Gaussian 09 GINC-KIMIK2028 CBGUSER 000256583 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.16479999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,12,13,14,15,8,9,6,7,10,11,5,2,3,4,1/E:(6,7)(10,11)(12,13)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.1,18.1/rA:33OO1O1ONCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s2s5s6;s3s5s7;s8;s9s12;s5;s4s14;s14;s15;s16;s17s18;s4;s6;s7;s8;s9;s12;s13;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14438.inp" -scrdir="/scratch/" chk=000256583.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256583 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 12 12 13 14 14 15 16 16 17 17 18 18 19 20 20 20 8 9 10 11 15 20 10 11 14 7 8 10 21 9 11 22 12 23 13 24 13 25 26 15 16 17 18 27 19 28 19 29 30 31 32 33 1.4732 1.4732 1.2038 1.2018 1.3874 1.4535 1.4345 1.4373 1.4401 1.5656 1.5663 1.5258 1.107 1.5661 1.5252 1.1071 1.534 1.091 1.5339 1.091 1.3445 1.0714 1.0715 1.415 1.4035 1.4007 1.3966 1.0915 1.3959 1.0878 1.3996 1.0892 1.0899 1.0988 1.0915 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 8 15 10 10 11 7 7 7 8 8 10 6 6 6 9 9 11 1 1 1 6 6 12 1 1 1 7 7 13 2 2 5 3 3 5 8 8 13 9 9 12 5 5 15 4 4 14 14 14 18 15 15 19 16 16 19 17 17 18 4 4 4 31 31 32 1 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 20 11 14 14 8 10 21 10 21 21 9 11 22 11 22 22 6 12 23 12 23 23 7 13 24 13 24 24 5 6 6 5 7 7 13 25 25 12 26 26 15 16 16 14 17 17 18 27 27 19 28 28 19 29 29 18 30 30 31 32 33 32 33 33 97.0843 114.4957 113.4996 123.4523 123.0438 101.8244 105.9421 113.5745 112.671 112.3121 110.1558 101.8467 105.8653 113.6359 112.6018 112.3346 110.1885 100.4741 100.2501 108.8783 106.263 117.8237 119.988 100.4089 100.2591 108.9107 106.3355 117.8254 119.933 125.2859 127.4347 107.2788 124.7316 127.9906 107.2778 106.3459 122.8633 130.7907 106.3537 122.8476 130.7985 120.7041 119.9679 119.3246 117.9267 121.2979 120.6108 119.7833 119.8044 120.4119 119.2868 119.7522 120.9463 120.507 119.5595 119.9334 120.4544 119.6828 119.8617 108.9895 110.8846 102.0145 111.8655 111.3416 111.3115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 20 20 15 15 15 11 11 14 14 10 10 14 14 10 10 11 11 8 8 8 10 10 10 21 21 21 7 7 7 10 10 10 21 21 21 7 7 8 8 21 21 6 6 6 11 11 11 22 22 22 6 6 9 9 22 22 1 1 6 6 23 23 1 1 7 7 24 24 8 8 25 25 5 5 16 16 5 5 15 15 4 4 14 14 14 14 27 27 15 15 28 28 16 16 29 29 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 15 15 20 20 20 10 10 10 10 11 11 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 12 23 7 13 24 14 17 31 32 33 2 6 2 6 3 7 3 7 15 16 15 16 9 11 22 9 11 22 9 11 22 1 12 23 1 12 23 1 12 23 2 5 2 5 2 5 1 13 24 1 13 24 1 13 24 3 5 3 5 3 5 13 25 13 25 13 25 12 26 12 26 12 26 9 26 9 26 4 17 4 17 18 27 18 27 19 28 19 28 19 29 19 29 18 30 18 30 17 30 17 30 58.3851 -50.4498 -177.2221 -58.4647 50.4319 177.161 -119.3109 65.3248 63.8145 -59.749 -178.3633 -176.0387 3.7012 4.6984 -175.5617 176.1817 -3.8626 -4.552 175.4038 59.5769 -121.099 -119.6167 59.7075 -0.1465 117.7485 -121.1867 -118.1386 -0.2436 120.8212 120.8214 -121.2836 -0.2188 -35.0691 68.9611 -153.0791 77.9831 -177.9866 -40.0269 -156.9123 -52.882 85.0777 177.7757 -1.9568 67.2715 -112.461 -58.9997 121.2678 35.313 -68.7234 153.3184 -77.6344 178.3292 40.371 157.2543 53.2179 -84.7403 -177.693 2.3531 -67.2369 112.8093 59.037 -120.9169 32.1646 -147.7099 -72.0286 108.0969 151.1103 -28.7643 -32.1093 147.7561 72.0359 -108.0987 -151.0739 28.7914 -0.0336 -179.8842 179.8272 -0.0234 6.1791 -178.4233 -173.1493 2.2483 179.1661 -1.0403 -1.5004 178.2932 173.6693 -4.95 -1.5714 179.8094 0.1079 -179.879 -179.6844 0.3286 0.1539 -179.4512 178.7562 -0.8489 0.5803 -179.8154 -179.4328 0.1715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9648 LenP2D= 31850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.68D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00443 0.00472 0.00897 0.01000 0.01135 0.01202 0.01351 0.01546 0.01700 0.01768 0.01978 0.02084 0.02096 0.02104 0.02115 0.02126 0.02139 0.02388 0.02737 0.03003 0.03280 0.03581 0.04136 0.04481 0.04706 0.05091 0.05274 0.05569 0.06940 0.07491 0.07779 0.08677 0.09986 0.10667 0.11690 0.12263 0.12999 0.15175 0.15771 0.15907 0.15937 0.15989 0.16001 0.16024 0.16325 0.16841 0.16972 0.20216 0.21952 0.22189 0.22294 0.23443 0.24297 0.24510 0.24962 0.25011 0.25353 0.25862 0.26241 0.27568 0.28211 0.28754 0.29884 0.30044 0.30799 0.31940 0.32915 0.32979 0.33910 0.34211 0.34617 0.34669 0.34700 0.34779 0.34870 0.34970 0.35252 0.36118 0.37051 0.37217 0.38862 0.39390 0.39848 0.41831 0.42262 0.45050 0.45611 0.45962 0.47614 0.48452 0.52809 0.80831 1.02813 RFO step: Lambda=-2.83369599D-07. 1 2 0.00078829 0.00000052 0.00000212 0.00000211 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 2.83051 2.82945 2.36044 2.36483 2.63905 2.76886 2.69334 2.68791 2.71525 2.94423 2.99342 2.89331 2.08023 2.99343 2.89253 2.08013 2.89849 2.07118 2.89799 2.07131 2.57341 2.06179 2.06178 2.69077 2.65960 2.67498 2.66902 2.06791 2.67014 2.06687 2.66769 2.06766 2.07030 2.09071 2.09219 2.07779 1.65496 2.05360 1.97069 2.15201 2.16037 1.77605 1.84039 2.01630 1.94712 1.95807 1.91951 1.77693 1.84032 2.01760 1.95283 1.95577 1.91490 1.74889 1.78046 1.92795 1.85969 2.01989 2.08343 1.74823 1.78141 1.92926 1.85917 2.02024 2.08218 2.18476 2.21245 1.88562 2.18642 2.20933 1.88739 1.84934 2.18300 2.24879 1.84928 2.18308 2.24888 2.07960 2.10330 2.10025 2.02021 2.17889 2.08390 2.09847 2.07470 2.11001 2.08989 2.10518 2.08806 2.08523 2.09473 2.10319 2.10812 2.08053 2.09453 1.93828 1.94129 1.83338 1.91871 1.91559 1.91486 1.04471 -0.86690 -3.09961 -1.04484 0.86628 3.09884 -3.04992 0.11303 1.02380 -1.11917 3.09357 -3.08680 0.02756 0.03900 -3.12984 3.10850 -0.02370 -0.01721 3.13378 1.13774 -2.01310 -2.02136 1.11098 -0.00082 2.03999 -2.12503 -2.03499 0.00581 2.12397 2.12493 -2.11744 0.00072 -0.64001 1.20845 -2.71270 1.31494 -3.11978 -0.75774 -2.80552 -0.95706 1.40498 3.09427 -0.01953 1.18022 -1.93358 -1.00411 2.16528 0.64162 -1.20749 2.71562 -1.31592 3.11815 0.75808 2.80803 0.95891 -1.40116 -3.12219 0.00985 -1.20467 1.92738 0.97738 -2.17377 0.56738 -2.63798 -1.25836 1.81947 2.69669 -0.50867 -0.56501 2.63863 1.26020 -1.81934 -2.69603 0.50761 -0.00160 3.07479 -3.07618 0.00021 0.04534 -3.11637 -3.08702 0.03446 3.13442 -0.00285 -0.01653 3.12938 3.09265 -0.03761 -0.02686 3.12606 -0.00897 -3.14126 3.12822 -0.00407 0.00157 -3.13631 3.13194 -0.00594 0.01652 -3.12882 -3.13442 0.00343 0.00008 0.00005 -0.00001 -0.00009 -0.00002 0.00005 -0.00001 0.00005 0.00004 0.00002 0.00006 0.00010 -0.00003 0.00010 0.00007 -0.00004 0.00000 0.00003 0.00001 0.00003 0.00012 0.00006 0.00006 0.00002 0.00002 0.00005 0.00012 0.00000 0.00009 0.00002 0.00004 0.00002 0.00003 0.00004 0.00006 0.00001 0.00002 -0.00008 0.00004 -0.00005 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00006 0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00012 0.00011 0.00000 -0.00004 -0.00001 0.00002 -0.00012 -0.00003 -0.00001 0.00003 0.00012 0.00014 -0.00005 0.00018 0.00009 -0.00005 -0.00005 0.00004 -0.00007 0.00004 0.00009 0.00005 0.00005 -0.00005 -0.00002 0.00006 0.00010 0.00001 0.00008 0.00001 0.00002 0.00003 0.00003 0.00005 0.00007 0.00002 0.00001 -0.00031 0.00011 -0.00017 0.00007 0.00001 -0.00002 0.00002 -0.00010 0.00001 0.00007 0.00002 0.00001 0.00007 -0.00009 -0.00006 0.00005 -0.00003 -0.00002 0.00015 -0.00003 -0.00012 0.00005 0.00009 -0.00009 0.00014 -0.00004 -0.00007 -0.00001 0.00000 0.00001 -0.00004 -0.00003 0.00003 -0.00005 0.00006 0.00006 -0.00012 -0.00001 0.00006 -0.00009 -0.00017 0.00007 0.00009 0.00006 -0.00004 -0.00002 -0.00005 -0.00001 0.00006 -0.00002 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0.00002 -0.00001 -0.00005 -0.00002 0.00016 0.00010 0.00014 0.00018 -0.00010 0.00013 0.00022 -0.00003 0.00029 0.00015 -0.00006 -0.00006 0.00003 0.00007 0.00004 0.00014 0.00010 0.00009 0.00015 0.00002 0.00006 0.00013 -0.00002 0.00011 0.00003 0.00005 0.00003 0.00003 0.00004 0.00010 0.00000 0.00006 0.00013 0.00005 -0.00003 -0.00003 0.00011 0.00002 -0.00003 -0.00028 0.00005 0.00010 -0.00003 0.00007 0.00003 0.00006 -0.00020 0.00008 -0.00013 0.00003 0.00010 0.00000 -0.00013 0.00010 -0.00009 0.00000 0.00008 -0.00003 -0.00008 0.00009 0.00011 -0.00003 -0.00007 0.00003 0.00005 -0.00008 0.00000 0.00010 -0.00010 0.00004 0.00007 -0.00011 0.00002 -0.00003 0.00002 -0.00012 0.00015 -0.00001 -0.00001 -0.00002 0.00003 -0.00005 0.00012 -0.00008 -0.00003 0.00007 -0.00004 0.00006 -0.00003 -0.00003 0.00000 0.00013 -0.00005 -0.00005 -0.00007 0.00004 0.00003 0.00006 -0.00014 -0.00006 -0.00012 0.00004 -0.00058 -0.00138 0.00097 0.00095 0.00086 -0.00033 0.00015 -0.00066 -0.00018 -0.00014 0.00006 0.00019 0.00039 0.00034 0.00056 -0.00003 0.00019 -0.00001 0.00007 0.00024 0.00024 0.00032 0.00049 0.00012 0.00020 0.00037 0.00002 0.00001 0.00004 0.00000 -0.00001 0.00002 -0.00004 -0.00005 -0.00002 0.00020 -0.00029 0.00018 -0.00032 0.00023 -0.00026 0.00003 0.00007 0.00004 -0.00006 -0.00002 -0.00005 -0.00005 -0.00001 -0.00005 -0.00004 -0.00024 -0.00001 -0.00021 -0.00017 -0.00037 -0.00004 -0.00015 0.00008 -0.00002 0.00017 0.00007 0.00009 0.00016 -0.00001 0.00006 -0.00007 0.00000 -0.00004 -0.00011 0.00006 -0.00001 0.00025 0.00101 0.00003 0.00079 -0.00072 -0.00025 -0.00050 -0.00003 0.00019 0.00021 -0.00064 -0.00062 0.00005 0.00021 -0.00043 -0.00026 0.00020 0.00025 0.00018 0.00023 0.00010 0.00005 -0.00007 -0.00012 0.00027 0.00013 -0.00001 -0.00009 -0.00003 0.00018 -0.00001 0.00010 0.00017 -0.00007 0.00025 0.00036 -0.00008 0.00047 0.00023 -0.00011 -0.00010 0.00007 -0.00001 0.00008 0.00024 0.00015 0.00015 0.00009 0.00000 0.00012 0.00023 -0.00001 0.00019 0.00004 0.00007 0.00006 0.00007 0.00009 0.00017 0.00002 0.00007 -0.00018 0.00016 -0.00019 0.00004 0.00013 0.00000 -0.00002 -0.00038 0.00007 0.00017 0.00000 0.00008 0.00010 -0.00003 -0.00026 0.00013 -0.00016 0.00001 0.00025 -0.00003 -0.00024 0.00015 0.00000 -0.00009 0.00022 -0.00007 -0.00014 0.00008 0.00012 -0.00001 -0.00010 0.00002 0.00009 -0.00012 0.00006 0.00016 -0.00023 0.00002 0.00014 -0.00020 -0.00015 0.00004 0.00011 -0.00006 0.00010 -0.00003 -0.00007 -0.00003 0.00010 -0.00007 0.00012 -0.00004 -0.00003 0.00014 -0.00011 0.00006 0.00002 -0.00008 0.00006 -0.00011 -0.00009 -0.00004 0.00007 0.00011 0.00007 0.00014 -0.00018 0.00012 0.00003 0.00019 -0.00101 -0.00186 0.00083 0.00091 0.00089 -0.00078 -0.00035 -0.00062 -0.00019 -0.00034 0.00082 -0.00050 0.00065 -0.00052 -0.00047 -0.00034 -0.00029 0.00034 0.00033 0.00062 0.00071 0.00070 0.00098 0.00051 0.00050 0.00078 -0.00024 -0.00029 -0.00032 -0.00032 -0.00037 -0.00040 -0.00034 -0.00039 -0.00042 0.00019 -0.00025 0.00021 -0.00023 0.00027 -0.00017 -0.00030 -0.00019 -0.00010 -0.00037 -0.00026 -0.00018 -0.00032 -0.00021 -0.00012 0.00025 -0.00092 0.00027 -0.00090 0.00000 -0.00117 -0.00035 -0.00047 -0.00018 -0.00029 0.00007 -0.00005 -0.00025 0.00031 -0.00031 0.00025 -0.00052 0.00005 0.00034 -0.00023 0.00045 -0.00012 -0.00016 0.00064 -0.00021 0.00059 -0.00032 -0.00002 -0.00028 0.00002 0.00034 0.00001 -0.00054 -0.00087 -0.00009 -0.00001 -0.00040 -0.00031 0.00018 0.00015 0.00051 0.00048 0.00014 0.00017 0.00006 0.00008 2.83078 2.82958 2.36043 2.36473 2.63902 2.76905 2.69332 2.68801 2.71542 2.94416 2.99367 2.89367 2.08014 2.99390 2.89276 2.08003 2.89839 2.07124 2.89799 2.07139 2.57365 2.06194 2.06192 2.69086 2.65960 2.67510 2.66925 2.06790 2.67032 2.06691 2.66775 2.06772 2.07037 2.09080 2.09236 2.07782 1.65503 2.05342 1.97084 2.15181 2.16041 1.77618 1.84039 2.01628 1.94674 1.95814 1.91968 1.77692 1.84040 2.01770 1.95279 1.95551 1.91503 1.74873 1.78047 1.92820 1.85966 2.01965 2.08358 1.74822 1.78132 1.92949 1.85910 2.02010 2.08226 2.18488 2.21244 1.88552 2.18644 2.20942 1.88727 1.84939 2.18317 2.24856 1.84931 2.18321 2.24869 2.07945 2.10334 2.10036 2.02014 2.17899 2.08387 2.09840 2.07467 2.11010 2.08982 2.10530 2.08802 2.08520 2.09487 2.10308 2.10818 2.08055 2.09445 1.93834 1.94119 1.83329 1.91867 1.91567 1.91497 1.04478 -0.86675 -3.09980 -1.04472 0.86630 3.09903 -3.05093 0.11117 1.02462 -1.11826 3.09446 -3.08757 0.02721 0.03838 -3.13002 3.10816 -0.02289 -0.01771 3.13443 1.13722 -2.01357 -2.02170 1.11069 -0.00047 2.04033 -2.12442 -2.03428 0.00652 2.12496 2.12544 -2.11694 0.00150 -0.64025 1.20816 -2.71302 1.31462 -3.12015 -0.75814 -2.80586 -0.95745 1.40456 3.09446 -0.01978 1.18042 -1.93382 -1.00384 2.16510 0.64132 -1.20768 2.71552 -1.31630 3.11789 0.75790 2.80770 0.95871 -1.40128 -3.12194 0.00893 -1.20439 1.92648 0.97738 -2.17493 0.56703 -2.63845 -1.25853 1.81917 2.69676 -0.50872 -0.56526 2.63894 1.25990 -1.81909 -2.69654 0.50766 -0.00126 3.07456 -3.07573 0.00008 0.04518 -3.11573 -3.08723 0.03505 3.13410 -0.00287 -0.01680 3.12941 3.09299 -0.03760 -0.02741 3.12519 -0.00906 -3.14127 3.12782 -0.00439 0.00175 -3.13616 3.13245 -0.00545 0.01666 -3.12865 -3.13436 0.00351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000028 0.003576 0.000788 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.189641e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 12 12 13 14 14 15 16 16 17 17 18 18 19 20 20 20 8 9 10 11 15 20 10 11 14 7 8 10 21 9 11 22 12 23 13 24 13 25 26 15 16 17 18 27 19 28 19 29 30 31 32 33 1.4978 1.4973 1.2491 1.2514 1.3965 1.4652 1.4253 1.4224 1.4368 1.558 1.584 1.5311 1.1008 1.5841 1.5307 1.1008 1.5338 1.096 1.5336 1.0961 1.3618 1.0911 1.091 1.4239 1.4074 1.4155 1.4124 1.0943 1.413 1.0937 1.4117 1.0942 1.0956 1.1064 1.1071 1.0995 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 8 15 10 10 11 7 7 7 8 8 10 6 6 6 9 9 11 1 1 1 6 6 12 1 1 1 7 7 13 2 2 5 3 3 5 8 8 13 9 9 12 5 5 15 4 4 14 14 14 18 15 15 19 16 16 19 17 17 18 4 4 4 31 31 32 1 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 20 11 14 14 8 10 21 10 21 21 9 11 22 11 22 22 6 12 23 12 23 23 7 13 24 13 24 24 5 6 6 5 7 7 13 25 25 12 26 26 15 16 16 14 17 17 18 27 27 19 28 28 19 29 29 18 30 30 31 32 33 32 33 33 94.8221 117.6627 112.9121 123.301 123.7802 101.7603 105.4464 115.5254 111.5617 112.1893 109.9798 101.8103 105.4428 115.5998 111.8887 112.0574 109.7154 100.2041 102.0127 110.4635 106.5522 115.731 119.3715 100.166 102.0675 110.5387 106.5225 115.7514 119.3004 125.1774 126.7641 108.0379 125.2729 126.5855 108.1392 105.9592 125.0769 128.8461 105.9561 125.081 128.8514 119.152 120.5102 120.3357 115.7492 124.8411 119.3986 120.2332 118.8717 120.8947 119.7416 120.6182 119.637 119.4749 120.0192 120.5037 120.7863 119.2056 120.0077 111.0555 111.2279 105.0451 109.9341 109.7555 109.7131 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 9 9 9 8 8 8 20 20 15 15 15 11 11 14 14 10 10 14 14 10 10 11 11 8 8 8 10 10 10 21 21 21 7 7 7 10 10 10 21 21 21 7 7 8 8 21 21 6 6 6 11 11 11 22 22 22 6 6 9 9 22 22 1 1 6 6 23 23 1 1 7 7 24 24 8 8 25 25 5 5 16 16 5 5 15 15 4 4 14 14 14 14 27 27 15 15 28 28 16 16 29 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 15 15 20 20 20 10 10 10 10 11 11 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 12 23 7 13 24 14 17 31 32 33 2 6 2 6 3 7 3 7 15 16 15 16 9 11 22 9 11 22 9 11 22 1 12 23 1 12 23 1 12 23 2 5 2 5 2 5 1 13 24 1 13 24 1 13 24 3 5 3 5 3 5 13 25 13 25 13 25 12 26 12 26 12 26 9 26 9 26 4 17 4 17 18 27 18 27 19 28 19 28 19 29 19 29 18 30 18 30 17 30 17 59.8575 -49.6695 -177.5946 -59.8651 49.634 177.5506 -174.7475 6.4759 58.6593 -64.124 177.2483 -176.8604 1.5789 2.2343 -179.3265 178.1037 -1.3581 -0.9859 179.5523 65.1877 -115.3422 -115.8157 63.6545 -0.0467 116.8829 -121.7555 -116.5966 0.3331 121.6947 121.7498 -121.3205 0.041 -36.6702 69.239 -155.426 75.3407 -178.7501 -43.4152 -160.7446 -54.8354 80.4995 177.2885 -1.1191 67.6215 -110.7861 -57.5313 124.0612 36.7621 -69.1843 155.5936 -75.3969 178.6567 43.4345 160.8881 54.9417 -80.2805 -178.8884 0.5644 -69.0222 110.4305 55.9996 -124.5476 32.5087 -151.145 -72.0986 104.2477 154.5089 -29.1448 -32.3726 151.1824 72.2044 -104.2406 -154.4709 29.0841 -0.0918 176.1723 -176.2523 0.0118 2.5978 -178.5546 -176.8733 1.9742 179.5892 -0.1634 -0.9469 179.3005 177.196 -2.1548 -1.5392 179.11 -0.5138 -179.9809 179.2337 -0.2334 0.0898 -179.6974 179.4471 -0.3402 0.9464 -179.268 -179.5891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 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8.270013 8.530436 8.571526 10.758507 10.778349 4.349055 2.488420 2.514981 0.000000 7.612871 4.178912 6.418903 2.129714 4.658269 5.905679 6.542771 7.157939 7.903637 4.663990 5.812425 8.342135 8.747102 4.056259 2.751883 5.100237 2.882931 5.178128 4.229787 1.106355 5.852147 6.857409 7.130997 8.487826 8.870250 9.620759 6.086984 2.414834 6.208935 4.762564 0.000000 7.968788 5.115462 5.909386 2.132453 4.768166 6.244782 6.479628 7.678635 7.949618 5.176886 5.593544 8.723973 8.871583 4.136486 2.793425 5.165168 2.877459 5.209399 4.231438 1.107141 6.207571 6.584522 7.897527 8.388521 9.345894 9.620550 6.165092 2.350293 6.235800 4.740631 1.812460 0.000000 7.421435 4.333413 6.064643 2.047485 4.578294 5.373532 5.910457 6.815910 7.418485 4.507864 5.429760 7.744304 8.077974 4.432821 3.322087 5.721581 3.962711 6.116670 5.368472 1.099522 5.069234 5.954918 6.983999 8.059585 8.203801 8.825519 6.592668 3.677942 7.203292 6.052164 1.804249 1.804423 0.000000 0.7501768 0.2310861 0.2081063 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= 222 222 222 222 222 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9615 LenP2D= 31663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.31D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 222 222 222 222 222 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -933.470706252509 -933.262356929824 0.208349322685 -933.726696560254 -0.464339630430 -933.794613104180 -0.067916543926 -933.808319360984 -0.013706256803 -933.812689451880 -0.004370090896 -933.812875900125 -0.000186448245 -933.812891688808 -0.000015788683 -933.812894593090 -0.000002904282 -933.812829418035 0.000065175055 -933.812829373811 0.000000044224 -933.812829695187 -0.000000321376 -933.812829790740 -0.000000095553 -933.812829807304 -0.000000016564 -933.812829808424 -0.000000001120 -933.812829808481 -0.000000000057 -933.812829808499 -0.000000000018 -933.812829808 17 9.303224029960e+02 -5.312682592760e+03 1.882788531645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.12903064e-01 -5.06452879e-01 -7.68659881e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014043670 0.021792107 0.007068558 -0.028231158 0.026134387 -0.060397636 -0.018719562 -0.009876094 0.070082208 0.007506923 -0.005508649 0.006112514 -0.002470047 -0.001535031 -0.002129096 0.001356640 -0.008337504 -0.000843973 0.001433143 -0.007631684 -0.003756766 0.006023094 -0.002199249 0.004050121 0.005574724 0.000429732 -0.005384695 0.023000308 -0.028288272 0.064744527 0.013282769 0.009722223 -0.071091599 -0.005623149 0.006622139 -0.011583606 -0.003577801 -0.000356872 0.013892582 0.006832147 0.002267612 0.000875577 0.006768242 -0.000442051 0.004700167 0.007189424 0.002407238 0.003236663 -0.001898141 -0.001031500 -0.002436789 -0.003014842 0.007505812 0.008549687 -0.010986915 0.002875581 0.000250653 0.007758687 -0.007576236 -0.004839300 -0.001972055 0.003289946 0.000916254 -0.002111908 0.003357711 0.001333325 -0.000202709 -0.000609396 -0.005136498 0.000472998 -0.003205701 0.004107701 0.010850925 -0.004482819 -0.008851468 0.011748914 -0.007946904 0.003685894 0.001751103 0.000848861 0.000044760 -0.003042380 -0.003145252 -0.002057720 -0.001222809 0.002526687 0.002673085 -0.003818959 0.000677034 0.000577216 -0.000328457 0.002150788 -0.004291692 -0.008665621 0.000401956 -0.004883940 -0.001619858 -0.000836599 -0.009216714 0.071091599 0.015656193 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -933.828544001736 -933.828616563059 -0.000072561323 -933.828799616589 -0.000183053530 -933.828798834529 0.000000782060 -933.828800102582 -0.000001268053 -933.828800133211 -0.000000030630 -933.828800209439 -0.000000076228 -933.828800214476 -0.000000005036 -933.828800214507 -0.000000000032 -933.828800214587 -0.000000000080 -933.828800214599 -0.000000000012 -933.828800215 11 9.294735076665e+02 -5.280679353766e+03 1.867401647941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800647 -18.777708 -18.760089 -18.758699 -14.061350 -10.020618 -10.019198 -9.975732 -9.974178 -9.973791 -9.956272 -9.952039 -9.938251 -9.937803 -9.925019 -9.924520 -9.915108 -9.914406 -9.913542 -9.906769 -0.985944 -0.976773 -0.965403 -0.962866 -0.882549 -0.787160 -0.759461 -0.728927 -0.697144 -0.691565 -0.682303 -0.640368 -0.611397 -0.590213 -0.560318 -0.546613 -0.539309 -0.514504 -0.512867 -0.494423 -0.476175 -0.465480 -0.439530 -0.436291 -0.422282 -0.416002 -0.414038 -0.402654 -0.391216 -0.383894 -0.376629 -0.375665 -0.368401 -0.366192 -0.361143 -0.347126 -0.342816 -0.339660 -0.333668 -0.323883 -0.310926 -0.308472 -0.290034 -0.281615 -0.255033 -0.243501 -0.234232 -0.227144 -0.222119 -0.214699 -0.199035 -0.073126 -0.054083 -0.048667 -0.032495 -0.021175 0.034033 0.046188 0.076491 0.086000 0.088095 0.093790 0.096212 0.106247 0.110085 0.119113 0.123051 0.124733 0.131544 0.132331 0.140287 0.144547 0.150741 0.162576 0.164601 0.166187 0.178165 0.178762 0.190366 0.197073 0.210183 0.217045 0.220519 0.227014 0.236475 0.242684 0.251626 0.260222 0.262528 0.273234 0.284540 0.290890 0.292619 0.297873 0.307767 0.307911 0.317909 0.328960 0.333186 0.336643 0.342673 0.347666 0.351955 0.352777 0.362725 0.368335 0.373775 0.376418 0.385593 0.390707 0.401590 0.405182 0.408376 0.412337 0.420304 0.422341 0.434833 0.438726 0.446256 0.450771 0.476561 0.493841 0.496876 0.503320 0.513975 0.519285 0.528286 0.546513 0.552317 0.561462 0.583302 0.604239 0.616317 0.628244 0.632344 0.646026 0.658825 0.665686 0.670079 0.700977 0.719612 0.747673 0.768603 0.776697 0.816387 0.820581 0.838494 0.845421 0.867911 0.878606 0.888561 0.901316 0.910994 0.924492 0.929711 0.936871 0.941396 0.965901 0.973697 1.015535 1.027559 1.031021 1.044447 1.048158 1.067766 1.089060 1.102661 1.111821 1.130263 1.144710 1.149036 1.163494 1.202460 1.224652 1.248428 1.273186 1.343409 1.356134 1.398741 1.469391 1.501762 1.522133 1.647328 1.741089 1.751022 1.791452 22.287478 22.361130 22.461413 22.472290 22.510163 22.540172 22.545683 22.581159 22.586642 22.625073 22.657423 22.666544 22.669990 22.687090 22.772463 31.528395 41.499712 41.555611 41.558882 41.563347 29.116262 29.117724 29.116790 29.116702 22.043358 15.956008 15.956008 15.955496 15.958673 15.958688 15.958226 15.955051 15.955459 15.955263 15.954248 15.956460 15.955861 15.954440 15.954513 15.955764 2.320293 2.499726 2.314009 2.656304 2.253459 1.583128 1.759826 1.620515 1.588770 1.702974 1.677832 1.660244 1.926660 1.607745 1.521278 1.580772 1.645919 1.366415 1.450861 1.188458 1.473307 1.207241 1.399519 1.514419 1.379119 1.362789 1.443503 1.380748 1.852543 1.442578 1.659875 1.542688 1.810717 1.613738 1.619544 1.647409 1.243996 1.439420 1.532703 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13254 0.85919 0.95787 0.93169 1.33395 1.07957 0.95328 0.46681 0.30970 0.20447 1.13253 0.85913 0.97855 0.85416 1.27043 1.01461 1.08904 0.38497 0.32326 0.27881 1.13253 0.85913 0.97823 0.85501 1.27658 1.04645 1.05042 0.39591 0.35411 0.24232 1.13231 0.85937 0.94371 0.90384 1.17175 1.16371 1.09834 0.37028 0.34751 0.27485 1.15924 0.83087 0.82564 0.75479 0.97848 1.09424 1.00864 0.14026 0.37165 0.14429 1.17432 0.81397 0.72611 0.61555 0.86197 0.87453 0.89723 0.07375 0.09740 0.13464 1.17432 0.81397 0.72614 0.61594 0.86180 0.92505 0.84664 0.07830 0.22364 0.00131 1.17452 0.81395 0.74841 0.60715 0.87055 0.89337 0.76275 0.05996 0.18923 0.08338 1.17452 0.81395 0.74830 0.60885 0.86673 0.71380 0.94643 0.05797 0.04519 0.22953 1.17458 0.81391 0.79647 0.25882 0.89017 0.75818 0.81670 0.11482 0.12349 0.09694 1.17458 0.81391 0.79596 0.25996 0.89019 0.73970 0.83735 0.14268 0.13751 0.08365 1.17446 0.81409 0.75963 0.49659 0.86478 0.80538 0.91016 0.09763 0.17633 0.11694 1.17446 0.81409 0.75965 0.49612 0.86755 0.81805 0.89499 0.10277 0.22403 0.06312 1.17427 0.81404 0.75522 0.32788 0.79263 0.89203 0.91811 -0.15698 0.05777 0.02601 1.17444 0.81383 0.77539 0.32861 0.93906 0.78928 0.80548 -0.01029 0.09076 0.06609 1.17440 0.81401 0.75775 0.53636 0.93905 0.81633 0.85512 0.08533 0.17076 0.15855 1.17431 0.81411 0.74665 0.53280 0.90180 0.85759 0.88031 0.08611 0.18491 0.16442 1.17438 0.81417 0.75168 0.53225 0.90397 0.84373 0.86943 -0.01411 0.19976 0.17198 1.17442 0.81411 0.75562 0.54513 0.94069 0.81681 0.84236 0.12034 0.13640 0.08146 1.17435 0.81430 0.74871 0.68989 0.87585 0.92307 0.83577 0.16030 0.17824 0.13275 0.51057 0.19996 0.51048 0.19894 0.51514 0.20053 0.51529 0.20231 0.51029 0.23509 0.51028 0.23476 0.51235 0.23331 0.51502 0.24397 0.51500 0.25313 0.51567 0.25732 0.51087 0.25914 0.51175 0.26705 0.51294 0.24218 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.229074 -0.185483 -0.190694 -0.265671 -0.308102 -0.269453 -0.267099 -0.203270 -0.205254 0.155916 0.124506 -0.215992 -0.214848 0.399006 0.227335 -0.307658 -0.343012 -0.247229 -0.227363 -0.533225 0.289473 0.290577 0.284334 0.282396 0.254621 0.254963 0.254343 0.241008 0.231871 0.227013 0.229989 0.221195 0.244881 0.00000 1.40792564e-01 -9.92953947e-01 -8.62372067e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3579 -2.5238 -2.1919 3.3619 -84.6756 -115.8083 -116.9079 -4.3908 2.3623 11.0024 21.1217 -10.0111 -11.1106 -4.3908 2.3623 11.0024 -35.5208 -10.7002 -7.3129 -20.6664 -31.0824 -27.2104 -9.6264 -2.3297 -8.7127 -38.0320 -4647.8122 -730.9215 -1223.5463 -170.2885 -121.5954 -66.1034 -95.2583 -88.9899 -23.9527 -1000.2565 -954.0200 -300.1572 -12.8993 -56.7421 -7.1125 0 -933.8288002 5.809E-9 5.184E-5 15.703442,-7.4429726,-8.2604694,-3.2644619,1.7563232,8.1800471 C01[X(C15H13N1O4)] 0.1407926 -0.9929539 -0.8623721 @ -0.000006309 0.000023296 0.000043143 -0.000009282 -0.000035621 -0.000009658 0.000032560 0.000077977 -0.000063217 0.000090875 0.000060558 0.000017337 0.000076683 0.000013041 -0.000016072 0.000063892 -0.000108483 -0.000002095 -0.000008917 -0.000056286 -0.000092225 0.000061206 0.000079432 -0.000052283 0.000049081 0.000025062 0.000069159 -0.000117128 0.000107837 -0.000036070 -0.000102489 -0.000192650 0.000126146 -0.000075957 0.000036594 -0.000092943 -0.000013752 0.000018760 0.000119411 -0.000026578 0.000057765 0.000012339 0.000019232 -0.000098585 -0.000004691 0.000098192 -0.000017124 0.000004159 -0.000009090 -0.000046230 -0.000058040 -0.000061419 0.000040001 0.000028146 -0.000026329 0.000037824 0.000026767 0.000000150 -0.000005621 -0.000034182 -0.000004607 0.000006266 0.000030287 0.000002000 0.000037500 0.000009935 -0.000015149 -0.000002092 -0.000043458 -0.000001758 -0.000024678 0.000031021 0.000049771 -0.000022511 -0.000036480 0.000047837 -0.000036020 0.000014315 0.000008624 0.000003890 -0.000010880 -0.000016339 0.000008388 -0.000025901 -0.000022742 0.000012042 0.000012077 -0.000023347 0.000009799 0.000007427 -0.000027230 0.000022710 -0.000017404 -0.000048580 -0.000024666 0.000039571 0.000016899 -0.000008176 0.000004360 258.16479999999984 AuxInfo=1/0/N:20,18,19,16,17,12,13,14,15,8,9,6,7,10,11,5,2,3,4,1/E:(6,7)(10,11)(12,13)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.1,18.1/rA:33OO1O1ONCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s2s5s6;s3s5s7;s8;s9s12;s5;s4s14;s14;s15;s16;s17s18;s4;s6;s7;s8;s9;s12;s13;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000256583 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,12,13,14,15,8,9,6,7,10,11,5,2,3,4,1/E:(6,7)(10,11)(12,13)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.1,18.1/rA:33OO1O1ONCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s2s5s6;s3s5s7;s8;s9s12;s5;s4s14;s14;s15;s16;s17s18;s4;s6;s7;s8;s9;s12;s13;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15322.inp" -scrdir="/scratch/" chk=000256583-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 000256583 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000393 0.000087 0.013084 0.004084 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.502362e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1549.9753689538 226 532 226 71 71 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:20,18,19,16,17,12,13,14,15,8,9,6,7,10,11,5,2,3,4,1/E:(6,7)(10,11)(12,13)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.1,18.1/rA:33OO1O1ONCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s2s5s6;s3s5s7;s8;s9s12;s5;s4s14;s14;s15;s16;s17s18;s4;s6;s7;s8;s9;s12;s13;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.811508 0.000000 3.832846 4.703082 0.000000 5.861335 3.110055 4.328549 0.000000 3.287121 2.375465 2.375917 2.731115 0.000000 2.365035 2.488717 3.677793 4.197437 2.393101 0.000000 2.363963 3.676187 2.488434 4.546357 2.392012 1.558021 0.000000 1.497841 3.198978 4.550436 5.576302 3.456821 1.584049 2.437761 0.000000 1.497281 4.538786 3.214465 5.951370 3.456716 2.438632 1.584056 2.205091 0.000000 2.992720 1.249092 3.569008 3.050898 1.425252 1.531075 2.458105 2.576046 3.446025 0.000000 2.997533 3.565493 1.251412 3.730761 1.422380 2.457720 1.530662 3.447895 2.580699 2.373395 0.000000 2.356360 4.579846 5.240837 6.695683 4.654602 2.499231 2.892623 1.533816 2.313967 3.879536 4.277862 0.000000 2.356632 5.231850 4.588542 6.891281 4.653962 2.892231 2.498543 2.314232 1.533551 4.275661 3.881554 1.361790 0.000000 4.454020 2.939581 2.949052 2.388617 1.436849 3.779497 3.780820 4.749263 4.751755 2.518848 2.521979 6.040610 6.041293 0.000000 5.674052 3.278244 3.972376 1.396523 2.466831 4.536353 4.718602 5.707854 5.914039 3.194933 3.571925 6.974149 7.078742 1.423894 0.000000 4.744650 3.936307 3.264018 3.691118 2.469542 4.733212 4.556498 5.388845 5.170009 3.568392 3.201923 6.706210 6.598681 1.407400 2.456122 0.000000 6.860974 4.423811 4.994588 2.492543 3.759607 5.913941 6.064017 6.996558 7.176899 4.516442 4.808235 8.318247 8.411951 2.451540 1.415540 2.829961 0.000000 6.117729 4.941342 4.441932 4.230318 3.762165 6.068259 5.935564 6.743339 6.575241 4.793041 4.535102 8.096935 8.010817 2.444869 2.837809 1.412382 2.455856 0.000000 7.039967 5.129909 5.179404 3.757828 4.252453 6.554956 6.566836 7.433610 7.449448 5.165391 5.188504 8.802496 8.810302 2.815695 2.446372 2.439212 1.412976 1.411678 0.000000 7.256022 4.150693 5.700284 1.465218 4.190839 5.444744 5.897325 6.835886 7.348441 4.346707 5.163096 7.912353 8.190177 3.729431 2.448900 4.903323 2.892004 5.140592 4.304020 0.000000 3.343644 2.829869 4.442168 4.311188 3.161167 1.100809 2.262148 2.244571 3.250441 2.169734 3.262002 2.722535 3.289275 4.472977 4.957769 5.587200 6.355665 6.859671 7.175679 5.360012 0.000000 3.342068 4.449178 2.816056 4.848227 3.160327 2.262996 1.100759 3.250224 2.242882 3.265471 2.165961 3.290140 2.720559 4.475209 5.225030 5.345695 6.579910 6.670384 7.193518 6.083018 2.507993 0.000000 2.143051 2.984218 5.347407 5.800173 3.887886 2.284284 3.419477 1.096019 3.220159 2.799598 4.210755 2.280988 3.296389 5.003862 5.888624 5.591327 7.092861 6.856055 7.506055 6.975169 2.794686 4.269809 0.000000 2.143556 5.335224 3.006428 6.465644 3.888813 3.420939 2.284590 3.220775 1.096091 4.210029 2.806634 3.295664 2.280007 5.009615 6.261626 5.188680 7.426063 6.542532 7.537035 7.897621 4.269976 2.791824 4.158590 0.000000 3.368770 5.140253 6.272022 7.366991 5.556003 3.254724 3.853315 2.338034 3.389130 4.616833 5.273690 1.091054 2.215566 6.934733 7.767379 7.669329 9.121850 9.041400 9.681381 8.479624 3.163628 4.105589 2.738814 4.341467 0.000000 3.369086 6.264955 5.146101 7.720247 5.554946 3.852548 3.253988 3.389372 2.337824 5.271896 4.618251 2.215607 1.091046 6.935932 7.954861 7.479946 9.292571 8.886227 9.695600 8.993082 4.103774 3.160998 4.342393 2.737362 2.730549 0.000000 4.141128 4.249253 3.057425 4.547503 2.679884 4.651478 4.323475 5.042069 4.611841 3.729680 3.075702 6.296191 6.089016 2.159984 3.439828 1.094293 3.924101 2.186201 3.438434 5.855809 5.632280 5.194629 5.289462 4.490275 7.305956 6.944884 0.000000 7.808492 5.054088 5.901465 2.778280 4.648654 6.653752 6.883713 7.816067 8.093730 5.268980 5.698485 9.112416 9.260166 3.449227 2.185660 3.923620 1.093743 3.441402 2.172837 2.584029 6.957742 7.309607 7.880935 8.393904 9.856353 10.128735 5.017808 0.000000 6.614553 5.832548 5.051706 5.323953 4.643635 6.884319 6.671949 7.400127 7.120767 5.675325 5.278157 8.740383 8.595737 3.435208 3.931949 2.176758 3.447958 1.094159 2.181302 6.213423 7.747794 7.442828 7.489588 6.961923 9.711893 9.449443 2.521674 4.344377 0.000000 8.087890 6.118284 6.181292 4.653781 5.347935 7.641756 7.657558 8.499901 8.521020 6.233445 6.263105 9.884683 9.895462 3.911224 3.434691 3.433847 2.169660 2.177158 1.095558 4.956604 8.246085 8.270013 8.530436 8.571526 10.758507 10.778349 4.349055 2.488421 2.514982 0.000000 7.612871 4.178911 6.418903 2.129714 4.658270 5.905680 6.542772 7.157940 7.903638 4.663990 5.812425 8.342135 8.747102 4.056259 2.751884 5.100237 2.882931 5.178129 4.229787 1.106355 5.852147 6.857410 7.130997 8.487827 8.870250 9.620759 6.086985 2.414835 6.208935 4.762564 0.000000 7.968788 5.115461 5.909386 2.132452 4.768166 6.244782 6.479628 7.678635 7.949618 5.176885 5.593543 8.723972 8.871582 4.136486 2.793425 5.165167 2.877459 5.209400 4.231438 1.107140 6.207570 6.584522 7.897527 8.388521 9.345894 9.620550 6.165091 2.350293 6.235800 4.740632 1.812460 0.000000 7.421435 4.333413 6.064643 2.047485 4.578294 5.373533 5.910458 6.815910 7.418486 4.507864 5.429760 7.744303 8.077973 4.432822 3.322087 5.721581 3.962711 6.116671 5.368472 1.099522 5.069234 5.954919 6.983999 8.059586 8.203801 8.825519 6.592669 3.677942 7.203292 6.052165 1.804249 1.804423 0.000000 C15H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:20,18,19,16,17,12,13,14,15,8,9,6,7,10,11,5,2,3,4,1/E:(6,7)(10,11)(12,13)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.1,18.1/rA:33OO1O1ONCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s1s7;s2s5s6;s3s5s7;s8;s9s12;s5;s4s14;s14;s15;s16;s17s18;s4;s6;s7;s8;s9;s12;s13;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7501767 0.2310861 0.2081063 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= 10731 NPrTT= 55737 LenC2= 9615 LenP2D= 31663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.31D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 222 222 222 222 222 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -933.480436882971 -933.164015387823 0.316421495148 -933.638521112423 -0.474505724600 -933.819722560368 -0.181201447944 -933.824071134326 -0.004348573958 -933.828485556025 -0.004414421699 -933.828674056889 -0.000188500864 -933.828710690496 -0.000036633608 -933.828719829727 -0.000009139231 -933.828713255282 0.000006574445 -933.828711756709 0.000001498573 -933.828713842648 -0.000002085939 -933.828713848361 -0.000000005713 -933.828713897604 -0.000000049244 -933.828713903987 -0.000000006382 -933.828713904352 -0.000000000366 -933.828713904417 -0.000000000065 -933.828713904461 -0.000000000044 -933.828713904 18 9.294739487018e+02 -5.280679867458e+03 1.867401835898e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858043. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 3.32D+02 8.10D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.19D+02 1.78D+00. 99 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 5.56D-01 9.44D-02. 99 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 2.86D-04 1.18D-03. 83 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 5.34D-08 1.94D-05. 9 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 3.83D-12 1.88D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 1.38D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 491 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.380 -7.353 169.545 -9.974 -2.993 124.211 335.221 -7.625 356.689 -27.993 -33.863 257.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2731.500S 2018-02-23T23:24:06.000+01:00 -18.80065 -18.77771 -18.76009 -18.75870 -14.06134 -10.02062 -10.01919 -9.97572 -9.97418 -9.97378 -9.95627 -9.95204 -9.93825 -9.93779 -9.92502 -9.92452 -9.91511 -9.91440 -9.91354 -9.90676 -0.98594 -0.97677 -0.96540 -0.96287 -0.88254 -0.78715 -0.75946 -0.72892 -0.69714 -0.69156 -0.68230 -0.64037 -0.61140 -0.59021 -0.56032 -0.54661 -0.53931 -0.51450 -0.51287 -0.49442 -0.47617 -0.46547 -0.43953 -0.43629 -0.42228 -0.41600 -0.41404 -0.40265 -0.39121 -0.38389 -0.37663 -0.37566 -0.36840 -0.36619 -0.36115 -0.34713 -0.34281 -0.33966 -0.33367 -0.32388 -0.31093 -0.30847 -0.29003 -0.28161 -0.25503 -0.24350 -0.23423 -0.22714 -0.22212 -0.21470 -0.19903 -0.07313 -0.05408 -0.04866 -0.03249 -0.02117 0.03404 0.04619 0.07649 0.08600 0.08810 0.09379 0.09621 0.10625 0.11009 0.11911 0.12305 0.12473 0.13154 0.13233 0.14028 0.14455 0.15074 0.16256 0.16460 0.16617 0.17817 0.17874 0.19036 0.19708 0.21018 0.21703 0.22052 0.22700 0.23647 0.24268 0.25165 0.26023 0.26253 0.27323 0.28457 0.29089 0.29262 0.29788 0.30775 0.30791 0.31790 0.32896 0.33317 0.33667 0.34268 0.34766 0.35196 0.35280 0.36272 0.36834 0.37378 0.37643 0.38563 0.39070 0.40162 0.40521 0.40838 0.41236 0.42031 0.42234 0.43483 0.43871 0.44626 0.45077 0.47654 0.49382 0.49689 0.50334 0.51401 0.51929 0.52830 0.54650 0.55235 0.56145 0.58337 0.60425 0.61631 0.62828 0.63231 0.64602 0.65886 0.66574 0.67002 0.70098 0.71962 0.74769 0.76860 0.77671 0.81636 0.82061 0.83849 0.84543 0.86790 0.87861 0.88856 0.90133 0.91098 0.92449 0.92970 0.93690 0.94141 0.96593 0.97367 1.01556 1.02756 1.03103 1.04445 1.04814 1.06780 1.08906 1.10266 1.11182 1.13026 1.14472 1.14903 1.16353 1.20246 1.22464 1.24844 1.27319 1.34341 1.35613 1.39874 1.46940 1.50175 1.52214 1.64731 1.74107 1.75103 1.79147 22.28748 22.36113 22.46142 22.47229 22.51017 22.54018 22.54569 22.58116 22.58665 22.62508 22.65743 22.66655 22.67000 22.68709 22.77247 31.52841 41.49971 41.55561 41.55888 41.56335 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.229164 -0.185435 -0.190624 -0.265725 -0.307903 -0.269201 -0.267252 -0.203083 -0.205139 0.155736 0.124270 -0.216050 -0.214927 0.399005 0.227584 -0.307651 -0.343207 -0.247292 -0.227324 -0.533237 0.289384 0.290634 0.284286 0.282379 0.254620 0.255000 0.254344 0.241003 0.231912 0.226995 0.229976 0.221198 0.244889 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N C C C C C C C C C C C C C C C -0.229164 -0.185435 -0.190624 -0.265725 -0.307903 0.020184 0.023382 0.081203 0.077240 0.155736 0.124270 0.038570 0.040073 0.399005 0.227584 -0.053307 -0.102204 -0.015380 -0.000329 0.162826 0.00000 -1.95033127e-02 1.17743577e+00 6.02139298e-01 2.15380093e+02 -7.35324131e+00 1.69544823e+02 -9.97389965e+00 -2.99297791e+00 1.24210725e+02 -8.7395 -4.8518 -3.8671 -0.0008 -0.0007 0.0004 25.1823 37.4713 66.2838 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1753 37.4566 66.2758 78.6400 92.3463 114.8655 154.3662 167.9901 207.8939 223.5536 237.2700 268.0251 307.7285 312.4045 360.6030 422.7541 458.3039 470.4041 503.2452 516.6367 544.5759 557.9723 584.4015 602.6932 616.0867 644.4843 688.0276 710.8595 734.0836 736.6914 755.4852 775.0325 785.4469 788.4039 816.4803 838.0526 847.7889 880.7577 908.1237 914.4434 932.4695 938.0758 942.7384 965.2024 965.5864 976.2089 988.8349 994.7213 1037.1693 1044.4270 1076.2548 1107.1443 1112.8074 1123.7683 1152.4377 1168.1210 1173.7829 1174.2782 1182.9791 1195.8270 1210.7822 1227.0473 1234.9364 1254.6904 1261.8985 1276.5783 1280.3760 1291.1027 1349.0681 1386.7129 1429.7471 1448.7695 1468.1945 1470.6733 1495.9648 1576.5391 1598.5248 1609.6141 1636.5631 1699.7131 2966.2311 3057.9664 3073.0771 3084.8247 3129.6387 3136.5253 3141.0293 3146.9435 3153.8140 3165.9328 3177.0448 3185.3735 3217.2428 4.7537 5.8844 5.0382 6.2231 3.5754 6.2642 7.7026 3.2562 3.9681 3.8429 1.5804 4.4755 4.0812 5.2078 6.5872 4.3591 3.8618 4.3695 4.6957 5.9501 4.1451 5.4303 6.9753 8.9903 4.9257 3.6218 5.3972 2.0905 5.8000 3.9643 1.3515 5.5588 4.4770 5.1376 6.7237 3.0467 1.4848 3.9077 2.0347 1.8696 1.9925 1.5542 3.7016 3.0689 3.7257 1.3314 8.5976 1.8525 2.9047 2.5086 1.3099 2.0953 1.2649 1.4866 1.4778 4.7274 1.1643 1.3947 2.1536 1.2650 1.2985 1.3168 3.5235 1.7649 1.6069 1.5214 1.4298 1.8246 4.7401 10.3957 1.3838 1.8429 1.0503 1.0970 2.6212 6.1176 7.6267 6.6602 12.6419 12.6194 1.0327 1.1041 1.0856 1.0875 1.0998 1.0862 1.0899 1.0954 1.0900 1.0942 1.1004 1.0881 1.1113 0.0018 0.0049 0.0130 0.0227 0.0180 0.0487 0.1081 0.0541 0.1010 0.1132 0.0524 0.1894 0.2277 0.2995 0.5047 0.4590 0.4779 0.5697 0.7007 0.9357 0.7243 0.9961 1.4036 1.9240 1.1015 0.8863 1.5053 0.6224 1.8415 1.2676 0.4545 1.9673 1.6273 1.8815 2.6409 1.2607 0.6288 1.7860 0.9886 0.9211 1.0208 0.8058 1.9383 1.6845 2.0466 0.7476 4.9531 1.0800 1.8410 1.6123 0.8939 1.5132 0.9229 1.1061 1.1564 3.8005 0.9451 1.1331 1.7757 1.0658 1.1215 1.1681 3.1660 1.6369 1.5076 1.4607 1.3810 1.7920 5.0828 11.7781 1.6666 2.2791 1.3339 1.3979 3.4561 8.9586 11.4822 10.1667 19.9493 21.4802 5.3536 6.0832 6.0406 6.0975 6.3466 6.2960 6.3354 6.3916 6.3879 6.4615 6.5439 6.5051 6.7770 0.1091 3.6713 6.1506 0.3105 4.0784 1.4768 4.0573 0.5547 0.5100 1.5880 0.2871 1.2996 1.3870 9.9267 0.5171 0.9120 10.7312 6.6497 4.5676 6.2981 1.4803 3.1936 12.8854 7.5603 11.6171 8.1820 15.4687 48.8005 9.1448 1.8812 86.2852 2.8627 6.4250 15.5975 15.2077 65.2340 3.7996 3.7691 3.3961 0.0754 0.5337 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