197 2.192660 3.087865 3.621747 4.268250 3.555184 4.070583 3.913291 2.738747 1.107096 3.412221 3.345968 4.245181 4.761075 5.151896 4.624717 5.162501 4.067198 3.610325 3.769365 2.510449 3.074298 0.000000 3.977549 2.224674 3.014419 2.950349 3.912111 2.895574 2.737479 2.559148 3.490889 1.101818 3.054923 3.750022 3.652851 4.718507 4.549934 3.982753 3.833646 2.540369 2.044093 4.393221 3.769179 3.751579 1.782086 0.000000 5.415184 2.182515 3.645194 3.037414 4.242323 4.188508 3.471842 3.956397 2.708265 1.107750 4.544670 4.272926 3.262976 4.718974 5.130577 5.238861 4.506407 3.115469 3.688750 3.737959 3.052343 2.468169 1.783438 1.781485 0.000000 4.148845 3.953330 2.861647 4.778815 4.261112 2.194801 4.761956 3.533766 4.905397 4.113649 1.106284 2.585853 5.859272 4.939556 4.488378 2.479622 5.467053 5.407872 3.647137 5.276163 4.697324 5.861493 3.859948 3.932232 5.219368 0.000000 3.068339 4.405480 3.546837 4.877969 4.706122 2.190556 4.289301 2.773220 5.718227 4.263948 1.105581 3.795567 5.959000 5.640708 4.721544 2.499735 4.917744 4.770265 2.588519 6.208221 5.738472 6.514378 4.282287 3.628350 5.294617 1.786391 0.000000 3.929602 3.260890 2.887080 4.221676 4.328157 2.211536 4.028372 2.913824 4.410348 2.802477 1.104758 3.077138 5.231619 5.137440 4.758516 3.094856 4.953167 4.343478 2.552982 5.104107 4.271526 5.131024 2.567107 2.398197 3.846883 1.785107 1.790609 0.000000 0.991644 4.903406 4.468854 4.146260 4.434502 3.295641 2.718492 2.033828 6.403799 5.067113 4.083213 5.388656 4.863594 5.504248 3.968476 3.295690 2.527947 3.060685 2.342136 6.713793 7.033790 6.875198 5.836015 4.266940 5.665678 5.012037 3.750411 4.562121 0.000000 1.6282403 0.9343228 0.8204931 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= 145 145 145 145 145 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 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 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= 5142 LenP2D= 18288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.50D-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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.055753156246 -466.126909912548 -0.071156756302 -466.367872589328 -0.240962676780 -466.372685136398 -0.004812547070 -466.374902765727 -0.002217629329 -466.375005795090 -0.000103029363 -466.375014193715 -0.000008398625 -466.375122299873 -0.000108106158 -466.375122639678 -0.000000339805 -466.375122665304 -0.000000025626 -466.375122724055 -0.000000058752 -466.375122725044 -0.000000000988 -466.375122725131 -0.000000000087 -466.375122725143 -0.000000000012 -466.375122725134 0.000000000009 -466.375122725 15 4.647105488173e+02 -2.502001195749e+03 8.625859966593e+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= 402653184 MDV= 344986331 LenX= 344986331 LenY= 344964574 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. 8.33005563e-02 7.54569722e-02 6.65034097e-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 -0.014714508 -0.010494052 -0.030683655 -0.021534205 0.035627828 0.036251612 0.021736911 -0.013545369 -0.030266544 0.022365945 -0.020851542 0.003358594 -0.033796217 -0.004976716 -0.000527853 0.016993529 -0.006553602 0.006807420 0.003017017 -0.012871267 -0.006111149 0.002107356 0.006135889 0.005735506 0.002855705 -0.007368962 -0.015602823 0.031995202 0.002669045 0.021218112 -0.027534224 0.025098096 -0.014802285 -0.001603644 0.007842284 -0.005849783 0.001553705 -0.005459810 0.006889595 0.006952231 0.001994910 0.002585685 -0.007597746 -0.001643859 -0.001421752 -0.005235789 -0.005072895 -0.000624928 -0.006220142 -0.005581724 0.000817924 0.005677622 0.004800871 0.003767906 0.001935511 0.013300494 0.008104911 0.001404045 -0.005817107 -0.005831779 0.003017259 0.006279773 -0.001538635 0.000947155 -0.000785528 0.006502854 -0.000848932 0.005526212 -0.002002578 -0.009056987 0.001311005 -0.004171419 0.008432340 -0.003425078 0.005301426 0.006075951 -0.000258444 0.002649510 -0.005534889 0.005914002 -0.004047668 0.006398385 -0.001548719 0.004939043 -0.009788587 -0.010245733 0.008552753 0.036251612 0.012539162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -466.411850803825 -466.411930260135 -0.000079456310 -466.411928969556 0.000001290579 -466.411931039460 -0.000002069905 -466.411853501978 0.000077537482 -466.411854079032 -0.000000577053 -466.411854065509 0.000000013523 -466.411854094834 -0.000000029325 -466.411854095182 -0.000000000349 -466.411854095288 -0.000000000105 -466.411854095290 -0.000000000003 -466.411854095 11 4.639232072329e+02 -2.466403921883e+03 8.452468966993e+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= 402653184 MDV= 344986331 LenX= 344986331 LenY= 344964574 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. (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 -18.749855 -9.942246 -9.904221 -9.895057 -9.891676 -9.891560 -9.889250 -9.879780 -9.877005 -9.876732 -9.872816 -0.914473 -0.787360 -0.697175 -0.671959 -0.655095 -0.605359 -0.590963 -0.542907 -0.529896 -0.509303 -0.449094 -0.436600 -0.423672 -0.396866 -0.387781 -0.374955 -0.365966 -0.355405 -0.344661 -0.338354 -0.331160 -0.322859 -0.317636 -0.303574 -0.300187 -0.290635 -0.268910 -0.257118 -0.252645 -0.242913 -0.229623 -0.206975 0.043881 0.072187 0.088007 0.093335 0.097666 0.104747 0.117412 0.124930 0.128546 0.131930 0.135829 0.146839 0.149964 0.153474 0.159002 0.172487 0.173855 0.183937 0.184168 0.204743 0.207658 0.220754 0.224530 0.225733 0.231209 0.244643 0.251865 0.260099 0.273266 0.290490 0.294334 0.301967 0.310030 0.319152 0.322517 0.345152 0.358668 0.359938 0.372927 0.381837 0.395171 0.407188 0.434723 0.438004 0.450502 0.458547 0.472925 0.477121 0.486466 0.493422 0.514604 0.533670 0.551017 0.559427 0.592578 0.599135 0.623703 0.640158 0.671785 0.703208 0.779239 0.805322 0.837832 0.887517 0.902876 0.926900 0.945227 0.964504 0.980671 1.006395 1.024466 1.040766 1.068277 1.075755 1.081949 1.109029 1.129998 1.145948 1.149721 1.160067 1.180101 1.197965 1.222584 1.235249 1.286344 1.317345 1.340796 1.343238 1.397399 1.441561 1.571350 1.750318 22.444427 22.574304 22.599611 22.607904 22.647144 22.669334 22.671241 22.680929 22.721668 22.734144 41.534318 29.118434 15.960917 15.959956 15.958413 15.958463 15.957557 15.956818 15.956863 15.956216 15.955972 15.956441 2.517492 1.307461 1.444042 1.377924 1.403687 1.381144 1.462065 1.413952 1.344725 1.309950 1.407922 1.085260 1.280899 0.999538 1.045970 1.238011 1.035681 1.041612 1.236620 1.087532 1.077463 1.101562 1.168122 1.286265 1.304520 1.326794 1.679039 1.445138 1.419557 1.456841 1.415945 2.162818 1.429041 1.111595 1.119496 1.262595 1.146961 1.149430 1.287044 1.253159 1.271675 1.385609 1.381307 1.154597 1.115827 1.273049 1.137790 1.100739 1.025396 0.963851 1.245446 1.265926 1.353665 1.357329 1.448153 0.989527 1.365099 1.415793 1.392946 1.511677 1.526494 1.624748 1.512533 1.553449 1.317203 1.573889 1.736305 1.915039 1.674928 1.961972 1.750143 1.508572 1.819458 1.807072 2.345040 2.201667 2.019269 1.817808 2.404867 2.258921 2.202642 2.007056 2.068349 2.311434 2.027738 2.008371 1.870410 1.896401 1.703098 2.030745 2.153722 2.190233 2.162015 2.581945 2.565328 3.138124 2.972031 2.862513 3.071352 3.108361 2.690713 2.964800 2.975115 2.993310 2.654407 3.019462 2.935648 2.709125 2.775447 2.701353 2.664144 2.666068 2.698191 2.804967 2.703856 2.773757 2.821863 2.677721 2.759492 2.987349 2.845227 3.000520 3.218751 4.893992 57.423421 57.410777 57.412316 57.401821 57.398169 57.397364 57.390421 57.388143 57.387639 57.370709 105.847285 4.639232072329D+02 PT2398.700S 2017-06-16T21:23:31.000+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 -0.429875 0.467660 -0.297224 -0.217230 -0.560797 -0.055364 -0.536527 -0.156927 -0.810858 -0.817135 -0.791735 0.247919 0.235980 0.219072 0.262459 0.260755 0.220125 0.215993 0.207553 0.228549 0.215963 0.216627 0.215222 0.231410 0.216973 0.233262 0.229261 0.218807 0.330081 0.00000 -9.89156 -9.88925 -9.87978 -9.87701 -9.87673 -9.87282 -0.91447 -0.78736 -0.69718 -0.67196 -0.65509 -0.60536 -0.59096 -0.54291 -0.52990 -0.50930 -0.44909 -0.43660 -0.42367 -0.39687 -0.38778 -0.37496 -0.36597 -0.35540 -0.34466 -0.33835 -0.33116 -0.32286 -0.31764 -0.30357 -0.30019 -0.29064 -0.26891 -0.25712 -0.25264 -0.24291 -0.22962 -0.20698 0.04388 0.07219 0.08801 0.09333 0.09767 0.10475 0.11741 0.12493 0.12855 0.13193 0.13583 0.14684 0.14996 0.15347 0.15900 0.17249 0.17385 0.18394 0.18417 0.20474 0.20766 0.22075 0.22453 0.22573 0.23121 0.24464 0.25187 0.26010 0.27327 0.29049 0.29433 0.30197 0.31003 0.31915 0.32252 0.34515 0.35867 0.35994 0.37293 0.38184 0.39517 0.40719 0.43472 0.43800 0.45050 0.45855 0.47293 0.47712 0.48647 0.49342 0.51460 0.53367 0.55102 0.55943 0.59258 0.59914 0.62370 0.64016 0.67179 0.70321 0.77924 0.80532 0.83783 0.88752 0.90288 0.92690 0.94523 0.96450 0.98067 1.00640 1.02447 1.04077 1.06828 1.07575 1.08195 1.10903 1.13000 1.14595 1.14972 1.16007 1.18010 1.19797 1.22258 1.23525 1.28634 1.31734 1.34080 1.34324 1.39740 1.44156 1.57135 1.75032 22.44443 22.57430 22.59961 22.60790 22.64714 22.66933 22.67124 22.68093 22.72167 22.73414 41.53432 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 -18.74985 -9.94225 -9.90422 -9.89506 -9.89168 -9.89156 -9.88925 -9.87978 -9.87701 -9.87673 -9.87282 -0.91447 -0.78736 -0.69718 -0.67196 -0.65509 -0.60536 -0.59096 -0.54291 -0.52990 -0.50930 -0.44909 -0.43660 -0.42367 -0.39687 -0.38778 -0.37496 -0.36597 -0.35540 -0.34466 -0.33835 -0.33116 -0.32286 -0.31764 -0.30357 -0.30019 -0.29064 -0.26891 -0.25712 -0.25264 -0.24291 -0.22962 -0.20698 0.04388 0.07219 0.08801 0.09333 0.09767 0.10475 0.11741 0.12493 0.12855 0.13193 0.13583 0.14684 0.14996 0.15347 0.15900 0.17249 0.17385 0.18394 0.18417 0.20474 0.20766 0.22075 0.22453 0.22573 0.23121 0.24464 0.25187 0.26010 0.27327 0.29049 0.29433 0.30197 0.31003 0.31915 0.32252 0.34515 0.35867 0.35994 0.37293 0.38184 0.39517 0.40719 0.43472 0.43800 0.45050 0.45855 0.47293 0.47712 0.48647 0.49342 0.51460 0.53367 0.55102 0.55943 0.59258 0.59914 0.62370 0.64016 0.67179 0.70321 0.77924 0.80532 0.83783 0.88752 0.90288 0.92690 0.94523 0.96450 0.98067 1.00640 1.02447 1.04077 1.06828 1.07575 1.08195 1.10903 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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 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 1.13239 0.85941 0.94739 0.92070 1.00660 1.30783 1.11157 0.29398 0.50804 0.37472 1.17443 0.81398 0.72492 0.50176 0.85311 0.84521 0.84729 -0.09355 0.00198 -0.01463 1.17440 0.81404 0.72294 0.62091 0.86136 0.85520 0.87117 0.02282 0.07918 0.19490 1.17440 0.81408 0.72472 0.60085 0.86238 0.87677 0.85064 0.05931 0.17015 0.05708 1.17432 0.81417 0.72436 0.65480 0.92684 0.85840 0.86063 0.32197 0.11169 0.10458 1.17433 0.81405 0.72533 0.56552 0.87950 0.86535 0.87109 0.04483 -0.02196 0.09243 1.17431 0.81413 0.72303 0.64907 0.87733 0.87644 0.90237 0.13688 0.13526 0.17713 1.17451 0.81404 0.73988 0.58989 0.71248 0.89470 0.90802 0.03609 0.10742 0.17714 1.17426 0.81424 0.72390 0.71545 0.86996 0.91766 0.91620 0.14783 0.24338 0.24005 1.17424 0.81422 0.72342 0.72680 0.92148 0.89897 0.89118 0.24319 0.20038 0.19281 1.17425 0.81427 0.72328 0.72376 0.92348 0.86741 0.91723 0.24662 0.14847 0.25413 0.51976 0.25001 0.51999 0.24271 0.51612 0.26570 0.51595 0.25314 0.51248 0.25552 0.50990 0.28362 0.51576 0.27917 0.52152 0.28136 0.51420 0.25606 0.51055 0.27945 0.51072 0.28119 0.50993 0.27851 0.51652 0.26298 0.50996 0.28135 0.51135 0.27620 0.51017 0.25881 0.51394 0.25559 0.49118 0.17929 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 -0.462642 0.345480 -0.216924 -0.190367 -0.551772 -0.010485 -0.465944 -0.154167 -0.762924 -0.786695 -0.792904 0.230232 0.237293 0.218181 0.230911 0.232002 0.206481 0.205064 0.197124 0.229744 0.209997 0.208094 0.211566 0.220492 0.208695 0.212456 0.231020 0.230466 0.329527 0.00000 3.19733282e-01 -8.22044384e-02 5.92475510e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8127 -0.2089 1.5059 1.7239 -71.4811 -69.3808 -66.8395 1.0592 -5.2472 -1.2156 -2.2473 -0.1470 2.3943 1.0592 -5.2472 -1.2156 -10.1247 -16.7725 -9.9617 -3.5628 -10.3722 14.6897 -9.9015 -5.8588 -4.3397 2.2745 -1201.0177 -668.8380 -441.9825 64.7381 -62.1570 49.0282 17.8557 -8.2945 13.8584 -299.7156 -247.3981 -182.2127 -5.2772 -4.8451 13.3705 0 -466.4118541 8.982E-9 1.275E-5 -1.6708255,-0.1092754,1.7801009,0.787474,-3.9011418,-0.9037847 C01 [X(C10H18O1)] 0.3197333 -0.0822044 0.5924755 @ -0.000031756 0.000043663 -0.000020823 -0.000000552 0.000003618 -0.000000040 0.000016989 -0.000001257 0.000005038 -0.000013179 0.000015894 -0.000008899 -0.000010659 0.000005422 -0.000002311 0.000011432 0.000000023 -0.000005457 -0.000001277 -0.000010955 0.000002074 0.000015769 0.000004701 -0.000017574 0.000002293 -0.000018865 0.000023398 -0.000008310 -0.000010545 0.000011414 0.000008689 -0.000001246 -0.000000973 0.000014484 0.000005514 0.000005046 -0.000012809 -0.000009933 -0.000005628 0.000005472 0.000007328 -0.000004877 0.000003970 0.000012701 -0.000017546 0.000011349 0.000017741 -0.000007307 -0.000002332 0.000000264 -0.000028305 -0.000018386 -0.000000339 -0.000003700 -0.000008979 0.000007531 -0.000008265 0.000001891 0.000002166 0.000004183 0.000003357 -0.000011417 0.000028366 -0.000007260 -0.000022462 0.000014443 -0.000002505 -0.000011141 0.000018188 -0.000005331 -0.000020338 0.000015603 -0.000006234 -0.000016921 0.000010523 0.000021561 0.000011310 0.000005091 0.000010457 0.000005293 0.000000194 0.000006982 0.000000572 0.000007339 -0.000005127 -0.000008320 -0.000019194 136.1064 AuxInfo=1/0/N:11,9,10,5,7,6,4,3,8,2,1/E:(2,3)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s3;s4;s1s6s7;s2;s2;s6;s3;s4;s5;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000090350 EM64L-G09RevD.01 16-Jun-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:11,9,10,5,7,6,4,3,8,2,1/E:(2,3)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s3;s4;s1s6s7;s2;s2;s6;s3;s4;s5;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5190.inp" -scrdir="/scratch/" chk=000090350-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 000090350 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| 0.000420 0.000115 0.015248 0.005924 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.878553e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 690.8219729615 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:11,9,10,5,7,6,4,3,8,2,1/E:(2,3)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s3;s4;s1s6s7;s2;s2;s6;s3;s4;s5;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.348080 0.000000 3.669124 1.592695 0.000000 3.726852 1.584440 2.144917 0.000000 3.745817 2.189127 1.572121 1.567945 0.000000 2.422612 2.645221 1.552111 2.860044 2.517227 0.000000 2.524532 2.592606 2.822870 1.546724 2.518275 2.645798 0.000000 1.485693 2.957372 2.575820 2.602129 2.940780 1.561185 1.569537 0.000000 5.827547 1.549131 2.588617 2.594124 2.904221 3.983320 3.955148 4.485343 0.000000 4.673718 1.540709 2.731689 2.690982 3.620966 3.178705 3.068485 3.190198 2.493405 0.000000 3.301921 3.471953 2.597037 4.157281 3.935602 1.545245 3.891999 2.575340 4.686218 3.457743 0.000000 4.515205 2.308786 1.105413 3.144992 2.310694 2.201432 3.927812 3.536372 2.780538 3.334270 2.763130 0.000000 4.591432 2.308702 3.151665 1.105060 2.309497 3.963893 2.204648 3.563862 2.809224 3.277593 5.244156 4.051684 0.000000 4.820761 2.678607 2.256493 2.247889 1.101638 3.484337 3.487072 4.035797 2.777352 4.215660 4.788252 2.601394 2.597521 0.000000 3.268496 3.170445 2.284928 2.283193 1.103701 2.644387 2.666201 2.920959 4.007593 4.471946 4.151844 2.967643 2.962657 1.797856 0.000000 2.309859 3.517767 2.147636 3.442928 2.674099 1.109107 3.188706 2.134482 4.725532 4.254582 2.152799 2.573924 4.499901 3.571599 2.383906 0.000000 2.488138 3.518630 3.520340 2.163660 2.789790 3.278347 1.108190 2.184295 4.748630 4.161717 4.644482 4.592082 2.542784 3.682717 2.549161 3.488998 0.000000 3.157825 3.007640 3.648266 2.192715 3.495390 3.455219 1.108364 2.204421 4.303543 3.000435 4.443064 4.733291 2.511992 4.377090 3.753211 4.141714 1.786762 0.000000 2.107817 3.290296 3.222926 3.259115 3.867493 2.184210 2.189675 1.110945 4.828975 2.973116 2.555385 4.099020 4.144505 4.927968 3.995146 2.950441 2.956425 2.301776 0.000000 6.082966 2.224957 2.761527 2.785217 2.637514 4.287472 4.290029 4.893464 1.103575 3.486174 5.175464 2.820164 2.883878 2.107877 3.690660 4.807719 4.882125 4.816993 5.439740 0.000000 6.394244 2.194739 2.957703 3.547403 3.672697 4.291754 4.777162 5.030094 1.107092 2.733078 4.657634 2.786581 3.890419 3.538502 4.749250 5.061788 5.647767 5.109637 5.252916 1.783635 0.000000 6.427757 2.196564 3.544697 2.955432 3.658139 4.824169 4.269000 5.050350 1.107296 2.725208 5.531451 3.866100 2.799302 3.511241 4.735778 5.625671 5.047412 4.374398 5.287696 1.785191 1.787475 0.000000 5.358196 2.192659 3.087864 3.621747 4.268249 3.555183 4.070583 3.913290 2.738746 1.107096 3.412221 3.345968 4.245181 4.761074 5.151896 4.624716 5.162500 4.067197 3.610325 3.769365 2.510449 3.074298 0.000000 3.977549 2.224675 3.014419 2.950350 3.912111 2.895574 2.737480 2.559148 3.490889 1.101818 3.054923 3.750022 3.652852 4.718507 4.549935 3.982752 3.833646 2.540369 2.044093 4.393221 3.769179 3.751578 1.782086 0.000000 5.415184 2.182515 3.645194 3.037414 4.242323 4.188508 3.471843 3.956396 2.708265 1.107750 4.544670 4.272927 3.262977 4.718974 5.130578 5.238860 4.506407 3.115469 3.688750 3.737959 3.052343 2.468169 1.783438 1.781485 0.000000 4.148845 3.953330 2.861647 4.778815 4.261112 2.194801 4.761956 3.533765 4.905397 4.113649 1.106284 2.585852 5.859272 4.939556 4.488379 2.479622 5.467053 5.407872 3.647137 5.276162 4.697324 5.861493 3.859948 3.932232 5.219368 0.000000 3.068338 4.405480 3.546837 4.877970 4.706122 2.190557 4.289302 2.773220 5.718228 4.263949 1.105581 3.795567 5.959001 5.640708 4.721544 2.499736 4.917744 4.770266 2.588520 6.208221 5.738473 6.514378 4.282287 3.628350 5.294617 1.786391 0.000000 3.929601 3.260889 2.887080 4.221676 4.328157 2.211536 4.028372 2.913824 4.410348 2.802477 1.104759 3.077138 5.231620 5.137439 4.758517 3.094856 4.953166 4.343478 2.552982 5.104106 4.271526 5.131024 2.567107 2.398197 3.846883 1.785108 1.790609 0.000000 0.991644 4.903406 4.468854 4.146259 4.434502 3.295640 2.718492 2.033829 6.403799 5.067113 4.083212 5.388655 4.863594 5.504247 3.968476 3.295689 2.527948 3.060686 2.342135 6.713792 7.033790 6.875198 5.836014 4.266940 5.665678 5.012036 3.750411 4.562120 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:11,9,10,5,7,6,4,3,8,2,1/E:(2,3)/rA:29OCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s3;s4;s1s6s7;s2;s2;s6;s3;s4;s5;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6282405 0.9343228 0.8204932 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= 5142 LenP2D= 18288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.50D-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= 144 144 144 144 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.116963842222 -466.191051123458 -0.074087281236 -466.404500005753 -0.213448882295 -466.408721665098 -0.004221659344 -466.411666330635 -0.002944665537 -466.411817465849 -0.000151135215 -466.411822112664 -0.000004646815 -466.411937610319 -0.000115497655 -466.411938455471 -0.000000845151 -466.411938427985 0.000000027485 -466.411938505302 -0.000000077317 -466.411938506871 -0.000000001569 -466.411938507057 -0.000000000186 -466.411938507069 -0.000000000012 -466.411938507062 0.000000000007 -466.411938507 15 4.639227504806e+02 -2.466403329148e+03 8.452466671993e+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= 402653184 MDV= 344986083 LenX= 344986083 LenY= 344964326 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179131. 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. 88 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 9.45D+01 1.78D+00. AX will form 88 AO Fock derivatives at one time. 88 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 5.80D+00 4.02D-01. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 1.24D-02 1.15D-02. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 3.11D-06 1.37D-04. 36 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 1.35D-10 1.03D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 4.34D-15 6.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 389 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.131 1.828 103.022 0.333 -0.436 97.554 172.075 5.465 164.210 4.005 -1.293 165.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1239.800S 2017-06-16T21:28:52.000+02:00 -18.74986 -9.94226 -9.90424 -9.89506 -9.89169 -9.89157 -9.88927 -9.87978 -9.87701 -9.87673 -9.87282 -0.91448 -0.78737 -0.69718 -0.67196 -0.65510 -0.60536 -0.59096 -0.54291 -0.52990 -0.50931 -0.44910 -0.43660 -0.42367 -0.39687 -0.38778 -0.37496 -0.36597 -0.35540 -0.34467 -0.33836 -0.33116 -0.32286 -0.31764 -0.30357 -0.30019 -0.29064 -0.26891 -0.25712 -0.25265 -0.24291 -0.22963 -0.20698 0.04387 0.07218 0.08800 0.09331 0.09765 0.10474 0.11742 0.12493 0.12854 0.13193 0.13583 0.14683 0.14996 0.15347 0.15901 0.17249 0.17385 0.18393 0.18417 0.20474 0.20766 0.22075 0.22453 0.22573 0.23121 0.24464 0.25186 0.26009 0.27326 0.29049 0.29434 0.30196 0.31002 0.31915 0.32252 0.34514 0.35866 0.35991 0.37292 0.38184 0.39515 0.40718 0.43471 0.43800 0.45049 0.45853 0.47291 0.47711 0.48645 0.49340 0.51461 0.53365 0.55099 0.55941 0.59256 0.59913 0.62369 0.64014 0.67178 0.70318 0.77916 0.80530 0.83781 0.88750 0.90287 0.92689 0.94522 0.96451 0.98066 1.00639 1.02446 1.04077 1.06828 1.07576 1.08195 1.10902 1.12999 1.14595 1.14972 1.16006 1.18010 1.19795 1.22256 1.23525 1.28636 1.31734 1.34079 1.34323 1.39739 1.44155 1.57136 1.75031 22.44441 22.57430 22.59960 22.60789 22.64714 22.66933 22.67123 22.68092 22.72165 22.73413 41.53431 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 -0.462626 0.345012 -0.216862 -0.190314 -0.551743 -0.010447 -0.465919 -0.154302 -0.762826 -0.786546 -0.792925 0.230281 0.237316 0.218197 0.230886 0.232001 0.206504 0.205099 0.197177 0.229738 0.209996 0.208091 0.211555 0.220489 0.208680 0.212460 0.231024 0.230477 0.329528 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 -0.133099 0.345012 0.013419 0.047002 -0.102660 0.221554 -0.054316 0.042875 -0.115000 -0.145823 -0.118965 0.00000 3.27736905e-01 -1.62047032e-01 5.71324327e-01 1.14131020e+02 1.82811285e+00 1.03021783e+02 3.33183738e-01 -4.35963861e-01 9.75535026e+01 -0.0056 -0.0001 0.0004 6.0040 11.0045 25.1058 75.9295 170.1529 173.2222 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 75.8425 170.1027 173.2077 187.2501 210.6700 230.2388 244.6349 275.4118 313.6806 329.4680 364.7062 388.5853 398.6966 408.8160 440.0051 481.2454 565.9609 606.7941 633.9514 753.1262 805.1189 826.0505 858.1320 888.2014 919.6242 929.3562 940.8610 955.6363 976.1863 987.6064 1009.3376 1025.5853 1032.8960 1041.7113 1089.0315 1099.0148 1122.8161 1148.6304 1168.4031 1194.9074 1207.6235 1217.6095 1228.2459 1233.3099 1252.8196 1272.0656 1277.6211 1312.9031 1319.5444 1328.7187 1341.0492 1376.5176 1381.7060 1391.1343 1397.5198 1459.8576 1464.0767 1468.5502 1476.2533 1479.1271 1482.4322 1492.0326 1493.4919 2943.4685 2966.8410 2970.7942 2973.8756 2977.7988 2984.6049 3012.2902 3015.6078 3030.0072 3031.7072 3046.2301 3054.7402 3068.6648 3078.0818 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