Gaussian 09 GINC-KIMIK2029 CBGUSER 000169780 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.17119999999994 0 1 AuxInfo=1/0/N:10,6,4,2,1,16,15,13,3,14,9,12,11,5,8,7/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36CCCCC3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s7;s5;s6;s7;s8;s9s12;s8;s11;s14s15;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31439.inp" -scrdir="/scratch/" chk=000169780.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000169780 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R37 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 2 3 17 18 4 19 20 5 21 22 6 23 24 7 9 10 25 26 8 11 12 14 13 27 28 29 30 15 31 13 32 33 16 34 16 35 36 1.5299 1.5302 1.097 1.0974 1.5295 1.0967 1.0969 1.5073 1.0951 1.0993 1.5286 1.0967 1.0968 1.3994 1.3908 1.5203 1.0961 1.0963 1.4151 1.4044 1.4046 1.4044 1.3917 1.0867 1.0945 1.0947 1.0946 1.3951 1.0855 1.3951 1.088 1.0862 1.3951 1.088 1.3918 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 2 2 2 3 3 17 1 1 1 4 4 19 1 1 1 5 5 21 2 2 2 6 6 23 3 3 7 4 4 4 10 10 25 5 5 8 7 7 12 5 5 13 6 6 6 28 28 29 7 7 15 8 8 13 9 9 12 8 8 16 11 11 16 14 14 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 9 9 10 25 26 25 26 26 8 11 11 12 14 14 13 27 27 28 29 30 29 30 30 15 31 31 13 32 32 12 33 33 16 34 34 16 35 35 15 36 36 111.2595 109.4614 109.3821 109.96 110.0184 106.6471 111.3148 109.6588 109.4575 109.6301 109.4995 107.1881 111.6872 111.5553 108.7729 112.033 108.7378 103.6664 111.3354 109.6391 109.5118 109.6486 109.4839 107.1269 121.6819 116.9482 121.3699 111.4804 109.8432 109.8851 109.2417 109.0684 107.2205 118.9339 121.7897 119.2764 119.2822 119.2834 121.4343 119.6916 121.2063 119.1019 110.2633 111.0132 110.9975 108.07 108.0799 108.3103 120.6776 122.7005 116.6151 120.6747 120.5363 118.7891 120.0477 120.0173 119.9349 120.673 120.5385 118.7885 120.0452 119.9845 119.9699 120.0443 119.954 120.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 17 17 17 18 18 18 2 2 2 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 1 1 21 21 22 22 2 2 2 23 23 23 24 24 24 3 3 9 9 3 3 7 7 4 4 4 25 25 25 26 26 26 5 5 11 11 5 5 8 8 7 7 14 14 7 7 12 12 5 5 27 27 7 7 31 31 8 8 32 32 8 8 34 34 11 11 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 7 9 7 9 7 9 10 25 26 10 25 26 10 25 26 8 11 8 11 13 27 13 27 28 29 30 28 29 30 28 29 30 12 14 12 14 15 31 15 31 13 32 13 32 16 34 16 34 12 33 12 33 16 35 16 35 9 33 9 33 15 36 15 36 14 36 14 36 178.6239 -59.888 57.4355 56.8905 178.3785 -64.298 -59.6228 61.8653 179.1888 178.5292 -55.2305 58.5088 -60.0278 66.2125 179.9518 57.1467 -176.613 -62.8737 -178.639 59.8493 -57.4203 59.8561 -61.6555 -178.9251 -57.4752 -178.9868 63.7436 89.9817 -89.9909 -35.9967 144.0306 -149.9773 30.05 178.613 -60.1542 57.5703 -59.8809 61.3519 179.0764 57.378 178.6107 -63.6647 179.996 0.0175 -0.0326 179.9889 -179.9781 0.1933 0.0492 -179.7794 179.9274 -60.3362 60.1888 58.345 178.0813 -61.3937 -58.5545 61.1819 -178.2931 0.0059 -179.9888 179.985 -0.0097 179.9986 -0.9776 0.0201 179.0439 0.0037 179.9898 179.9984 -0.0156 -0.0071 -179.9851 179.9982 0.0203 -0.0387 -179.9651 179.7935 -0.1329 -0.0135 179.7757 -179.0948 0.6945 0.0127 179.9391 -179.9736 -0.0472 0.0139 -179.9385 179.9922 0.0399 -0.0035 179.9488 -179.7928 0.1595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8225 LenP2D= 26761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.11D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00369 0.00372 0.00384 0.00453 0.00502 0.01562 0.01904 0.01999 0.02015 0.02074 0.02092 0.02093 0.02096 0.02112 0.02157 0.02165 0.02169 0.02178 0.02190 0.02203 0.03475 0.03476 0.03520 0.03551 0.04188 0.04757 0.04821 0.04828 0.04870 0.05446 0.05542 0.05626 0.08303 0.08439 0.08445 0.08465 0.09363 0.12175 0.12274 0.12282 0.12296 0.12891 0.13999 0.15988 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16087 0.16205 0.20785 0.21889 0.21908 0.21916 0.22001 0.22042 0.22444 0.22905 0.23602 0.24355 0.24914 0.26087 0.28981 0.29472 0.29549 0.29863 0.30700 0.32305 0.33724 0.33977 0.33993 0.34032 0.34042 0.34053 0.34065 0.34094 0.34114 0.34246 0.34281 0.34308 0.34843 0.35040 0.35052 0.35188 0.35255 0.35261 0.35373 0.35828 0.38920 0.41674 0.42504 0.43286 0.43820 0.45744 0.45777 0.45964 0.46441 0.46828 0.48910 RFO step: Lambda=-9.43680266D-08. 1 2 3 0.00156963 0.00000105 0.00000000 0.00000057 0.00000027 0.00000027 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 R37 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 A66 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 2.91897 2.94034 2.09408 2.09475 2.92021 2.09872 2.09890 2.87596 2.09384 2.09202 2.92150 2.09783 2.09803 2.73661 2.64960 2.91755 2.09640 2.09636 2.74395 2.71551 2.70961 2.71169 2.70050 2.07295 2.08933 2.09105 2.09091 2.64009 2.06896 2.63546 2.07230 2.07049 2.63734 2.07281 2.70322 2.07073 2.07040 1.96650 1.91359 1.91431 1.91323 1.89916 1.85359 1.97545 1.90827 1.90903 1.90659 1.90744 1.85306 1.97630 1.89777 1.88916 1.93739 1.90466 1.85399 1.97702 1.90757 1.90941 1.90637 1.90610 1.85328 2.12177 2.08861 2.07244 1.97193 1.90491 1.90500 1.91174 1.91238 1.85414 2.08307 2.14030 2.05980 2.08761 2.08392 2.11166 2.12774 2.07726 2.07818 1.94696 1.93753 1.93662 1.88117 1.88141 1.87733 2.11747 2.08393 2.08176 2.09872 2.07728 2.10717 2.09675 2.08579 2.10065 2.11248 2.06970 2.10100 2.10152 2.09499 2.08667 2.09117 2.10165 2.09037 -3.11020 -0.98060 1.04173 1.03714 -3.11644 -1.09412 -0.99184 1.13776 -3.12310 -3.12922 -0.96707 1.03987 -0.99317 1.16898 -3.10727 1.02701 -3.09402 -1.08709 -3.13683 1.01646 -1.00595 1.01581 -1.11409 -3.13649 -1.00469 -3.13458 1.12619 1.38271 -1.72940 -0.75761 2.41347 -2.79514 0.37594 -3.13192 -1.00052 1.01898 -1.00135 1.13005 -3.13364 1.01854 -3.13325 -1.11375 -3.10505 0.04067 0.00732 -3.13015 3.10352 -0.03709 -0.00941 3.13316 -3.14151 -1.04309 1.04358 1.01412 3.11253 -1.08398 -1.01337 1.08505 -3.11147 -0.00033 -3.13998 3.13733 -0.00232 3.13788 0.00293 0.00036 -3.13460 -0.00489 3.13979 3.13472 -0.00378 0.00139 3.14090 -3.13824 0.00127 0.00428 -3.13988 -3.13829 0.00073 0.00257 -3.13789 3.13753 -0.00293 0.00306 -3.13594 3.14151 0.00250 0.00153 3.14043 -3.13794 0.00096 -0.00354 3.14074 3.13693 -0.00198 0.00004 -0.00006 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00005 0.00002 0.00002 0.00000 0.00000 0.00006 -0.00006 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 0.00001 0.00004 0.00000 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00006 0.00007 0.00000 -0.00001 -0.00001 -0.00006 0.00003 0.00000 -0.00001 -0.00001 -0.00004 -0.00005 0.00002 0.00001 0.00006 -0.00003 0.00000 0.00000 0.00000 0.00010 0.00000 0.00007 -0.00001 0.00001 0.00009 -0.00002 -0.00002 0.00000 0.00001 -0.00014 -0.00001 -0.00001 0.00023 -0.00011 0.00005 -0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00008 0.00026 0.00011 -0.00007 -0.00016 -0.00006 -0.00011 -0.00008 -0.00001 0.00000 -0.00001 0.00002 0.00008 -0.00006 0.00002 0.00005 -0.00005 0.00003 0.00002 -0.00004 -0.00002 0.00007 0.00004 -0.00012 0.00008 -0.00002 0.00002 0.00000 -0.00008 0.00009 -0.00001 -0.00006 0.00003 0.00004 -0.00002 -0.00003 0.00003 -0.00009 0.00019 -0.00011 -0.00001 0.00012 -0.00011 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-0.00011 -0.00009 -0.00004 -0.00003 0.00000 -0.00001 -0.00001 0.00009 -0.00021 0.00017 0.00004 0.00004 -0.00001 -0.00002 -0.00004 -0.00004 0.00007 0.00007 -0.00015 0.00008 -0.00010 -0.00004 0.00015 -0.00009 0.00004 0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00004 0.00015 -0.00010 0.00005 0.00015 -0.00019 0.00004 0.00014 -0.00018 -0.00002 0.00016 -0.00013 -0.00001 -0.00015 0.00015 0.00004 -0.00017 0.00013 0.00069 0.00064 0.00071 0.00057 0.00052 0.00059 0.00066 0.00061 0.00068 0.00040 0.00023 0.00018 0.00034 0.00017 0.00012 0.00052 0.00035 0.00030 0.00102 0.00108 0.00098 0.00105 0.00111 0.00101 0.00094 0.00100 0.00090 -0.00171 -0.00189 -0.00168 -0.00186 -0.00132 -0.00150 0.00052 0.00048 0.00055 0.00045 0.00041 0.00048 0.00055 0.00051 0.00058 -0.00002 0.00007 0.00016 0.00025 0.00013 0.00037 -0.00004 0.00020 0.00058 0.00056 0.00060 0.00060 0.00058 0.00062 0.00056 0.00054 0.00058 -0.00025 -0.00021 -0.00033 -0.00030 0.00012 0.00008 0.00021 0.00017 0.00020 0.00011 0.00017 0.00007 0.00021 0.00016 0.00024 0.00019 -0.00001 -0.00028 -0.00025 -0.00052 -0.00002 0.00015 0.00002 0.00019 -0.00008 0.00020 0.00002 0.00029 -0.00002 0.00010 0.00004 0.00015 -0.00008 -0.00019 -0.00025 -0.00036 2.91913 2.94010 2.09406 2.09476 2.92030 2.09870 2.09888 2.87603 2.09396 2.09205 2.92159 2.09781 2.09801 2.73651 2.64964 2.91764 2.09640 2.09635 2.74404 2.71536 2.70960 2.71158 2.70056 2.07293 2.08937 2.09106 2.09092 2.64019 2.06899 2.63548 2.07231 2.07052 2.63746 2.07280 2.70310 2.07075 2.07042 1.96638 1.91348 1.91423 1.91344 1.89924 1.85361 1.97551 1.90823 1.90894 1.90653 1.90744 1.85318 1.97667 1.89771 1.88933 1.93709 1.90455 1.85390 1.97698 1.90755 1.90941 1.90636 1.90609 1.85338 2.12156 2.08878 2.07248 1.97197 1.90489 1.90499 1.91170 1.91234 1.85422 2.08314 2.14015 2.05988 2.08750 2.08388 2.11181 2.12765 2.07730 2.07823 1.94696 1.93753 1.93663 1.88116 1.88138 1.87736 2.11743 2.08408 2.08166 2.09877 2.07743 2.10698 2.09678 2.08593 2.10047 2.11246 2.06985 2.10087 2.10152 2.09484 2.08682 2.09120 2.10148 2.09050 -3.10951 -0.97995 1.04244 1.03771 -3.11592 -1.09353 -0.99118 1.13838 -3.12242 -3.12881 -0.96684 1.04005 -0.99282 1.16915 -3.10715 1.02754 -3.09367 -1.08679 -3.13581 1.01754 -1.00497 1.01686 -1.11297 -3.13548 -1.00375 -3.13358 1.12710 1.38099 -1.73129 -0.75929 2.41162 -2.79647 0.37443 -3.13140 -1.00004 1.01953 -1.00090 1.13046 -3.13315 1.01909 -3.13274 -1.11316 -3.10507 0.04074 0.00748 -3.12990 3.10366 -0.03671 -0.00945 3.13336 -3.14093 -1.04253 1.04418 1.01471 3.11311 -1.08336 -1.01281 1.08559 -3.11088 -0.00057 -3.14019 3.13700 -0.00261 3.13800 0.00301 0.00056 -3.13443 -0.00469 3.13990 3.13489 -0.00370 0.00159 3.14105 -3.13799 0.00146 0.00428 -3.14016 -3.13854 0.00021 0.00255 -3.13774 3.13755 -0.00274 0.00298 -3.13575 3.14152 0.00279 0.00152 3.14053 -3.13790 0.00111 -0.00362 3.14054 3.13668 -0.00235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000015 0.005987 0.001569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.626575e-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 R37 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 2 3 17 18 4 19 20 5 21 22 6 23 24 7 9 10 25 26 8 11 12 14 13 27 28 29 30 15 31 13 32 33 16 34 16 35 36 1.5447 1.556 1.1081 1.1085 1.5453 1.1106 1.1107 1.5219 1.108 1.1071 1.546 1.1101 1.1102 1.4482 1.4021 1.5439 1.1094 1.1093 1.452 1.437 1.4339 1.435 1.429 1.097 1.1056 1.1065 1.1065 1.3971 1.0948 1.3946 1.0966 1.0957 1.3956 1.0969 1.4305 1.0958 1.0956 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 3 3 17 1 1 1 4 4 19 1 1 1 5 5 21 2 2 2 6 6 23 3 3 7 4 4 4 10 10 25 5 5 8 7 7 12 5 5 13 6 6 6 28 28 29 7 7 15 8 8 13 9 9 12 8 8 16 11 11 16 14 14 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 9 9 10 25 26 25 26 26 8 11 11 12 14 14 13 27 27 28 29 30 29 30 30 15 31 31 13 32 32 12 33 33 16 34 34 16 35 35 15 36 36 112.6719 109.6405 109.682 109.6199 108.8138 106.2031 113.1847 109.3356 109.3796 109.2393 109.2883 106.1727 113.2337 108.7341 108.2408 111.0042 109.1289 106.2258 113.2747 109.2959 109.4012 109.227 109.2114 106.1852 121.5684 119.6685 118.742 112.9831 109.1432 109.1486 109.5349 109.5713 106.2346 119.3512 122.6304 118.018 119.611 119.3996 120.9892 121.9108 119.018 119.0712 111.5528 111.0125 110.9602 107.783 107.7967 107.5628 121.3223 119.4006 119.276 120.248 119.0197 120.7321 120.1347 119.5069 120.3582 121.0364 118.5849 120.3786 120.4084 120.0341 119.5574 119.815 120.4155 119.7694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 17 17 17 18 18 18 2 2 2 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 1 1 21 21 22 22 2 2 2 23 23 23 24 24 24 3 3 9 9 3 3 7 7 4 4 4 25 25 25 26 26 26 5 5 11 11 5 5 8 8 7 7 14 14 7 7 12 12 5 5 27 27 7 7 31 31 8 8 32 32 8 8 34 34 11 11 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 7 9 7 9 7 9 10 25 26 10 25 26 10 25 26 8 11 8 11 13 27 13 27 28 29 30 28 29 30 28 29 30 12 14 12 14 15 31 15 31 13 32 13 32 16 34 16 34 12 33 12 33 16 35 16 35 9 33 9 33 15 36 15 36 14 36 14 -178.2014 -56.1842 59.6865 59.4237 -178.5591 -62.6884 -56.8283 65.1889 -178.9404 -179.2909 -55.4088 59.58 -56.9044 66.9778 -178.0335 58.8436 -177.2743 -62.2855 -179.7274 58.2386 -57.6369 58.2016 -63.8324 -179.7079 -57.5643 -179.5983 64.5262 79.2232 -99.0872 -43.4079 138.2817 -160.15 21.5396 -179.4458 -57.3257 58.3834 -57.3734 64.7468 -179.5442 58.3578 -179.522 -63.8129 -177.9062 2.3299 0.4194 -179.3444 177.8188 -2.125 -0.5394 179.5168 -179.9952 -59.7647 59.7926 58.1045 178.335 -62.1077 -58.0616 62.1689 -178.2738 -0.0187 -179.9075 179.756 -0.1328 179.7872 0.1677 0.0204 -179.5991 -0.2805 179.8967 179.6065 -0.2164 0.0796 179.96 -179.8076 0.0728 0.2454 -179.9017 -179.8108 0.042 0.1475 -179.7876 179.7674 -0.1676 0.1752 -179.6764 179.995 0.1435 0.0879 179.9332 -179.7905 0.0549 -0.2027 179.951 179.7327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 192.17119999999994 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3.963271 2.581878 5.162366 1.545994 6.491228 0.000000 3.358738 4.746258 2.592466 5.822065 1.448153 7.197779 0.000000 4.641692 6.105255 3.912143 7.095447 2.503388 8.529027 1.452036 0.000000 3.476488 4.817281 2.528733 5.956302 1.402107 7.300538 2.452716 2.834359 0.000000 5.155779 3.960432 6.505811 2.576366 7.725554 1.543900 8.353299 9.612069 8.491412 0.000000 3.516973 4.652558 3.021402 5.639544 2.531060 6.908522 1.436985 2.476620 3.787490 8.033089 0.000000 5.185369 6.685145 4.391247 7.682495 2.870394 9.138570 2.494367 1.433863 2.447088 10.216400 3.790298 0.000000 4.715669 6.145698 3.859918 7.190916 2.475145 8.599169 2.854451 2.452677 1.429044 9.715805 4.290319 1.394627 0.000000 5.689626 7.098524 5.084847 7.991466 3.811542 9.409330 2.492634 1.434964 4.269245 10.421506 2.831541 2.496767 3.767703 0.000000 4.803625 5.887346 4.418368 6.727159 3.806660 7.966937 2.470635 2.846722 4.922839 8.985026 1.397078 4.280574 5.124482 2.445254 0.000000 5.762564 7.014896 5.292141 7.840336 4.316009 9.171055 2.868158 2.464132 5.122179 10.149459 2.453819 3.774772 4.916735 1.395619 1.430483 0.000000 1.108140 2.182792 2.192465 2.824350 2.800707 4.262390 3.093015 4.336910 3.888872 5.291941 2.944213 5.106461 4.926196 5.168302 4.066984 5.067050 0.000000 1.108493 2.183591 2.182253 2.804882 2.803126 4.252628 3.730546 4.794943 3.299970 5.268721 4.188068 5.080680 4.457261 5.932126 5.434971 6.203593 1.772644 0.000000 2.180678 1.110593 2.792060 2.180008 4.220530 2.812169 5.265424 6.594108 4.866686 4.247507 5.368277 6.998999 6.264511 7.713523 6.681650 7.757499 3.097523 2.548350 0.000000 2.181321 1.110691 2.820557 2.180717 4.232676 2.807988 4.844311 6.276222 5.296755 4.250843 4.474163 7.025782 6.616655 7.147594 5.629851 6.885993 2.531377 3.098751 1.776009 0.000000 2.180858 2.778586 1.108013 4.237248 2.180065 5.252269 2.811622 4.217894 3.356124 6.667317 2.793483 4.926280 4.588272 5.205739 4.126910 5.178089 2.559329 3.090519 3.066975 2.561136 0.000000 2.173688 2.803345 1.107051 4.231726 2.155439 5.266176 3.468196 4.646264 2.618643 6.660670 4.061122 4.855068 4.040184 5.923449 5.453654 6.259255 3.092303 2.507536 2.557417 3.158455 1.771652 0.000000 2.810603 2.180394 4.249213 1.110124 5.270733 2.180099 6.050637 7.204160 5.853507 2.799038 6.090043 7.617108 7.025035 8.176423 7.203752 8.182507 3.156786 2.579340 2.533388 3.096387 4.767681 4.403965 0.000000 2.807589 2.181836 4.266758 1.110230 5.277080 2.179975 5.683642 6.909047 6.211891 2.806568 5.315022 7.636202 7.335937 7.639152 6.236397 7.356294 2.597410 3.118722 3.096909 2.540517 4.459724 4.778215 1.775411 0.000000 4.247296 2.803494 5.264779 2.178449 6.658645 1.109368 7.544713 8.881052 7.330042 2.181684 7.402434 9.367457 8.682002 9.876676 8.563633 9.744856 4.791344 4.450025 2.576407 3.120296 5.401391 5.133341 2.537135 3.093714 0.000000 4.250023 2.811855 5.286625 2.178505 6.669747 1.109347 7.259060 8.647805 7.624751 2.182139 6.784726 9.387176 8.940021 9.440585 7.772191 9.066151 4.445720 4.785211 3.141009 2.580921 5.141291 5.466404 3.093796 2.530661 1.774674 0.000000 3.587797 4.718066 2.712275 5.853037 2.159027 7.096322 3.447943 3.931189 1.096959 8.299038 4.682955 3.431341 2.183774 5.366109 5.906189 6.196665 4.260825 3.260551 4.528848 5.309396 3.629163 2.357077 5.652443 6.292262 6.969506 7.503498 0.000000 6.096083 4.780225 7.359201 3.540019 8.653290 2.204581 9.306953 10.603923 9.426775 1.105626 8.941931 11.221212 10.691847 11.414593 9.889733 11.101764 6.279031 6.261277 4.937057 4.937850 7.438709 7.442455 3.816826 3.822130 2.530119 2.530402 9.186769 0.000000 5.315735 4.286666 6.733886 2.843527 7.854398 2.198455 8.301522 9.520029 8.715087 1.106537 7.851613 10.226247 9.867086 10.198313 8.665853 9.823511 5.218388 5.483970 4.815350 4.480706 6.850110 7.058693 3.158955 2.621034 3.108490 2.549127 8.654815 1.787213 0.000000 5.312755 4.280184 6.715644 2.842909 7.844052 2.197737 8.553158 9.732994 8.456049 1.106464 8.393554 10.207379 9.631775 10.605096 9.385728 10.456269 5.516959 5.191667 4.464285 4.812492 7.047495 6.801347 2.612331 3.170867 2.547369 3.108272 8.192447 1.787309 1.785380 0.000000 3.007180 3.865745 2.657358 4.881558 2.768115 6.030990 2.192782 3.472109 4.157661 7.205679 1.094845 4.680273 4.947336 3.926252 2.155573 3.442032 2.463125 3.893707 4.625977 3.518257 2.169444 3.706422 5.480755 4.582231 6.536163 5.810018 4.873878 8.058021 7.047816 7.660182 0.000000 6.243368 7.756878 5.487774 8.704888 3.966998 10.181225 3.483457 2.187258 3.447891 11.215052 4.661617 1.096615 2.170401 2.718238 4.908973 4.109327 6.113285 6.084551 8.077768 8.106316 6.005755 5.929974 8.597384 8.618239 10.425074 10.445992 4.343349 12.236939 11.192709 11.172469 5.627527 0.000000 5.534807 6.909832 4.715846 7.915831 3.455273 9.300074 3.949913 3.450022 2.187460 10.386697 5.385951 2.165642 1.095658 4.659046 6.195572 5.894367 5.843115 5.132695 6.910172 7.463287 5.504083 4.704501 7.639164 8.138043 9.298840 9.717155 2.501701 11.355008 10.599684 10.214508 6.025705 2.508779 0.000000 6.662889 8.111477 6.049806 8.975695 4.684010 10.422253 3.479606 2.183679 4.896520 11.400433 3.928398 2.711125 4.100046 1.096882 3.445099 2.167768 6.163795 6.803700 8.697010 8.210215 6.232949 6.821811 9.091415 8.620789 10.879896 10.493265 5.973612 12.412829 11.167791 11.533452 5.023127 2.469855 4.807101 0.000000 5.298515 6.171831 5.053506 6.910154 4.692878 8.023960 3.462037 3.942474 5.902218 8.985629 2.164497 5.376326 6.196404 3.432934 1.095785 2.189409 4.479521 6.039487 7.038455 5.758810 4.596428 6.106217 7.506841 6.319233 8.700383 7.703755 6.837031 9.833144 8.579421 9.489063 2.480943 5.986172 7.274699 4.345203 0.000000 6.772881 7.978227 6.359515 8.731508 5.411607 10.032128 3.963697 3.458997 6.191933 10.949338 3.440786 4.661547 5.891626 2.167101 2.191564 1.095609 6.009352 7.223627 8.765396 7.797053 6.190138 7.338991 9.099553 8.165599 10.662780 9.881234 7.273596 11.890984 10.545825 11.285204 4.337642 4.810829 6.818957 2.504995 2.515012 0.000000 0.9736531 0.2081928 0.1809738 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= 196 196 196 196 196 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8185 LenP2D= 26559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.25D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -620.493144511959 -620.621257763896 -0.128113251937 -620.833625599512 -0.212367835615 -620.832946381327 0.000679218185 -620.835417161251 -0.002470779924 -620.836169694370 -0.000752533119 -620.836182071653 -0.000012377283 -620.836185270295 -0.000003198643 -620.836348722465 -0.000163452170 -620.836349064632 -0.000000342166 -620.836349024838 0.000000039794 -620.836349104998 -0.000000080160 -620.836349108934 -0.000000003935 -620.836349109098 -0.000000000165 -620.836349109203 -0.000000000105 -620.836349109222 -0.000000000019 -620.836349109 16 6.184599201093e+02 -3.444061290452e+03 1.202822335385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.35039607e-01 -4.57398958e-03 3.11347585e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004386748 -0.003355561 0.006932346 -0.002643856 -0.000746366 -0.010007766 -0.003426394 0.006590707 0.002931762 0.001714574 0.000282507 0.010785965 0.028320187 0.020003817 0.016005409 -0.000273230 -0.000338500 -0.005843720 0.004628114 -0.004378118 0.002100947 -0.010805617 0.002196683 -0.004994153 0.008691295 -0.002188791 0.003145635 0.006836487 -0.001087301 0.000846261 0.000070887 -0.027557620 0.001996195 -0.004431667 0.022504784 -0.004525294 -0.022521941 0.004545681 -0.011135990 -0.013033699 -0.018988476 -0.003143564 0.021595501 -0.003498006 0.009256823 -0.023528958 0.006174355 -0.010329789 -0.002270508 -0.005475252 -0.004260574 -0.001524695 0.005300729 -0.003822714 0.002081643 0.006075378 0.005018037 0.000205721 -0.005631855 0.005673629 0.001262331 -0.008663956 0.001185661 0.002481432 0.005938637 0.000849768 0.000346999 0.005580475 -0.005612530 -0.002013210 -0.005940856 -0.004847309 0.001050817 0.006034363 0.005402856 -0.001601907 -0.004902965 0.006210488 0.005760847 0.002498689 0.002978260 0.008121679 -0.001686442 0.000445723 -0.001210312 -0.005637327 -0.004566405 0.001077733 0.004847384 -0.005497472 0.006213183 0.003539339 0.002595883 -0.005827627 -0.001307607 -0.002091082 -0.002387644 0.006104373 -0.001534805 -0.004603843 0.003702561 -0.002339029 0.001944966 -0.005978267 0.001554597 -0.004686035 -0.004557196 -0.001364049 0.028320187 0.008085338 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -620.849762438874 -620.849792352621 -0.000029913747 -620.849791843274 0.000000509347 -620.849792538932 -0.000000695658 -620.849792561968 -0.000000023036 -620.849792565251 -0.000000003283 -620.849792565785 -0.000000000534 -620.849792565800 -0.000000000015 -620.849792565809 -0.000000000010 -620.849792566 9 6.173817923469e+02 -3.411872245759e+03 1.187354519183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 -9.912611 -9.912390 -9.910904 -9.904423 -9.904116 -9.903244 -9.902607 -9.902527 -9.900659 -9.899240 -9.895424 -9.889165 -9.887173 -9.886935 -9.885021 -9.878054 -0.791230 -0.744797 -0.727358 -0.709289 -0.681978 -0.666832 -0.654899 -0.624867 -0.576833 -0.556857 -0.549573 -0.526500 -0.511667 -0.507912 -0.457836 -0.450519 -0.438427 -0.422254 -0.401629 -0.390932 -0.383561 -0.376489 -0.372769 -0.366670 -0.353611 -0.349688 -0.342575 -0.341058 -0.330372 -0.322684 -0.306580 -0.301847 -0.290421 -0.290317 -0.283298 -0.280077 -0.278476 -0.272112 -0.265942 -0.243753 -0.218167 -0.188064 -0.066485 -0.038058 -0.004827 0.050195 0.078552 0.088563 0.097746 0.108966 0.112232 0.114371 0.125956 0.132111 0.132419 0.137705 0.140317 0.143934 0.150713 0.153539 0.160915 0.162845 0.167455 0.175624 0.181234 0.186187 0.189608 0.194210 0.204619 0.209087 0.221681 0.225081 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22.731744 22.771336 22.801628 15.953647 15.953226 15.954694 15.955406 15.955474 15.954584 15.955383 15.954252 15.954365 15.954581 15.956644 15.957941 15.958115 15.958974 15.958253 15.957730 1.470029 1.484142 1.374160 1.443349 1.471073 1.638483 1.546316 1.494089 1.466842 1.460455 1.494665 1.399113 1.163534 1.323094 1.241762 1.305233 1.168468 0.864546 1.057381 1.253932 1.124036 1.030421 1.165642 1.391829 1.269658 1.077220 1.197404 1.110044 1.061111 1.328251 1.149811 1.212978 1.360428 1.277027 1.178578 1.153507 1.142628 1.016213 1.442441 1.184203 1.169881 1.233650 1.385583 1.422906 1.436299 1.561065 1.035623 0.981488 1.028590 1.197887 1.126539 1.143020 1.202704 1.167063 1.352582 1.310799 1.124107 1.029368 1.103827 1.126908 1.100708 1.195856 1.270224 1.300387 0.922687 1.106634 1.003813 1.104271 1.326105 1.317462 1.237635 1.240554 1.145085 1.274625 1.383519 1.346642 1.305880 1.229168 1.336833 1.324156 1.247273 1.420892 1.380346 1.491323 1.276580 1.397615 1.436790 1.487213 1.719572 1.873408 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25 26 27 28 29 30 31 32 33 34 35 36 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.407489 -0.370549 -0.615089 -0.367020 0.421956 -0.369510 0.182110 0.413156 -0.455563 -0.702979 -0.399163 -0.477151 -0.252565 -0.455477 -0.282317 -0.246290 0.222758 0.221751 0.198831 0.195996 0.224939 0.220138 0.197271 0.195499 0.201529 0.200627 0.245725 0.217461 0.212052 0.212159 0.243988 0.240706 0.228646 0.240574 0.231135 0.232154 0.00000 -9.90324 -9.90261 -9.90253 -9.90066 -9.89924 -9.89542 -9.88916 -9.88717 -9.88694 -9.88502 -9.87805 -0.79123 -0.74480 -0.72736 -0.70929 -0.68198 -0.66683 -0.65490 -0.62487 -0.57683 -0.55686 -0.54957 -0.52650 -0.51167 -0.50791 -0.45784 -0.45052 -0.43843 -0.42225 -0.40163 -0.39093 -0.38356 -0.37649 -0.37277 -0.36667 -0.35361 -0.34969 -0.34257 -0.34106 -0.33037 -0.32268 -0.30658 -0.30185 -0.29042 -0.29032 -0.28330 -0.28008 -0.27848 -0.27211 -0.26594 -0.24375 -0.21817 -0.18806 -0.06649 -0.03806 -0.00483 0.05020 0.07855 0.08856 0.09775 0.10897 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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 -9.91261 -9.91239 -9.91090 -9.90442 -9.90412 -9.90324 -9.90261 -9.90253 -9.90066 -9.89924 -9.89542 -9.88916 -9.88717 -9.88694 -9.88502 -9.87805 -0.79123 -0.74480 -0.72736 -0.70929 -0.68198 -0.66683 -0.65490 -0.62487 -0.57683 -0.55686 -0.54957 -0.52650 -0.51167 -0.50791 -0.45784 -0.45052 -0.43843 -0.42225 -0.40163 -0.39093 -0.38356 -0.37649 -0.37277 -0.36667 -0.35361 -0.34969 -0.34257 -0.34106 -0.33037 -0.32268 -0.30658 -0.30185 -0.29042 -0.29032 -0.28330 -0.28008 -0.27848 -0.27211 -0.26594 -0.24375 -0.21817 -0.18806 -0.06649 -0.03806 -0.00483 0.05020 0.07855 0.08856 0.09775 0.10897 0.11223 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1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.17432 0.81419 0.72443 0.62710 0.85479 0.91842 0.87502 0.06101 0.21604 0.12881 1.17431 0.81422 0.72388 0.61813 0.86224 0.91093 0.87891 0.05367 0.18087 0.13533 1.17425 0.81414 0.71878 0.70259 0.86098 0.92964 0.88526 0.08544 0.26722 0.15835 1.17432 0.81423 0.72477 0.61364 0.86105 0.91197 0.87663 0.04935 0.19348 0.13732 1.17441 0.81384 0.75531 0.40388 0.88086 0.91807 0.77499 -0.12945 -0.16083 0.14136 1.17431 0.81428 0.72465 0.60640 0.85681 0.91312 0.87873 0.06575 0.18907 0.13240 1.17435 0.81374 0.75010 0.50295 0.88981 0.91768 0.79728 -0.13409 -0.03991 0.15261 1.17436 0.81380 0.75491 0.44685 0.89117 0.92421 0.78948 -0.23363 -0.08068 0.12517 1.17439 0.81403 0.75110 0.55980 0.89544 0.92894 0.78986 0.17088 0.13415 0.24234 1.17426 0.81436 0.72498 0.68423 0.89506 0.91381 0.88998 0.18913 0.22880 0.18129 1.17437 0.81397 0.75160 0.55446 0.91431 0.91446 0.78726 0.19022 0.04250 0.24468 1.17437 0.81400 0.75104 0.57063 0.91077 0.91370 0.79123 0.20040 0.09391 0.24205 1.17440 0.81413 0.75353 0.52433 0.88973 0.93935 0.77910 0.03203 0.12892 0.20937 1.17438 0.81399 0.75223 0.56005 0.90509 0.92115 0.78517 0.18158 0.10282 0.24153 1.17440 0.81411 0.75296 0.53584 0.88700 0.93858 0.78062 0.02288 0.15146 0.21231 1.17441 0.81415 0.75365 0.53436 0.89273 0.93323 0.78061 0.07844 0.07253 0.21066 0.51461 0.26576 0.51353 0.27458 0.51353 0.29778 0.51357 0.29954 0.51361 0.27610 0.51445 0.26909 0.51341 0.29664 0.51336 0.29660 0.51414 0.29118 0.51418 0.29080 0.51699 0.24836 0.51138 0.27318 0.51088 0.27886 0.51092 0.27883 0.51818 0.24286 0.51597 0.24661 0.51649 0.25959 0.51610 0.24776 0.51645 0.25852 0.51624 0.25668 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 34 35 36 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.394138 -0.352492 -0.596643 -0.356760 0.427572 -0.355527 0.175509 0.394368 -0.460915 -0.695905 -0.387836 -0.462117 -0.244882 -0.438003 -0.270157 -0.244761 0.219627 0.211895 0.188696 0.186894 0.210290 0.216461 0.189952 0.190032 0.194686 0.195016 0.234654 0.215439 0.210256 0.210245 0.238964 0.237417 0.223913 0.236143 0.225025 0.227082 0.00000 2.28384259e-01 -4.65375958e-03 1.58327507e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5805 -0.0118 0.0402 0.5820 -92.4300 -89.1705 -101.4748 1.0041 5.2252 -0.9770 1.9284 5.1879 -7.1164 1.0041 5.2252 -0.9770 -104.8525 0.7417 3.6796 -35.2621 1.0214 -19.6345 -14.1995 0.6029 0.6959 0.7864 -6624.6114 -1202.2208 -366.5591 105.7449 148.3139 93.3572 -34.4948 1.0014 -30.2203 -1285.7703 -1215.6712 -297.6103 -18.8687 23.0380 25.1601 0 -620.8497926 6.469E-9 2.994E-5 1.4337541,3.8570795,-5.2908335,0.7464934,3.8848385,-0.7263395 C01 [X(C16H20)] 0.2283843 -0.0046538 0.0158328 @ -0.000104920 0.000000040 0.000052742 0.000032209 -0.000004693 0.000036403 0.000093221 -0.000006061 -0.000088840 -0.000006509 -0.000003116 -0.000027474 -0.000036405 -0.000016869 0.000012100 -0.000000913 -0.000002882 0.000028827 0.000079770 -0.000035605 0.000027420 -0.000107053 -0.000022744 -0.000042800 -0.000008441 0.000019319 0.000025338 0.000009879 0.000001670 -0.000015791 0.000007640 0.000085154 0.000000694 0.000017301 -0.000012817 0.000019695 0.000011661 0.000003638 -0.000018050 0.000024596 0.000070759 -0.000006982 -0.000073423 -0.000020210 -0.000050607 0.000066358 -0.000048192 0.000038019 0.000011574 -0.000007786 -0.000006509 0.000011805 0.000000298 -0.000005756 -0.000002930 0.000004629 -0.000005626 -0.000004732 -0.000003922 -0.000006797 -0.000013170 -0.000030554 0.000017555 -0.000018320 0.000007200 0.000014752 0.000004090 0.000007583 0.000007751 -0.000002406 0.000002580 0.000002722 -0.000000938 0.000006585 0.000000311 0.000001357 -0.000004489 -0.000002572 0.000006779 -0.000006614 -0.000003009 0.000011220 -0.000002734 0.000007048 -0.000003857 -0.000000913 -0.000004210 0.000004194 0.000010348 0.000002718 0.000019630 -0.000011159 0.000002701 -0.000003840 0.000019408 0.000000002 -0.000025804 0.000001708 0.000005677 -0.000003009 -0.000010575 -0.000004356 0.000018477 0.000002031 0.000007764 -0.000015092 0.000008986 -0.000020857 192.17119999999994 AuxInfo=1/0/N:10,6,4,2,1,16,15,13,3,14,9,12,11,5,8,7/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36CCCCC3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s7;s5;s6;s7;s8;s9s12;s8;s11;s14s15;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000169780 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H20)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:10,6,4,2,1,16,15,13,3,14,9,12,11,5,8,7/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36CCCCC3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s7;s5;s6;s7;s8;s9s12;s8;s11;s14s15;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4589.inp" -scrdir="/scratch/" chk=000169780-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 000169780 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000177 0.000045 0.100612 0.028803 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.190578e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 986.2861455824 200 464 200 58 58 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 36 36 36 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 0 0 0 192.17119999999994 AuxInfo=1/0/N:10,6,4,2,1,16,15,13,3,14,9,12,11,5,8,7/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36CCCCC3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s7;s5;s6;s7;s8;s9s12;s8;s11;s14s15;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.544652 0.000000 1.555961 2.580654 0.000000 2.579422 1.545311 3.966602 0.000000 2.570104 3.942746 1.521890 5.149273 0.000000 3.963271 2.581878 5.162366 1.545994 6.491228 0.000000 3.358737 4.746259 2.592466 5.822065 1.448153 7.197779 0.000000 4.641692 6.105256 3.912143 7.095448 2.503388 8.529027 1.452036 0.000000 3.476488 4.817281 2.528733 5.956302 1.402106 7.300538 2.452715 2.834359 0.000000 5.155779 3.960432 6.505811 2.576366 7.725555 1.543900 8.353299 9.612069 8.491412 0.000000 3.516972 4.652558 3.021402 5.639544 2.531061 6.908522 1.436985 2.476620 3.787490 8.033089 0.000000 5.185369 6.685145 4.391247 7.682495 2.870394 9.138570 2.494366 1.433863 2.447088 10.216400 3.790298 0.000000 4.715670 6.145699 3.859919 7.190917 2.475145 8.599170 2.854451 2.452677 1.429044 9.715805 4.290319 1.394627 0.000000 5.689625 7.098524 5.084847 7.991465 3.811542 9.409329 2.492633 1.434964 4.269245 10.421506 2.831540 2.496768 3.767703 0.000000 4.803624 5.887346 4.418368 6.727159 3.806661 7.966937 2.470635 2.846721 4.922838 8.985026 1.397077 4.280573 5.124482 2.445253 0.000000 5.762564 7.014897 5.292141 7.840336 4.316009 9.171055 2.868159 2.464132 5.122178 10.149459 2.453819 3.774772 4.916735 1.395618 1.430483 0.000000 1.108140 2.182792 2.192465 2.824350 2.800707 4.262390 3.093015 4.336911 3.888872 5.291940 2.944213 5.106461 4.926196 5.168302 4.066984 5.067050 0.000000 1.108493 2.183591 2.182253 2.804881 2.803126 4.252627 3.730546 4.794943 3.299970 5.268721 4.188068 5.080681 4.457262 5.932126 5.434971 6.203593 1.772643 0.000000 2.180679 1.110593 2.792060 2.180009 4.220530 2.812169 5.265424 6.594108 4.866686 4.247507 5.368277 6.998999 6.264511 7.713523 6.681650 7.757499 3.097523 2.548349 0.000000 2.181322 1.110691 2.820557 2.180717 4.232677 2.807987 4.844312 6.276222 5.296755 4.250843 4.474163 7.025783 6.616655 7.147593 5.629851 6.885993 2.531377 3.098751 1.776009 0.000000 2.180858 2.778586 1.108013 4.237248 2.180066 5.252268 2.811622 4.217894 3.356124 6.667317 2.793483 4.926280 4.588272 5.205738 4.126910 5.178090 2.559329 3.090519 3.066975 2.561136 0.000000 2.173688 2.803345 1.107050 4.231726 2.155438 5.266176 3.468195 4.646263 2.618643 6.660671 4.061122 4.855068 4.040184 5.923448 5.453653 6.259255 3.092303 2.507536 2.557417 3.158456 1.771652 0.000000 2.810603 2.180394 4.249214 1.110124 5.270733 2.180100 6.050637 7.204160 5.853507 2.799038 6.090043 7.617108 7.025036 8.176423 7.203752 8.182507 3.156786 2.579340 2.533389 3.096387 4.767680 4.403965 0.000000 2.807589 2.181836 4.266759 1.110230 5.277081 2.179975 5.683643 6.909047 6.211892 2.806567 5.315022 7.636202 7.335938 7.639152 6.236397 7.356295 2.597410 3.118722 3.096909 2.540516 4.459723 4.778215 1.775411 0.000000 4.247296 2.803494 5.264779 2.178449 6.658645 1.109367 7.544713 8.881052 7.330042 2.181684 7.402434 9.367457 8.682002 9.876675 8.563633 9.744856 4.791344 4.450025 2.576408 3.120296 5.401391 5.133341 2.537135 3.093713 0.000000 4.250024 2.811854 5.286626 2.178506 6.669748 1.109347 7.259060 8.647806 7.624751 2.182139 6.784726 9.387176 8.940021 9.440585 7.772191 9.066152 4.445720 4.785211 3.141010 2.580921 5.141291 5.466404 3.093797 2.530660 1.774674 0.000000 3.587798 4.718067 2.712275 5.853037 2.159026 7.096322 3.447943 3.931189 1.096959 8.299039 4.682955 3.431341 2.183774 5.366109 5.906188 6.196665 4.260825 3.260551 4.528848 5.309396 3.629163 2.357076 5.652444 6.292263 6.969506 7.503499 0.000000 6.096083 4.780224 7.359201 3.540019 8.653290 2.204581 9.306953 10.603923 9.426775 1.105627 8.941931 11.221212 10.691848 11.414593 9.889733 11.101764 6.279031 6.261276 4.937057 4.937850 7.438708 7.442455 3.816826 3.822129 2.530119 2.530402 9.186769 0.000000 5.315735 4.286666 6.733887 2.843527 7.854399 2.198456 8.301522 9.520029 8.715087 1.106537 7.851613 10.226247 9.867087 10.198313 8.665853 9.823511 5.218388 5.483969 4.815350 4.480706 6.850110 7.058694 3.158954 2.621034 3.108490 2.549127 8.654815 1.787213 0.000000 5.312755 4.280184 6.715645 2.842908 7.844052 2.197738 8.553158 9.732995 8.456050 1.106464 8.393553 10.207380 9.631776 10.605095 9.385728 10.456269 5.516959 5.191667 4.464286 4.812492 7.047494 6.801348 2.612331 3.170867 2.547369 3.108272 8.192448 1.787309 1.785379 0.000000 3.007179 3.865745 2.657358 4.881558 2.768116 6.030990 2.192783 3.472109 4.157661 7.205679 1.094845 4.680273 4.947336 3.926252 2.155574 3.442032 2.463125 3.893707 4.625977 3.518257 2.169444 3.706421 5.480754 4.582231 6.536162 5.810018 4.873878 8.058021 7.047816 7.660181 0.000000 6.243367 7.756878 5.487773 8.704887 3.966997 10.181224 3.483456 2.187257 3.447890 11.215052 4.661616 1.096615 2.170401 2.718238 4.908972 4.109326 6.113284 6.084550 8.077767 8.106316 6.005755 5.929973 8.597384 8.618239 10.425073 10.445991 4.343348 12.236938 11.192709 11.172469 5.627527 0.000000 5.534807 6.909832 4.715846 7.915831 3.455273 9.300074 3.949913 3.450022 2.187460 10.386697 5.385952 2.165642 1.095658 4.659047 6.195572 5.894367 5.843115 5.132695 6.910172 7.463287 5.504083 4.704500 7.639163 8.138044 9.298840 9.717155 2.501700 11.355007 10.599684 10.214508 6.025706 2.508779 0.000000 6.662888 8.111477 6.049806 8.975695 4.684010 10.422253 3.479605 2.183678 4.896519 11.400433 3.928398 2.711124 4.100045 1.096882 3.445098 2.167767 6.163795 6.803700 8.697010 8.210215 6.232949 6.821811 9.091415 8.620789 10.879896 10.493265 5.973611 12.412829 11.167791 11.533452 5.023127 2.469854 4.807101 0.000000 5.298515 6.171832 5.053506 6.910155 4.692879 8.023960 3.462037 3.942474 5.902218 8.985629 2.164497 5.376326 6.196404 3.432933 1.095786 2.189409 4.479521 6.039486 7.038455 5.758811 4.596428 6.106217 7.506841 6.319233 8.700383 7.703756 6.837031 9.833145 8.579421 9.489063 2.480944 5.986171 7.274699 4.345203 0.000000 6.772881 7.978228 6.359515 8.731509 5.411607 10.032128 3.963698 3.458997 6.191932 10.949338 3.440787 4.661547 5.891626 2.167101 2.191565 1.095609 6.009353 7.223627 8.765396 7.797053 6.190138 7.338990 9.099553 8.165599 10.662780 9.881235 7.273596 11.890984 10.545825 11.285204 4.337642 4.810828 6.818958 2.504995 2.515012 0.000000 C16H20 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 0 0 0 192.17119999999994 AuxInfo=1/0/N:10,6,4,2,1,16,15,13,3,14,9,12,11,5,8,7/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36CCCCC3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s7;s5;s6;s7;s8;s9s12;s8;s11;s14s15;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9736531 0.2081928 0.1809738 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8185 LenP2D= 26559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.25D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 196 196 196 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -620.538218942802 -620.653935957329 -0.115717014527 -620.847711268774 -0.193775311445 -620.848085099774 -0.000373831000 -620.849704287797 -0.001619188023 -620.849919887101 -0.000215599304 -620.849925140468 -0.000005253366 -620.849927990988 -0.000002850521 -620.849783393190 0.000144597798 -620.849783609315 -0.000000216125 -620.849783558035 0.000000051280 -620.849783662198 -0.000000104162 -620.849783666557 -0.000000004360 -620.849783666670 -0.000000000113 -620.849783666748 -0.000000000078 -620.849783666766 -0.000000000018 -620.849783667 16 6.173818299056e+02 -3.411872294727e+03 1.187354535572e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085813. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.24D-15 1.00D-09 XBig12= 5.00D+02 1.40D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.24D-15 1.00D-09 XBig12= 1.09D+02 2.46D+00. 108 vectors produced by pass 2 Test12= 8.24D-15 1.00D-09 XBig12= 4.65D-01 6.55D-02. 108 vectors produced by pass 3 Test12= 8.24D-15 1.00D-09 XBig12= 8.28D-05 8.93D-04. 53 vectors produced by pass 4 Test12= 8.24D-15 1.00D-09 XBig12= 1.45D-08 9.83D-06. 3 vectors produced by pass 5 Test12= 8.24D-15 1.00D-09 XBig12= 6.71D-13 7.14D-08. 2 vectors produced by pass 6 Test12= 8.24D-15 1.00D-09 XBig12= 6.88D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 490 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.439 7.715 203.240 -23.583 5.835 109.544 335.763 20.248 436.463 -69.809 20.937 189.101 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2094S Thu Sep 7 11:53:55 2017 -9.91261 -9.91239 -9.91090 -9.90442 -9.90412 -9.90324 -9.90261 -9.90252 -9.90066 -9.89924 -9.89543 -9.88917 -9.88717 -9.88694 -9.88502 -9.87805 -0.79123 -0.74480 -0.72736 -0.70929 -0.68198 -0.66683 -0.65490 -0.62487 -0.57683 -0.55686 -0.54957 -0.52650 -0.51167 -0.50791 -0.45783 -0.45052 -0.43843 -0.42225 -0.40163 -0.39093 -0.38356 -0.37649 -0.37277 -0.36667 -0.35361 -0.34969 -0.34258 -0.34106 -0.33037 -0.32268 -0.30658 -0.30185 -0.29042 -0.29032 -0.28330 -0.28008 -0.27848 -0.27211 -0.26594 -0.24375 -0.21817 -0.18806 -0.06649 -0.03806 -0.00483 0.05020 0.07855 0.08856 0.09775 0.10896 0.11223 0.11437 0.12596 0.13211 0.13242 0.13771 0.14032 0.14393 0.15071 0.15354 0.16092 0.16285 0.16746 0.17562 0.18124 0.18619 0.18961 0.19421 0.20462 0.20909 0.22168 0.22508 0.22697 0.23547 0.23835 0.24578 0.24888 0.25681 0.26974 0.27442 0.27916 0.28144 0.29581 0.30057 0.30560 0.31110 0.31402 0.32542 0.33253 0.33853 0.34597 0.35361 0.35444 0.35911 0.36249 0.36690 0.37794 0.38714 0.39102 0.39669 0.39962 0.40047 0.40702 0.41114 0.42194 0.42639 0.43361 0.44130 0.44730 0.45876 0.46705 0.47632 0.49414 0.50741 0.51426 0.52862 0.53522 0.54542 0.57529 0.58490 0.59477 0.61071 0.61908 0.64220 0.64935 0.67129 0.68631 0.70572 0.73919 0.76395 0.78254 0.81754 0.84494 0.86817 0.90144 0.91552 0.92543 0.94966 0.96304 0.97607 0.97901 0.99882 0.99966 1.00162 1.01763 1.03075 1.06227 1.06682 1.08463 1.08596 1.10612 1.12917 1.14865 1.15840 1.16837 1.17523 1.18436 1.19641 1.20678 1.24170 1.26495 1.28839 1.30458 1.33687 1.42536 1.44386 1.48061 1.51555 22.30839 22.47918 22.51235 22.57134 22.57510 22.59039 22.62192 22.63367 22.66188 22.67373 22.68381 22.68914 22.70761 22.73174 22.77134 22.80163 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 34 35 36 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.394130 -0.352486 -0.596701 -0.356735 0.427532 -0.355524 0.175524 0.394433 -0.460918 -0.695903 -0.387838 -0.462135 -0.244845 -0.438011 -0.270144 -0.244794 0.219622 0.211892 0.188689 0.186892 0.210297 0.216470 0.189947 0.190024 0.194681 0.195015 0.234653 0.215437 0.210254 0.210244 0.238975 0.237426 0.223901 0.236147 0.225016 0.227091 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 C C C C C C C C C C C C C C C C 0.037384 0.023096 -0.169933 0.023236 0.427532 0.034172 0.175524 0.394433 -0.226264 -0.059967 -0.148863 -0.224708 -0.020944 -0.201864 -0.045128 -0.017703 0.00000 -2.28454233e-01 -2.80261443e-03 1.59414861e-02 2.08438665e+02 7.71457993e+00 2.03239913e+02 -2.35831910e+01 5.83495476e+00 1.09543616e+02 -32.7400 -8.6036 -5.7961 -0.0005 -0.0005 0.0007 15.6389 26.6001 42.1025 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.0719 26.3805 42.0625 73.0933 106.6732 111.6394 136.2476 161.5928 179.4725 224.2426 229.9708 266.3788 293.0567 383.6168 420.5189 430.2677 439.5440 473.4588 500.5692 509.7133 562.6563 599.8456 655.0305 704.9274 721.6717 738.4524 744.8899 781.0949 791.0705 792.7015 813.2793 857.2375 877.2382 880.3961 888.2371 916.2597 959.2714 971.6404 982.1505 990.5702 1003.9548 1011.2150 1018.3408 1034.2433 1062.3081 1077.4493 1079.5751 1107.8199 1114.3298 1150.6021 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