Gaussian 09 GINC-KIMIK2123 CBGUSER 000038566 EM64L-G09RevD.01 6-May-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 148.1171 0 1 AuxInfo=1/0/N:9,10,11,12,3,2,5,4,7,6,8,1/E:(2,3,4)/CRV:9.3,10.3/rA:32OCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5s6;s1;s7;s8;s8;s8;s2;s2;s3;s3;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25735.inp" -scrdir="/scratch/" chk=000038566.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 000038566 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 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 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 8 3 4 13 14 5 15 16 6 17 18 7 19 20 7 9 10 11 12 21 22 23 24 25 26 27 28 29 30 31 32 1.3794 1.4071 1.5207 1.527 1.0959 1.0974 1.5287 1.0958 1.0975 1.5062 1.0919 1.0963 1.5157 1.0974 1.0968 1.3511 1.5054 1.5281 1.5272 1.5279 1.0957 1.0946 1.094 1.09 1.1006 1.095 1.0961 1.0959 1.0949 1.0916 1.0963 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 3 4 4 13 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 7 7 19 1 1 4 5 5 6 1 1 1 10 10 11 7 7 7 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 8 8 8 30 30 31 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 8 4 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 4 7 7 6 9 9 10 11 12 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 112.6438 110.5196 110.2013 109.5789 109.8283 109.728 106.915 110.8362 110.2121 109.5207 109.6969 109.6124 106.8783 113.7899 106.6129 108.8602 109.8621 110.0592 107.4156 114.3961 109.1362 108.1665 108.1902 109.7338 106.9669 112.5125 124.5046 122.9815 121.2658 113.5331 125.1984 108.5553 107.5331 108.5656 110.6008 110.8914 110.5878 109.6433 110.9745 112.6906 107.8563 106.7503 108.7282 113.7118 107.475 116.4668 103.3296 111.1332 103.1945 110.7535 110.9679 111.7779 106.3485 108.4253 108.3701 113.2086 110.7338 111.231 105.7727 107.4988 108.11 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 6 4 4 4 13 13 13 14 14 14 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 17 17 18 18 3 3 19 19 20 20 1 1 4 4 5 5 5 6 6 6 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 1 1 1 10 10 10 11 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 8 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 7 7 7 7 7 7 7 7 7 7 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 4 7 10 11 12 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 1 7 1 7 1 7 6 9 6 9 6 9 5 9 5 9 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 90.4299 -89.9988 29.998 149.6863 -90.6353 -59.1804 179.1908 61.8822 179.243 57.6142 -59.6945 61.8611 -59.7676 -177.0763 44.5886 -76.6773 167.7295 166.3854 45.1195 -70.4738 -76.3643 162.3698 46.7766 43.2486 -78.097 165.8659 165.1793 43.8336 -72.2034 -77.7598 160.8946 44.8576 165.303 -14.2759 -75.2598 105.1613 42.8192 -136.7597 -12.7401 167.8338 109.1248 -70.3012 -134.5026 46.0714 178.2962 -2.3477 -2.1758 177.1802 57.7848 -61.2613 176.5305 -121.6148 119.3391 -2.8692 67.2251 -179.055 -63.9642 -50.5278 63.1921 178.2829 -173.5917 -59.8717 55.219 59.7059 -58.1709 -179.2718 178.0834 60.2066 -60.8943 -58.6767 -176.5535 62.3455 79.4586 -161.9509 -41.7102 -39.7185 78.8721 -160.8873 -162.7898 -44.1993 76.0414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 192 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6120 LenP2D= 21051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.29D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00327 0.00402 0.00471 0.00555 0.00684 0.00926 0.01132 0.01397 0.01865 0.01964 0.03060 0.03185 0.04156 0.04315 0.04359 0.05004 0.05328 0.05474 0.05541 0.05626 0.05705 0.05713 0.05733 0.05792 0.06051 0.06538 0.07086 0.07277 0.07396 0.07972 0.07978 0.08132 0.09407 0.09541 0.09716 0.11866 0.12211 0.15463 0.15709 0.15961 0.15994 0.16000 0.16001 0.16007 0.16015 0.16028 0.16077 0.16153 0.16431 0.17112 0.17441 0.18645 0.19241 0.23039 0.24524 0.25098 0.28597 0.28716 0.29006 0.29478 0.29753 0.29968 0.30662 0.31148 0.31918 0.32888 0.33939 0.33975 0.33985 0.34046 0.34101 0.34108 0.34112 0.34131 0.34143 0.34152 0.34159 0.34184 0.34235 0.34271 0.34320 0.34483 0.34701 0.34780 0.35542 0.36439 0.47231 0.53803 0.57925 RFO step: Lambda=-6.98498298D-08. 1 2 3 0.00131111 0.00000160 0.00000000 0.00000145 0.00000007 0.00000007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.69518 2.86221 2.91701 2.92138 2.09200 2.09428 2.91998 2.09181 2.09516 2.88083 2.10005 2.09228 2.88343 2.10191 2.09754 2.58255 2.86229 2.91361 2.91192 2.92363 2.09518 2.09641 2.08087 2.08616 2.08887 2.08705 2.08615 2.08599 2.08871 2.08412 2.09062 2.08641 2.10236 1.92401 1.93534 1.90572 1.91870 1.90896 1.87017 1.92382 1.93306 1.90372 1.92075 1.91312 1.86844 1.95464 1.90429 1.92815 1.92610 1.89121 1.85701 1.98660 1.91420 1.91917 1.89816 1.89946 1.84041 2.03944 2.07632 2.16131 2.11628 2.02264 2.14362 1.93183 1.78708 1.91972 1.94227 1.95188 1.92451 1.93075 1.93920 1.94069 1.85819 1.89306 1.89942 1.93106 1.91617 1.94663 1.89357 1.88812 1.88688 1.91941 1.92688 1.93295 1.88707 1.89748 1.89913 1.95316 1.92270 1.91702 1.88395 1.89428 1.89129 1.24955 -2.00600 0.68571 2.75742 -1.47998 -1.07869 3.07463 1.02256 3.07557 0.94570 -1.10636 1.01882 -1.11104 3.12008 0.81890 -1.31873 2.92882 2.95764 0.82001 -1.21563 -1.27665 2.86890 0.83326 0.77523 -1.35555 2.91144 2.91236 0.78157 -1.23462 -1.32036 2.83204 0.81584 2.73897 -0.28256 -1.41905 1.84260 0.60781 -2.41373 -0.23588 2.94340 1.90374 -1.20016 -2.38289 0.79639 -3.03665 0.06460 -0.01749 3.08376 0.91333 -1.14668 3.01801 -2.18993 2.03325 -0.08525 0.97923 3.06874 -1.12338 -0.99576 1.09375 -3.09837 3.12639 -1.06728 1.02378 0.99090 -1.09001 3.08856 3.05522 0.97432 -1.13030 -1.05146 -3.13236 1.04620 1.23805 -2.94914 -0.86712 -0.91597 1.18003 -3.02114 -3.08695 -0.99096 1.09106 0.00011 0.00005 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00003 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00025 -0.00003 -0.00003 -0.00014 -0.00004 -0.00003 -0.00009 -0.00005 -0.00002 0.00001 -0.00010 0.00001 -0.00011 -0.00001 -0.00002 0.00003 -0.00007 -0.00004 0.00000 0.00010 -0.00002 -0.00003 -0.00005 -0.00002 -0.00009 -0.00003 -0.00004 -0.00003 -0.00001 -0.00010 -0.00007 -0.00001 -0.00019 -0.00004 -0.00007 -0.00002 0.00016 0.00001 -0.00004 -0.00002 0.00002 -0.00008 0.00012 -0.00006 0.00003 -0.00003 0.00006 0.00006 0.00013 -0.00018 -0.00003 -0.00008 0.00004 -0.00004 0.00009 0.00006 -0.00006 0.00007 -0.00022 0.00012 -0.00011 0.00021 -0.00009 0.00001 -0.00004 0.00008 -0.00013 0.00022 -0.00017 0.00002 -0.00001 -0.00005 -0.00006 -0.00006 0.00016 -0.00006 -0.00001 0.00004 0.00010 -0.00011 0.00004 0.00017 -0.00011 -0.00006 0.00006 -0.00001 -0.00005 0.00013 -0.00007 -0.00025 0.00007 0.00007 0.00007 -0.00118 -0.00145 0.00073 0.00056 0.00038 -0.00027 -0.00042 -0.00041 -0.00039 -0.00054 -0.00054 -0.00029 -0.00044 -0.00044 -0.00027 -0.00046 -0.00049 -0.00028 -0.00047 -0.00050 -0.00023 -0.00041 -0.00044 0.00040 0.00031 0.00038 0.00049 0.00040 0.00048 0.00055 0.00047 0.00054 0.00030 0.00061 0.00044 0.00075 0.00037 0.00068 -0.00004 -0.00031 0.00001 -0.00026 0.00002 -0.00025 -0.00018 0.00012 -0.00048 -0.00018 0.00189 0.00195 0.00179 0.00161 0.00168 0.00151 0.00128 0.00136 0.00143 0.00140 0.00148 0.00155 0.00155 0.00164 0.00171 0.00183 0.00172 0.00189 0.00176 0.00165 0.00182 0.00183 0.00172 0.00189 0.00060 0.00071 0.00060 0.00036 0.00048 0.00037 0.00050 0.00061 0.00050 0.00010 0.00005 0.00004 0.00004 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00007 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00004 -0.00006 0.00004 -0.00002 -0.00001 0.00001 0.00007 0.00000 0.00001 0.00001 0.00001 0.00003 0.00004 -0.00001 0.00020 0.00000 0.00004 0.00001 -0.00007 0.00003 -0.00001 -0.00004 0.00002 0.00004 0.00000 -0.00002 0.00000 0.00001 -0.00008 -0.00007 0.00001 0.00009 0.00004 -0.00001 -0.00011 0.00004 0.00001 0.00004 0.00004 0.00006 -0.00005 0.00000 0.00000 -0.00009 0.00009 -0.00013 0.00000 0.00019 -0.00003 -0.00001 -0.00002 0.00002 -0.00006 0.00003 0.00005 -0.00010 0.00005 0.00004 0.00006 0.00007 -0.00013 0.00008 -0.00013 0.00009 -0.00003 0.00001 -0.00005 -0.00001 0.00000 0.00011 -0.00005 0.00009 -0.00011 0.00000 -0.00004 -0.00005 0.00011 0.00059 0.00049 0.00056 -0.00004 -0.00002 -0.00006 0.00002 0.00004 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0.00014 -0.00010 0.00001 -0.00010 -0.00007 0.00000 0.00010 0.00010 -0.00002 0.00013 -0.00026 0.00012 -0.00011 0.00012 0.00000 -0.00011 -0.00004 0.00027 -0.00016 0.00021 -0.00019 0.00004 -0.00006 -0.00002 -0.00001 -0.00016 0.00021 -0.00001 0.00005 0.00011 -0.00003 -0.00003 -0.00009 0.00026 -0.00014 -0.00004 0.00000 -0.00002 -0.00005 0.00024 -0.00013 -0.00016 -0.00004 0.00006 0.00002 -0.00123 -0.00134 0.00131 0.00105 0.00093 -0.00030 -0.00044 -0.00047 -0.00037 -0.00050 -0.00054 -0.00030 -0.00043 -0.00046 -0.00028 -0.00042 -0.00042 -0.00027 -0.00042 -0.00042 -0.00025 -0.00040 -0.00040 0.00049 0.00048 0.00055 0.00058 0.00057 0.00064 0.00063 0.00062 0.00069 0.00047 0.00060 0.00052 0.00066 0.00056 0.00070 -0.00017 -0.00031 -0.00025 -0.00039 -0.00017 -0.00032 -0.00029 -0.00013 -0.00041 -0.00025 0.00296 0.00298 0.00277 0.00281 0.00283 0.00262 0.00178 0.00177 0.00176 0.00199 0.00198 0.00197 0.00220 0.00219 0.00218 0.00255 0.00247 0.00266 0.00232 0.00224 0.00243 0.00234 0.00226 0.00245 0.00130 0.00133 0.00117 0.00111 0.00113 0.00098 0.00130 0.00132 0.00117 2.69553 2.86222 2.91701 2.92128 2.09197 2.09427 2.91988 2.09177 2.09516 2.88082 2.09996 2.09227 2.88339 2.10189 2.09752 2.58257 2.86223 2.91354 2.91196 2.92368 2.09520 2.09636 2.08081 2.08616 2.08884 2.08702 2.08613 2.08597 2.08871 2.08405 2.09059 2.08638 2.10237 1.92396 1.93532 1.90570 1.91879 1.90900 1.87013 1.92376 1.93311 1.90368 1.92087 1.91304 1.86847 1.95461 1.90427 1.92814 1.92624 1.89112 1.85702 1.98651 1.91413 1.91917 1.89826 1.89956 1.84039 2.03957 2.07606 2.16143 2.11616 2.02276 2.14361 1.93172 1.78704 1.92000 1.94212 1.95209 1.92432 1.93079 1.93914 1.94067 1.85818 1.89290 1.89963 1.93105 1.91622 1.94674 1.89354 1.88809 1.88679 1.91967 1.92674 1.93291 1.88707 1.89746 1.89907 1.95340 1.92257 1.91686 1.88391 1.89434 1.89132 1.24831 -2.00734 0.68702 2.75847 -1.47905 -1.07900 3.07419 1.02210 3.07520 0.94520 -1.10689 1.01852 -1.11147 3.11962 0.81863 -1.31915 2.92840 2.95736 0.81959 -1.21605 -1.27691 2.86850 0.83286 0.77573 -1.35507 2.91199 2.91294 0.78214 -1.23398 -1.31973 2.83266 0.81653 2.73944 -0.28196 -1.41853 1.84326 0.60837 -2.41303 -0.23604 2.94309 1.90349 -1.20056 -2.38306 0.79607 -3.03694 0.06447 -0.01790 3.08351 0.91629 -1.14370 3.02078 -2.18712 2.03608 -0.08263 0.98101 3.07051 -1.12162 -0.99377 1.09573 -3.09640 3.12859 -1.06510 1.02596 0.99344 -1.08754 3.09122 3.05754 0.97656 -1.12787 -1.04912 -3.13010 1.04865 1.23935 -2.94781 -0.86595 -0.91486 1.18116 -3.02016 -3.08565 -0.98963 1.09223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000013 0.006891 0.001311 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.963267e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 8 3 4 13 14 5 15 16 6 17 18 7 19 20 7 9 10 11 12 21 22 23 24 25 26 27 28 29 30 31 32 1.4262 1.5146 1.5436 1.5459 1.107 1.1082 1.5452 1.1069 1.1087 1.5245 1.1113 1.1072 1.5258 1.1123 1.11 1.3666 1.5147 1.5418 1.5409 1.5471 1.1087 1.1094 1.1011 1.104 1.1054 1.1044 1.1039 1.1039 1.1053 1.1029 1.1063 1.1041 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 3 3 4 4 13 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 7 7 19 1 1 4 5 5 6 1 1 1 10 10 11 7 7 7 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 8 8 8 30 30 31 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 8 4 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 4 7 7 6 9 9 10 11 12 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 120.4562 110.2375 110.8868 109.1895 109.9333 109.3756 107.1531 110.2269 110.7564 109.0751 110.051 109.6135 107.0539 111.9924 109.1076 110.4747 110.3574 108.3585 106.3988 113.8241 109.6757 109.9603 108.7563 108.831 105.4476 116.8515 118.9646 123.834 121.2538 115.8888 122.8202 110.6857 102.3923 109.992 111.2841 111.8347 110.2663 110.6237 111.1079 111.1933 106.4666 108.4646 108.8288 110.6417 109.7884 111.5338 108.4935 108.1813 108.1103 109.9743 110.4022 110.7501 108.1212 108.7174 108.812 111.908 110.1628 109.8371 107.9424 108.5342 108.3631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 6 4 4 4 13 13 13 14 14 14 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 17 17 18 18 3 3 19 19 20 20 1 1 4 4 5 5 5 6 6 6 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 1 1 1 10 10 10 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 8 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 7 7 7 7 7 7 7 7 7 7 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 4 7 10 11 12 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 1 7 1 7 1 7 6 9 6 9 6 9 5 9 5 9 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 71.5938 -114.9354 39.2883 157.9885 -84.7968 -61.8046 176.1632 58.5886 176.2171 54.1849 -63.3897 58.3741 -63.6581 178.7673 46.9197 -75.5575 167.809 169.4601 46.983 -69.6505 -73.1468 164.376 47.7425 44.4176 -77.6675 166.8131 166.8658 44.7808 -70.7386 -75.6513 162.2637 46.7443 156.9316 -16.1897 -81.3054 105.5734 34.8248 -138.2965 -13.5147 168.6445 109.0765 -68.7643 -136.5295 45.6297 -173.987 3.7015 -1.0021 176.6863 52.3299 -65.6998 172.9191 -125.4736 116.4966 -4.8844 56.1056 175.8258 -64.3648 -57.053 62.6672 -177.5234 179.129 -61.1508 58.6585 56.7742 -62.4527 176.9615 175.0515 55.8245 -64.7612 -60.2442 -179.4711 59.9431 70.935 -168.9733 -49.6826 -52.481 67.6107 -173.0986 -176.8693 -56.7776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:9,10,11,12,3,2,5,4,7,6,8,1/E:(2,3,4)/CRV:9.3,10.3/rA:32OCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5s6;s1;s7;s8;s8;s8;s2;s2;s3;s3;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.747668 0.000000 4.235764 1.520707 0.000000 2.400547 1.526979 2.504422 0.000000 3.799498 2.510617 1.528686 2.958251 0.000000 1.379432 2.540855 2.871985 1.506229 2.499665 0.000000 2.416569 2.886828 2.558926 2.511937 1.515657 1.351095 0.000000 1.407114 4.549892 4.845888 3.144703 4.503215 2.318920 3.184895 0.000000 3.002071 4.372930 3.892566 3.930466 2.526947 2.537010 1.505394 3.589165 0.000000 2.383981 4.526911 4.339578 3.439484 3.914185 2.530394 2.840845 1.528056 3.141740 0.000000 2.367911 5.966974 6.238878 4.559875 5.672926 3.562863 4.227354 1.527180 4.139316 2.511857 0.000000 2.384036 4.684807 5.245017 3.219062 5.329640 3.104620 4.235490 1.527936 4.959833 2.516882 2.511561 0.000000 4.552012 1.095900 2.159752 2.160537 3.464865 3.464940 3.931649 5.214103 5.429918 5.211765 6.682983 5.051895 0.000000 4.063308 1.097366 2.152949 2.160354 2.762688 2.927504 3.152916 5.110016 4.511914 5.240960 6.404786 5.364076 1.762104 0.000000 5.287088 2.159814 1.095801 3.459850 2.160290 3.913791 3.477625 5.940693 4.682166 5.394656 7.323085 6.310947 2.484022 2.489019 0.000000 4.402634 2.152318 1.097515 2.755042 2.160491 3.150169 2.955518 4.693122 4.224196 3.971620 6.133538 4.956276 2.487632 3.059588 1.761726 0.000000 2.792555 2.115957 2.839677 1.091895 3.516112 2.139747 3.126360 3.040802 4.492186 3.191830 4.545705 2.738413 2.350175 3.017298 3.797308 2.659178 0.000000 2.563073 2.148457 3.438278 1.096311 3.868040 2.145549 3.301228 3.453424 4.601130 4.143662 4.710887 3.312223 2.549635 2.397095 4.276839 3.788476 1.763716 0.000000 4.360262 2.896349 2.154341 3.556358 1.097445 3.124205 2.130752 5.274530 2.840792 4.847763 6.339529 6.152676 3.854471 2.722727 2.386148 3.043482 4.307334 4.276389 0.000000 4.476115 3.434251 2.141330 3.849253 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13218 0.85951 0.93107 0.90354 0.98772 1.37145 1.13342 0.14173 0.46728 0.33850 1.17424 0.81423 0.72253 0.61803 0.87086 0.90558 0.90388 0.08746 0.15504 0.16925 1.17425 0.81424 0.72414 0.60761 0.91791 0.86463 0.89646 0.20627 0.05747 0.15826 1.17421 0.81413 0.72719 0.60381 0.88387 0.88994 0.92870 0.05165 0.15272 0.22221 1.17424 0.81417 0.72507 0.62756 0.88223 0.89262 0.91517 0.12788 0.12387 0.21203 1.17436 0.81383 0.75614 0.37259 0.77776 0.94128 0.83188 0.01808 0.04304 0.17971 1.17435 0.81395 0.74438 0.38690 0.88069 0.90202 0.80759 -0.08521 -0.09123 0.18645 1.17443 0.81396 0.75495 0.38096 0.83523 0.90415 0.79172 -0.02624 0.00985 0.01595 1.17417 0.81425 0.72459 0.72566 0.93653 0.88657 0.92277 0.25378 0.18072 0.22493 1.17420 0.81415 0.72570 0.70555 0.92174 0.92521 0.88904 0.21402 0.23169 0.20869 1.17422 0.81420 0.72792 0.69146 0.88721 0.91497 0.92473 0.16018 0.21404 0.21555 1.17422 0.81420 0.72872 0.68215 0.92427 0.87685 0.93012 0.20738 0.13232 0.24745 0.51996 0.27586 0.51853 0.26926 0.51993 0.26853 0.51917 0.27804 0.52220 0.27657 0.51499 0.25061 0.51716 0.26468 0.51797 0.27274 0.51331 0.25986 0.51455 0.27022 0.51334 0.23493 0.51915 0.21803 0.51499 0.26176 0.51432 0.24264 0.51267 0.25672 0.51388 0.26554 0.51391 0.28050 0.51909 0.26870 0.51437 0.27299 0.51184 0.25485 0.3993 -0.0404 1.6469 1.6951 -72.5171 -73.6743 -77.8061 0.1581 -1.7597 0.2651 2.1487 0.9915 -3.1403 0.1581 -1.7597 0.2651 4.0395 0.1973 -8.7907 4.0663 0.1720 -2.8650 4.4864 -1.3700 -5.2244 -0.7356 -1892.7864 -845.2265 -323.3243 6.5242 -6.2313 -2.8707 2.2505 1.6779 4.1871 -464.0436 -368.6403 -187.1678 -0.9132 4.4713 3.8437 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 0 148.1171 AuxInfo=1/0/N:9,10,11,12,3,2,5,4,7,6,8,1/E:(2,3,4)/CRV:9.3,10.3/rA:32OCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5s6;s1;s7;s8;s8;s8;s2;s2;s3;s3;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.818300 0.000000 4.310845 1.543613 0.000000 2.514411 1.545930 2.534473 0.000000 3.822640 2.533702 1.545189 3.007409 0.000000 1.426228 2.545392 2.885425 1.524471 2.521833 0.000000 2.406155 2.902122 2.573035 2.551799 1.525843 1.366625 0.000000 1.514615 4.760704 5.218908 3.277513 4.914761 2.553056 3.550501 0.000000 2.879515 4.397215 3.941487 3.957491 2.576934 2.530953 1.514659 3.909661 0.000000 2.514176 4.962353 5.026605 3.651656 4.754627 2.930449 3.581947 1.541817 3.902205 0.000000 2.381223 6.102544 6.525479 4.661871 5.969771 3.715276 4.478429 1.540920 4.354822 2.544886 0.000000 2.507974 4.884561 5.680573 3.347405 5.752554 3.309765 4.573153 1.547120 5.242532 2.558353 2.533686 0.000000 4.670315 1.107038 2.196987 2.186859 3.504006 3.492126 3.968500 5.427838 5.476243 5.589495 6.844905 5.279554 0.000000 4.048315 1.108247 2.176131 2.180574 2.751387 2.899468 3.126438 5.219880 4.483537 5.648565 6.405814 5.379983 1.782531 0.000000 5.368338 2.195258 1.106939 3.503655 2.187644 3.944766 3.509054 6.321409 4.755820 6.115178 7.615950 6.739239 2.513936 2.548784 0.000000 4.491980 2.174991 1.108710 2.752211 2.183341 3.140094 2.955689 5.101852 4.264113 4.623050 6.488103 5.529981 2.547496 3.088742 1.781684 0.000000 2.972072 2.179366 2.900543 1.111301 3.593483 2.176626 3.185714 3.226543 4.538915 3.284474 4.744425 3.086026 2.434254 3.081668 3.862952 2.680837 0.000000 2.620176 2.193899 3.492447 1.107184 3.924350 2.147812 3.333570 3.354749 4.601594 4.119301 4.608418 3.068901 2.597541 2.450413 4.353988 3.809546 1.776399 0.000000 4.355550 2.926752 2.186806 3.623958 1.112280 3.162232 2.157959 5.632539 2.898721 5.671630 6.560773 6.459188 3.886661 2.713556 2.432797 3.086082 4.401890 4.353728 0.000000 4.511312 3.488501 2.188747 3.916572 1.109968 3.312784 2.157212 5.439596 2.727215 4.999258 6.429991 6.411982 4.350322 3.811750 2.600126 2.441048 4.306308 4.908242 1.768300 0.000000 3.676470 4.778939 4.292564 4.597283 2.798616 3.283252 2.169441 4.866839 1.108721 4.993769 5.199473 6.144624 5.880115 4.633595 4.922055 4.818085 5.328754 5.166843 2.686298 2.941662 0.000000 3.627184 4.989560 4.250340 4.597082 2.905962 3.240234 2.176041 4.354291 1.109372 3.955287 4.785751 5.758096 6.013606 5.234460 5.014161 4.355539 4.981381 5.377169 3.390160 2.621860 1.776869 0.000000 2.415082 4.927867 4.740526 4.178762 3.519463 2.657865 2.170862 3.327878 1.101149 3.563467 3.454031 4.746148 5.987554 4.996459 5.643611 5.016331 4.732426 4.629483 3.840085 3.779228 1.793079 1.797707 0.000000 2.742918 5.269156 5.069527 4.127659 4.499258 3.076450 3.306935 2.189967 3.249891 1.103950 2.777969 3.518342 6.030782 5.884484 6.123583 4.712591 3.938177 4.720380 5.384270 4.562639 4.345798 3.098544 2.928075 0.000000 3.469459 5.920679 6.006265 4.579308 5.816452 4.005853 4.682019 2.180147 4.921663 1.105382 2.810606 2.812511 6.443718 6.656161 7.079017 5.494359 4.053669 4.957702 6.759848 5.996951 6.015776 4.873807 4.507643 1.792963 0.000000 2.822241 4.262791 4.263264 3.087801 4.266464 2.715639 3.374153 2.201585 4.051660 1.104419 3.513840 2.818983 4.777590 5.095748 5.321148 3.717002 2.502470 3.733602 5.273537 4.510716 5.126082 4.077028 3.995210 1.788659 1.789016 0.000000 2.571814 6.270364 6.879208 4.857131 6.323804 3.997382 4.831074 2.180666 4.731924 3.499924 1.103943 2.776675 7.007896 6.407907 7.937786 6.991387 5.108262 4.576751 6.768191 6.914611 5.416743 5.352472 3.780899 3.770669 3.831973 4.353746 0.000000 2.628526 6.362077 6.564582 5.049500 5.775427 3.838153 4.268694 2.186065 3.788268 2.764370 1.103860 3.498497 7.216483 6.624901 7.629354 6.555268 5.220863 5.160315 6.323452 6.101637 4.590060 4.108869 2.801272 2.538806 3.130790 3.778846 1.787522 0.000000 3.377440 6.942468 7.360972 5.451629 6.893738 4.640762 5.436717 2.191567 5.317647 2.842004 1.105299 2.786596 7.599334 7.334577 8.464656 7.201762 5.352502 5.383283 7.558703 7.291573 6.208142 5.614807 4.434815 3.184324 2.658952 3.858801 1.795409 1.796404 0.000000 2.873024 4.238936 5.085000 2.783617 5.433040 3.191910 4.487402 2.209791 5.426732 2.779018 3.507452 1.102870 4.463653 4.872694 6.096145 4.850513 2.267690 2.585091 6.197199 6.110347 6.332452 5.906295 5.143464 3.803665 3.103591 2.588324 3.806644 4.363144 3.791677 0.000000 3.462723 5.901131 6.634594 4.377779 6.719701 4.325826 5.525604 2.190304 6.079448 2.872993 2.754180 1.106309 6.225313 6.454337 7.696702 6.368062 3.958537 4.126861 7.480530 7.294837 7.029982 6.483792 5.510908 3.870095 2.682896 3.259203 3.092990 3.776356 2.547078 1.786611 0.000000 2.672706 5.038373 6.038417 3.560113 6.085721 3.590194 4.893794 2.184462 5.550798 3.507767 2.794997 1.104078 5.429249 5.329758 7.053877 6.069099 3.566113 2.957803 6.636414 6.869650 6.319887 6.231395 4.989861 4.348991 3.841002 3.796577 2.582322 3.799859 3.165385 1.791487 1.792349 0.000000 1.4862901 0.6150650 0.5025489 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= 159 159 159 160 160 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6073 LenP2D= 20651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.45D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -505.301081272407 -505.414439263460 -0.113357991054 -505.647243201564 -0.232803938104 -505.644135098467 0.003108103097 -505.655048744820 -0.010913646354 -505.655434210319 -0.000385465498 -505.655443689078 -0.000009478759 -505.655445725746 -0.000002036668 -505.655459515460 -0.000013789714 -505.655459843841 -0.000000328382 -505.655459832718 0.000000011124 -505.655459855622 -0.000000022904 -505.655459858375 -0.000000002753 -505.655459858561 -0.000000000186 -505.655459858568 -0.000000000006 -505.655459858584 -0.000000000016 -505.655459859 16 5.038607642383e+02 -2.755076828513e+03 9.560218595326e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137854. IVT= 97654 IEndB= 97654 NGot= 4160749568 MDV= 4077698275 LenX= 4077698275 LenY= 4077672234 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.57100977e-01 -1.58805558e-02 6.47955042e-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 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 0.009575278 0.016674568 -0.048458235 0.003010712 -0.001276534 -0.003607126 0.002834058 0.000592606 0.001643172 0.011730909 -0.002498716 -0.000518453 -0.000447753 -0.005000564 -0.001399183 0.035053536 -0.011379378 -0.010986973 0.005767281 0.008914872 -0.004404883 -0.022707248 -0.000567179 0.034076446 -0.003919298 -0.004349658 -0.006955633 -0.026390644 -0.000269619 0.035489116 -0.003443126 0.002759307 -0.004964090 -0.011500323 -0.010350195 0.007753075 0.002227240 -0.007134091 0.000804566 0.003209426 0.002012915 -0.006057385 0.007310949 0.000025404 0.001858151 -0.002985236 -0.002062389 0.006462397 -0.007484909 -0.006153231 0.007258905 -0.006356730 -0.002161583 -0.004412171 0.005947986 0.005043430 -0.004883168 0.000205850 0.007984111 0.004138112 0.006060928 0.005704063 -0.003073186 0.000662440 0.005376292 0.006852973 -0.005589977 -0.000892152 -0.001908047 0.005195797 0.004320510 -0.004839236 -0.007989329 -0.001971565 0.004273393 0.003790257 -0.001119003 -0.004416262 -0.001993197 -0.004426255 -0.004313398 0.002709058 0.005888648 0.000038383 -0.003449567 -0.001067748 0.004663635 0.006987816 -0.001889595 0.003228680 -0.006692668 -0.000638477 0.002475890 -0.001329517 -0.000088794 -0.005819467 0.048458235 0.010124364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -505.684773672506 -505.684789948686 -0.000016276179 -505.684789966538 -0.000000017852 -505.684789981759 -0.000000015222 -505.684789992269 -0.000000010510 -505.684789993577 -0.000000001308 -505.684789993586 -0.000000000008 -505.684789993597 -0.000000000011 -505.684789994 8 5.029154020564e+02 -2.702809699219e+03 9.305867693968e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137854. IVT= 97654 IEndB= 97654 NGot= 4160749568 MDV= 4077698275 LenX= 4077698275 LenY= 4077672234 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= 12880 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 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 -18.747377 -9.956474 -9.928181 -9.889382 -9.888214 -9.888002 -9.887220 -9.886333 -9.882046 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0.890439 0.912696 0.936244 0.946736 0.964744 0.976486 0.986328 0.996336 1.017074 1.059321 1.061791 1.083332 1.085604 1.099781 1.121084 1.128203 1.131974 1.142009 1.162879 1.172562 1.183791 1.213553 1.228467 1.248670 1.264540 1.296611 1.301150 1.335868 1.341256 1.430549 1.449914 1.805217 22.401441 22.507242 22.573824 22.619565 22.631784 22.646101 22.651600 22.660209 22.685495 22.690912 22.775770 41.607051 29.117053 15.962860 15.957213 15.956774 15.957677 15.955838 15.958223 15.958323 15.955706 15.955839 15.955764 15.956126 2.457659 1.400918 1.491444 1.426847 1.544277 1.346412 1.352129 1.460040 1.464662 1.425374 1.499476 1.301558 1.087705 1.060833 1.095353 1.070422 1.115620 1.021396 1.096138 1.048081 1.129479 1.033117 1.248850 1.238762 1.127935 1.082335 1.167033 1.358639 1.259381 1.283097 1.298626 1.372466 1.694671 2.166366 1.583206 1.551780 1.825934 1.155713 1.297615 1.046022 1.061240 1.064361 1.087660 1.108914 1.129161 1.204166 1.117433 1.133032 0.946257 1.107463 0.978374 0.948098 1.147044 1.187763 1.352219 1.225907 1.243515 1.293691 1.348521 1.307385 1.414920 1.221906 1.184537 1.445177 1.381055 1.368793 1.633964 1.410498 1.478248 1.207769 1.181333 1.229982 1.529884 1.211378 1.246289 1.593553 1.739517 1.871382 1.573456 1.721376 2.359665 2.013442 2.551079 2.127823 1.884402 1.812047 1.832937 2.192024 2.143808 1.829913 2.119440 1.946111 1.920404 2.597082 2.363040 1.733318 1.953586 2.738241 1.973260 2.196523 1.771808 2.387094 2.605517 2.994160 2.950019 2.921356 3.041192 2.997081 2.973980 2.995018 2.955183 3.078638 2.979148 2.746565 2.691259 2.595958 2.666261 2.683761 2.674585 2.654609 2.731492 2.696460 2.772654 2.770834 2.709831 2.929300 2.693357 2.818203 2.713413 2.698530 2.860291 2.853687 2.792791 2.794481 2.825420 5.422970 57.410796 57.417263 57.410105 57.407598 57.397573 57.375584 57.393886 57.391905 57.376645 57.390646 57.397988 105.841149 5.029154020564D+02 PT1512.700S Sat May 6 00:47:20 2017 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 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 -0.266395 -0.421106 -0.421246 -0.448423 -0.494823 0.091327 0.280115 0.345033 -0.843979 -0.809999 -0.724471 -0.717682 0.204177 0.212207 0.211541 0.202789 0.201228 0.234401 0.218160 0.209293 0.226825 0.215232 0.251725 0.262824 0.223258 0.243046 0.230615 0.220581 0.205587 0.212211 0.212642 0.233307 0.00000 -9.88800 -9.88722 -9.88633 -9.88205 -9.87977 -9.87713 -9.87255 -0.91755 -0.74822 -0.71690 -0.68148 -0.65156 -0.61915 -0.61527 -0.59787 -0.55181 -0.52153 -0.49615 -0.44020 -0.42191 -0.39944 -0.39843 -0.39396 -0.37905 -0.37536 -0.36922 -0.34984 -0.34608 -0.34205 -0.33022 -0.32234 -0.31766 -0.31601 -0.31333 -0.30204 -0.29554 -0.28112 -0.27488 -0.26943 -0.25557 -0.20264 -0.17189 0.00552 0.06627 0.07564 0.09539 0.10249 0.11490 0.11839 0.12070 0.12603 0.12908 0.13665 0.14619 0.15358 0.15690 0.16514 0.16593 0.17276 0.17545 0.17747 0.18467 0.19418 0.20038 0.20278 0.20498 0.21324 0.21691 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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 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 -18.74738 -9.95647 -9.92818 -9.88938 -9.88821 -9.88800 -9.88722 -9.88633 -9.88205 -9.87977 -9.87713 -9.87255 -0.91755 -0.74822 -0.71690 -0.68148 -0.65156 -0.61915 -0.61527 -0.59787 -0.55181 -0.52153 -0.49615 -0.44020 -0.42191 -0.39944 -0.39843 -0.39396 -0.37905 -0.37536 -0.36922 -0.34984 -0.34608 -0.34205 -0.33022 -0.32234 -0.31766 -0.31601 -0.31333 -0.30204 -0.29554 -0.28112 -0.27488 -0.26943 -0.25557 -0.20264 -0.17189 0.00552 0.06627 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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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13235 0.85939 0.93803 0.92692 0.95214 1.33692 1.13248 0.17906 0.47482 0.39868 1.17430 0.81424 0.72160 0.63950 0.85324 0.89675 0.90419 0.07670 0.15620 0.18060 1.17430 0.81427 0.72298 0.62680 0.90781 0.85311 0.89374 0.19219 0.05431 0.16908 1.17427 0.81417 0.72431 0.63604 0.87911 0.87757 0.91767 0.07780 0.14838 0.21112 1.17428 0.81419 0.72337 0.64812 0.87229 0.88594 0.90893 0.11848 0.12932 0.20659 1.17447 0.81393 0.75834 0.39091 0.75608 0.92511 0.82764 -0.01641 0.02378 0.19454 1.17439 0.81402 0.74506 0.41610 0.88174 0.89649 0.79126 -0.10469 -0.09151 0.22723 1.17460 0.81396 0.75282 0.44091 0.76381 0.88485 0.81209 0.01015 0.01253 0.01952 1.17420 0.81430 0.72233 0.73386 0.93794 0.87838 0.91155 0.25264 0.17911 0.21857 1.17424 0.81425 0.72630 0.69648 0.92021 0.92260 0.87083 0.20969 0.22843 0.15561 1.17426 0.81424 0.72734 0.69330 0.88143 0.90887 0.91774 0.16257 0.20641 0.21252 1.17426 0.81426 0.72699 0.69387 0.91829 0.86484 0.92672 0.19784 0.13244 0.23983 0.51498 0.28367 0.51322 0.28029 0.51508 0.28054 0.51376 0.28652 0.51338 0.29363 0.51113 0.26133 0.51106 0.27951 0.51238 0.28086 0.50831 0.27601 0.50843 0.28035 0.50750 0.23392 0.51025 0.25471 0.50937 0.27560 0.51106 0.26449 0.50910 0.26020 0.51027 0.26821 0.50991 0.29371 0.51415 0.26257 0.50916 0.28783 0.50901 0.26266 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 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 -0.330780 -0.417324 -0.408577 -0.460434 -0.481527 0.151610 0.249912 0.314760 -0.822871 -0.718639 -0.698680 -0.689336 0.201353 0.206492 0.204380 0.199724 0.192998 0.227541 0.209422 0.206759 0.215680 0.211220 0.258579 0.235037 0.215034 0.224454 0.230706 0.221518 0.196372 0.223271 0.203015 0.228332 0.00000 8.17909021e-03 -2.16858638e-01 5.62232594e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0208 -0.5512 1.4291 1.5318 -70.8960 -74.0764 -77.0202 0.9001 -2.1481 0.2395 3.1015 -0.0789 -3.0227 0.9001 -2.1481 0.2395 -4.4598 -3.3264 -18.6329 3.0479 -2.9009 -4.1398 0.9928 -3.2468 -6.3832 -1.0248 -2148.9451 -872.1803 -334.3307 -17.7506 20.0413 -32.6002 28.6276 40.1580 26.0706 -512.5651 -412.1638 -194.8984 6.0808 15.8954 -3.6591 0 -505.68479 4.952E-9 2.683E-5 2.3059162,-0.0586384,-2.2472778,0.669193,-1.5970259,0.1780676 C01 [X(C11H20O1)] 0.0081791 -0.2168586 0.5622326 @ -0.000065818 0.000070789 -0.000052674 -0.000021318 -0.000009570 -0.000001298 0.000019102 0.000022400 -0.000014817 -0.000016795 0.000008783 0.000017945 -0.000007252 0.000007274 0.000024413 0.000138368 -0.000063178 0.000025095 -0.000027926 0.000022805 -0.000006572 -0.000046578 -0.000060399 0.000073357 -0.000010277 0.000005400 0.000021597 0.000039588 0.000003645 -0.000084964 0.000014156 -0.000021334 -0.000008236 0.000024140 0.000017949 -0.000016789 0.000005612 0.000013498 -0.000009657 0.000004021 0.000001804 0.000004942 -0.000013135 0.000001888 0.000007579 -0.000006436 0.000003904 -0.000003639 0.000022412 0.000006505 -0.000023901 0.000010802 0.000009058 -0.000001288 -0.000004466 -0.000007961 0.000006798 0.000003616 -0.000006183 -0.000007663 -0.000018067 -0.000001716 -0.000004772 0.000010708 -0.000011751 -0.000008775 0.000010262 0.000001380 0.000001476 -0.000024336 -0.000008168 0.000011174 0.000004898 -0.000007408 0.000018514 -0.000016560 0.000004401 0.000017404 -0.000014314 0.000004916 0.000009757 0.000000255 -0.000009399 -0.000003717 0.000001591 0.000004552 0.000003954 -0.000028446 -0.000002380 -0.000008586 0.000008005 -0.000002449 0.000004756 0.000004186 0.000000943 0.000008588 148.1171 AuxInfo=1/0/N:9,10,11,12,3,2,5,4,7,6,8,1/E:(2,3,4)/CRV:9.3,10.3/rA:32OCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5s6;s1;s7;s8;s8;s8;s2;s2;s3;s3;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000038566 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:9,10,11,12,3,2,5,4,7,6,8,1/E:(2,3,4)/CRV:9.3,10.3/rA:32OCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5s6;s1;s7;s8;s8;s8;s2;s2;s3;s3;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26942.inp" -scrdir="/scratch/" chk=000038566-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 000038566 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 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 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 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 (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| 0.000285 0.000064 0.104858 0.030620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.528082e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 763.6227131044 160 368 160 47 47 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 32 32 32 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 0 148.1171 AuxInfo=1/0/N:9,10,11,12,3,2,5,4,7,6,8,1/E:(2,3,4)/CRV:9.3,10.3/rA:32OCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5s6;s1;s7;s8;s8;s8;s2;s2;s3;s3;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.818301 0.000000 4.310845 1.543612 0.000000 2.514411 1.545930 2.534473 0.000000 3.822641 2.533702 1.545189 3.007410 0.000000 1.426229 2.545391 2.885425 1.524471 2.521833 0.000000 2.406155 2.902122 2.573035 2.551799 1.525843 1.366624 0.000000 1.514616 4.760705 5.218909 3.277514 4.914762 2.553057 3.550502 0.000000 2.879515 4.397214 3.941486 3.957490 2.576933 2.530952 1.514659 3.909661 0.000000 2.514176 4.962353 5.026605 3.651656 4.754627 2.930449 3.581947 1.541817 3.902205 0.000000 2.381223 6.102544 6.525479 4.661872 5.969771 3.715277 4.478429 1.540920 4.354823 2.544886 0.000000 2.507974 4.884561 5.680573 3.347405 5.752554 3.309765 4.573153 1.547120 5.242532 2.558352 2.533686 0.000000 4.670315 1.107038 2.196987 2.186859 3.504007 3.492126 3.968500 5.427838 5.476243 5.589495 6.844905 5.279554 0.000000 4.048315 1.108247 2.176131 2.180574 2.751387 2.899468 3.126438 5.219881 4.483536 5.648565 6.405814 5.379983 1.782532 0.000000 5.368338 2.195257 1.106938 3.503655 2.187644 3.944765 3.509053 6.321409 4.755819 6.115178 7.615950 6.739238 2.513936 2.548783 0.000000 4.491981 2.174991 1.108711 2.752211 2.183341 3.140094 2.955689 5.101852 4.264112 4.623051 6.488103 5.529981 2.547496 3.088742 1.781684 0.000000 2.972073 2.179367 2.900543 1.111301 3.593483 2.176627 3.185714 3.226544 4.538915 3.284474 4.744425 3.086026 2.434254 3.081668 3.862951 2.680837 0.000000 2.620176 2.193899 3.492448 1.107184 3.924350 2.147812 3.333570 3.354750 4.601594 4.119301 4.608418 3.068901 2.597541 2.450413 4.353988 3.809546 1.776400 0.000000 4.355551 2.926752 2.186806 3.623958 1.112280 3.162232 2.157960 5.632539 2.898721 5.671631 6.560774 6.459189 3.886661 2.713556 2.432796 3.086081 4.401890 4.353728 0.000000 4.511312 3.488501 2.188747 3.916572 1.109968 3.312784 2.157213 5.439597 2.727215 4.999259 6.429991 6.411982 4.350322 3.811750 2.600126 2.441048 4.306308 4.908243 1.768300 0.000000 3.676470 4.778939 4.292564 4.597284 2.798616 3.283251 2.169442 4.866840 1.108721 4.993770 5.199473 6.144624 5.880115 4.633595 4.922054 4.818085 5.328755 5.166843 2.686299 2.941662 0.000000 3.627185 4.989560 4.250340 4.597083 2.905962 3.240234 2.176042 4.354291 1.109373 3.955288 4.785752 5.758097 6.013607 5.234460 5.014161 4.355539 4.981381 5.377170 3.390161 2.621861 1.776870 0.000000 2.415083 4.927868 4.740526 4.178763 3.519463 2.657865 2.170862 3.327878 1.101149 3.563467 3.454031 4.746149 5.987554 4.996459 5.643611 5.016331 4.732426 4.629484 3.840086 3.779229 1.793080 1.797707 0.000000 2.742918 5.269156 5.069527 4.127659 4.499258 3.076450 3.306935 2.189967 3.249892 1.103951 2.777970 3.518342 6.030782 5.884484 6.123583 4.712591 3.938177 4.720381 5.384271 4.562639 4.345798 3.098544 2.928074 0.000000 3.469460 5.920679 6.006266 4.579308 5.816452 4.005853 4.682020 2.180147 4.921663 1.105382 2.810607 2.812511 6.443718 6.656162 7.079017 5.494359 4.053670 4.957703 6.759848 5.996952 6.015776 4.873807 4.507643 1.792963 0.000000 2.822242 4.262791 4.263265 3.087801 4.266464 2.715640 3.374153 2.201585 4.051660 1.104419 3.513841 2.818983 4.777590 5.095748 5.321148 3.717002 2.502470 3.733602 5.273537 4.510716 5.126082 4.077028 3.995210 1.788659 1.789015 0.000000 2.571813 6.270364 6.879207 4.857130 6.323804 3.997382 4.831074 2.180665 4.731923 3.499923 1.103943 2.776675 7.007895 6.407907 7.937786 6.991387 5.108262 4.576751 6.768191 6.914611 5.416742 5.352471 3.780899 3.770669 3.831973 4.353746 0.000000 2.628526 6.362078 6.564582 5.049501 5.775427 3.838153 4.268694 2.186065 3.788268 2.764370 1.103861 3.498498 7.216483 6.624901 7.629354 6.555268 5.220864 5.160315 6.323452 6.101637 4.590060 4.108869 2.801271 2.538806 3.130790 3.778846 1.787521 0.000000 3.377440 6.942468 7.360972 5.451629 6.893738 4.640763 5.436716 2.191566 5.317647 2.842003 1.105298 2.786596 7.599334 7.334578 8.464656 7.201762 5.352502 5.383283 7.558703 7.291573 6.208142 5.614807 4.434815 3.184323 2.658953 3.858800 1.795409 1.796404 0.000000 2.873024 4.238937 5.085001 2.783617 5.433040 3.191910 4.487402 2.209792 5.426732 2.779018 3.507452 1.102870 4.463653 4.872695 6.096145 4.850514 2.267690 2.585091 6.197199 6.110347 6.332452 5.906295 5.143465 3.803665 3.103592 2.588324 3.806644 4.363145 3.791677 0.000000 3.462723 5.901132 6.634595 4.377779 6.719700 4.325826 5.525604 2.190303 6.079448 2.872992 2.754180 1.106309 6.225312 6.454337 7.696701 6.368062 3.958537 4.126862 7.480530 7.294837 7.029981 6.483792 5.510908 3.870094 2.682896 3.259202 3.092991 3.776355 2.547077 1.786611 0.000000 2.672705 5.038373 6.038417 3.560112 6.085721 3.590194 4.893793 2.184462 5.550797 3.507766 2.794996 1.104078 5.429248 5.329758 7.053877 6.069099 3.566113 2.957803 6.636414 6.869649 6.319887 6.231394 4.989860 4.348991 3.841002 3.796577 2.582322 3.799859 3.165385 1.791486 1.792350 0.000000 C11H20O 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 0 148.1171 AuxInfo=1/0/N:9,10,11,12,3,2,5,4,7,6,8,1/E:(2,3,4)/CRV:9.3,10.3/rA:32OCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5s6;s1;s7;s8;s8;s8;s2;s2;s3;s3;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4862902 0.6150650 0.5025488 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= 6328 NPrTT= 31188 LenC2= 6073 LenP2D= 20651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.45D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -505.349949431519 -505.454780562992 -0.104831131473 -505.673601829590 -0.218821266598 -505.672897726951 0.000704102639 -505.684316821749 -0.011419094798 -505.684673639942 -0.000356818193 -505.684689493648 -0.000015853706 -505.684692666291 -0.000003172643 -505.684734771013 -0.000042104722 -505.684734914616 -0.000000143604 -505.684734917776 -0.000000003160 -505.684734941634 -0.000000023858 -505.684734942254 -0.000000000620 -505.684734942374 -0.000000000120 -505.684734942376 -0.000000000001 -505.684734942 15 5.029156173701e+02 -2.702809930968e+03 9.305868655512e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138126. IVT= 97926 IEndB= 97926 NGot= 4160749568 MDV= 4077698003 LenX= 4077698003 LenY= 4077671962 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749084 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049456. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.36D-15 1.01D-09 XBig12= 1.46D+02 6.60D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.36D-15 1.01D-09 XBig12= 2.74D+01 1.86D+00. 96 vectors produced by pass 2 Test12= 5.36D-15 1.01D-09 XBig12= 3.81D-02 2.13D-02. 96 vectors produced by pass 3 Test12= 5.36D-15 1.01D-09 XBig12= 3.57D-06 2.50D-04. 39 vectors produced by pass 4 Test12= 5.36D-15 1.01D-09 XBig12= 2.25D-10 1.03D-06. 3 vectors produced by pass 5 Test12= 5.36D-15 1.01D-09 XBig12= 8.36D-15 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 426 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.531 8.340 125.455 1.629 1.198 96.121 216.473 28.899 207.475 4.271 3.199 164.497 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1085S Sat May 6 00:49:56 2017 -18.74738 -9.95647 -9.92817 -9.88937 -9.88821 -9.88799 -9.88721 -9.88633 -9.88205 -9.87977 -9.87713 -9.87255 -0.91755 -0.74821 -0.71689 -0.68148 -0.65155 -0.61915 -0.61528 -0.59787 -0.55181 -0.52153 -0.49614 -0.44020 -0.42190 -0.39944 -0.39843 -0.39396 -0.37904 -0.37536 -0.36922 -0.34984 -0.34608 -0.34205 -0.33022 -0.32234 -0.31766 -0.31601 -0.31333 -0.30204 -0.29554 -0.28112 -0.27488 -0.26943 -0.25557 -0.20264 -0.17189 0.00553 0.06628 0.07564 0.09540 0.10249 0.11490 0.11839 0.12069 0.12603 0.12908 0.13664 0.14619 0.15357 0.15690 0.16514 0.16593 0.17276 0.17545 0.17746 0.18467 0.19418 0.20038 0.20278 0.20496 0.21324 0.21691 0.21960 0.23057 0.23632 0.24286 0.24654 0.25436 0.27448 0.27757 0.28365 0.29012 0.29822 0.31273 0.32288 0.33670 0.34044 0.34551 0.37097 0.37444 0.37680 0.37938 0.38520 0.40112 0.40678 0.41730 0.42154 0.44750 0.46062 0.48114 0.49167 0.50650 0.51023 0.51078 0.52715 0.53969 0.58672 0.59557 0.61723 0.64429 0.68681 0.72325 0.79547 0.83246 0.87535 0.89044 0.91270 0.93624 0.94675 0.96474 0.97649 0.98633 0.99634 1.01707 1.05933 1.06179 1.08333 1.08560 1.09978 1.12107 1.12820 1.13197 1.14201 1.16288 1.17257 1.18379 1.21354 1.22846 1.24866 1.26453 1.29662 1.30115 1.33586 1.34125 1.43054 1.44993 1.80521 22.40145 22.50724 22.57383 22.61957 22.63178 22.64610 22.65160 22.66021 22.68550 22.69092 22.77578 41.60705 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 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 -0.330802 -0.417299 -0.408646 -0.460525 -0.481375 0.151815 0.249744 0.314624 -0.822867 -0.718590 -0.698706 -0.689245 0.201355 0.206468 0.204386 0.199713 0.192988 0.227548 0.209407 0.206745 0.215684 0.211236 0.258584 0.235032 0.215024 0.224446 0.230716 0.221528 0.196387 0.223282 0.203011 0.228331 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.330802 -0.009476 -0.004546 -0.039989 -0.065223 0.151815 0.249744 0.314624 -0.137363 -0.044087 -0.050074 -0.034621 0.00000 -2.43812835e-02 -2.66396302e-01 5.40096666e-01 1.45530820e+02 8.34018894e+00 1.25455191e+02 1.62883144e+00 1.19807986e+00 9.61213640e+01 -14.9105 -14.3212 -0.0006 -0.0006 -0.0005 3.3877 31.3112 55.7006 95.4537 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6203 55.5928 95.4495 132.1515 136.7077 167.1518 178.0062 222.6257 231.1569 253.3844 267.5557 300.8777 318.2614 343.1323 367.2148 379.7434 421.6599 446.1419 457.7986 478.1609 546.6201 634.3023 662.0938 729.4609 804.3922 825.0324 867.0408 882.5564 904.5985 907.0209 915.8209 931.6118 943.9218 1008.3801 1020.7932 1021.2568 1025.2718 1077.4608 1088.1528 1102.4590 1129.7092 1143.5520 1166.0137 1182.2385 1221.9683 1241.6619 1242.9333 1261.4967 1266.6896 1329.5105 1336.5517 1343.3016 1348.5912 1372.9779 1374.6091 1381.8247 1397.2293 1444.5489 1454.2317 1455.9434 1459.9815 1461.4858 1464.6572 1467.6794 1469.9360 1473.5350 1474.5198 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