Gaussian 09 GINC-KIMIK2031 CBGUSER 000242811 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1812999999999 0 1 AuxInfo=1/0/N:18,15,12,16,13,17,9,7,8,14,5,6,10,11,2,3,4,1/E:(2,4)(3,5)(8,9)(11,12)(13,14)(15,16)/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3/rA:40OC3C3C3CCC3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s2;s3;s7s8;s5;s6;s10;s11;s1;s10;s11;s14;s17;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15865.inp" -scrdir="/scratch/" chk=000242811.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 000242811 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 16 12 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 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 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 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 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 R38 R39 R40 1 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 4 14 4 5 7 4 6 8 10 19 20 11 21 22 9 23 9 24 25 12 15 13 16 26 27 28 29 30 31 17 32 33 34 35 36 37 18 38 39 40 1.3981 1.4634 1.4102 1.5021 1.4008 1.4077 1.5028 1.403 1.5144 1.1151 1.1079 1.5143 1.11 1.1157 1.3975 1.0883 1.3965 1.0893 1.0891 1.4963 1.3346 1.4944 1.3353 1.0981 1.0978 1.0986 1.0971 1.0977 1.1053 1.4963 1.1109 1.1039 1.0832 1.0764 1.0768 1.0782 1.33 1.0954 1.0813 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 4 4 4 5 4 4 6 1 1 2 2 2 2 10 10 19 3 3 3 11 11 21 2 2 9 3 3 9 7 7 8 5 5 12 6 6 13 10 10 10 26 26 27 11 11 11 29 29 30 1 1 1 17 17 32 10 10 34 11 11 36 14 14 18 17 17 39 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 5 7 7 6 8 8 2 3 3 10 19 20 19 20 20 11 21 22 21 22 22 9 23 23 9 24 24 8 25 25 12 15 15 13 16 16 26 27 28 27 28 28 29 30 31 30 31 31 17 32 33 32 33 33 34 35 35 36 37 37 18 38 38 39 40 40 114.2593 120.6814 118.326 120.9834 122.0878 118.007 119.8948 116.757 120.9635 122.0841 110.7343 109.7963 110.438 108.8518 111.325 105.5503 110.6261 110.254 110.5827 110.6524 109.3947 105.2014 120.3479 119.714 119.937 120.6476 119.4921 119.8542 120.5866 119.7098 119.7023 115.5923 121.2326 123.1748 115.4148 121.623 122.9559 112.3358 111.4451 111.029 107.1062 107.0157 107.6522 112.3077 111.0553 111.755 107.4464 106.9802 107.0114 103.9144 107.2314 109.4489 112.8674 112.924 110.0866 122.4373 124.1313 113.4236 123.9828 123.2858 112.7299 123.1672 113.9172 122.9156 122.9215 124.2222 112.8563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 4 4 4 5 5 7 7 4 4 4 7 7 7 4 4 5 5 6 6 8 8 4 4 4 8 8 8 4 4 6 6 2 2 19 19 20 20 3 3 21 21 22 22 2 2 23 23 3 3 24 24 5 5 5 15 15 15 5 5 12 12 6 6 6 16 16 16 6 6 13 13 1 1 32 32 33 33 14 14 38 38 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 4 4 14 14 14 4 4 4 4 5 5 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 18 18 2 3 17 32 33 1 3 1 3 10 19 20 10 19 20 9 23 9 23 1 2 1 2 11 21 22 11 21 22 9 24 9 24 12 15 12 15 12 15 13 16 13 16 13 16 8 25 8 25 7 25 7 25 26 27 28 26 27 28 34 35 34 35 29 30 31 29 30 31 36 37 36 37 18 38 18 38 18 38 39 40 39 40 -107.1909 77.7855 166.3609 -73.9034 45.4936 3.9847 178.9482 -174.9186 0.0448 -94.9218 25.3073 141.2963 83.9522 -155.8187 -39.8297 -0.1965 179.4229 -179.0964 0.523 -4.0929 -178.8477 174.7348 -0.0199 92.6901 -144.5866 -28.6663 -86.1161 36.6072 152.5275 0.147 -178.9475 179.0014 -0.0931 -108.3227 71.8794 130.8861 -48.9118 14.9484 -164.8495 -78.545 102.3412 158.9641 -20.1498 43.511 -135.6029 0.3273 179.9057 -179.2912 0.2872 -0.3025 -179.8809 178.7888 -0.7896 178.2817 -61.5167 58.4867 -1.9248 118.2768 -121.7198 -1.234 179.8527 178.9838 0.0705 150.0884 -89.5669 29.8499 -30.8108 89.5338 -151.0494 -0.7364 179.7441 -179.7826 0.6979 179.1154 -0.8652 63.2853 -116.6953 -62.3806 117.6389 -179.9899 0.0088 -0.011 179.9876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10713 LenP2D= 34568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.61D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00174 0.00190 0.00250 0.00578 0.00690 0.00765 0.00834 0.01419 0.01462 0.01551 0.01620 0.01827 0.01886 0.02011 0.02077 0.02118 0.02126 0.02149 0.02182 0.02651 0.02939 0.02969 0.03162 0.03201 0.03433 0.03846 0.05090 0.05403 0.06380 0.06476 0.06622 0.07048 0.07172 0.07299 0.07374 0.07470 0.10125 0.10162 0.11798 0.13209 0.13475 0.13767 0.14324 0.15535 0.15737 0.15846 0.15982 0.15989 0.15999 0.16001 0.16004 0.16008 0.16010 0.16030 0.16074 0.16169 0.16241 0.16316 0.20543 0.21572 0.22115 0.22516 0.23149 0.23443 0.23823 0.24649 0.24833 0.25021 0.25071 0.25231 0.25618 0.26310 0.29810 0.30726 0.31448 0.32096 0.32171 0.32428 0.32531 0.32609 0.32651 0.32844 0.32979 0.33213 0.33319 0.33679 0.33865 0.33937 0.33995 0.34039 0.34058 0.34183 0.34891 0.34929 0.35017 0.35385 0.35705 0.35886 0.36098 0.36250 0.36416 0.36611 0.37245 0.41973 0.42323 0.45043 0.45389 0.45637 0.47028 0.47720 0.58426 0.58732 0.60385 RFO step: Lambda=-2.36417458D-08. 1 2 3 0.00152624 0.00000106 0.00000000 0.00000069 0.00000006 0.00000006 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 R38 R39 R40 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 A67 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 2.69781 2.81871 2.68868 2.88598 2.67799 2.68615 2.89260 2.67769 2.90139 2.08488 2.09622 2.88623 2.09464 2.09342 2.66917 2.07294 2.66640 2.07208 2.07045 2.86794 2.56730 2.86815 2.56977 2.08488 2.09502 2.09130 2.08490 2.09319 2.09126 2.84379 2.09454 2.10100 2.07101 2.07221 2.07301 2.07167 2.56124 2.07642 2.06991 2.07356 1.98262 2.11246 2.05766 2.11277 2.11125 2.06206 2.10986 2.06969 2.08106 2.13165 1.98054 1.92077 1.89157 1.89250 1.89655 1.87925 1.98999 1.91188 1.88271 1.89793 1.90653 1.87123 2.11195 2.07694 2.09429 2.10879 2.07251 2.10185 2.09375 2.09421 2.09521 2.03318 2.11540 2.13454 2.02485 2.12154 2.13662 1.94620 1.93763 1.93697 1.88795 1.88854 1.86358 1.95095 1.93115 1.93490 1.89170 1.89281 1.85929 1.87771 1.92571 1.89053 1.94268 1.93780 1.88899 2.12090 2.12269 2.03938 2.12382 2.12262 2.03672 2.16745 2.01283 2.10280 2.12083 2.12487 2.03748 -1.69511 1.48821 3.04778 -1.11308 0.95173 -0.01686 3.08173 -3.13275 -0.03416 -1.52805 0.59604 2.64687 1.58702 -2.57207 -0.52124 0.01710 -3.12208 -3.09878 0.04522 -0.01486 -3.11318 3.12347 0.02515 2.38062 -1.77145 0.25985 -0.75762 1.37350 -2.87839 0.00129 -3.13155 3.13962 0.00679 -1.13554 2.01839 3.00786 -0.12140 0.96992 -2.15934 -1.10148 2.05991 3.04293 -0.07886 1.00605 -2.11574 0.00812 -3.13856 -3.13590 0.00060 -0.01761 3.12907 3.11508 -0.02143 -3.11649 -1.00991 1.05981 0.01262 2.11921 -2.09426 -0.03593 3.12828 3.11871 -0.00026 -3.13607 -1.02596 1.03297 -0.01447 2.09565 -2.12861 -0.01543 3.11723 -3.13595 -0.00329 2.27026 -0.88751 0.15856 -2.99921 -1.94707 1.17834 3.10339 -0.03536 -0.02123 3.12320 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 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2.68872 2.88603 2.67796 2.68610 2.89276 2.67774 2.90132 2.08488 2.09622 2.88625 2.09463 2.09340 2.66919 2.07293 2.66636 2.07208 2.07045 2.86795 2.56731 2.86815 2.56977 2.08487 2.09507 2.09131 2.08490 2.09318 2.09125 2.84378 2.09456 2.10103 2.07102 2.07223 2.07302 2.07167 2.56124 2.07643 2.06991 2.07357 1.98273 2.11241 2.05770 2.11278 2.11128 2.06209 2.10981 2.06971 2.08108 2.13159 1.98050 1.92069 1.89159 1.89256 1.89664 1.87921 1.98989 1.91188 1.88266 1.89796 1.90655 1.87132 2.11195 2.07689 2.09434 2.10880 2.07242 2.10193 2.09373 2.09421 2.09523 2.03324 2.11542 2.13446 2.02485 2.12147 2.13669 1.94617 1.93770 1.93703 1.88793 1.88855 1.86348 1.95096 1.93112 1.93488 1.89168 1.89287 1.85931 1.87776 1.92579 1.89057 1.94269 1.93772 1.88891 2.12091 2.12270 2.03937 2.12379 2.12267 2.03669 2.16748 2.01278 2.10282 2.12091 2.12480 2.03747 -1.69569 1.48778 3.04955 -1.11124 0.95354 -0.01672 3.08173 -3.13261 -0.03417 -1.52782 0.59625 2.64700 1.58727 -2.57185 -0.52110 0.01708 -3.12216 -3.09881 0.04513 -0.01485 -3.11302 3.12341 0.02523 2.38060 -1.77148 0.25991 -0.75756 1.37354 -2.87826 0.00116 -3.13156 3.13942 0.00669 -1.13734 2.01636 3.00615 -0.12334 0.96817 -2.16131 -1.10182 2.05949 3.04263 -0.07924 1.00560 -2.11627 0.00809 -3.13849 -3.13587 0.00073 -0.01751 3.12908 3.11507 -0.02153 -3.11747 -1.01088 1.05880 0.01187 2.11846 -2.09504 -0.03584 3.12852 3.11857 -0.00025 -3.13719 -1.02712 1.03179 -0.01551 2.09456 -2.12971 -0.01542 3.11749 -3.13602 -0.00310 2.27011 -0.88754 0.15829 -2.99936 -1.94719 1.17834 3.10366 -0.03520 -0.02110 3.12323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.006468 0.001526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.672533e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 4 14 4 5 7 4 6 8 10 19 20 11 21 22 9 23 9 24 25 12 15 13 16 26 27 28 29 30 31 17 32 33 34 35 36 37 18 38 39 40 1.4276 1.4916 1.4228 1.5272 1.4171 1.4214 1.5307 1.417 1.5353 1.1033 1.1093 1.5273 1.1084 1.1078 1.4125 1.097 1.411 1.0965 1.0956 1.5176 1.3586 1.5178 1.3599 1.1033 1.1086 1.1067 1.1033 1.1077 1.1066 1.5049 1.1084 1.1118 1.0959 1.0966 1.097 1.0963 1.3554 1.0988 1.0953 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 4 4 4 5 4 4 6 1 1 2 2 2 2 10 10 19 3 3 3 11 11 21 2 2 9 3 3 9 7 7 8 5 5 12 6 6 13 10 10 10 26 26 27 11 11 11 29 29 30 1 1 1 17 17 32 10 10 34 11 11 36 14 14 18 17 17 39 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 5 7 7 6 8 8 2 3 3 10 19 20 19 20 20 11 21 22 21 22 22 9 23 23 9 24 24 8 25 25 12 15 15 13 16 16 26 27 28 27 28 28 29 30 31 30 31 31 17 32 33 32 33 33 34 35 35 36 37 37 18 38 38 39 40 40 113.5957 121.0353 117.8954 121.0526 120.9659 118.1476 120.8862 118.5848 119.2357 122.1344 113.4767 110.0518 108.379 108.4323 108.6643 107.6729 114.0183 109.5424 107.8715 108.7432 109.2362 107.2135 121.0058 119.0002 119.9939 120.8249 118.7461 120.4271 119.9631 119.9896 120.0466 116.4925 121.2032 122.3003 116.0151 121.5554 122.4194 111.509 111.0178 110.9803 108.1717 108.2054 106.7752 111.781 110.647 110.8616 108.3863 108.4503 106.5297 107.5851 110.3353 108.3195 111.3076 111.0276 108.231 121.5188 121.6211 116.8481 121.6859 121.6169 116.6953 124.1856 115.3265 120.4814 121.5143 121.7462 116.7393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 4 4 4 5 5 7 7 4 4 4 7 7 7 4 4 5 5 6 6 8 8 4 4 4 8 8 8 4 4 6 6 2 2 19 19 20 20 3 3 21 21 22 22 2 2 23 23 3 3 24 24 5 5 5 15 15 15 5 5 12 12 6 6 6 16 16 16 6 6 13 13 1 1 32 32 33 33 14 14 38 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 4 4 14 14 14 4 4 4 4 5 5 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 18 2 3 17 32 33 1 3 1 3 10 19 20 10 19 20 9 23 9 23 1 2 1 2 11 21 22 11 21 22 9 24 9 24 12 15 12 15 12 15 13 16 13 16 13 16 8 25 8 25 7 25 7 25 26 27 28 26 27 28 34 35 34 35 29 30 31 29 30 31 36 37 36 37 18 38 18 38 18 38 39 40 39 -97.1224 85.2684 174.6251 -63.775 54.5299 -0.9661 176.5701 -179.4934 -1.9572 -87.5509 34.1504 151.6544 90.9298 -147.3689 -29.8648 0.98 -178.8821 -177.547 2.5908 -0.8515 -178.3722 178.9617 1.441 136.3994 -101.4964 14.8883 -43.4086 78.6956 -164.9198 0.0738 -179.4244 179.8871 0.3889 -65.0614 115.6451 172.3379 -6.9556 55.5724 -123.7211 -63.1101 118.0242 174.3472 -4.5185 57.6427 -121.223 0.4652 -179.8262 -179.6741 0.0346 -1.0089 179.2826 178.4809 -1.2276 -178.5618 -57.8634 60.7227 0.7233 121.4217 -119.9923 -2.0589 179.2371 178.6892 -0.0148 -179.6838 -58.7829 59.1847 -0.8289 120.072 -121.9604 -0.8842 178.6041 -179.6767 -0.1884 130.0764 -50.8506 9.0848 -171.8421 -111.5589 67.5141 177.8114 -2.0261 -1.2164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:18,15,12,16,13,17,9,7,8,14,5,6,10,11,2,3,4,1/E:(2,4)(3,5)(8,9)(11,12)(13,14)(15,16)/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3/rA:40OC3C3C3CCC3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s2;s3;s7s8;s5;s6;s10;s11;s1;s10;s11;s14;s17;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.391358 0.000000 2.441586 2.465594 0.000000 1.398085 1.410212 1.407689 0.000000 2.807841 1.502119 3.837258 2.531175 0.000000 2.927585 3.850074 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0.36276 0.95411 0.77791 0.83359 0.05815 0.05166 0.19978 1.17418 0.81410 0.71600 0.77443 0.90219 0.91825 0.88877 0.14536 0.22597 0.14984 1.17420 0.81406 0.71721 0.78056 0.88116 0.93094 0.89042 0.15303 0.25798 0.12476 1.17434 0.81399 0.75082 0.55012 0.93969 0.91525 0.78105 0.20008 0.04537 0.24512 1.17435 0.81400 0.75135 0.55196 0.93537 0.91950 0.77834 0.14007 0.10069 0.23797 1.17437 0.81410 0.75373 0.51360 0.92217 0.93550 0.76991 -0.02191 0.14839 0.24097 1.17446 0.81401 0.76331 0.31367 0.87591 0.78384 0.90051 -0.11591 0.12284 -0.18763 1.17447 0.81400 0.76352 0.31147 0.80217 0.87965 0.87441 0.09167 -0.04306 -0.24028 1.17419 0.81427 0.72646 0.72856 0.89089 0.91611 0.93426 0.17140 0.21267 0.27305 1.17416 0.81425 0.72183 0.74546 0.93552 0.90703 0.90933 0.23317 0.21013 0.19368 1.17439 0.81406 0.74924 0.64532 0.93585 0.84171 0.82541 0.16583 0.06175 0.10401 1.17435 0.81417 0.74666 0.61332 0.92053 0.80376 0.93314 0.25899 0.28050 0.19274 1.17435 0.81420 0.74638 0.60644 0.83007 0.89309 0.93438 0.24903 0.18613 0.31784 1.17446 0.81411 0.76707 0.43532 0.78202 0.90521 0.90723 0.20171 -0.02831 0.12034 1.17438 0.81429 0.75315 0.56837 0.78969 0.94690 0.90790 0.25620 0.15914 0.20418 0.50691 0.25546 0.51268 0.27809 0.51100 0.25963 0.51305 0.29793 0.52038 0.23925 0.51916 0.24094 0.51962 0.25591 0.51307 0.25465 0.51240 0.25844 0.51214 0.26226 0.51254 0.26271 0.51064 0.26225 0.50583 0.21250 0.51547 0.27522 0.51396 0.25753 0.51716 0.24127 0.52264 0.25258 0.52295 0.25655 0.52137 0.25165 0.51036 0.23819 0.51863 0.25389 0.52016 0.25943 -0.2297 0.4128 -1.6187 1.6862 -105.2854 -103.7931 -107.7188 2.7980 -1.4407 -0.5016 0.3137 1.8060 -2.1197 2.7980 -1.4407 -0.5016 -42.4220 -11.5465 -0.2676 9.9387 -19.4926 -12.3936 3.9898 7.0784 -20.5384 -3.7204 -3429.5549 -2336.3509 -969.8807 76.4905 -11.5780 100.4305 93.6909 -6.2170 45.0611 -984.3156 -701.9378 -584.2329 21.3306 -11.9538 29.5684 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 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:18,15,12,16,13,17,9,7,8,14,5,6,10,11,2,3,4,1/E:(2,4)(3,5)(8,9)(11,12)(13,14)(15,16)/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3/rA:40OC3C3C3CCC3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s2;s3;s7s8;s5;s6;s10;s11;s1;s10;s11;s14;s17;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.450738 0.000000 2.457812 2.489238 0.000000 1.427622 1.422786 1.421447 0.000000 2.893816 1.527195 3.886433 2.568494 0.000000 2.907120 3.889976 1.530700 2.569549 5.134449 0.000000 3.734552 1.417130 2.842610 2.432950 2.563847 4.373262 0.000000 3.740793 2.847202 1.416972 2.434881 4.373587 2.564694 2.444735 0.000000 4.238361 2.462824 2.459211 2.810858 3.865470 3.864865 1.412463 1.410998 0.000000 3.518311 2.560825 4.648728 3.401951 1.535349 5.791350 3.427611 5.148879 4.658091 0.000000 4.200571 4.949877 2.564944 3.769691 6.260963 1.527328 5.183105 3.041885 4.400615 6.699866 0.000000 4.676022 3.187348 5.192424 4.208495 2.596034 6.450559 3.466915 5.336670 4.599844 1.517648 7.115617 0.000000 4.466928 5.103040 3.165514 4.086052 6.284397 2.582596 5.344278 3.575503 4.697168 6.372298 1.517757 6.602775 0.000000 1.491599 3.342470 3.243416 2.442892 3.622772 3.416050 4.563899 4.497964 5.036776 4.552868 4.889768 5.843690 5.499389 0.000000 3.669091 3.581920 5.325426 4.041715 2.522745 6.209557 4.654667 6.073457 5.802017 1.358559 7.119736 2.520402 6.703950 4.631011 0.000000 5.396354 6.073618 3.607109 4.926453 7.452390 2.521072 6.149317 3.789942 5.167401 7.991171 1.359865 8.369523 2.523060 5.872964 8.456255 0.000000 2.417815 4.549530 4.564129 3.720931 4.465443 4.484256 5.880679 5.895120 6.450652 5.098305 5.834069 6.523145 6.297555 1.504871 4.766973 6.824466 0.000000 3.565658 5.793817 5.423993 4.826601 5.808828 5.003179 7.070870 6.780386 7.497467 6.438347 6.261702 7.853791 6.848884 2.528566 6.037026 7.080884 1.355350 0.000000 2.554862 2.169089 4.129121 2.726447 1.103273 5.162004 3.408554 4.875046 4.594734 2.155384 6.439166 3.509711 6.586770 2.928765 2.594043 7.618016 3.574748 4.912214 0.000000 3.898826 2.151997 4.614390 3.415844 1.109270 5.964794 2.677091 4.853140 4.071623 2.162833 7.092482 2.815408 7.176529 4.425402 3.246600 8.215428 5.304255 6.625782 1.786268 0.000000 3.448571 4.436475 2.169510 3.164835 5.673189 1.108437 4.863638 2.997130 4.288841 6.532373 2.156234 7.270056 3.508576 3.497285 6.975138 2.598896 4.595236 4.923249 5.589755 6.410011 0.000000 2.390790 4.037574 2.147323 2.623728 5.030914 1.107788 4.826159 3.437451 4.596802 5.553990 2.162129 6.386428 2.823249 2.902481 5.735020 3.236339 3.684766 4.150359 4.892580 5.977975 1.783981 0.000000 4.618399 2.172294 3.939557 3.427865 2.759329 5.470212 1.096951 3.438706 2.178868 3.505111 6.246252 3.255471 6.328388 5.397548 4.840775 7.190381 6.649927 7.891083 3.722231 2.458658 5.939847 5.901530 0.000000 4.622153 3.943537 2.168999 3.426707 5.469573 2.752714 3.441326 1.096496 2.181813 6.201040 2.762883 6.306334 3.445363 5.297737 7.097733 3.155725 6.670012 7.421792 5.953156 5.932216 3.032731 3.789667 4.348544 0.000000 5.333984 3.452217 3.449749 3.906453 4.740214 4.740555 2.177736 2.177030 1.095637 5.472695 5.068160 5.179516 5.338471 6.097661 6.688299 5.652868 7.529052 8.560719 5.541281 4.770124 5.091651 5.565620 2.508484 2.514984 0.000000 5.354933 4.182565 5.999789 5.048439 3.543802 7.142714 4.505837 6.197701 5.544418 2.179054 7.691586 1.103273 6.993356 6.584312 2.650953 8.975755 7.096993 8.396927 4.324129 3.820321 8.036790 6.987801 4.312561 7.117392 6.093868 0.000000 5.388826 3.571965 5.792932 4.809997 2.864808 7.161560 3.594460 5.772065 4.812204 2.176976 7.885119 1.108635 7.478279 6.407455 3.256499 9.084441 7.153360 8.504992 3.816935 2.633709 7.893654 7.186291 3.049171 6.745231 5.241989 1.791419 0.000000 4.560435 2.903544 4.570194 3.838055 2.884583 5.851702 2.891186 4.533027 3.797496 2.175011 6.360403 1.106668 5.809525 5.832693 3.246759 7.566456 6.681421 7.976685 3.893872 3.191500 6.708039 5.927615 2.804568 5.426397 4.316321 1.790206 1.778198 0.000000 5.569077 6.107936 4.162863 5.155351 7.308938 3.534210 6.214129 4.351741 5.439474 7.327535 2.182547 7.424577 1.103283 6.582759 7.660864 2.659093 7.350911 7.831546 7.660490 8.172799 4.329362 3.830914 7.152791 4.003469 5.926327 7.743857 8.295053 6.569911 0.000000 4.194351 5.252559 3.544335 4.161831 6.235849 2.851471 5.750943 4.273699 5.341846 6.182814 2.171659 6.555782 1.107666 5.246881 6.290777 3.246579 5.803683 6.300497 6.418778 7.223416 3.819887 2.642213 6.732526 4.340699 6.103849 6.843607 7.520276 5.897729 1.793067 0.000000 4.265316 4.423244 2.860188 3.650952 5.604230 2.857363 4.529867 3.048237 3.936537 5.613662 2.173598 5.672679 1.106648 5.470853 6.080643 3.258542 6.378914 7.125178 6.061452 6.437522 3.872694 3.186979 5.441929 3.087082 4.548231 6.071287 6.517782 4.811516 1.792963 1.774571 0.000000 2.145332 3.860452 3.057897 2.753877 4.460791 2.881369 4.876458 4.287196 5.054504 5.461608 4.368797 6.641510 5.242857 1.108385 5.637189 5.166022 2.169183 2.676070 3.895481 5.210257 2.665485 2.503122 5.802448 4.907206 6.065698 7.418373 7.202731 6.483741 6.274147 5.097422 5.373617 0.000000 2.122137 3.117337 3.608271 2.653904 3.207449 4.115489 4.268742 4.639297 4.910392 4.394183 5.623930 5.686439 6.270374 1.111800 4.638981 6.568363 2.168275 3.208289 2.436048 3.787557 4.106694 3.817287 4.955014 5.518273 5.915938 6.525141 6.070741 5.762958 7.359625 6.130209 6.106336 1.798796 0.000000 3.301533 3.812158 5.355578 4.020126 2.753412 6.072115 5.073736 6.294642 6.184915 2.145569 7.115479 3.526436 6.848441 4.004889 1.095932 8.429451 3.884567 5.112235 2.362448 3.549099 6.738756 5.466856 5.381239 7.316318 7.153058 3.745428 4.192989 4.176059 7.856960 6.347765 6.375298 5.068960 4.052237 0.000000 4.561063 4.509658 6.127862 4.939048 3.534937 6.945851 5.465805 6.835672 6.560490 2.147160 7.704306 2.766561 7.095591 5.597891 1.096568 9.059993 5.610669 6.810513 3.688593 4.175891 7.791084 6.433173 5.592038 7.814838 7.392272 2.432531 3.547564 3.532532 7.970227 6.610239 6.453730 6.584116 5.692502 1.867894 0.000000 5.636249 6.333257 3.861256 5.178706 7.721195 2.760054 6.399386 4.028190 5.399670 8.440202 2.149358 8.912903 3.530715 5.849064 8.939765 1.096988 6.839095 6.988155 7.804769 8.420903 2.370062 3.530353 7.437161 3.367823 5.860813 9.605881 9.557422 8.150801 3.754717 4.180095 4.192450 4.993624 6.470865 8.831305 9.635644 0.000000 6.336670 6.939671 4.532968 5.850057 8.324171 3.531109 6.926171 4.564940 5.872667 8.748535 2.148051 9.006165 2.770168 6.905536 9.203099 1.096281 7.805184 8.038160 8.553906 9.090837 3.693429 4.165049 7.929180 3.815352 6.238118 9.538650 9.745233 8.142871 2.442645 3.534361 3.554185 6.231314 7.624399 9.239791 9.722886 1.867015 0.000000 2.666146 4.595305 5.067783 4.007361 4.177286 5.177298 5.996983 6.361949 6.754813 4.569991 6.468354 6.049647 6.716910 2.210583 4.016526 7.569434 1.098795 2.134291 3.233620 5.019869 5.452200 4.348101 6.653590 7.227102 7.836857 6.517966 6.685271 6.365747 7.775639 6.144621 6.682365 3.120325 2.628707 3.026832 4.795819 7.692178 8.511279 0.000000 4.441580 6.685427 6.436110 5.778094 6.538092 5.987282 8.011319 7.811305 8.505668 7.020427 7.167823 8.470254 7.650050 3.526596 6.433500 7.991670 2.142143 1.095348 5.590381 7.352482 5.951919 5.063685 8.792013 8.462811 9.580095 8.918033 9.139633 8.683487 8.601267 6.995113 7.952408 3.768349 4.135386 5.431471 7.104307 7.933228 8.903378 2.485390 0.000000 3.936568 6.109672 5.355221 5.019437 6.356920 4.730001 7.270493 6.665461 7.512602 7.120412 5.951191 8.474609 6.740410 2.795938 6.863607 6.589931 2.146158 1.097278 5.531437 7.146808 4.435951 3.985496 8.155780 7.177483 8.535311 9.085447 9.113636 8.481384 7.672938 6.289280 7.129951 2.484279 3.491077 6.008605 7.675154 6.361514 7.555290 3.120048 1.866910 0.000000 0.4288320 0.3115873 0.2199185 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= 220 220 220 220 220 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10581 LenP2D= 33848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.79D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 219 219 219 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -734.736525490330 -734.875132471660 -0.138606981330 -735.103186690433 -0.228054218773 -735.109669644610 -0.006482954176 -735.122302673375 -0.012633028766 -735.122945991298 -0.000643317923 -735.122965477149 -0.000019485851 -735.122972863496 -0.000007386347 -735.122874674064 0.000098189432 -735.122874757484 -0.000000083419 -735.122875110108 -0.000000352624 -735.122875277845 -0.000000167737 -735.122875296273 -0.000000018428 -735.122875297132 -0.000000000858 -735.122875297274 -0.000000000143 -735.122875297295 -0.000000000021 -735.122875297251 0.000000000044 -735.122875297 17 7.321677894638e+02 -4.324993032707e+03 1.549500618423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.03662023e-02 1.62390476e-01 -6.36835636e-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 34 35 36 37 38 39 40 8 6 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 1 1 -0.000012700 0.004418881 0.004108998 -0.000019788 0.000442922 -0.005660662 -0.001990637 0.001584330 -0.005445226 -0.005228929 -0.010847894 0.002987332 0.000686384 0.016060380 -0.011480994 0.013872573 0.007169574 -0.009314923 -0.004590708 -0.002434374 -0.001049564 0.003627751 -0.004192616 -0.001360741 -0.002502847 -0.011769613 -0.001113961 -0.013618263 -0.001266705 -0.009100661 -0.002563858 0.010767959 -0.007091909 -0.006575895 -0.003050404 0.007388509 -0.011443697 0.006874104 0.009887985 0.002481349 -0.000849331 0.005375014 0.015280969 0.008997372 0.014370671 0.010487332 -0.015322512 0.006072270 -0.002247628 -0.010022698 0.004647168 0.004148632 0.023709639 -0.005509543 -0.000994612 -0.006114693 0.001986379 -0.000349500 -0.002921845 0.002687641 -0.002471738 -0.001518985 0.003180756 0.001257434 -0.008216726 0.004799574 -0.005235477 -0.000990845 -0.001460310 0.004063738 -0.002455405 -0.000701475 -0.000892489 -0.004563524 -0.000985752 -0.000202733 0.000331157 0.004491665 -0.003928090 0.002314528 -0.005153749 -0.000789572 -0.005425440 -0.003756605 0.002187527 -0.002401904 0.004828146 0.004211711 0.005579057 -0.000459345 0.002148578 -0.000459433 -0.000706497 -0.002674374 0.006973855 -0.006874024 0.000310450 0.000191824 -0.003768624 0.007508027 0.003412583 -0.005343690 -0.009558181 -0.003125250 0.012130044 0.003088264 -0.007002097 -0.013565448 0.000668890 0.001349067 0.014363772 -0.000177021 0.001982517 0.000801736 -0.002934619 0.008085231 0.007168605 0.004973745 -0.005292687 -0.011372565 0.023709639 0.006681991 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -735.144704025249 -735.145006977114 -0.000302951865 -735.145003028113 0.000003949001 -735.145008215145 -0.000005187032 -735.145059677000 -0.000051461855 -735.145059688469 -0.000000011469 -735.145059907582 -0.000000219112 -735.145059992061 -0.000000084480 -735.145060004419 -0.000000012358 -735.145060004652 -0.000000000233 -735.145060004690 -0.000000000038 -735.145060004727 -0.000000000037 -735.145060005 12 7.311801857788e+02 -4.254330876771e+03 1.514764547766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 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 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 V V V -18.772091 -9.955088 -9.951073 -9.914870 -9.914063 -9.913246 -9.911171 -9.908216 -9.904724 -9.902665 -9.902265 -9.900192 -9.899635 -9.898634 -9.883256 -9.881775 -9.881036 -9.876981 -0.945984 -0.779310 -0.740413 -0.724554 -0.721475 -0.684610 -0.671714 -0.629486 -0.616547 -0.612136 -0.604118 -0.601208 -0.528299 -0.527729 -0.510386 -0.472050 -0.462244 -0.458959 -0.439991 -0.424657 -0.419738 -0.402981 -0.398710 -0.397061 -0.393525 -0.388680 -0.376816 -0.372853 -0.364372 -0.352065 -0.345990 -0.340950 -0.334643 -0.321842 -0.319740 -0.315478 -0.312171 -0.307221 -0.304044 -0.294284 -0.290302 -0.281392 -0.243206 -0.222171 -0.214524 -0.210795 -0.209921 -0.204732 -0.043145 -0.038433 -0.032366 -0.012051 -0.005964 0.061590 0.078985 0.090125 0.093156 0.100834 0.103627 0.115576 0.117647 0.122511 0.125028 0.129261 0.137736 0.139814 0.141993 0.149830 0.152807 0.159662 0.160665 0.162547 0.165204 0.169532 0.174137 0.177291 0.181052 0.187201 0.191249 0.201414 0.214199 0.216572 0.219518 0.225837 0.228199 0.232699 0.242246 0.249934 0.251732 0.264711 0.268462 0.277122 0.280187 0.287389 0.293175 0.301952 0.308383 0.314139 0.316591 0.329501 0.334370 0.340956 0.347180 0.349948 0.357153 0.358310 0.368264 0.369439 0.379595 0.383837 0.386134 0.389980 0.402188 0.407681 0.411472 0.415823 0.421656 0.440154 0.445921 0.458367 0.466744 0.475763 0.478197 0.485611 0.496870 0.505196 0.521265 0.529186 0.542979 0.554819 0.563297 0.566781 0.577537 0.588131 0.599971 0.609590 0.629441 0.639278 0.651605 0.668644 0.683311 0.691545 0.701568 0.755761 0.761289 0.783774 0.798819 0.838218 0.863871 0.889311 0.906437 0.915821 0.934808 0.946685 0.953817 0.963402 0.970507 0.983722 1.005490 1.010644 1.030253 1.050780 1.068791 1.082856 1.084129 1.095014 1.108253 1.115102 1.129278 1.137206 1.145500 1.164515 1.176005 1.187097 1.196103 1.207357 1.213641 1.230710 1.253312 1.256428 1.270886 1.301741 1.310623 1.375764 1.396734 1.418309 1.480165 1.788591 22.308514 22.387670 22.445496 22.460005 22.563816 22.578267 22.614814 22.624172 22.630076 22.674731 22.677844 22.685141 22.702157 22.706239 22.714015 22.715890 22.802180 41.582100 29.116921 15.958546 15.954671 15.956558 15.954454 15.954409 15.957502 15.957895 15.957014 15.955119 15.954964 15.955955 15.954340 15.955783 15.956071 15.955942 15.955861 15.955889 2.478663 1.519155 1.436005 1.471638 1.574531 1.581039 1.670881 1.544303 1.419651 1.446728 1.517476 1.547741 1.575513 1.469148 1.286171 1.334381 1.388019 1.382018 1.143992 1.152852 1.262139 1.079587 1.010126 1.095050 1.168113 1.192754 1.094598 1.175666 1.292170 1.142522 1.128276 1.288692 1.236548 1.167595 1.146725 1.215508 1.191866 1.373665 1.366986 1.389785 1.333746 1.577381 1.222046 1.893757 1.324006 1.188386 1.355342 1.369261 1.451894 1.412473 1.453911 1.393038 1.394630 1.754683 1.334007 1.201864 1.278669 1.234247 1.164308 1.114673 1.082209 1.134267 1.102610 1.280757 1.067255 1.089316 1.155179 1.309899 1.097748 1.113703 1.184571 1.358045 1.161102 1.635285 1.176917 1.135290 1.289657 1.259507 1.301999 1.296782 1.082281 1.130554 1.111753 1.002340 0.999061 1.189656 1.350422 1.230018 1.241871 1.417934 1.239838 1.302272 1.411534 1.541927 1.320229 1.474345 1.554917 1.442201 1.625340 1.531889 1.316462 1.542484 1.846234 1.933067 2.107612 2.189782 1.818925 1.651155 1.587926 1.846724 1.615628 1.652839 1.893321 1.893918 2.021679 1.718744 1.714708 1.994251 1.904818 1.814830 1.765389 2.089190 1.662397 1.963884 2.168723 2.178118 2.067508 2.077588 2.489492 2.734606 2.378594 2.274617 2.073492 2.626195 2.310791 2.175958 2.879380 2.457824 2.436730 2.102968 2.026335 1.904014 2.036980 2.401894 2.073072 2.312474 2.434912 2.938949 2.899391 2.816934 2.975563 2.936018 3.040071 2.998398 2.941422 2.980462 2.899610 2.970914 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13236 0.85936 0.94142 0.92956 1.33604 0.99586 1.08672 0.43944 0.22816 0.33241 1.17440 0.81386 0.75353 0.41115 0.89372 0.91371 0.77364 -0.15400 -0.16046 0.20312 1.17439 0.81386 0.75213 0.42795 0.89280 0.91648 0.77354 -0.12615 -0.20631 0.22688 1.17442 0.81372 0.76093 0.40085 0.94554 0.76156 0.82654 0.10092 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0.76608 0.43589 0.91468 0.88268 0.77724 0.08802 -0.00843 0.19589 1.17447 0.81430 0.75812 0.57755 0.89908 0.93332 0.77138 0.15162 0.20800 0.27035 0.51357 0.26570 0.51067 0.28319 0.51049 0.27135 0.50631 0.24955 0.51633 0.24667 0.51388 0.23385 0.51626 0.25920 0.51070 0.26031 0.50826 0.28036 0.50782 0.24551 0.51095 0.26772 0.50711 0.26627 0.50694 0.25060 0.51525 0.26978 0.51196 0.28011 0.51394 0.27143 0.51372 0.26946 0.51406 0.26468 0.51350 0.26615 0.51268 0.25755 0.51246 0.26636 0.51234 0.26915 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 37 38 39 40 O C 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 H H -0.281304 0.377327 0.354422 -0.044298 -0.703206 -0.679568 -0.404583 -0.389235 -0.252027 0.572741 0.565185 -0.822457 -0.812342 -0.341796 -0.719077 -0.766783 -0.040685 -0.558180 0.220735 0.206140 0.218160 0.244149 0.237006 0.252273 0.224543 0.228985 0.211378 0.246669 0.221331 0.226618 0.242458 0.214976 0.207927 0.214629 0.216815 0.221265 0.220348 0.229762 0.221183 0.218516 0.00000 -4.37088921e-02 -3.87919241e-02 -4.94534054e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1111 -0.0986 -1.2570 1.2657 -106.3280 -102.9632 -108.5270 3.5505 -1.5442 -3.0256 -0.3886 2.9762 -2.5876 3.5505 -1.5442 -3.0256 -3.5044 -10.9123 1.4313 6.6935 -25.3138 -12.1625 3.0652 -10.3863 -9.1299 -10.9279 -3921.5199 -2532.0569 -962.9806 265.8194 -26.8608 268.3028 237.9399 5.2487 223.6284 -1077.3985 -740.7103 -647.9832 54.0561 2.3380 49.8492 0 -735.14506 5.773E-9 1.348E-5 -0.2889148,2.2127136,-1.9237987,2.6397209,-1.1480599,-2.249426 C01 [X(C17H22O1)] -0.0437089 -0.0387919 -0.4945341 @ -0.000024919 0.000006848 -0.000043755 -0.000004913 -0.000031542 0.000001969 -0.000040056 0.000004944 -0.000005311 0.000040583 0.000018261 0.000010386 -0.000013669 0.000008586 0.000026115 0.000046216 0.000015812 -0.000013216 -0.000000481 0.000009961 -0.000012503 -0.000019023 -0.000027518 -0.000008411 0.000019241 0.000001323 0.000008492 0.000020199 -0.000004196 -0.000020586 -0.000000044 -0.000001560 0.000015132 0.000003788 0.000020082 0.000005911 -0.000005052 -0.000004843 0.000002293 0.000007115 -0.000009363 0.000068544 -0.000010487 -0.000008968 0.000002758 0.000004902 0.000015376 0.000005590 0.000011922 -0.000003012 -0.000012516 -0.000009632 0.000012577 0.000008711 -0.000001021 -0.000002443 -0.000011955 0.000002431 -0.000000093 -0.000006717 -0.000002764 0.000001115 0.000003949 -0.000005929 -0.000005185 0.000007607 0.000002852 0.000004839 -0.000000308 0.000005576 0.000008458 -0.000000893 0.000000034 0.000001821 -0.000007289 0.000002508 -0.000004419 -0.000003633 -0.000011303 -0.000011224 -0.000003443 -0.000006887 -0.000007951 -0.000009730 -0.000004602 -0.000001294 -0.000000927 0.000001895 -0.000004315 -0.000000544 -0.000001448 0.000002435 0.000000240 -0.000001725 -0.000001435 -0.000009940 -0.000003578 0.000008193 -0.000005203 -0.000000403 0.000000517 0.000001572 -0.000000450 -0.000001139 -0.000000464 -0.000001411 -0.000002453 -0.000001288 -0.000001479 -0.000005144 -0.000004546 -0.000003217 -0.000001850 0.000002010 0.000006423 -0.000000262 0.000009203 -0.000001191 -0.000000938 0.000002697 220.1812999999999 AuxInfo=1/0/N:18,15,12,16,13,17,9,7,8,14,5,6,10,11,2,3,4,1/E:(2,4)(3,5)(8,9)(11,12)(13,14)(15,16)/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3/rA:40OC3C3C3CCC3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s2;s3;s7s8;s5;s6;s10;s11;s1;s10;s11;s14;s17;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000242811 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1812999999999 0 1 AuxInfo=1/0/N:18,15,12,16,13,17,9,7,8,14,5,6,10,11,2,3,4,1/E:(2,4)(3,5)(8,9)(11,12)(13,14)(15,16)/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3/rA:40OC3C3C3CCC3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s2;s3;s7s8;s5;s6;s10;s11;s1;s10;s11;s14;s17;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23891.inp" -scrdir="/scratch/" chk=000242811-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 000242811 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 16 12 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 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 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 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 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| 0.000143 0.000044 0.047535 0.013411 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.840508e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1273.2411050689 224 520 224 66 66 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 40 40 40 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 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:18,15,12,16,13,17,9,7,8,14,5,6,10,11,2,3,4,1/E:(2,4)(3,5)(8,9)(11,12)(13,14)(15,16)/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3/rA:40OC3C3C3CCC3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s2;s3;s7s8;s5;s6;s10;s11;s1;s10;s11;s14;s17;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.450738 0.000000 2.457812 2.489238 0.000000 1.427622 1.422786 1.421447 0.000000 2.893816 1.527195 3.886432 2.568494 0.000000 2.907120 3.889977 1.530700 2.569550 5.134449 0.000000 3.734552 1.417130 2.842610 2.432949 2.563846 4.373261 0.000000 3.740794 2.847201 1.416973 2.434882 4.373587 2.564695 2.444734 0.000000 4.238362 2.462824 2.459211 2.810858 3.865470 3.864865 1.412463 1.410997 0.000000 3.518311 2.560825 4.648728 3.401951 1.535349 5.791350 3.427611 5.148879 4.658091 0.000000 4.200571 4.949877 2.564944 3.769691 6.260963 1.527327 5.183105 3.041886 4.400615 6.699866 0.000000 4.676022 3.187348 5.192424 4.208495 2.596034 6.450559 3.466915 5.336669 4.599844 1.517648 7.115618 0.000000 4.466928 5.103039 3.165514 4.086052 6.284396 2.582596 5.344277 3.575503 4.697168 6.372297 1.517758 6.602775 0.000000 1.491600 3.342470 3.243415 2.442892 3.622772 3.416050 4.563899 4.497964 5.036776 4.552868 4.889768 5.843690 5.499389 0.000000 3.669091 3.581919 5.325425 4.041715 2.522745 6.209557 4.654667 6.073456 5.802017 1.358558 7.119735 2.520401 6.703949 4.631011 0.000000 5.396354 6.073619 3.607110 4.926454 7.452390 2.521072 6.149317 3.789943 5.167401 7.991171 1.359865 8.369524 2.523060 5.872965 8.456254 0.000000 2.417814 4.549530 4.564128 3.720931 4.465442 4.484256 5.880678 5.895120 6.450652 5.098304 5.834069 6.523145 6.297554 1.504870 4.766973 6.824466 0.000000 3.565657 5.793817 5.423992 4.826600 5.808828 5.003179 7.070869 6.780385 7.497467 6.438347 6.261701 7.853791 6.848883 2.528566 6.037027 7.080884 1.355351 0.000000 2.554862 2.169089 4.129120 2.726447 1.103273 5.162004 3.408553 4.875045 4.594734 2.155384 6.439165 3.509710 6.586770 2.928765 2.594043 7.618016 3.574748 4.912214 0.000000 3.898826 2.151997 4.614390 3.415844 1.109270 5.964794 2.677091 4.853140 4.071623 2.162833 7.092482 2.815408 7.176529 4.425402 3.246600 8.215429 5.304255 6.625782 1.786269 0.000000 3.448571 4.436475 2.169510 3.164835 5.673189 1.108437 4.863638 2.997131 4.288841 6.532372 2.156234 7.270056 3.508576 3.497285 6.975137 2.598896 4.595236 4.923248 5.589755 6.410011 0.000000 2.390790 4.037574 2.147323 2.623728 5.030913 1.107789 4.826159 3.437452 4.596802 5.553990 2.162128 6.386428 2.823249 2.902482 5.735019 3.236340 3.684766 4.150358 4.892580 5.977975 1.783981 0.000000 4.618399 2.172293 3.939557 3.427865 2.759328 5.470212 1.096951 3.438705 2.178869 3.505111 6.246252 3.255470 6.328387 5.397547 4.840774 7.190381 6.649926 7.891083 3.722231 2.458657 5.939847 5.901530 0.000000 4.622153 3.943536 2.168998 3.426707 5.469572 2.752713 3.441326 1.096496 2.181813 6.201039 2.762883 6.306334 3.445362 5.297736 7.097732 3.155725 6.670012 7.421791 5.953156 5.932216 3.032731 3.789666 4.348544 0.000000 5.333984 3.452217 3.449749 3.906453 4.740213 4.740555 2.177735 2.177029 1.095637 5.472695 5.068161 5.179515 5.338471 6.097661 6.688298 5.652869 7.529052 8.560719 5.541280 4.770123 5.091651 5.565620 2.508483 2.514985 0.000000 5.354934 4.182565 5.999789 5.048440 3.543802 7.142714 4.505837 6.197701 5.544418 2.179054 7.691587 1.103273 6.993356 6.584312 2.650954 8.975756 7.096993 8.396927 4.324129 3.820322 8.036790 6.987801 4.312561 7.117392 6.093868 0.000000 5.388826 3.571965 5.792933 4.809997 2.864808 7.161561 3.594460 5.772065 4.812204 2.176976 7.885120 1.108634 7.478279 6.407455 3.256499 9.084441 7.153360 8.504992 3.816935 2.633709 7.893654 7.186291 3.049172 6.745231 5.241988 1.791419 0.000000 4.560434 2.903543 4.570194 3.838055 2.884583 5.851702 2.891185 4.533026 3.797495 2.175011 6.360403 1.106669 5.809525 5.832693 3.246759 7.566456 6.681420 7.976684 3.893872 3.191499 6.708038 5.927614 2.804567 5.426396 4.316321 1.790206 1.778198 0.000000 5.569077 6.107936 4.162863 5.155351 7.308937 3.534209 6.214129 4.351742 5.439474 7.327535 2.182547 7.424578 1.103283 6.582759 7.660863 2.659093 7.350911 7.831545 7.660490 8.172799 4.329362 3.830914 7.152791 4.003468 5.926327 7.743857 8.295053 6.569910 0.000000 4.194351 5.252559 3.544335 4.161832 6.235849 2.851471 5.750944 4.273700 5.341847 6.182814 2.171659 6.555783 1.107666 5.246882 6.290777 3.246579 5.803684 6.300497 6.418778 7.223416 3.819887 2.642213 6.732526 4.340698 6.103849 6.843608 7.520276 5.897729 1.793067 0.000000 4.265316 4.423244 2.860187 3.650952 5.604229 2.857362 4.529867 3.048238 3.936536 5.613662 2.173598 5.672678 1.106648 5.470852 6.080642 3.258542 6.378913 7.125177 6.061451 6.437521 3.872693 3.186978 5.441928 3.087081 4.548231 6.071287 6.517782 4.811516 1.792964 1.774571 0.000000 2.145332 3.860452 3.057896 2.753877 4.460791 2.881369 4.876458 4.287196 5.054504 5.461608 4.368797 6.641510 5.242857 1.108385 5.637189 5.166022 2.169183 2.676070 3.895481 5.210257 2.665484 2.503122 5.802447 4.907206 6.065697 7.418373 7.202731 6.483741 6.274146 5.097423 5.373616 0.000000 2.122138 3.117337 3.608271 2.653904 3.207449 4.115490 4.268742 4.639297 4.910392 4.394184 5.623930 5.686439 6.270374 1.111800 4.638981 6.568363 2.168276 3.208289 2.436048 3.787557 4.106693 3.817288 4.955014 5.518273 5.915938 6.525142 6.070741 5.762958 7.359625 6.130210 6.106336 1.798796 0.000000 3.301533 3.812158 5.355578 4.020125 2.753412 6.072115 5.073735 6.294641 6.184915 2.145568 7.115479 3.526435 6.848441 4.004890 1.095932 8.429451 3.884567 5.112236 2.362448 3.549099 6.738756 5.466856 5.381239 7.316317 7.153057 3.745428 4.192989 4.176059 7.856960 6.347765 6.375297 5.068960 4.052238 0.000000 4.561063 4.509657 6.127861 4.939048 3.534936 6.945851 5.465804 6.835671 6.560489 2.147159 7.704306 2.766561 7.095590 5.597891 1.096568 9.059992 5.610669 6.810513 3.688592 4.175891 7.791083 6.433172 5.592037 7.814837 7.392271 2.432531 3.547564 3.532531 7.970226 6.610240 6.453729 6.584116 5.692502 1.867894 0.000000 5.636249 6.333256 3.861256 5.178705 7.721194 2.760054 6.399385 4.028190 5.399669 8.440201 2.149358 8.912903 3.530715 5.849064 8.939764 1.096988 6.839094 6.988154 7.804768 8.420903 2.370062 3.530353 7.437161 3.367823 5.860813 9.605881 9.557421 8.150800 3.754717 4.180095 4.192450 4.993623 6.470864 8.831305 9.635643 0.000000 6.336670 6.939670 4.532968 5.850057 8.324171 3.531109 6.926171 4.564940 5.872666 8.748535 2.148051 9.006166 2.770168 6.905537 9.203098 1.096280 7.805184 8.038159 8.553906 9.090836 3.693429 4.165049 7.929180 3.815352 6.238118 9.538650 9.745233 8.142870 2.442645 3.534361 3.554185 6.231314 7.624399 9.239791 9.722885 1.867015 0.000000 2.666146 4.595306 5.067783 4.007362 4.177286 5.177299 5.996983 6.361949 6.754814 4.569991 6.468354 6.049647 6.716910 2.210584 4.016526 7.569435 1.098795 2.134291 3.233620 5.019869 5.452200 4.348102 6.653590 7.227102 7.836857 6.517966 6.685272 6.365747 7.775640 6.144622 6.682365 3.120326 2.628708 3.026832 4.795819 7.692178 8.511280 0.000000 4.441579 6.685427 6.436109 5.778094 6.538092 5.987282 8.011318 7.811305 8.505668 7.020426 7.167823 8.470254 7.650049 3.526596 6.433500 7.991670 2.142143 1.095348 5.590380 7.352482 5.951918 5.063684 8.792012 8.462810 9.580094 8.918034 9.139633 8.683487 8.601266 6.995113 7.952407 3.768349 4.135386 5.431472 7.104307 7.933228 8.903378 2.485390 0.000000 3.936568 6.109673 5.355221 5.019437 6.356920 4.730001 7.270493 6.665461 7.512603 7.120412 5.951191 8.474609 6.740410 2.795938 6.863607 6.589931 2.146159 1.097278 5.531437 7.146809 4.435950 3.985496 8.155779 7.177483 8.535311 9.085448 9.113636 8.481383 7.672938 6.289280 7.129951 2.484279 3.491078 6.008606 7.675154 6.361513 7.555290 3.120048 1.866910 0.000000 C17H22O 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 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:18,15,12,16,13,17,9,7,8,14,5,6,10,11,2,3,4,1/E:(2,4)(3,5)(8,9)(11,12)(13,14)(15,16)/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3/rA:40OC3C3C3CCC3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s2;s3;s7s8;s5;s6;s10;s11;s1;s10;s11;s14;s17;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4288321 0.3115874 0.2199185 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= 11628 NPrTT= 58414 LenC2= 10581 LenP2D= 33848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.79D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 219 219 219 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -734.791077478377 -734.917653880473 -0.126576402097 -735.124006102586 -0.206352222113 -735.132121143211 -0.008115040624 -735.144222746722 -0.012101603511 -735.144924544672 -0.000701797950 -735.144947905040 -0.000023360368 -735.144954229960 -0.000006324920 -735.145043987491 -0.000089757531 -735.145044117360 -0.000000129869 -735.145044337590 -0.000000220231 -735.145044499280 -0.000000161690 -735.145044512997 -0.000000013717 -735.145044514053 -0.000000001055 -735.145044514150 -0.000000000097 -735.145044514145 0.000000000005 -735.145044514 16 7.311802578710e+02 -4.254331027902e+03 1.514764620448e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239456. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.38D+02 6.46D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 8.15D+01 1.54D+00. 120 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 2.11D-01 3.63D-02. 120 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 4.43D-05 7.24D-04. 60 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 4.54D-09 5.56D-06. 3 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 2.80D-13 3.79D-08. 1 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 3.15D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 544 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.193 0.311 207.390 -12.924 19.972 136.543 369.870 1.067 364.305 -28.874 61.341 232.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3280.400S 2018-01-16T15:50:37.000+01:00 -18.77209 -9.95509 -9.95107 -9.91487 -9.91405 -9.91324 -9.91116 -9.90823 -9.90472 -9.90266 -9.90226 -9.90019 -9.89964 -9.89863 -9.88326 -9.88177 -9.88103 -9.87700 -0.94598 -0.77931 -0.74041 -0.72456 -0.72147 -0.68461 -0.67171 -0.62948 -0.61655 -0.61214 -0.60412 -0.60121 -0.52830 -0.52773 -0.51038 -0.47205 -0.46224 -0.45896 -0.43999 -0.42465 -0.41974 -0.40298 -0.39871 -0.39706 -0.39352 -0.38868 -0.37681 -0.37285 -0.36437 -0.35207 -0.34599 -0.34095 -0.33464 -0.32184 -0.31974 -0.31548 -0.31217 -0.30722 -0.30404 -0.29428 -0.29030 -0.28139 -0.24320 -0.22217 -0.21452 -0.21080 -0.20992 -0.20474 -0.04314 -0.03843 -0.03236 -0.01205 -0.00597 0.06158 0.07899 0.09013 0.09315 0.10082 0.10363 0.11558 0.11764 0.12251 0.12503 0.12926 0.13773 0.13982 0.14200 0.14984 0.15280 0.15968 0.16067 0.16255 0.16521 0.16954 0.17413 0.17730 0.18106 0.18720 0.19126 0.20142 0.21421 0.21657 0.21953 0.22584 0.22820 0.23269 0.24225 0.24994 0.25172 0.26472 0.26845 0.27713 0.28019 0.28739 0.29319 0.30194 0.30838 0.31416 0.31657 0.32951 0.33436 0.34095 0.34717 0.34993 0.35715 0.35831 0.36826 0.36942 0.37960 0.38383 0.38615 0.38995 0.40220 0.40769 0.41146 0.41585 0.42162 0.44014 0.44598 0.45841 0.46676 0.47579 0.47817 0.48562 0.49686 0.50518 0.52127 0.52920 0.54299 0.55482 0.56334 0.56677 0.57754 0.58814 0.60001 0.60961 0.62942 0.63929 0.65163 0.66865 0.68332 0.69155 0.70162 0.75577 0.76130 0.78377 0.79886 0.83822 0.86388 0.88932 0.90644 0.91582 0.93481 0.94668 0.95383 0.96341 0.97052 0.98373 1.00548 1.01065 1.03024 1.05078 1.06880 1.08285 1.08413 1.09503 1.10827 1.11510 1.12929 1.13720 1.14550 1.16451 1.17599 1.18709 1.19610 1.20736 1.21364 1.23072 1.25333 1.25643 1.27089 1.30174 1.31065 1.37575 1.39673 1.41832 1.48018 1.78860 22.30852 22.38768 22.44549 22.46000 22.56382 22.57827 22.61481 22.62417 22.63007 22.67474 22.67785 22.68515 22.70216 22.70624 22.71401 22.71589 22.80218 41.58210 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 37 38 39 40 O C 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 H H -0.281334 0.377526 0.354466 -0.044037 -0.703119 -0.679540 -0.404698 -0.389462 -0.252020 0.572478 0.565261 -0.822382 -0.812343 -0.342019 -0.718944 -0.766841 -0.040528 -0.558249 0.220674 0.206122 0.218168 0.244128 0.237006 0.252275 0.224520 0.228972 0.211375 0.246654 0.221319 0.226609 0.242455 0.215021 0.207976 0.214621 0.216820 0.221263 0.220350 0.229755 0.221183 0.218521 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 O C C C C C C C C C C C C C C C C C -0.281334 0.377526 0.354466 -0.044037 -0.276323 -0.217244 -0.167692 -0.137188 -0.027499 0.572478 0.565261 -0.135380 -0.121961 0.080977 -0.287503 -0.325228 0.189227 -0.118545 0.00000 -4.85075027e-02 6.63670570e-02 -4.90992396e-01 2.18193038e+02 3.11123847e-01 2.07389599e+02 -1.29236580e+01 1.99715816e+01 1.36542717e+02 -11.2849 -8.1178 -0.0007 -0.0002 0.0006 6.8759 23.1710 23.8720 27.7923 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0739 23.4579 27.7788 46.6133 49.2797 65.1013 67.3655 98.9018 105.1968 113.3683 161.2017 173.8283 184.3558 213.7282 241.5088 268.1351 285.2694 322.4381 372.6687 376.4877 403.4849 413.3982 418.5255 447.7776 462.3987 492.9697 537.9300 541.9038 578.9387 611.7388 624.6369 668.4955 709.1944 727.4206 778.8031 790.8305 813.4837 821.4842 837.0543 898.6946 899.8990 914.3179 923.3842 932.6631 942.6914 944.8811 954.0801 958.2323 970.1864 972.0200 979.7838 989.2011 1008.2262 1017.8432 1027.8500 1048.3180 1051.3354 1074.0219 1145.2155 1150.1693 1168.2530 1178.6362 1189.7350 1211.0158 1249.1339 1252.7785 1280.0330 1281.2042 1290.4893 1294.8562 1299.4090 1343.8092 1373.7680 1392.6306 1393.2135 1427.0083 1427.7767 1430.4549 1441.5419 1451.6097 1455.6345 1457.0616 1464.0422 1465.8968 1475.8089 1477.4934 1480.2267 1590.7236 1596.0422 1665.3679 1668.7089 1671.0557 2941.4573 2963.2730 2969.1829 2972.0739 2976.3591 3008.0279 3027.7190 3039.4704 3045.6055 3064.7432 3085.8745 3086.1262 3088.3461 3089.2281 3091.3362 3116.7556 3116.9646 3126.8719 3152.9954 3188.5210 3192.5322 3201.4125 3.1477 3.4635 3.8974 3.2519 2.9285 2.5000 2.5150 3.6707 3.6620 2.9095 1.1852 2.8417 1.1424 2.7731 3.5478 4.4184 3.1876 4.0890 2.3729 2.2968 2.2330 2.4388 2.6766 2.4311 2.6501 3.0918 4.7580 2.8332 3.0866 2.0541 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