Gaussian 09 GINC-KIMIK2019 CBGUSER 000251662 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:13,7,5,6,12,10,3,4,8,11,9,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,10.3,11.3/rA:30ONCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s9;s1;s10s11;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6560.inp" -scrdir="/scratch/" chk=000251662.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251662 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 13 13 13 9 11 3 4 8 5 14 15 6 16 17 7 18 19 7 20 21 22 23 9 24 25 10 12 26 12 13 27 28 29 30 1.4084 1.4086 1.5003 1.5024 1.5034 1.5376 1.1131 1.1106 1.5378 1.111 1.1119 1.5333 1.1092 1.1046 1.5334 1.1045 1.1092 1.1061 1.1054 1.4853 1.119 1.115 1.371 1.4433 1.0709 1.3714 1.4687 1.0706 1.1031 1.0997 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 4 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 7 7 20 5 5 5 6 6 22 2 2 2 9 9 24 1 1 8 9 9 12 1 1 12 10 10 11 11 11 11 28 28 29 1 2 2 2 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 11 4 8 8 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 9 24 25 24 25 25 8 10 10 12 26 26 12 13 13 11 27 27 28 29 30 29 30 30 105.6837 111.1359 111.1046 109.4804 109.8546 107.5996 112.8263 109.1537 110.0285 107.2604 109.7429 112.8465 107.7386 109.8685 109.2783 107.2641 111.2368 109.1499 109.6259 109.5768 110.6452 106.4811 111.0841 109.6719 109.2085 110.6651 109.5549 106.5412 109.7131 110.2477 110.1974 110.2589 110.1905 106.1831 110.6175 107.8293 113.5236 108.5073 109.3892 106.7803 114.1023 110.1461 135.7236 107.0383 128.0616 124.8999 110.1694 114.1586 135.672 106.9611 125.0636 127.9753 111.2462 111.6436 111.5101 107.6723 106.7732 107.7621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 24 24 25 25 1 1 8 8 9 9 26 26 1 1 13 13 1 1 1 12 12 12 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 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 9 9 11 11 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 8 10 12 13 5 14 15 5 14 15 6 16 17 6 16 17 9 24 25 9 24 25 7 18 19 7 18 19 7 18 19 7 20 21 7 20 21 7 20 21 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 5 22 23 1 10 1 10 1 10 12 26 12 26 11 27 11 27 10 27 10 27 28 29 30 28 29 30 -178.7563 -0.3746 0.263 -179.7371 -59.476 -178.195 63.6895 178.3529 59.6339 -58.4816 59.7043 -63.1863 178.5918 -177.1868 59.9226 -58.2994 -69.6778 171.8156 53.7319 167.1949 48.6882 -69.3955 57.2479 -63.7822 179.9434 175.0056 53.9755 -62.2989 -67.5469 171.423 55.1487 -57.6519 179.6983 63.2922 66.981 -55.6689 -172.0749 -175.5865 61.7637 -54.6424 -55.241 66.3745 -176.7387 65.5385 -172.846 -55.9592 -177.3477 -55.7322 61.1546 55.4446 -66.1642 176.9465 177.5187 55.9099 -60.9794 -65.2954 173.0958 56.2064 -93.5483 88.6281 24.5451 -153.2784 140.6848 -37.1387 0.3409 -179.5023 178.2247 -1.6185 -0.1706 179.7869 179.6789 -0.3636 -0.062 179.9822 179.9382 -0.0177 58.1987 178.5099 -60.882 -121.8015 -1.4902 119.1179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 31699 LenC2= 5879 LenP2D= 19831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.69D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00384 0.00488 0.00542 0.00745 0.00962 0.01230 0.01573 0.01699 0.01846 0.02114 0.02144 0.02840 0.03608 0.04023 0.04258 0.04423 0.04665 0.04794 0.04894 0.05003 0.05455 0.05824 0.06078 0.06391 0.06613 0.07397 0.07568 0.07877 0.07963 0.07992 0.08404 0.08851 0.08916 0.09149 0.10314 0.11955 0.12318 0.12571 0.14314 0.15151 0.15840 0.15997 0.16006 0.16046 0.16105 0.19012 0.21078 0.22244 0.23071 0.23165 0.24387 0.27523 0.27708 0.28295 0.28616 0.29066 0.30999 0.31627 0.31995 0.32048 0.32248 0.32324 0.32426 0.32521 0.32682 0.32700 0.33064 0.33095 0.33148 0.33184 0.33347 0.33466 0.33714 0.33953 0.34887 0.35976 0.37136 0.37909 0.39994 0.41136 0.45665 0.47470 0.52455 RFO step: Lambda=-7.40370222D-07. 1 2 3 0.00262220 0.00000304 0.00000000 0.00000236 0.00000170 0.00000170 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 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 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 2.67635 2.67134 2.80352 2.80513 2.81221 2.91368 2.08777 2.12560 2.91432 2.12505 2.09170 2.92130 2.09186 2.09239 2.92111 2.09256 2.09205 2.09796 2.09116 2.82981 2.09312 2.11876 2.61912 2.74034 2.05729 2.62026 2.82352 2.05657 2.08971 2.08333 2.09005 1.87328 1.95058 1.96530 1.94155 1.93538 1.89069 1.93487 1.92549 1.90508 1.87132 1.93764 1.94030 1.89070 1.90133 1.92060 1.87218 1.93325 1.89569 1.90902 1.91196 1.93277 1.88001 1.93347 1.90913 1.89625 1.93311 1.91082 1.87991 1.91940 1.90799 1.93111 1.90905 1.92882 1.86658 1.99160 1.87030 1.95235 1.91001 1.86843 1.86740 2.05176 1.89930 2.33171 1.87677 2.19420 2.21222 1.90286 2.03451 2.34581 1.87253 2.21456 2.19608 1.94529 1.91780 1.94733 1.88893 1.87378 1.88862 -3.12257 -0.00798 0.00806 -3.13531 -1.02667 3.14117 1.09243 3.05619 0.94084 -1.10790 1.02422 -1.09537 3.13492 -3.04569 1.11790 -0.93499 -1.10957 3.05629 1.01482 2.96844 0.85111 -1.19036 0.98670 -1.11385 3.12183 3.08142 0.98087 -1.06664 -1.14982 3.03282 0.98531 -0.98056 -3.11633 1.11907 1.16171 -0.97406 -3.02184 -3.07354 1.07387 -0.97392 -0.94538 1.15082 -3.08112 1.14545 -3.04154 -0.99030 -3.06659 -0.97039 1.08085 0.94189 -1.15368 3.07899 3.06362 0.96805 -1.08247 -1.14904 3.03858 0.98806 -1.21757 1.95932 0.87762 -2.22867 2.89560 -0.21069 0.00489 -3.13751 3.11343 -0.02898 0.00010 3.13882 -3.14068 -0.00196 -0.00506 3.13936 3.13874 -0.00002 1.03559 3.12944 -1.05897 -2.10834 -0.01450 2.08028 -0.00003 0.00009 0.00006 -0.00013 0.00001 -0.00004 -0.00005 0.00013 0.00000 0.00010 -0.00002 0.00001 0.00000 -0.00003 0.00004 -0.00004 0.00001 0.00000 -0.00002 -0.00009 -0.00001 0.00003 0.00006 -0.00020 0.00000 0.00005 0.00004 0.00001 -0.00004 0.00000 -0.00003 -0.00015 0.00001 0.00007 -0.00009 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00010 0.00000 -0.00005 -0.00006 -0.00003 0.00005 -0.00006 0.00010 -0.00004 -0.00001 -0.00003 0.00004 0.00006 -0.00008 0.00001 0.00000 0.00004 -0.00003 -0.00006 -0.00008 -0.00003 0.00006 0.00006 0.00006 0.00005 0.00006 -0.00010 -0.00007 -0.00002 -0.00003 -0.00003 0.00005 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00007 0.00000 -0.00004 0.00003 0.00010 0.00004 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00005 0.00003 0.00003 0.00005 -0.00003 -0.00003 0.00006 0.00006 -0.00002 -0.00002 -0.00007 -0.00003 -0.00004 0.00000 -0.00005 0.00002 0.00002 -0.00006 0.00003 0.00000 0.00004 0.00001 0.00004 -0.00004 -0.00003 0.00000 0.00009 0.00004 -0.00001 -0.00001 0.00004 0.00003 0.00001 0.00005 0.00013 -0.00001 0.00005 -0.00002 -0.00004 -0.00001 0.00000 -0.00007 0.00000 0.00012 -0.00005 0.00004 -0.00004 0.00004 -0.00003 0.00004 0.00001 0.00001 -0.00003 0.00006 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2.12596 2.91428 2.12529 2.09161 2.92140 2.09184 2.09235 2.92126 2.09247 2.09206 2.09796 2.09111 2.82966 2.09304 2.11883 2.61916 2.74004 2.05734 2.62029 2.82369 2.05663 2.08962 2.08334 2.08997 1.87293 1.95024 1.96505 1.94079 1.93556 1.89084 1.93452 1.92562 1.90499 1.87131 1.93763 1.93984 1.89082 1.90135 1.92085 1.87225 1.93319 1.89568 1.90903 1.91189 1.93269 1.88022 1.93336 1.90902 1.89636 1.93297 1.91084 1.88015 1.91943 1.90790 1.93107 1.90896 1.92880 1.86680 1.99202 1.87050 1.95183 1.90955 1.86829 1.86791 2.05159 1.89957 2.33159 1.87672 2.19427 2.21219 1.90295 2.03412 2.34612 1.87259 2.21452 2.19607 1.94502 1.91743 1.94708 1.88920 1.87418 1.88887 -3.12046 -0.00622 0.00537 -3.13701 -1.02687 3.14061 1.09200 3.05750 0.94179 -1.10682 1.02466 -1.09464 3.13575 -3.04646 1.11742 -0.93538 -1.11137 3.05465 1.01273 2.96790 0.85074 -1.19119 0.98658 -1.11383 3.12158 3.08169 0.98127 -1.06650 -1.14955 3.03322 0.98545 -0.98106 -3.11651 1.11860 1.16066 -0.97480 -3.02287 -3.07435 1.07337 -0.97470 -0.94511 1.15094 -3.08082 1.14562 -3.04151 -0.99009 -3.06625 -0.97019 1.08123 0.94193 -1.15348 3.07898 3.06336 0.96794 -1.08277 -1.14907 3.03870 0.98798 -1.21763 1.95970 0.87777 -2.22809 2.89604 -0.20982 0.00467 -3.13850 3.11279 -0.03039 -0.00134 3.13912 -3.14133 -0.00086 -0.00252 3.14019 3.14006 -0.00042 1.03622 3.12999 -1.05850 -2.10642 -0.01264 2.08205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000042 0.009397 0.002622 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.272772e-06 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 13 13 13 9 11 3 4 8 5 14 15 6 16 17 7 18 19 7 20 21 22 23 9 24 25 10 12 26 12 13 27 28 29 30 1.4163 1.4136 1.4836 1.4844 1.4882 1.5419 1.1048 1.1248 1.5422 1.1245 1.1069 1.5459 1.107 1.1072 1.5458 1.1073 1.1071 1.1102 1.1066 1.4975 1.1076 1.1212 1.386 1.4501 1.0887 1.3866 1.4941 1.0883 1.1058 1.1025 1.106 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 9 3 3 4 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 7 7 20 5 5 5 6 6 22 2 2 2 9 9 24 1 1 8 9 9 12 1 1 12 10 10 11 11 11 11 28 28 29 1 2 2 2 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 11 4 8 8 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 9 24 25 24 25 25 8 10 10 12 26 26 12 13 13 11 27 27 28 29 30 29 30 30 107.3313 111.7598 112.6037 111.2429 110.8893 108.3286 110.8601 110.3225 109.1529 107.2189 111.0189 111.1707 108.329 108.9382 110.0422 107.268 110.767 108.615 109.3786 109.5474 110.7396 107.7164 110.7795 109.3849 108.6473 110.7591 109.4818 107.7112 109.9738 109.32 110.6447 109.3803 110.513 106.9474 114.1105 107.1601 111.8616 109.4355 107.053 106.9943 117.557 108.8218 133.597 107.5308 125.7182 126.751 109.0257 116.569 134.4052 107.2883 126.8851 125.8263 111.4568 109.882 111.5739 108.2277 107.3595 108.2097 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 11 11 9 9 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 24 24 25 25 1 1 8 8 9 9 26 26 1 1 13 13 1 1 1 12 12 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 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 11 11 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 8 10 12 13 5 14 15 5 14 15 6 16 17 6 16 17 9 24 25 9 24 25 7 18 19 7 18 19 7 18 19 7 20 21 7 20 21 7 20 21 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 5 22 23 1 10 1 10 1 10 12 26 12 26 11 27 11 27 10 27 10 27 28 29 30 28 29 -178.9099 -0.4572 0.4616 -179.6398 -58.8238 179.9757 62.5916 175.1069 53.9064 -63.4777 58.6836 -62.7599 179.6179 -174.5053 64.0512 -53.571 -63.5736 175.1124 58.1447 170.0789 48.7649 -68.2028 56.5337 -63.8187 178.8676 176.5521 56.1997 -61.114 -65.8798 173.7678 56.4541 -56.1818 -178.5525 64.118 66.5614 -55.8094 -173.1389 -176.1011 61.5281 -55.8014 -54.1662 65.9374 -176.5351 65.6292 -174.2672 -56.7397 -175.7028 -55.5992 61.9283 53.9661 -66.1009 176.4129 175.5323 55.4653 -62.0209 -65.8351 174.0979 56.6117 -69.7616 112.2609 50.2841 -127.6934 165.9057 -12.0718 0.2804 -179.766 178.3861 -1.6603 0.0055 179.8409 -179.9475 -0.112 -0.2901 179.8722 179.8368 -0.0009 59.3348 179.3036 -60.6747 -120.7993 -0.8305 -DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 162.12379999999996 AuxInfo=1/0/N:13,7,5,6,12,10,3,4,8,11,9,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,10.3,11.3/rA:30ONCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s9;s1;s10s11;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.250237 0.000000 4.101784 1.500344 0.000000 4.424169 1.502367 2.476628 0.000000 5.254892 2.486443 1.537630 2.927840 0.000000 5.510139 2.486489 2.928773 1.537759 2.507642 0.000000 6.088548 2.936871 2.534419 2.532265 1.533294 1.533358 0.000000 2.428659 1.503387 2.477006 2.454326 3.832422 3.816797 4.341095 0.000000 1.408422 2.457427 3.021233 3.763862 4.383036 4.928956 5.273425 1.485317 0.000000 2.278890 3.436470 3.440289 4.839701 4.790802 5.887874 5.927029 2.646081 1.370987 0.000000 1.408642 4.391057 4.927677 5.702083 6.047695 6.698130 7.094931 3.618550 2.245120 2.262476 0.000000 2.279728 4.507685 4.644332 5.934275 5.839478 6.919710 7.042668 3.742272 2.263280 1.443334 1.371395 0.000000 2.415535 5.533721 6.208743 6.737953 7.194525 7.657394 8.189018 4.835881 3.603193 3.725051 1.468706 2.630496 0.000000 3.714669 2.121292 1.113080 3.423331 2.174019 3.915783 3.490705 2.691517 2.638833 2.684404 4.256872 3.790777 5.570947 0.000000 4.722263 2.185691 1.110585 2.802705 2.183441 3.389483 2.847773 2.761735 3.458394 3.732570 5.535330 5.092634 6.904055 1.790511 0.000000 5.031334 2.188047 2.799684 1.111000 3.380875 2.181811 2.838204 2.744482 4.175169 5.144684 6.291091 6.380089 7.424933 3.808685 2.670107 0.000000 4.301335 2.124024 3.423143 1.111947 3.917561 2.174903 3.489597 2.653343 3.945424 5.195547 5.674179 6.138896 6.539561 4.231916 3.808283 1.789974 0.000000 5.078224 2.756108 2.171112 3.347634 1.109238 2.791690 2.172825 4.133798 4.462388 4.895534 5.787168 5.716460 6.780251 2.458774 3.091262 4.065454 4.143577 0.000000 6.019108 3.443566 2.173813 3.930468 1.104619 3.476592 2.183004 4.641857 5.048619 5.193193 6.652760 6.246448 7.848722 2.518215 2.483960 4.206215 4.967416 1.773644 0.000000 6.401933 3.444569 3.933242 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26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.13241 0.85923 0.96031 0.89479 1.06468 1.16582 1.18943 0.24771 0.37841 0.35602 1.15957 0.83068 0.84284 0.78657 0.89804 1.11946 0.94483 0.09032 0.31192 0.09159 1.17434 0.81418 0.73062 0.63195 0.92262 0.91159 0.79368 0.14281 0.15616 0.08307 1.17435 0.81420 0.73193 0.62439 0.82785 0.89388 0.90119 0.07005 0.14981 0.17489 1.17428 0.81423 0.72369 0.62290 0.86252 0.89146 0.91188 0.06293 0.16490 0.17623 1.17428 0.81422 0.72397 0.62154 0.88917 0.89749 0.87874 0.12094 0.15691 0.11914 1.17428 0.81428 0.72452 0.60622 0.88569 0.91180 0.86691 0.14583 0.19440 0.07535 1.17429 0.81413 0.72864 0.68528 0.83092 0.87449 0.94910 0.05343 0.15982 0.22697 1.17441 0.81394 0.77095 0.31589 0.88370 0.83702 0.81643 -0.07352 0.11104 0.00107 1.17429 0.81418 0.74863 0.49744 0.87454 0.84419 0.93956 0.08484 0.23778 0.19306 1.17443 0.81405 0.77405 0.29061 0.77030 0.85026 0.91270 -0.04138 0.13010 -0.01487 1.17429 0.81421 0.74756 0.49092 0.89996 0.84314 0.91421 0.19031 0.22854 0.10635 1.17413 0.81435 0.72426 0.70893 0.91822 0.92410 0.91848 0.20391 0.20960 0.20607 0.51417 0.25308 0.51470 0.31234 0.51497 0.31095 0.51524 0.27420 0.51127 0.28032 0.51532 0.29237 0.51540 0.29222 0.51130 0.28111 0.51479 0.29419 0.51640 0.27099 0.50616 0.26599 0.51044 0.28753 0.52037 0.20995 0.51986 0.21686 0.50709 0.24901 0.50907 0.25579 0.50801 0.25134 -0.0101 0.4965 -0.7632 0.9106 -71.0474 -78.6052 -76.3886 -4.2309 0.0273 -0.1854 4.2996 -3.2581 -1.0415 -4.2309 0.0273 -0.1854 44.3689 13.7563 0.4539 4.6857 -13.6322 5.7721 11.8419 7.1250 4.7872 -3.5316 -3388.3696 -388.1491 -574.2393 1.0506 -118.4556 72.3863 -13.9716 -134.5536 -7.4837 -649.0091 -656.9240 -160.5368 -4.6192 -32.0327 21.2199 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 0 162.12379999999996 AuxInfo=1/0/N:13,7,5,6,12,10,3,4,8,11,9,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,10.3,11.3/rA:30ONCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s9;s1;s10s11;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.140453 0.000000 3.819606 1.483560 0.000000 4.411783 1.484411 2.457076 0.000000 4.903576 2.491884 1.541852 2.931670 0.000000 5.394815 2.494799 2.933305 1.542191 2.532142 0.000000 5.855738 2.942753 2.541127 2.541510 1.545888 1.545783 0.000000 2.492092 1.488159 2.472388 2.453337 3.833249 3.822444 4.356423 0.000000 1.416261 2.505531 3.034322 3.803358 4.406886 4.986205 5.316962 1.497470 0.000000 2.278879 3.640880 3.724745 4.963310 5.137959 6.124429 6.215766 2.650612 1.385976 0.000000 1.413614 4.383110 4.759613 5.742663 5.829894 6.683491 6.970489 3.683398 2.279672 2.284855 0.000000 2.280103 4.636333 4.736772 6.035320 5.973027 7.079918 7.181561 3.773527 2.287922 1.450124 1.386583 0.000000 2.473900 5.490476 5.925917 6.786182 6.783293 7.572230 7.922653 4.954497 3.673691 3.769534 1.494141 2.656012 0.000000 3.330450 2.110065 1.104800 3.400400 2.186575 3.930631 3.503056 2.657812 2.621119 3.036444 4.006179 3.881611 5.177964 0.000000 4.544025 2.157451 1.124817 2.756371 2.186444 3.361816 2.830167 2.781166 3.481446 3.941921 5.421128 5.150788 6.714383 1.794862 0.000000 5.078463 2.161882 2.762520 1.124525 3.366690 2.183711 2.833176 2.766622 4.203418 5.184130 6.345328 6.423424 7.523225 3.757049 2.584236 0.000000 4.409171 2.112359 3.402073 1.106880 3.927839 2.184851 3.502748 2.630957 3.986932 5.261647 5.808334 6.249017 6.747451 4.210511 3.754558 1.796860 0.000000 4.648781 2.759573 2.166175 3.343246 1.106966 2.814719 2.181803 4.109010 4.480063 5.292069 5.533105 5.893002 6.278689 2.481543 3.093950 4.050496 4.153054 0.000000 5.620274 3.442680 2.176291 3.930408 1.107248 3.502055 2.197282 4.639771 5.054172 5.545045 6.369327 6.349369 7.335571 2.525169 2.486768 4.179155 4.972690 1.788109 0.000000 6.347246 3.445152 3.930579 2.176736 3.502213 1.107336 2.197505 4.622725 5.907420 7.060782 7.677685 8.072893 8.561764 4.973582 4.171151 2.479514 2.525196 3.838448 4.359491 0.000000 5.189883 2.765756 3.348496 2.166967 2.815534 1.107067 2.180939 4.102156 5.078681 6.297294 6.466820 7.061880 7.162545 4.162150 4.049736 3.091896 2.476566 2.645769 3.837927 1.788204 0.000000 6.415583 3.371754 2.827608 2.830253 2.181261 2.181951 1.110191 4.599792 5.657503 6.434436 7.510654 7.545699 8.594071 3.840010 2.657814 2.663863 3.844593 3.094403 2.501673 2.502032 3.094265 0.000000 6.696809 3.940088 3.506438 3.505700 2.195585 2.193816 1.106597 5.395022 6.287423 7.186458 7.777249 8.061698 8.613556 4.352668 3.845248 3.846322 4.349673 2.509023 2.560398 2.559267 2.505130 1.781376 0.000000 2.710742 2.100980 3.401957 2.576738 4.592131 4.002672 4.875944 1.107631 2.138475 3.367933 4.002986 4.317273 5.106114 3.683627 3.742135 2.971930 2.265228 4.763971 5.509581 4.649461 4.175524 5.169155 5.871089 0.000000 3.390268 2.171247 2.753940 2.810423 4.208770 4.247638 4.630836 1.121201 2.117603 2.791384 4.385263 4.144816 5.769608 3.009254 2.589663 2.656417 3.103138 4.726713 4.869000 4.924597 4.766209 4.604628 5.727071 1.791613 0.000000 3.330286 4.048517 3.908175 5.254061 5.372643 6.448627 6.403018 3.060881 2.206330 1.088671 3.337892 2.275361 4.801151 3.290464 3.816115 5.249050 5.656702 5.721760 5.644195 7.330074 6.787520 6.439280 7.409480 3.866019 2.787797 0.000000 3.330957 5.659548 5.614992 7.070255 6.816949 8.095046 8.096620 4.802834 3.340600 2.276332 2.207604 1.088289 3.074658 4.682217 5.952622 7.407272 7.319438 6.744159 7.071791 9.099619 8.090035 8.423546 8.956800 5.366597 5.059987 2.754723 0.000000 2.781375 5.436030 5.803104 6.707092 6.426184 7.280687 7.577833 5.198686 4.057881 4.337122 2.159655 3.363781 1.105828 5.076575 6.712680 7.547658 6.716693 5.772020 6.966668 8.288574 6.752301 8.350732 8.152877 5.388755 6.117828 5.380070 3.833427 0.000000 3.398743 6.396743 6.682811 7.748492 7.556828 8.544824 8.787963 5.806356 4.416323 4.190114 2.137345 2.839712 1.102452 5.828275 7.407692 8.429912 7.765376 7.074551 7.998524 9.558132 8.168382 9.422690 9.474949 6.035774 6.517447 5.112478 2.846232 1.789113 0.000000 2.792702 5.841779 6.509335 7.000857 7.393152 7.846215 8.390920 5.204497 4.068939 4.338738 2.161245 3.357960 1.106006 5.889488 7.296179 7.760967 6.785333 6.882472 8.055847 8.762275 7.391437 9.077322 9.095180 5.119304 6.048495 5.380115 3.821104 1.782117 1.789054 0.000000 1.7766770 0.3653085 0.3628690 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= 161 161 161 161 161 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 31699 LenC2= 5886 LenP2D= 19798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.78D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -558.295426890349 -558.367127523107 -0.071700632757 -558.529838129141 -0.162710606034 -558.536497594366 -0.006659465225 -558.556680332040 -0.020182737674 -558.557630334115 -0.000950002076 -558.557662533710 -0.000032199595 -558.557669624146 -0.000007090436 -558.557582790074 0.000086834072 -558.557582341137 0.000000448937 -558.557583196649 -0.000000855512 -558.557583278898 -0.000000082248 -558.557583284878 -0.000000005981 -558.557583285391 -0.000000000513 -558.557583285480 -0.000000000089 -558.557583285499 -0.000000000020 -558.557583285 16 5.559998786155e+02 -2.900361290049e+03 9.855222164530e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.95818793e-03 1.95329760e-01 -3.00284184e-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 8 7 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 0.003240966 -0.000570795 -0.008047829 -0.006381987 0.016394722 -0.002718435 0.008197076 -0.012912592 0.005870996 0.005784607 -0.011827403 0.005841026 0.001678218 -0.003779365 -0.004405547 -0.002962673 0.000091663 0.005979004 -0.005051975 -0.003596677 -0.001057679 -0.004394014 -0.003797698 0.005951805 -0.009341379 0.010579710 0.011005759 0.007185868 -0.003266277 0.000673347 0.001855960 -0.003548929 0.008280994 -0.006168857 0.003223562 -0.002697592 0.011216336 -0.008816643 0.008120260 -0.003880949 0.002699284 0.002270790 -0.002310912 0.006885579 -0.000311908 -0.000634764 0.004737354 -0.004227834 0.000323072 0.000347760 -0.003132956 0.000489343 0.001924646 0.000830175 -0.000069951 0.000802019 -0.002404637 -0.001585436 0.001827003 0.000851112 0.001486902 0.001283621 -0.001251658 0.000434868 0.002844425 -0.000711024 -0.000884707 -0.000917135 -0.000010330 -0.000750046 -0.002623360 -0.007762824 -0.003838305 0.000546242 -0.002581908 -0.005682163 0.006103385 -0.009699781 0.010589735 -0.004520469 -0.005931332 -0.000833550 -0.001813636 0.000949188 0.001068183 -0.000054859 -0.001844746 0.001220535 0.001754861 0.002173563 0.016394722 0.005222953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -558.563192621453 -558.563217703568 -0.000025082115 -558.563216764759 0.000000938809 -558.563218001084 -0.000001236325 -558.563218022876 -0.000000021793 -558.563218030584 -0.000000007708 -558.563218030911 -0.000000000327 -558.563218030947 -0.000000000036 -558.563218030951 -0.000000000003 -558.563218031 9 5.557153738738e+02 -2.894018583449e+03 9.825074415030e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 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 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 -18.809827 -13.980401 -9.950723 -9.945024 -9.925917 -9.910290 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0.632056 0.673936 0.717341 0.732126 0.762878 0.813658 0.819001 0.839623 0.851348 0.866473 0.875778 0.898048 0.927302 0.945086 0.966820 0.972209 0.979563 1.018883 1.019229 1.050914 1.061189 1.065345 1.083773 1.113651 1.142612 1.151742 1.170958 1.173755 1.193679 1.198714 1.246014 1.249960 1.293394 1.353131 1.372376 1.415728 1.465355 1.590446 1.742990 22.384737 22.441222 22.507916 22.581635 22.593695 22.612032 22.640817 22.664757 22.680756 22.683888 22.742295 31.556214 41.528447 29.115694 22.048978 15.956964 15.955576 15.957155 15.958426 15.958165 15.956003 15.955120 15.955327 15.958659 15.957644 15.957757 2.472501 1.699428 1.512224 1.761949 1.548856 1.434424 1.500360 1.622547 1.407866 1.515860 1.663537 1.420520 1.299777 1.209122 1.118269 1.181212 1.177900 1.175608 1.071831 1.151517 1.201357 1.209700 1.272759 1.349060 1.400514 1.356455 1.300209 1.514594 2.066288 1.130896 1.110234 1.380983 1.374546 1.575057 1.315480 1.662781 1.842607 1.511979 1.708331 1.120872 1.184003 1.151539 1.251289 1.071849 1.229124 1.123614 1.107178 1.377534 1.532143 1.130591 1.274716 1.462157 1.345030 1.326678 1.362149 1.012175 1.294633 1.343937 1.410111 1.304549 1.217883 1.188574 1.477672 1.182932 1.299503 1.226227 1.187833 1.388150 1.450228 1.279837 1.488234 1.553616 1.821199 1.870619 1.833152 1.591707 1.485158 1.600888 1.781237 1.549947 1.621469 1.863690 1.697547 2.123199 1.677465 1.990512 2.143233 2.156355 1.972154 1.916343 1.700912 2.637814 2.319099 2.427192 2.388655 2.250949 2.090119 2.171075 2.294029 2.884379 2.037397 2.309788 1.805248 2.490661 2.541339 2.626440 2.560125 2.760302 2.742996 2.773480 2.799695 2.966940 3.008790 2.881603 2.886733 2.996797 3.040931 3.050353 2.762679 2.544087 2.587432 2.611784 2.603989 2.640262 2.657829 2.667067 2.720615 2.843447 2.704405 2.680368 2.641229 3.101759 2.746703 2.848495 2.811387 2.863768 4.037849 5.402523 57.403506 57.407502 57.412011 57.409403 57.413127 57.395537 57.390091 57.388876 57.370114 57.388097 57.386381 80.073010 105.844281 5.557153738738D+02 PT1397.600S Thu Feb 8 20:44:06 2018 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 O N 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 -0.248826 -0.075805 -0.361032 -0.362557 -0.405005 -0.396407 -0.399269 -0.497068 0.349058 -0.408516 0.339733 -0.409487 -0.802034 0.232755 0.172961 0.174079 0.210561 0.208417 0.192314 0.192375 0.207590 0.191026 0.212609 0.227846 0.202025 0.269685 0.263276 0.243907 0.235140 0.240650 0.00000 -9.91029 -9.90558 -9.89934 -9.89714 -9.89566 -9.88470 -9.88408 -9.88247 -0.99855 -0.83505 -0.72240 -0.71821 -0.69940 -0.67052 -0.64866 -0.59164 -0.55278 -0.54503 -0.52812 -0.48555 -0.48064 -0.44572 -0.43045 -0.40614 -0.39324 -0.39191 -0.38678 -0.38016 -0.36357 -0.35913 -0.35312 -0.34108 -0.33975 -0.33253 -0.33034 -0.31623 -0.30048 -0.29381 -0.27439 -0.26599 -0.26390 -0.23684 -0.18702 -0.15698 -0.02332 0.03289 0.08172 0.08938 0.09945 0.10777 0.11129 0.11295 0.12246 0.13019 0.13195 0.13888 0.14366 0.14450 0.15341 0.16137 0.16850 0.16963 0.17735 0.17921 0.18954 0.19465 0.20455 0.20696 0.20879 0.21264 0.21672 0.21963 0.23410 0.23950 0.24545 0.25258 0.25834 0.28000 0.29521 0.30779 0.31445 0.31682 0.32875 0.33873 0.35182 0.35488 0.35974 0.36760 0.37008 0.38776 0.39351 0.40362 0.41253 0.42249 0.43081 0.43394 0.44341 0.45352 0.47599 0.47845 0.48826 0.50179 0.52464 0.54217 0.55246 0.56858 0.61297 0.63206 0.67394 0.71734 0.73213 0.76288 0.81366 0.81900 0.83962 0.85135 0.86647 0.87578 0.89805 0.92730 0.94509 0.96682 0.97221 0.97956 1.01888 1.01923 1.05091 1.06119 1.06535 1.08377 1.11365 1.14261 1.15174 1.17096 1.17376 1.19368 1.19871 1.24601 1.24996 1.29339 1.35313 1.37238 1.41573 1.46536 1.59045 1.74299 22.38474 22.44122 22.50792 22.58164 22.59369 22.61203 22.64082 22.66476 22.68076 22.68389 22.74230 31.55621 41.52845 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 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 -18.80983 -13.98040 -9.95072 -9.94502 -9.92592 -9.91029 -9.90558 -9.89934 -9.89714 -9.89566 -9.88470 -9.88408 -9.88247 -0.99855 -0.83505 -0.72240 -0.71821 -0.69940 -0.67052 -0.64866 -0.59164 -0.55278 -0.54503 -0.52812 -0.48555 -0.48064 -0.44572 -0.43045 -0.40614 -0.39324 -0.39191 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.13241 0.85925 0.95818 0.89871 1.07394 1.14199 1.20052 0.25936 0.34314 0.38179 1.15943 0.83083 0.83395 0.75988 0.90550 1.09185 1.00387 0.07396 0.26994 0.13120 1.17434 0.81420 0.73063 0.63282 0.92965 0.89665 0.80250 0.14810 0.14518 0.08483 1.17435 0.81421 0.73145 0.62583 0.82412 0.88509 0.91539 0.05972 0.13926 0.18499 1.17429 0.81424 0.72410 0.62409 0.85917 0.88472 0.91550 0.06114 0.15453 0.18372 1.17429 0.81423 0.72387 0.62508 0.88908 0.88998 0.87982 0.12305 0.14013 0.13232 1.17431 0.81428 0.72413 0.61376 0.88044 0.90452 0.86767 0.14465 0.18123 0.09425 1.17429 0.81414 0.72953 0.67377 0.82997 0.86889 0.95579 0.05547 0.15232 0.22605 1.17444 0.81396 0.76879 0.33868 0.90702 0.79544 0.81962 -0.07522 0.06998 0.04659 1.17434 0.81420 0.74855 0.51615 0.87029 0.86295 0.90194 0.08041 0.23789 0.20057 1.17447 0.81407 0.77316 0.31329 0.74434 0.87781 0.88898 -0.02808 0.07514 0.03764 1.17433 0.81424 0.74741 0.49955 0.90491 0.84601 0.88664 0.20571 0.16703 0.14345 1.17416 0.81436 0.72379 0.71839 0.91806 0.90506 0.92120 0.20822 0.19579 0.20888 0.51632 0.25053 0.50988 0.32877 0.51035 0.32816 0.51712 0.27302 0.51193 0.28005 0.51389 0.29586 0.51395 0.29628 0.51203 0.28083 0.51313 0.29940 0.51567 0.27165 0.51115 0.26545 0.50830 0.29591 0.51256 0.23207 0.51243 0.23503 0.50596 0.25169 0.50793 0.25863 0.50627 0.25345 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 O N 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 -0.249289 -0.060397 -0.358894 -0.354399 -0.395494 -0.391836 -0.399241 -0.480220 0.340702 -0.407304 0.329187 -0.389266 -0.787910 0.233150 0.161349 0.161497 0.209865 0.208016 0.190250 0.189765 0.207147 0.187472 0.212679 0.223405 0.195792 0.255363 0.252540 0.242352 0.233442 0.240274 0.00000 6.10517301e-02 1.51703637e-01 -2.96965285e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1552 0.3856 -0.7548 0.8617 -70.9865 -77.0924 -77.9686 -4.2681 -0.4299 -0.8729 4.3627 -1.7433 -2.6194 -4.2681 -0.4299 -0.8729 45.8190 6.8166 3.2515 7.0037 -15.6202 2.0019 10.4582 8.0846 2.8291 -7.3434 -3347.6320 -521.7802 -483.9041 -19.9563 -90.3284 48.7240 -3.5164 -72.6212 4.9226 -663.7794 -639.9171 -161.0364 -13.6106 -19.5815 21.3611 0 -558.563218 6.241E-9 8.423E-5 3.2435557,-1.2960751,-1.9474806,-3.1732372,-0.3196079,-0.6489644 C01 [X(C11H17N1O1)] 0.0610517 0.1517036 -0.2969653 @ -0.000271061 -0.000171107 0.000060260 -0.000111345 0.000021936 0.000001685 0.000037251 -0.000184951 0.000075108 0.000143129 -0.000083110 0.000077336 0.000052385 -0.000041508 -0.000063528 -0.000003179 -0.000001371 0.000091463 -0.000084152 -0.000002032 -0.000059276 0.000029070 -0.000007359 0.000097567 0.000072481 0.000074779 0.000088271 0.000245098 -0.000012789 0.000014999 0.000174775 0.000228030 -0.000008026 -0.000264027 -0.000014146 -0.000201519 0.000049145 -0.000135656 0.000213033 -0.000049477 0.000019776 -0.000013189 -0.000041064 0.000097066 -0.000081605 -0.000009439 0.000075743 -0.000085101 -0.000010813 0.000019953 -0.000031393 -0.000006233 0.000010366 0.000025515 -0.000010266 0.000030133 0.000020381 0.000035333 0.000013929 -0.000051982 0.000007600 -0.000013775 -0.000012092 0.000024711 0.000011631 -0.000002457 0.000034730 0.000001343 0.000018290 0.000036457 -0.000027300 -0.000003106 -0.000008373 -0.000013856 -0.000077963 -0.000031863 -0.000004326 0.000002177 0.000016726 -0.000032662 0.000016985 -0.000012009 0.000052928 -0.000049182 -0.000010805 0.000055174 -0.000033882 -0.000034785 0.000033161 -0.000028769 162.12379999999996 AuxInfo=1/0/N:13,7,5,6,12,10,3,4,8,11,9,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,10.3,11.3/rA:30ONCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s9;s1;s10s11;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000251662 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:13,7,5,6,12,10,3,4,8,11,9,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,10.3,11.3/rA:30ONCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s9;s1;s10s11;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7165.inp" -scrdir="/scratch/" chk=000251662-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251662 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000332 0.000095 0.035799 0.013044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.358012e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 797.2325634115 164 380 164 49 49 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 30 30 30 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 0 162.12379999999996 AuxInfo=1/0/N:13,7,5,6,12,10,3,4,8,11,9,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,10.3,11.3/rA:30ONCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s9;s1;s10s11;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.140453 0.000000 3.819607 1.483560 0.000000 4.411783 1.484411 2.457076 0.000000 4.903576 2.491883 1.541852 2.931669 0.000000 5.394815 2.494799 2.933305 1.542191 2.532141 0.000000 5.855738 2.942752 2.541127 2.541509 1.545887 1.545782 0.000000 2.492092 1.488159 2.472388 2.453338 3.833249 3.822444 4.356423 0.000000 1.416261 2.505531 3.034322 3.803358 4.406886 4.986204 5.316961 1.497470 0.000000 2.278880 3.640880 3.724745 4.963310 5.137959 6.124430 6.215766 2.650611 1.385977 0.000000 1.413613 4.383110 4.759613 5.742663 5.829894 6.683490 6.970489 3.683397 2.279672 2.284856 0.000000 2.280102 4.636333 4.736773 6.035320 5.973028 7.079918 7.181561 3.773526 2.287923 1.450125 1.386583 0.000000 2.473900 5.490476 5.925918 6.786183 6.783293 7.572230 7.922653 4.954497 3.673692 3.769535 1.494142 2.656011 0.000000 3.330451 2.110066 1.104800 3.400400 2.186576 3.930631 3.503056 2.657812 2.621118 3.036444 4.006179 3.881611 5.177965 0.000000 4.544025 2.157450 1.124817 2.756371 2.186444 3.361815 2.830166 2.781166 3.481446 3.941921 5.421128 5.150789 6.714383 1.794862 0.000000 5.078464 2.161882 2.762520 1.124526 3.366690 2.183711 2.833175 2.766622 4.203418 5.184130 6.345327 6.423424 7.523226 3.757049 2.584236 0.000000 4.409172 2.112360 3.402074 1.106881 3.927839 2.184851 3.502748 2.630958 3.986932 5.261647 5.808334 6.249018 6.747452 4.210512 3.754558 1.796860 0.000000 4.648781 2.759573 2.166175 3.343245 1.106966 2.814720 2.181803 4.109010 4.480062 5.292070 5.533105 5.893002 6.278689 2.481543 3.093951 4.050496 4.153055 0.000000 5.620274 3.442680 2.176290 3.930408 1.107248 3.502055 2.197282 4.639771 5.054172 5.545045 6.369327 6.349369 7.335571 2.525169 2.486768 4.179155 4.972691 1.788110 0.000000 6.347246 3.445151 3.930579 2.176735 3.502213 1.107336 2.197505 4.622726 5.907420 7.060782 7.677685 8.072892 8.561764 4.973582 4.171151 2.479513 2.525196 3.838449 4.359491 0.000000 5.189883 2.765756 3.348496 2.166967 2.815534 1.107067 2.180939 4.102156 5.078680 6.297295 6.466820 7.061880 7.162546 4.162151 4.049736 3.091897 2.476567 2.645768 3.837926 1.788203 0.000000 6.415584 3.371754 2.827608 2.830253 2.181260 2.181950 1.110191 4.599792 5.657502 6.434436 7.510653 7.545699 8.594071 3.840010 2.657814 2.663863 3.844593 3.094403 2.501673 2.502032 3.094265 0.000000 6.696809 3.940088 3.506437 3.505699 2.195584 2.193816 1.106597 5.395022 6.287422 7.186458 7.777249 8.061698 8.613556 4.352668 3.845247 3.846321 4.349674 2.509023 2.560398 2.559268 2.505129 1.781376 0.000000 2.710743 2.100980 3.401957 2.576738 4.592131 4.002672 4.875943 1.107631 2.138475 3.367933 4.002986 4.317273 5.106114 3.683627 3.742134 2.971930 2.265228 4.763971 5.509581 4.649460 4.175524 5.169155 5.871089 0.000000 3.390268 2.171247 2.753940 2.810424 4.208770 4.247638 4.630836 1.121201 2.117602 2.791384 4.385262 4.144816 5.769608 3.009254 2.589663 2.656418 3.103139 4.726714 4.869000 4.924598 4.766209 4.604628 5.727071 1.791613 0.000000 3.330286 4.048517 3.908176 5.254062 5.372643 6.448627 6.403018 3.060881 2.206331 1.088671 3.337892 2.275361 4.801151 3.290464 3.816115 5.249050 5.656703 5.721760 5.644194 7.330074 6.787521 6.439281 7.409479 3.866019 2.787797 0.000000 3.330957 5.659548 5.614992 7.070256 6.816949 8.095046 8.096619 4.802833 3.340600 2.276332 2.207605 1.088289 3.074658 4.682217 5.952621 7.407272 7.319439 6.744159 7.071791 9.099618 8.090035 8.423546 8.956800 5.366597 5.059987 2.754723 0.000000 2.781374 5.436030 5.803104 6.707092 6.426184 7.280686 7.577832 5.198685 4.057881 4.337122 2.159655 3.363780 1.105828 5.076574 6.712679 7.547658 6.716693 5.772020 6.966667 8.288573 6.752301 8.350731 8.152877 5.388755 6.117828 5.380069 3.833427 0.000000 3.398743 6.396744 6.682812 7.748492 7.556828 8.544824 8.787963 5.806356 4.416323 4.190115 2.137346 2.839712 1.102452 5.828274 7.407692 8.429913 7.765376 7.074550 7.998523 9.558132 8.168382 9.422689 9.474948 6.035775 6.517447 5.112478 2.846233 1.789113 0.000000 2.792702 5.841780 6.509336 7.000858 7.393152 7.846215 8.390920 5.204497 4.068940 4.338739 2.161246 3.357960 1.106007 5.889488 7.296179 7.760968 6.785334 6.882472 8.055847 8.762275 7.391437 9.077322 9.095180 5.119305 6.048495 5.380116 3.821105 1.782117 1.789054 0.000000 C11H17NO 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 0 162.12379999999996 AuxInfo=1/0/N:13,7,5,6,12,10,3,4,8,11,9,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,10.3,11.3/rA:30ONCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s9;s1;s10s11;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7766772 0.3653085 0.3628689 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= 31699 LenC2= 5886 LenP2D= 19798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.78D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -558.309021582355 -558.377572869709 -0.068551287354 -558.538353923250 -0.160781053541 -558.538664715638 -0.000310792388 -558.561964592139 -0.023299876501 -558.563059166425 -0.001094574286 -558.563102469687 -0.000043303262 -558.563109810357 -0.000007340670 -558.563256693362 -0.000146883004 -558.563256172645 0.000000520716 -558.563257143631 -0.000000970985 -558.563257184863 -0.000000041232 -558.563257195793 -0.000000010930 -558.563257196201 -0.000000000407 -558.563257196227 -0.000000000026 -558.563257196244 -0.000000000017 -558.563257196 16 5.557151807620e+02 -2.894018484425e+03 9.825074830555e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 939524096 MDV= 847885340 LenX= 847885340 LenY= 847858003 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791982. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.06D-15 1.08D-09 XBig12= 1.64D+02 7.65D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.06D-15 1.08D-09 XBig12= 3.70D+01 1.81D+00. 90 vectors produced by pass 2 Test12= 6.06D-15 1.08D-09 XBig12= 1.21D-01 4.66D-02. 90 vectors produced by pass 3 Test12= 6.06D-15 1.08D-09 XBig12= 2.61D-05 9.41D-04. 43 vectors produced by pass 4 Test12= 6.06D-15 1.08D-09 XBig12= 1.64D-09 4.74D-06. 3 vectors produced by pass 5 Test12= 6.06D-15 1.08D-09 XBig12= 1.54D-13 7.41D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 406 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.677 7.004 112.305 8.519 -7.077 108.538 221.000 16.371 199.246 23.416 -28.966 190.655 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1340.700S Thu Feb 8 20:49:50 2018 -18.80983 -13.98039 -9.95072 -9.94502 -9.92592 -9.91029 -9.90559 -9.89933 -9.89714 -9.89566 -9.88471 -9.88409 -9.88248 -0.99855 -0.83505 -0.72240 -0.71821 -0.69940 -0.67051 -0.64866 -0.59164 -0.55278 -0.54503 -0.52812 -0.48555 -0.48064 -0.44573 -0.43046 -0.40614 -0.39324 -0.39191 -0.38678 -0.38016 -0.36357 -0.35913 -0.35312 -0.34108 -0.33975 -0.33253 -0.33033 -0.31623 -0.30048 -0.29381 -0.27439 -0.26599 -0.26390 -0.23683 -0.18702 -0.15697 -0.02332 0.03289 0.08173 0.08938 0.09943 0.10777 0.11129 0.11295 0.12246 0.13018 0.13194 0.13887 0.14366 0.14451 0.15341 0.16136 0.16849 0.16963 0.17735 0.17920 0.18954 0.19465 0.20455 0.20695 0.20879 0.21263 0.21672 0.21963 0.23411 0.23950 0.24546 0.25258 0.25834 0.28000 0.29521 0.30779 0.31446 0.31682 0.32874 0.33873 0.35179 0.35488 0.35974 0.36761 0.37011 0.38775 0.39349 0.40363 0.41252 0.42248 0.43079 0.43393 0.44340 0.45350 0.47598 0.47844 0.48826 0.50179 0.52464 0.54218 0.55245 0.56857 0.61295 0.63205 0.67394 0.71732 0.73214 0.76288 0.81364 0.81895 0.83958 0.85135 0.86648 0.87578 0.89804 0.92729 0.94509 0.96682 0.97222 0.97956 1.01890 1.01926 1.05093 1.06119 1.06535 1.08378 1.11365 1.14261 1.15174 1.17096 1.17374 1.19369 1.19871 1.24602 1.24995 1.29339 1.35313 1.37237 1.41572 1.46535 1.59044 1.74298 22.38474 22.44122 22.50791 22.58163 22.59369 22.61203 22.64081 22.66475 22.68075 22.68388 22.74230 31.55622 41.52845 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 O N 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 -0.249301 -0.060497 -0.358803 -0.354373 -0.395501 -0.391777 -0.399289 -0.480319 0.340688 -0.407275 0.329170 -0.389247 -0.787891 0.233126 0.161347 0.161517 0.209855 0.208031 0.190260 0.189766 0.207139 0.187479 0.212682 0.223417 0.195807 0.255384 0.252550 0.242350 0.233440 0.240266 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 N C C C C C C C C C C C -0.249301 -0.060497 0.035670 0.017000 0.002789 0.005128 0.000872 -0.061095 0.340688 -0.151891 0.329170 -0.136697 -0.071835 0.00000 3.86869165e-02 -2.39810012e-01 2.36427052e-01 1.54677487e+02 7.00375066e+00 1.12305447e+02 8.51947465e+00 -7.07653629e+00 1.08538103e+02 -20.3453 -7.2349 -0.0005 -0.0003 0.0005 13.1603 27.2697 39.7415 67.5474 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3835 38.9204 67.4725 110.4524 132.7387 189.0052 227.3663 251.0029 278.7884 295.4781 307.4200 376.1813 378.7342 447.2031 451.6269 548.0556 611.5472 613.3556 647.1836 739.2264 755.3975 802.1914 805.6722 850.2715 854.8145 858.9270 879.3470 910.6391 934.4699 958.0275 977.4951 985.3589 994.9120 1026.8476 1044.4719 1047.2923 1079.4149 1095.7650 1122.4135 1145.0714 1150.8895 1171.6630 1201.4233 1211.4905 1232.1971 1256.0515 1264.7786 1272.8800 1288.8308 1328.5583 1335.6307 1340.2056 1344.2002 1349.5736 1363.5098 1389.2530 1405.0764 1446.0679 1448.8279 1455.7265 1458.2175 1465.4292 1466.7100 1472.4915 1478.4090 1570.9417 1607.8442 2802.4103 2813.3835 2844.1568 2965.5577 2981.5199 2985.2796 2986.4078 3006.2079 3017.3103 3031.7420 3038.2427 3045.8376 3055.0027 3057.0667 3101.3096 3213.0576 3232.6271 3.1199 3.4065 3.2674 1.1237 2.9835 4.0871 1.9219 2.3373 3.4525 1.9748 4.3354 1.7235 2.4119 2.8795 2.9803 1.9661 3.8788 3.7052 4.2779 4.2997 3.5455 1.3477 1.3533 2.0149 1.7466 1.4312 2.6689 2.8667 4.8849 1.2995 2.1690 2.0136 2.1577 1.2627 2.1903 1.4612 1.3964 2.3452 2.5489 2.1937 1.3315 1.6124 3.7338 1.4574 3.8527 1.3523 1.2389 1.3806 1.3789 1.2941 1.4432 1.4520 2.1863 1.5820 1.4413 1.4672 1.2485 1.0868 1.0922 1.0438 1.0876 1.0845 1.0923 1.0922 1.0962 7.6318 6.2549 1.0716 1.0705 1.0698 1.0625 1.0377 1.0617 1.0613 1.0865 1.0865 1.0949 1.0883 1.1033 1.1034 1.0982 1.0976 1.0939 1.1039 0.0011 0.0030 0.0088 0.0081 0.0310 0.0860 0.0585 0.0868 0.1581 0.1016 0.2414 0.1437 0.2038 0.3393 0.3581 0.3479 0.8547 0.8213 1.0557 1.3843 1.1920 0.5110 0.5175 0.8583 0.7519 0.6221 1.2159 1.4007 2.5132 0.7027 1.2211 1.1519 1.2584 0.7844 1.4078 0.9443 0.9586 1.6591 1.8920 1.6947 1.0391 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