Gaussian 09 GINC-KIMIK2133 CBGUSER 000074409 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11649999999997 0 1 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,12,13,2,1/CRV:11.3,12.1/rA:33OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s1s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29367.inp" -scrdir="/scratch/" chk=000074409.chk nprocshared=8 mem=31GB #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 000074409 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 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 15.9949146 15.9949146 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 4 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 32 33 1.4379 1.3638 1.2239 1.5349 1.5349 1.0969 1.0969 1.5331 1.0978 1.0925 1.5319 1.0923 1.0974 1.5316 1.0905 1.0976 1.5331 1.0974 1.093 1.5381 1.0971 1.0973 1.5291 1.0965 1.0975 1.5301 1.0971 1.0943 1.5121 1.0952 1.0962 1.0952 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 1 1 1 10 10 32 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 10 32 33 32 33 33 2 11 11 117.938 114.9501 108.9356 108.5835 108.6737 108.8501 106.5219 113.7097 108.22 109.7359 108.1445 111.2798 105.3509 113.3733 109.3353 108.4591 111.2589 108.3986 105.6863 113.0142 112.0777 107.8731 109.5378 108.3874 105.6026 113.7078 108.4876 111.3935 108.6126 108.3947 105.9238 115.7471 108.6121 108.6752 108.6615 108.5058 106.2302 114.6012 109.5629 107.9691 109.0695 108.7376 106.5939 114.5069 107.1684 110.3419 107.53 110.0413 106.8963 112.4621 110.7112 110.1131 109.9803 107.4438 105.8699 111.8584 107.3403 110.0259 110.5342 110.1918 106.7246 126.3334 109.8292 123.8309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 30 30 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 32 33 2 11 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 1 32 33 1 32 33 1 32 33 1 2 1 2 1 2 -90.4581 148.1299 32.365 0.6355 179.73 64.4912 -175.3343 -60.866 -57.714 62.4606 176.9288 -173.3427 -53.1681 61.3001 62.9555 -61.8125 -176.5966 -174.6981 60.5339 -54.2502 -59.0666 176.1654 61.3813 -164.2207 -39.8609 75.9727 75.5622 -160.0781 -44.2444 -39.6899 84.6698 -159.4965 -167.1018 71.9422 -44.2691 -43.379 -164.335 79.4537 72.416 -48.54 -164.7514 71.7939 -165.7082 -50.5487 -53.942 68.5558 -176.2846 -168.6953 -46.1974 68.9622 64.6026 -58.3571 -174.0707 -174.5114 62.5289 -53.1847 -59.8607 177.1796 61.466 71.5326 -169.3038 -53.2656 -50.9391 68.2245 -175.7374 -166.035 -46.8714 69.1667 54.7029 -68.7748 174.4948 177.928 54.4503 -62.2801 -66.2014 170.3209 53.5905 -73.6493 45.9006 163.6219 167.3903 -73.0598 44.6616 51.3076 170.8575 -71.4212 -117.7835 61.3383 6.1009 -174.7773 120.8874 -59.9908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 198 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34786 LenC2= 6740 LenP2D= 22927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.06D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00329 0.00334 0.00413 0.00506 0.00570 0.00956 0.01060 0.01734 0.02237 0.02611 0.03320 0.03364 0.03394 0.03533 0.03867 0.04090 0.04207 0.04609 0.04627 0.04680 0.04759 0.04799 0.04822 0.04852 0.05069 0.05159 0.05746 0.06278 0.07164 0.08183 0.08488 0.08538 0.08568 0.08606 0.08652 0.08779 0.08796 0.08839 0.09013 0.09267 0.09976 0.12094 0.12388 0.12409 0.12587 0.12687 0.12726 0.12896 0.13326 0.14050 0.15845 0.19345 0.21074 0.21991 0.22068 0.22460 0.23639 0.24718 0.25665 0.27855 0.28181 0.28881 0.29028 0.29086 0.29097 0.29299 0.29416 0.30273 0.30918 0.33742 0.33916 0.33944 0.33956 0.33979 0.33991 0.34007 0.34023 0.34040 0.34065 0.34077 0.34094 0.34160 0.34221 0.34231 0.34419 0.34501 0.34635 0.34677 0.35507 0.36887 0.49406 0.99361 RFO step: Lambda=-2.08635192D-07. 1 2 3 0.00214202 0.00000308 0.00000000 0.00000251 0.00000097 0.00000097 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 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 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 2.83379 2.64998 2.36807 2.93330 2.93341 2.09714 2.09721 2.92873 2.09639 2.09333 2.92560 2.09047 2.09600 2.93149 2.08682 2.09620 2.92609 2.09548 2.09263 2.93076 2.09752 2.09715 2.94260 2.09401 2.09089 2.90782 2.09755 2.09035 2.87278 2.08153 2.09150 2.08488 2.08795 2.03748 1.99619 1.90021 1.90275 1.90004 1.90315 1.85643 1.99423 1.90156 1.90432 1.89956 1.91517 1.84287 1.98531 1.89649 1.90521 1.91802 1.90275 1.85128 1.98165 1.92433 1.89690 1.89448 1.90214 1.86040 2.00433 1.90330 1.91865 1.89816 1.88616 1.84661 2.01567 1.90574 1.90003 1.89202 1.89053 1.85308 1.99301 1.92277 1.90108 1.88090 1.89186 1.87018 2.02354 1.89235 1.94219 1.84989 1.89969 1.84568 1.95478 1.94645 1.89517 1.90490 1.87883 1.88101 1.97229 1.80619 1.88048 1.94822 1.92626 1.92624 2.14913 1.93588 2.19815 -1.54472 2.62836 0.58801 -0.00061 3.13290 1.14209 -3.01264 -1.00876 -0.98733 1.14113 -3.13818 -3.00574 -0.87728 1.12660 1.14713 -0.99529 -3.00688 -3.00655 1.13422 -0.87737 -0.98801 -3.13043 1.14117 -2.88094 -0.75087 1.28237 1.27269 -2.88043 -0.84719 -0.73597 1.39410 -2.85585 -2.91345 1.23477 -0.78239 -0.78288 -2.91786 1.34817 1.23921 -0.89577 -2.91293 1.23589 -2.91047 -0.89451 -0.91067 1.22616 -3.04107 -2.93035 -0.79352 1.22243 1.07256 -1.04668 -3.09329 -3.07288 1.09106 -0.95554 -1.07599 3.08795 1.04135 1.24217 -2.96393 -0.94113 -0.90195 1.17514 -3.08525 -2.90554 -0.82845 1.19435 0.94576 -1.19493 3.01817 3.08797 0.94728 -1.12281 -1.17666 2.96583 0.89575 -1.24338 0.78398 2.93293 2.93964 -1.31619 0.83276 0.96151 2.98887 -1.14536 -2.11230 1.02094 0.05181 -3.09814 2.08884 -1.06111 -0.00005 0.00001 0.00035 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00005 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00005 0.00002 0.00003 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -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 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00066 0.00003 -0.00005 0.00011 0.00007 0.00006 0.00005 0.00003 0.00009 0.00008 0.00012 0.00004 0.00008 0.00006 0.00006 0.00010 0.00009 0.00006 0.00005 0.00009 0.00006 0.00007 -0.00008 0.00008 0.00004 -0.00018 0.00006 0.00003 0.00011 0.00005 0.00013 0.00005 0.00003 -0.00027 0.00000 0.00004 -0.00003 0.00004 -0.00007 0.00002 0.00006 0.00001 -0.00001 -0.00009 0.00001 0.00000 -0.00005 -0.00009 0.00008 0.00002 0.00005 -0.00001 0.00001 0.00004 0.00000 -0.00004 -0.00002 0.00002 0.00008 -0.00004 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00002 -0.00008 0.00002 -0.00001 0.00002 -0.00003 0.00004 -0.00005 0.00001 0.00006 -0.00003 0.00002 0.00001 0.00000 -0.00008 0.00008 -0.00004 0.00011 0.00011 0.00006 -0.00008 -0.00001 -0.00021 0.00009 -0.00029 -0.00028 0.00020 0.00016 0.00008 -0.00001 -0.00002 0.00002 0.00258 0.00248 0.00265 -0.00017 -0.00006 0.00028 0.00022 0.00022 0.00019 0.00013 0.00014 0.00017 0.00011 0.00011 0.00001 0.00008 0.00010 0.00009 0.00016 0.00018 0.00010 0.00017 0.00019 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0.00088 0.00100 0.00090 0.00063 0.00075 0.00065 0.00084 0.00096 0.00086 0.00097 0.00076 0.00050 0.00093 0.00072 0.00045 0.00093 0.00073 0.00046 -0.00281 -0.00265 -0.00269 -0.00254 -0.00306 -0.00290 0.00040 -0.00013 0.00020 0.00003 0.00008 0.00005 0.00005 0.00003 0.00006 0.00006 0.00015 0.00009 0.00001 0.00011 0.00008 0.00005 0.00012 0.00002 0.00002 0.00013 0.00003 0.00006 -0.00028 0.00007 0.00001 -0.00001 0.00002 -0.00002 0.00025 0.00006 0.00012 0.00001 0.00007 -0.00007 0.00002 -0.00006 -0.00001 -0.00002 0.00004 0.00003 -0.00007 0.00000 0.00001 0.00010 -0.00008 0.00004 -0.00007 -0.00002 -0.00001 0.00003 0.00012 -0.00004 0.00008 0.00000 -0.00006 0.00000 -0.00003 0.00001 0.00005 0.00014 -0.00012 0.00010 -0.00016 -0.00001 -0.00005 -0.00002 0.00002 -0.00005 0.00007 0.00003 -0.00020 -0.00011 -0.00006 0.00009 0.00030 0.00001 -0.00009 0.00008 0.00002 -0.00005 0.00010 -0.00007 0.00016 0.00030 0.00032 -0.00032 -0.00015 -0.00035 0.00038 -0.00047 -0.00006 -0.00005 0.00014 0.00002 -0.00010 0.00002 0.00008 0.00408 0.00424 0.00447 -0.00084 -0.00058 -0.00046 -0.00037 -0.00032 -0.00039 -0.00031 -0.00026 -0.00040 -0.00031 -0.00026 0.00072 0.00075 0.00082 0.00064 0.00067 0.00074 0.00069 0.00071 0.00078 -0.00183 -0.00178 -0.00180 -0.00186 -0.00181 -0.00183 -0.00192 -0.00187 -0.00189 0.00241 0.00214 0.00214 0.00235 0.00208 0.00208 0.00239 0.00212 0.00212 0.00019 0.00008 0.00011 0.00014 0.00002 0.00006 0.00014 0.00003 0.00007 -0.00120 -0.00109 -0.00100 -0.00091 -0.00080 -0.00071 -0.00095 -0.00084 -0.00075 0.00071 0.00064 0.00063 0.00081 0.00074 0.00072 0.00076 0.00069 0.00068 0.00056 0.00063 0.00068 0.00035 0.00042 0.00047 0.00056 0.00063 0.00068 0.00143 0.00105 0.00114 0.00142 0.00104 0.00113 0.00148 0.00110 0.00119 -0.00570 -0.00543 -0.00543 -0.00516 -0.00609 -0.00582 2.83419 2.64985 2.36827 2.93333 2.93350 2.09719 2.09726 2.92876 2.09644 2.09340 2.92575 2.09056 2.09601 2.93160 2.08690 2.09625 2.92622 2.09550 2.09265 2.93089 2.09756 2.09721 2.94232 2.09408 2.09090 2.90782 2.09757 2.09033 2.87303 2.08159 2.09162 2.08489 2.08802 2.03741 1.99621 1.90015 1.90274 1.90002 1.90319 1.85646 1.99416 1.90156 1.90433 1.89966 1.91510 1.84291 1.98524 1.89647 1.90519 1.91805 1.90287 1.85123 1.98173 1.92433 1.89683 1.89448 1.90211 1.86042 2.00438 1.90344 1.91853 1.89826 1.88600 1.84660 2.01561 1.90572 1.90005 1.89197 1.89060 1.85311 1.99281 1.92266 1.90102 1.88098 1.89215 1.87019 2.02345 1.89242 1.94221 1.84984 1.89979 1.84562 1.95494 1.94675 1.89548 1.90459 1.87868 1.88066 1.97266 1.80572 1.88042 1.94817 1.92640 1.92625 2.14903 1.93590 2.19823 -1.54064 2.63260 0.59248 -0.00145 3.13232 1.14163 -3.01301 -1.00908 -0.98773 1.14082 -3.13844 -3.00614 -0.87759 1.12634 1.14785 -0.99454 -3.00606 -3.00590 1.13489 -0.87663 -0.98732 -3.12972 1.14195 -2.88277 -0.75265 1.28057 1.27083 -2.88223 -0.84902 -0.73789 1.39223 -2.85774 -2.91104 1.23690 -0.78025 -0.78053 -2.91577 1.35025 1.24159 -0.89365 -2.91081 1.23608 -2.91039 -0.89440 -0.91053 1.22618 -3.04101 -2.93020 -0.79349 1.22250 1.07136 -1.04777 -3.09429 -3.07379 1.09026 -0.95625 -1.07694 3.08711 1.04059 1.24288 -2.96329 -0.94051 -0.90115 1.17588 -3.08453 -2.90478 -0.82776 1.19502 0.94632 -1.19430 3.01885 3.08831 0.94770 -1.12234 -1.17611 2.96646 0.89642 -1.24195 0.78502 2.93407 2.94106 -1.31515 0.83389 0.96298 2.98996 -1.14418 -2.11800 1.01550 0.04638 -3.10330 2.08275 -1.06694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000351 0.000028 0.009693 0.002142 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.791009e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 4 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 32 33 1.4996 1.4023 1.2531 1.5522 1.5523 1.1098 1.1098 1.5498 1.1094 1.1077 1.5482 1.1062 1.1092 1.5513 1.1043 1.1093 1.5484 1.1089 1.1074 1.5509 1.11 1.1098 1.5572 1.1081 1.1065 1.5388 1.11 1.1062 1.5202 1.1015 1.1068 1.1033 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 1 1 1 10 10 32 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 10 32 33 32 33 33 2 11 11 116.739 114.373 108.874 109.0193 108.8643 109.0426 106.3656 114.2611 108.9514 109.1096 108.8367 109.7313 105.5887 113.7497 108.6611 109.1603 109.8943 109.0198 106.0703 113.54 110.2557 108.6841 108.5458 108.9844 106.5934 114.8397 109.0512 109.9308 108.7568 108.0688 105.8032 115.4892 109.1907 108.8638 108.4047 108.3192 106.1736 114.1911 110.1665 108.9236 107.7674 108.3955 107.1533 115.9401 108.4234 111.2792 105.9909 108.8444 105.7498 112.0007 111.5233 108.5851 109.143 107.6488 107.7737 113.0037 103.4873 107.7434 111.6246 110.3666 110.3654 123.1359 110.9175 125.9447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 30 30 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 10 32 33 2 11 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 1 32 33 1 32 33 1 32 33 1 2 1 2 1 -88.506 150.594 33.6902 -0.0349 179.502 65.4367 -172.6115 -57.7977 -56.57 65.3818 -179.8044 -172.2163 -50.2645 64.5493 65.7257 -57.026 -172.2816 -172.2623 64.9859 -50.2697 -56.6086 -179.3603 65.3841 -165.0657 -43.0217 73.4742 72.9196 -165.0364 -48.5405 -42.168 79.876 -163.6281 -166.9283 70.7468 -44.8279 -44.8559 -167.1808 77.2445 71.0013 -51.3236 -166.8983 70.8114 -166.7574 -51.2519 -52.1774 70.2538 -174.2406 -167.8965 -45.4654 70.0402 61.4534 -59.9706 -177.2322 -176.0629 62.5131 -54.7485 -61.6496 176.9265 59.6649 71.1709 -169.8208 -53.9229 -51.678 67.3303 -176.7718 -166.4751 -47.4668 68.4311 54.1881 -68.4642 172.9285 176.9275 54.2751 -64.3321 -67.4179 169.9298 51.3225 -71.2404 44.9186 168.0447 168.4288 -75.4122 47.7139 55.0904 171.2494 -65.6245 -121.0256 58.4954 2.9685 -177.5105 119.6817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,12,13,2,1/CRV:11.3,12.1/rA:33OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s1s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309952 0.000000 4.377970 5.359984 0.000000 3.864906 4.938145 1.534899 0.000000 3.732009 4.554368 1.534943 2.588360 0.000000 3.153509 4.837390 2.568773 1.533069 3.171442 0.000000 3.563389 3.553807 2.562863 3.149486 1.531857 3.880723 0.000000 3.161782 4.686950 3.915679 2.555808 4.443640 1.531616 4.776180 0.000000 3.446917 3.060777 3.926050 4.461182 2.566239 4.837153 1.533117 5.590961 0.000000 2.459077 3.440448 4.502258 3.244082 4.659119 2.599686 4.510306 1.538117 5.063632 0.000000 2.354895 2.417706 4.464493 4.690365 3.160234 4.572243 2.576917 5.122479 1.529112 4.491350 0.000000 1.437894 2.777250 5.075680 4.143314 4.790864 3.267998 4.598262 2.580602 4.691146 1.530110 3.708855 0.000000 1.363793 1.223934 4.630737 4.349914 3.711131 4.076012 3.029896 4.187621 2.528152 3.240350 1.512123 2.401037 0.000000 4.957116 6.239002 1.096892 2.156798 2.153455 2.788816 3.490895 4.270421 4.711023 5.128886 5.124285 5.652563 5.388465 0.000000 5.238714 5.872385 1.096932 2.152280 2.155762 3.493594 2.790980 4.698301 4.269929 5.195673 5.100989 5.898987 5.301666 1.758061 0.000000 4.858990 5.896426 2.148219 1.097824 3.506550 2.145638 4.097203 2.908898 5.488801 3.822439 5.784403 4.942110 5.391747 2.480846 2.414811 0.000000 3.664431 4.255139 2.163777 1.092484 2.847788 2.181629 2.831856 2.684691 4.124344 2.854971 4.434399 3.849160 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2.437759 4.315522 2.745328 2.192362 2.795179 1.104297 3.594354 2.171557 4.284088 2.804087 3.791148 2.948493 3.401313 2.966111 3.804768 3.085930 2.664387 2.102884 3.694035 0.000000 4.109775 5.881256 2.954247 2.175742 3.766234 1.109262 4.803407 2.180939 5.801635 3.547635 5.519148 4.203781 5.102227 2.742734 3.877031 2.422472 3.080334 3.378653 4.521522 1.774704 0.000000 4.744857 4.358628 2.926248 3.727974 2.178792 4.781235 1.108879 5.733821 2.175188 5.507459 3.544446 5.724856 4.037591 3.857721 2.708085 4.477125 3.344552 3.087907 2.446338 4.544386 5.537551 0.000000 3.271303 2.950635 2.740644 2.783961 2.189040 3.575926 1.107372 4.217345 2.165070 3.781810 2.847190 4.040720 2.692999 3.797743 2.974252 3.688350 2.104257 2.643332 3.088802 3.367367 4.540566 1.767683 0.000000 3.545599 5.283361 4.781708 3.527631 5.239033 2.184142 5.766890 1.109962 6.442628 2.173544 5.739470 2.800771 4.771307 4.948392 5.666878 3.832668 3.788600 4.657627 6.203118 2.567955 2.416917 6.662681 5.160496 0.000000 4.255530 5.398951 4.283096 2.765860 5.106098 2.179737 5.469849 1.109762 6.458829 2.172275 6.140900 3.532510 5.135695 4.620733 4.894018 2.686960 2.861879 4.891892 6.122648 3.082260 2.570642 6.151068 4.701551 1.774772 0.000000 4.363110 4.133748 4.365266 5.197663 2.872911 5.624405 2.192840 6.569585 1.108103 6.178991 2.169265 5.737407 3.485107 5.003344 4.648251 6.198984 4.963379 3.051749 2.777897 4.897623 6.353528 2.531134 3.089957 7.233793 7.325187 0.000000 4.083939 2.945918 4.763335 5.170771 3.542344 5.698517 2.175568 6.293232 1.106453 5.548416 2.176326 5.186290 2.842916 5.666498 4.937484 6.133099 4.573392 3.797926 3.896235 5.127872 6.634841 2.460536 2.481226 7.070145 6.956372 1.781947 0.000000 3.440533 4.019061 5.555343 4.169088 5.807225 3.545945 5.648014 2.173798 6.166663 1.109974 5.541108 2.130926 4.147252 6.170940 6.189538 4.533091 3.701878 5.452012 6.907017 3.845969 4.344841 6.451875 4.709527 2.536801 2.404915 7.186464 6.406627 0.000000 2.740066 2.953665 4.169759 2.957309 4.314586 2.861346 3.965901 2.207729 4.617122 1.106167 4.301314 2.165855 3.054015 4.980665 4.701718 3.542164 2.210515 4.167705 5.421104 3.079202 3.907095 4.708821 2.973413 3.105183 2.582483 5.656112 4.838586 1.766974 0.000000 2.398016 3.327191 4.296636 4.628587 2.961182 4.335802 2.953057 5.080846 2.212823 4.726826 1.101498 3.897432 2.150015 4.758784 5.085584 5.734151 4.561336 2.228839 3.361556 3.332889 5.035093 3.948577 3.339187 5.450444 6.061795 2.487594 3.099834 5.738136 4.631006 0.000000 3.122353 2.795104 5.591826 5.835494 4.210325 5.710075 3.537019 6.179135 2.179046 5.410142 1.106774 4.427997 2.134527 6.247713 6.187371 6.932007 5.464557 3.782261 4.579096 4.808001 6.561087 4.337879 3.799437 6.615553 7.113671 2.511724 2.435077 6.266641 5.146366 1.783965 0.000000 2.058560 3.750863 5.677327 4.725803 5.431079 3.556380 5.532522 2.802719 5.587922 2.199142 4.431040 1.103271 3.280561 6.085337 6.609031 5.463541 4.589425 4.643489 6.381643 3.139750 4.220346 6.582396 4.964111 2.533060 3.766225 6.414546 6.070427 2.589729 3.093918 4.292662 4.990422 0.000000 2.116461 2.419256 5.969254 5.026397 5.576700 4.340111 5.166513 3.551523 5.058932 2.184480 4.030103 1.104896 2.563191 6.654789 6.710366 5.804195 4.489141 5.019247 6.577513 3.991965 5.273730 6.118416 4.425824 3.758473 4.321888 6.034475 5.217710 2.385981 2.544567 4.352677 4.441321 1.812854 0.000000 0.8288399 0.7536732 0.4515591 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= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 7021 NPrTT= 34786 LenC2= 6722 LenP2D= 22800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.24D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.481199155328 -580.608787096677 -0.127587941349 -580.727252829856 -0.118465733179 -579.755249845255 0.972002984601 -580.734016601739 -0.978766756484 -580.845428896619 -0.111412294880 -580.847000216400 -0.001571319781 -580.847224915512 -0.000224699112 -580.847248402042 -0.000023486530 -580.847436306975 -0.000187904933 -580.847436125042 0.000000181933 -580.847436497854 -0.000000372813 -580.847436610918 -0.000000113064 -580.847436629452 -0.000000018534 -580.847436630041 -0.000000000590 -580.847436630049 -0.000000000008 -580.847436630053 -0.000000000004 -580.847436630 17 5.786389300054e+02 -3.128517779056e+03 1.081522670280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248096. IVT= 107696 IEndB= 107696 NGot= 4160749568 MDV= 4055001493 LenX= 4055001493 LenY= 4054972152 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.25510726e-01 -2.84352792e-01 -4.81039219e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 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 -0.005026454 -0.004803532 -0.020383086 0.004067869 0.025159382 0.036440117 0.000205806 -0.000481904 0.000772846 -0.001130690 -0.003773869 -0.004202469 -0.001798571 -0.002635955 0.003010356 -0.004239955 -0.001030000 0.000744886 0.002740822 -0.001595212 -0.004528737 0.000452540 0.000836762 -0.001061709 0.004714523 -0.002578786 0.008988691 -0.005289160 -0.000016503 -0.003977219 -0.000372731 0.000948332 -0.010483853 -0.017090112 0.017370190 0.011895288 0.015993104 -0.029966488 -0.024539617 -0.004513816 -0.004041980 -0.005670966 0.000630812 -0.006277853 0.005648935 -0.006450746 -0.002112399 0.003597115 0.005118588 0.005154265 0.006227612 -0.000482680 0.006949764 -0.005564874 0.003675119 -0.006136567 -0.003289274 0.008369275 0.001388820 -0.002825268 -0.005555222 -0.003161586 -0.004838590 0.001538970 -0.004799017 0.005333412 -0.005433024 0.005903447 0.003915850 -0.003669868 0.005630776 -0.005203013 -0.005923214 -0.001266830 0.005107647 0.004067663 -0.004114649 -0.004805552 0.004592248 0.002382073 0.004321129 -0.001048517 0.006450265 0.004544495 0.004873692 -0.001729162 0.005752249 -0.004119556 -0.000420421 -0.003431225 0.007398470 0.002078899 0.000922183 -0.002084713 -0.001990913 -0.007440715 0.005789531 0.002680652 0.005023357 0.036440117 0.008159684 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -580.856566498094 -580.856597146449 -0.000030648355 -580.856596467791 0.000000678658 -580.856597419593 -0.000000951803 -580.856597485116 -0.000000065523 -580.856597496496 -0.000000011379 -580.856597496841 -0.000000000345 -580.856597496846 -0.000000000005 -580.856597497 8 5.778190459305e+02 -3.105058186847e+03 1.070379438254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248096. IVT= 107696 IEndB= 107696 NGot= 4160749568 MDV= 4055001493 LenX= 4055001493 LenY= 4054972152 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= 14535 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 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 -18.799546 -18.754358 -10.022173 -9.949679 -9.907787 -9.898478 -9.898458 -9.891427 -9.886680 -9.885462 -9.883810 -9.882876 -9.880143 -0.998462 -0.922459 -0.734318 -0.730399 -0.695036 -0.678058 -0.625210 -0.613035 -0.563484 -0.544367 -0.511090 -0.495082 -0.475547 -0.443625 -0.425779 -0.420996 -0.408292 -0.404050 -0.389091 -0.383249 -0.373343 -0.362363 -0.351542 -0.342722 -0.335863 -0.323187 -0.317999 -0.312050 -0.302985 -0.294104 -0.287341 -0.281044 -0.270737 -0.267250 -0.260762 -0.259166 -0.245113 -0.221480 -0.041783 0.052977 0.077297 0.088645 0.091864 0.102088 0.105816 0.110339 0.122217 0.129594 0.131532 0.135729 0.142015 0.146128 0.155585 0.161538 0.163605 0.169294 0.172170 0.173364 0.191537 0.194660 0.206819 0.211532 0.214866 0.217014 0.220019 0.223719 0.234432 0.244207 0.246510 0.252394 0.258043 0.275457 0.279669 0.290939 0.296772 0.308688 0.316403 0.323119 0.326185 0.339366 0.345619 0.347966 0.370090 0.387673 0.400224 0.403966 0.417299 0.426154 0.429911 0.439585 0.443498 0.454349 0.466622 0.481746 0.491068 0.494609 0.503248 0.526715 0.539509 0.559446 0.570587 0.601102 0.608158 0.617740 0.704190 0.725410 0.754860 0.764099 0.813411 0.846090 0.849036 0.878459 0.900518 0.912244 0.929462 0.936843 0.964486 0.977360 0.996828 1.015418 1.032652 1.060810 1.065028 1.082673 1.094548 1.115374 1.139365 1.146105 1.154872 1.158875 1.163089 1.178215 1.196264 1.236337 1.272514 1.315582 1.331889 1.351211 1.376571 1.407603 1.469215 1.491510 1.724291 1.747013 22.402407 22.473350 22.515476 22.560687 22.597278 22.634710 22.657817 22.665169 22.680770 22.684844 22.689448 41.521013 41.557923 29.115788 29.116897 15.957261 15.959156 15.956111 15.957745 15.958669 15.958640 15.958078 15.958707 15.958219 15.958433 15.958063 2.486446 2.814940 1.343602 1.378414 1.412625 1.480465 1.479389 1.524273 1.412159 1.463303 1.283329 1.426354 1.449810 1.225604 1.298024 1.223265 1.000035 1.081863 1.516235 1.360103 1.149596 1.324289 1.268116 1.174762 1.299152 1.320493 1.395468 1.140239 1.265985 1.626563 1.346123 1.344137 1.469280 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13243 0.85925 0.95330 0.89687 1.04210 1.16447 1.20067 0.23381 0.38589 0.39738 1.13253 0.85915 0.97531 0.85514 1.23292 1.10012 1.04514 0.43078 0.36209 0.25543 1.17432 0.81423 0.72302 0.64063 0.86201 0.87821 0.90538 0.07833 0.14744 0.16001 1.17431 0.81425 0.72342 0.62579 0.89904 0.87130 0.88071 0.16656 0.08083 0.15858 1.17430 0.81425 0.72260 0.63061 0.86172 0.91145 0.88202 0.07423 0.16174 0.15811 1.17429 0.81425 0.72246 0.63142 0.92095 0.85638 0.88066 0.15763 0.06440 0.15331 1.17429 0.81424 0.72256 0.63138 0.86715 0.90764 0.88256 0.07200 0.16012 0.14641 1.17432 0.81424 0.72408 0.63402 0.87652 0.87118 0.89931 0.15647 0.08023 0.14904 1.17432 0.81425 0.72451 0.63771 0.88911 0.86011 0.89728 0.14117 0.11657 0.14455 1.17429 0.81425 0.72592 0.62211 0.87635 0.90084 0.88492 0.09281 0.15725 0.15163 1.17425 0.81419 0.72604 0.66093 0.91246 0.86317 0.90885 0.17333 0.11145 0.16761 1.17445 0.81414 0.74901 0.62293 0.82917 0.81469 0.92776 0.08722 0.12550 0.16148 1.17470 0.81390 0.81126 0.25243 0.79194 0.80953 0.81629 0.07709 0.10859 0.07346 0.51390 0.29558 0.51396 0.29564 0.51484 0.28743 0.51689 0.29149 0.51718 0.27804 0.51476 0.28880 0.51467 0.25549 0.51512 0.29127 0.51430 0.28556 0.51632 0.27252 0.51395 0.29639 0.51380 0.29483 0.51354 0.28253 0.51268 0.26290 0.51078 0.28515 0.51197 0.25429 0.51136 0.25369 0.50750 0.26234 0.51511 0.27166 0.51027 0.25602 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O 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 -0.266185 -0.248609 -0.383577 -0.394791 -0.391035 -0.375752 -0.378357 -0.379401 -0.399576 -0.400377 -0.512269 -0.306355 0.270815 0.190525 0.190401 0.197730 0.191619 0.204784 0.196439 0.229834 0.193613 0.200138 0.211161 0.189663 0.191370 0.203927 0.224413 0.204064 0.233742 0.234953 0.230154 0.213232 0.233708 0.00000 -4.37626684e-01 -2.88313904e-01 -4.60979730e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1123 -0.7328 -1.1717 1.7740 -78.3765 -79.1729 -83.8252 -6.2637 -4.1288 -2.9128 2.0817 1.2853 -3.3670 -6.2637 -4.1288 -2.9128 19.8005 25.6854 -1.2536 -6.3866 0.9371 -9.5163 0.3479 0.2392 -5.7703 -6.8461 -1682.2896 -1495.1457 -323.3824 30.9393 -15.7968 2.2998 -10.5401 4.8825 -1.0520 -543.6372 -339.0068 -312.3793 -13.4598 -7.4989 -0.5904 0 -580.8565975 8.712E-9 5.753E-5 1.5476895,0.9555736,-2.5032631,-4.6568743,-3.0696658,-2.1656187 C01 [X(C11H20O2)] -0.4376267 -0.2883139 -0.4609797 @ -0.000011471 0.000110982 -0.000010284 0.000036611 0.000177711 0.000295594 0.000001351 0.000015705 0.000016535 -0.000036469 -0.000032822 0.000010934 0.000009002 -0.000035908 0.000002590 -0.000004037 -0.000004275 -0.000020071 0.000004895 -0.000037840 0.000008789 -0.000024941 0.000000301 -0.000013269 0.000044447 0.000071216 0.000023655 -0.000057273 0.000003456 0.000016183 0.000042347 -0.000092626 -0.000004725 0.000082463 -0.000040329 -0.000067927 -0.000056656 -0.000220650 -0.000302661 -0.000004412 -0.000009639 0.000004791 -0.000004571 0.000002839 0.000024502 0.000010303 0.000003834 0.000016774 0.000011806 0.000026670 -0.000000266 0.000006541 0.000014262 0.000001795 -0.000013411 0.000002647 0.000011484 0.000021729 0.000000714 0.000009263 0.000011478 -0.000005927 0.000002717 -0.000005321 0.000014908 0.000019193 -0.000007126 0.000018134 0.000003479 0.000007161 0.000001691 -0.000012405 -0.000009744 0.000007713 -0.000004902 -0.000001165 -0.000020351 0.000009297 -0.000019829 0.000002110 0.000002368 0.000014484 0.000007279 -0.000015548 0.000004490 0.000021240 -0.000004578 -0.000029228 0.000008676 0.000014859 -0.000005767 0.000012727 -0.000017100 -0.000016954 -0.000027065 -0.000015902 -0.000000733 0.000002617 -0.000005162 164.11649999999997 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,12,13,2,1/CRV:11.3,12.1/rA:33OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s1s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000074409 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,12,13,2,1/CRV:11.3,12.1/rA:33OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s1s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26508.inp" -scrdir="/scratch/" chk=000074409-Freq.chk nprocshared=8 mem=31GB #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 000074409 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 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 15.9949146 15.9949146 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 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 (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| 0.000383 0.000102 0.088951 0.030165 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.173952e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 876.0030829976 170 392 170 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,12,13,2,1/CRV:11.3,12.1/rA:33OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s1s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336227 0.000000 4.429894 5.314437 0.000000 3.907357 4.861960 1.552235 0.000000 3.765874 4.524948 1.552295 2.609168 0.000000 3.207501 4.809279 2.605442 1.549817 3.215825 0.000000 3.661969 3.558370 2.596567 3.208075 1.548161 3.980936 0.000000 3.235735 4.672987 3.974263 2.593996 4.509574 1.551278 4.907788 0.000000 3.540010 3.105413 3.982046 4.525089 2.609302 4.946617 1.548422 5.724457 0.000000 2.533766 3.422808 4.561006 3.274669 4.724676 2.623435 4.646455 1.550893 5.195707 0.000000 2.408261 2.473433 4.509480 4.735735 3.183076 4.658813 2.607380 5.230584 1.557158 4.594475 0.000000 1.499577 2.777175 5.138272 4.177854 4.852654 3.314507 4.717862 2.619321 4.811071 1.538753 3.804788 0.000000 1.402311 1.253129 4.623841 4.338071 3.688424 4.106318 3.045649 4.250044 2.551347 3.308328 1.520208 2.471332 0.000000 5.011257 6.213853 1.109759 2.180707 2.180634 2.820778 3.533312 4.322919 4.782008 5.186116 5.184638 5.722991 5.396514 0.000000 5.305520 5.825855 1.109794 2.182627 2.182983 3.541328 2.813041 4.768897 4.316309 5.267623 5.145698 5.970548 5.299572 1.776867 0.000000 4.909777 5.798329 2.181421 1.109360 3.544148 2.177806 4.145073 2.938775 5.547514 3.831842 5.834985 4.970471 5.379257 2.538777 2.442580 0.000000 3.651023 4.103563 2.182284 1.107744 2.836884 2.188205 2.853709 2.716676 4.130074 2.859733 4.410894 3.826896 3.826417 3.093063 2.536776 1.765857 0.000000 3.032937 4.276969 2.175376 2.823267 1.106228 2.848479 2.187717 4.108297 2.759558 4.342228 2.751605 4.219805 3.231364 2.530027 3.089213 3.853961 3.142493 0.000000 4.670297 5.390503 2.184043 3.545482 1.109157 4.153569 2.178590 5.536983 2.944279 5.818099 3.691199 5.863742 4.516465 2.443424 2.544372 4.353134 3.868175 1.770104 0.000000 2.437760 4.315522 2.745328 2.192362 2.795179 1.104297 3.594354 2.171557 4.284088 2.804086 3.791148 2.948493 3.401312 2.966111 3.804768 3.085930 2.664387 2.102884 3.694036 0.000000 4.109775 5.881256 2.954247 2.175742 3.766233 1.109262 4.803407 2.180940 5.801634 3.547634 5.519147 4.203781 5.102227 2.742734 3.877030 2.422472 3.080334 3.378653 4.521522 1.774703 0.000000 4.744858 4.358628 2.926248 3.727974 2.178793 4.781235 1.108879 5.733822 2.175187 5.507459 3.544446 5.724856 4.037591 3.857722 2.708085 4.477125 3.344553 3.087907 2.446338 4.544386 5.537550 0.000000 3.271304 2.950636 2.740643 2.783961 2.189040 3.575927 1.107371 4.217346 2.165069 3.781810 2.847190 4.040720 2.692999 3.797744 2.974252 3.688351 2.104258 2.643332 3.088802 3.367367 4.540566 1.767683 0.000000 3.545599 5.283361 4.781708 3.527631 5.239033 2.184141 5.766889 1.109962 6.442628 2.173544 5.739469 2.800771 4.771307 4.948392 5.666877 3.832667 3.788599 4.657627 6.203119 2.567954 2.416917 6.662681 5.160496 0.000000 4.255530 5.398951 4.283097 2.765860 5.106098 2.179737 5.469848 1.109762 6.458829 2.172275 6.140899 3.532510 5.135696 4.620733 4.894018 2.686959 2.861878 4.891892 6.122648 3.082260 2.570643 6.151068 4.701551 1.774773 0.000000 4.363111 4.133748 4.365265 5.197663 2.872910 5.624405 2.192841 6.569585 1.108103 6.178990 2.169266 5.737407 3.485107 5.003344 4.648251 6.198984 4.963380 3.051749 2.777896 4.897622 6.353527 2.531134 3.089957 7.233793 7.325187 0.000000 4.083940 2.945918 4.763335 5.170771 3.542344 5.698517 2.175568 6.293233 1.106453 5.548416 2.176326 5.186290 2.842917 5.666499 4.937484 6.133099 4.573392 3.797926 3.896235 5.127872 6.634840 2.460536 2.481226 7.070145 6.956372 1.781947 0.000000 3.440533 4.019062 5.555344 4.169088 5.807225 3.545945 5.648014 2.173798 6.166663 1.109974 5.541108 2.130926 4.147253 6.170941 6.189538 4.533090 3.701878 5.452012 6.907018 3.845969 4.344842 6.451875 4.709527 2.536801 2.404915 7.186464 6.406627 0.000000 2.740066 2.953666 4.169759 2.957309 4.314585 2.861346 3.965901 2.207728 4.617122 1.106167 4.301314 2.165855 3.054015 4.980665 4.701718 3.542163 2.210514 4.167704 5.421104 3.079202 3.907095 4.708821 2.973414 3.105183 2.582482 5.656112 4.838586 1.766974 0.000000 2.398015 3.327191 4.296635 4.628586 2.961182 4.335801 2.953057 5.080847 2.212823 4.726825 1.101498 3.897431 2.150015 4.758784 5.085583 5.734151 4.561336 2.228838 3.361556 3.332888 5.035092 3.948577 3.339187 5.450443 6.061794 2.487594 3.099835 5.738136 4.631006 0.000000 3.122352 2.795103 5.591826 5.835494 4.210325 5.710075 3.537019 6.179135 2.179047 5.410142 1.106774 4.427996 2.134526 6.247713 6.187371 6.932006 5.464557 3.782260 4.579096 4.808001 6.561086 4.337879 3.799436 6.615552 7.113671 2.511724 2.435077 6.266641 5.146365 1.783966 0.000000 2.058560 3.750863 5.677327 4.725803 5.431079 3.556380 5.532522 2.802719 5.587923 2.199142 4.431040 1.103271 3.280561 6.085337 6.609031 5.463541 4.589425 4.643490 6.381644 3.139750 4.220347 6.582396 4.964112 2.533060 3.766225 6.414546 6.070427 2.589730 3.093918 4.292662 4.990422 0.000000 2.116461 2.419256 5.969254 5.026398 5.576700 4.340111 5.166513 3.551523 5.058932 2.184480 4.030102 1.104895 2.563191 6.654789 6.710366 5.804195 4.489142 5.019246 6.577514 3.991965 5.273730 6.118416 4.425825 3.758473 4.321889 6.034475 5.217710 2.385982 2.544568 4.352676 4.441321 1.812854 0.000000 C11H20O2 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 0 164.11649999999997 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,12,13,2,1/CRV:11.3,12.1/rA:33OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s1s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8288398 0.7536732 0.4515590 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= 7021 NPrTT= 34786 LenC2= 6722 LenP2D= 22800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.24D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.510764761120 -580.626860789133 -0.116096028013 -580.701362202547 -0.074501413414 -580.024816074135 0.676546128412 -580.791793393355 -0.766977319220 -580.845335679794 -0.053542286439 -580.856159537812 -0.010823858018 -580.856619402829 -0.000459865017 -580.856651495159 -0.000032092330 -580.856586137364 0.000065357795 -580.856586373844 -0.000000236480 -580.856586420136 -0.000000046292 -580.856586624623 -0.000000204486 -580.856586662264 -0.000000037641 -580.856586663547 -0.000000001282 -580.856586663581 -0.000000000035 -580.856586663583 -0.000000000002 -580.856586664 17 5.778192012132e+02 -3.105058181564e+03 1.070379310689e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248384. IVT= 107984 IEndB= 107984 NGot= 4160749568 MDV= 4055001205 LenX= 4055001205 LenY= 4054971864 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749064 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108149946. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.07D-15 1.00D-09 XBig12= 1.20D+02 3.62D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.07D-15 1.00D-09 XBig12= 1.14D+01 1.07D+00. 99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 3.80D-02 1.41D-02. 99 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 9.69D-06 3.18D-04. 41 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 7.50D-10 2.13D-06. 3 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 2.67D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 440 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.288 -2.818 122.053 -1.226 -2.426 101.874 202.276 -1.831 182.020 -9.772 -14.259 196.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1289.900S Tue Jun 6 16:56:39 2017 -18.79953 -18.75437 -10.02216 -9.94968 -9.90778 -9.89848 -9.89845 -9.89143 -9.88668 -9.88547 -9.88382 -9.88288 -9.88015 -0.99846 -0.92246 -0.73431 -0.73040 -0.69504 -0.67806 -0.62521 -0.61304 -0.56349 -0.54437 -0.51109 -0.49508 -0.47555 -0.44362 -0.42578 -0.42099 -0.40829 -0.40405 -0.38909 -0.38325 -0.37334 -0.36237 -0.35154 -0.34273 -0.33587 -0.32319 -0.31800 -0.31205 -0.30299 -0.29410 -0.28734 -0.28105 -0.27074 -0.26725 -0.26076 -0.25917 -0.24511 -0.22148 -0.04178 0.05297 0.07733 0.08863 0.09187 0.10210 0.10581 0.11033 0.12222 0.12959 0.13153 0.13573 0.14202 0.14613 0.15559 0.16153 0.16360 0.16930 0.17217 0.17337 0.19153 0.19466 0.20682 0.21153 0.21486 0.21701 0.22001 0.22372 0.23443 0.24421 0.24651 0.25239 0.25803 0.27545 0.27968 0.29095 0.29677 0.30869 0.31638 0.32321 0.32620 0.33936 0.34560 0.34798 0.37009 0.38768 0.40024 0.40400 0.41731 0.42615 0.42991 0.43962 0.44350 0.45434 0.46662 0.48175 0.49106 0.49461 0.50325 0.52670 0.53952 0.55947 0.57060 0.60111 0.60814 0.61773 0.70420 0.72543 0.75489 0.76411 0.81341 0.84608 0.84907 0.87847 0.90052 0.91226 0.92946 0.93685 0.96448 0.97735 0.99682 1.01541 1.03265 1.06081 1.06503 1.08266 1.09455 1.11536 1.13937 1.14611 1.15487 1.15888 1.16309 1.17822 1.19627 1.23634 1.27252 1.31560 1.33190 1.35121 1.37657 1.40760 1.46922 1.49150 1.72431 1.74702 22.40242 22.47335 22.51547 22.56068 22.59728 22.63471 22.65782 22.66517 22.68077 22.68484 22.68944 41.52103 41.55792 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O 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 -0.266166 -0.248643 -0.383383 -0.394839 -0.391281 -0.375850 -0.378389 -0.379441 -0.399437 -0.400028 -0.512176 -0.306717 0.270972 0.190492 0.190394 0.197764 0.191604 0.204831 0.196490 0.229851 0.193639 0.200159 0.211131 0.189645 0.191373 0.203883 0.224365 0.204037 0.233654 0.234879 0.230112 0.213320 0.233755 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.266166 -0.248643 -0.002497 -0.005471 0.010039 0.047640 0.032901 0.001578 0.028811 0.037663 -0.047184 0.140358 0.270972 0.00000 3.22051416e-01 4.10115157e-01 -4.64039332e-01 1.37287952e+02 -2.81770526e+00 1.22052698e+02 -1.22621946e+00 -2.42568261e+00 1.01874416e+02 -10.7528 -0.0009 -0.0009 -0.0003 6.4808 14.8549 42.9065 59.3055 89.3224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.3381 59.1204 89.2600 136.1641 163.3316 189.3125 214.4881 232.9330 243.9824 272.6837 287.2347 308.8582 327.7949 377.0706 410.3220 446.3222 469.1080 504.9552 582.9645 668.3405 701.6816 741.9843 760.6468 770.1547 803.3333 813.7199 831.0198 856.4326 895.3727 913.3907 940.0154 957.1686 974.5534 1006.1694 1033.2257 1037.7635 1075.2237 1089.2213 1093.8518 1108.0758 1122.1615 1124.4706 1147.5850 1163.7458 1193.2593 1206.4694 1220.8211 1249.9596 1269.9075 1282.4265 1284.2538 1298.2343 1300.4874 1321.8827 1335.8442 1342.2343 1346.7186 1350.0564 1353.5055 1357.4125 1365.6966 1369.5529 1445.7048 1455.5863 1456.5114 1462.8491 1464.0885 1465.3882 1467.2159 1478.8511 1481.0229 1490.0567 1640.0391 2956.7851 2956.9192 2969.2647 2975.0744 2975.5098 2980.2298 2983.7480 2984.9636 3006.9100 3010.0871 3013.4605 3017.0225 3019.9426 3026.9796 3041.6349 3044.7438 3049.4137 3062.3378 3092.2838 3095.4756 5.5392 3.1251 3.4790 3.7141 3.6858 2.4129 2.5989 1.9047 3.0332 2.1751 2.4414 2.6864 2.0302 2.3999 2.1478 2.6492 2.1831 2.3318 4.0175 2.6715 1.3153 1.3516 3.4984 2.0649 1.8884 1.8958 2.0767 2.8244 2.0186 1.8044 2.7392 2.1161 1.7361 1.7596 1.9638 1.9466 2.3539 1.8419 1.9412 2.3847 1.9874 2.4387 1.5312 1.4170 1.3318 1.4018 1.3085 1.2659 1.1756 1.2479 1.2406 1.2363 1.1902 1.2243 1.2766 1.3936 1.3836 1.3749 1.4677 1.4702 1.4390 1.3006 1.1002 1.0810 1.0831 1.1000 1.0862 1.0878 1.0718 1.0822 1.0846 1.0952 9.0695 1.0603 1.0606 1.0613 1.0615 1.0668 1.0632 1.0654 1.0624 1.0982 1.0987 1.0694 1.0885 1.0635 1.0958 1.1007 1.0950 1.1025 1.0960 1.0984 1.1075 0.0059 0.0064 0.0163 0.0406 0.0579 0.0510 0.0704 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