Gaussian 09 GINC-KIMIK2035 CBGUSER 000217857 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.2059999999999 0 1 AuxInfo=1/0/N:20,18,19,8,7,16,17,6,5,13,15,12,11,14,4,9,3,10,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:38NN2C3C3CCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s1s9;s1;s2s9;s10;s11;s2s13;s14;s14;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23097.inp" -scrdir="/scratch/" chk=000217857.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 000217857 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 3 10 11 12 15 4 5 6 9 7 21 22 8 23 24 8 25 26 27 28 10 12 13 14 29 30 31 15 32 16 17 33 18 34 19 35 20 36 20 37 38 1.421 1.4035 1.472 1.3467 1.3773 1.3888 1.4863 1.4854 1.4378 1.542 1.1076 1.1123 1.5414 1.1084 1.1105 1.5375 1.1078 1.1054 1.1076 1.1052 1.4427 1.4091 1.4078 1.513 1.1178 1.1166 1.0948 1.391 1.0825 1.4016 1.4023 1.0954 1.3982 1.088 1.3971 1.091 1.3982 1.0889 1.399 1.0894 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 3 3 10 12 1 1 4 3 3 6 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 4 4 10 1 1 9 1 1 1 14 14 29 2 2 9 10 10 15 11 11 16 2 2 13 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 1 1 2 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 11 11 15 4 5 5 6 9 9 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 12 12 9 13 13 14 29 30 29 30 30 9 31 31 15 32 32 16 17 17 13 33 33 18 34 34 19 35 35 20 36 36 20 37 37 19 38 38 108.0737 125.6076 125.7544 119.1182 109.3146 125.0606 125.6233 123.0638 107.7846 129.1492 109.5773 111.5695 109.3754 109.9268 110.26 106.0814 110.4849 110.5851 109.4543 109.9985 110.2055 106.0193 112.1252 109.3092 109.5487 109.3781 109.915 106.3977 112.026 109.2855 109.7318 109.496 109.8369 106.2983 107.0671 135.1221 117.8107 107.7009 131.7093 120.5743 112.337 109.2323 108.5433 109.494 111.0812 105.9372 121.8199 117.0904 121.0897 116.3864 121.8694 121.7441 119.7914 120.3017 119.9001 124.2895 114.5891 121.1214 119.9129 120.4383 119.6488 119.9369 120.0502 120.0096 120.1887 119.8302 119.981 120.1837 119.8107 120.0055 119.8769 120.0855 120.0375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 10 10 11 11 3 3 11 11 3 3 3 10 10 10 15 15 12 12 1 1 5 5 1 1 1 4 4 4 3 3 3 9 9 9 3 3 6 6 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 4 4 12 12 4 4 10 10 1 1 9 9 1 1 29 29 30 30 10 10 32 32 11 11 17 17 11 11 16 16 14 14 34 34 14 14 35 35 16 16 36 36 17 17 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 3 10 10 10 10 11 11 11 11 11 11 12 12 15 15 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 5 4 5 9 13 9 13 14 29 30 14 29 30 9 31 13 33 6 9 6 9 7 21 22 7 21 22 8 23 24 8 23 24 10 12 10 12 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 1 13 1 13 2 31 2 31 15 32 15 32 16 17 16 17 16 17 2 33 2 33 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 38 2.331 -177.244 174.0992 -5.4758 -2.4535 179.0134 -174.2064 7.2605 -73.298 165.0035 49.9313 97.0464 -24.6521 -139.7244 0.1393 -179.8816 0.0492 -179.8913 178.2348 -1.2459 -2.1932 178.3261 -165.0259 -43.0504 73.9993 15.4675 137.443 -105.5072 16.7859 138.8111 -104.7468 -163.8518 -41.8266 74.6155 -0.2732 179.8109 -179.7119 0.3721 -43.6727 77.7922 -165.9866 -166.6264 -45.1615 71.0597 76.7652 -161.7698 -45.5487 -45.1939 76.3384 -167.47 -167.5635 -46.0313 70.1604 75.8935 -162.5743 -46.3826 61.3821 -60.0291 -176.4017 -60.0434 178.5455 62.1729 -176.5126 62.0762 -54.2964 1.695 -179.5769 -178.3721 0.3561 179.5743 -0.404 -0.3349 179.6868 178.1939 -1.7023 -0.1829 179.9208 125.6322 -55.3183 -112.8187 66.2307 3.8377 -177.1129 -0.0234 179.9134 179.8729 -0.1903 178.7703 -1.1337 -0.2829 179.813 -178.974 1.6923 0.0744 -179.2593 0.2536 -179.8322 -179.8416 0.0726 0.1646 -179.7698 179.4985 -0.4359 -0.0151 179.9029 -179.9291 -0.0111 -0.1946 179.8874 179.7397 -0.1783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 11156 LenP2D= 36323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.53D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00203 0.00515 0.00546 0.00631 0.01242 0.01287 0.01474 0.01702 0.01733 0.01890 0.02037 0.02065 0.02077 0.02094 0.02096 0.02107 0.02116 0.02120 0.02135 0.02146 0.02169 0.02179 0.02392 0.02906 0.03176 0.03550 0.04181 0.04408 0.04830 0.04941 0.05259 0.05866 0.05970 0.06463 0.07449 0.08107 0.08127 0.08988 0.09111 0.09173 0.10401 0.11233 0.12167 0.13934 0.14920 0.15913 0.15993 0.16000 0.16003 0.16018 0.16032 0.16090 0.18465 0.19513 0.22002 0.22011 0.22261 0.22856 0.23238 0.23744 0.23921 0.24357 0.24708 0.24772 0.25044 0.25366 0.27540 0.27767 0.27839 0.31811 0.31960 0.32342 0.32539 0.32668 0.32760 0.32839 0.32856 0.32962 0.32996 0.33096 0.33135 0.33847 0.34194 0.34260 0.34784 0.34900 0.34954 0.34999 0.35114 0.35260 0.35622 0.35935 0.37634 0.41150 0.41281 0.41802 0.41977 0.42541 0.43068 0.45199 0.45669 0.45825 0.45972 0.46128 0.47566 0.48133 0.52791 RFO step: Lambda=-3.10879407D-09. 1 2 0.00037734 0.00000006 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.67990 2.64465 2.77195 2.57345 2.60292 2.63544 2.84276 2.85532 2.73658 2.93641 2.09566 2.09721 2.93406 2.09328 2.09793 2.92881 2.09391 2.09044 2.09479 2.09080 2.72751 2.68110 2.66729 2.89344 2.09045 2.09141 2.07239 2.66749 2.06899 2.67661 2.67707 2.07072 2.67098 2.07459 2.66983 2.07093 2.67184 2.07078 2.67309 2.07072 2.07043 1.89054 2.19382 2.19863 2.05971 1.91445 2.17400 2.19473 2.14310 1.86748 2.27261 1.90826 1.94384 1.92456 1.91593 1.92008 1.85061 1.92597 1.93084 1.92454 1.91752 1.91231 1.85128 1.95159 1.90674 1.90781 1.90236 1.92336 1.87012 1.94831 1.90899 1.91602 1.90267 1.91763 1.86841 1.87175 2.35853 2.05289 1.88052 2.29809 2.10457 1.99814 1.87004 1.91006 1.91379 1.91070 1.85548 2.14122 2.02526 2.11671 2.03268 2.15076 2.09973 2.09046 2.11318 2.07905 2.17530 2.01262 2.09527 2.10475 2.08922 2.08921 2.10065 2.08749 2.09502 2.09521 2.09243 2.09553 2.09944 2.08968 2.09407 2.08722 2.09760 2.09835 0.00434 -3.13882 3.12565 -0.01750 -0.00683 3.13351 -3.12807 0.01226 -1.26999 2.88707 0.88222 1.84782 -0.27831 -2.28316 -0.00049 -3.14144 0.00020 -3.13941 -3.14084 -0.00005 0.00234 -3.14005 -2.88846 -0.76805 1.28152 0.25132 2.37173 -1.86189 0.26874 2.39449 -1.84628 -2.87184 -0.74609 1.29632 -0.00411 -3.13978 3.13660 0.00093 -0.77651 1.33085 -2.91109 -2.91370 -0.80634 1.23491 1.33942 -2.83640 -0.79515 -0.79571 1.31144 -2.92652 -2.92931 -0.82216 1.22306 1.32658 -2.84945 -0.80424 1.09944 -1.01140 -3.05386 -1.01047 -3.12131 1.11942 -3.05809 1.11425 -0.92821 0.00677 -3.13373 -3.13954 0.00314 3.13406 -0.00821 -0.00115 3.13977 3.13962 -0.00882 -0.00336 3.13138 2.59326 -0.58246 -1.58790 1.51957 0.44140 -2.73432 0.00173 3.14125 -3.13323 0.00629 3.09956 -0.04365 -0.00857 3.13140 -3.10207 0.04698 0.00561 -3.12853 0.00510 3.14055 -3.13487 0.00058 0.00080 -3.14129 3.13491 -0.00719 0.00140 3.13866 -3.13404 0.00322 -0.00433 -3.14159 3.13776 0.00050 0.00000 -0.00001 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 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00004 0.00019 0.00024 0.00021 0.00027 0.00023 0.00029 0.00002 -0.00001 0.00005 0.00001 0.00001 0.00003 -0.00005 -0.00002 -0.00005 -0.00003 0.00001 0.00002 0.00006 0.00002 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 2.67991 2.64464 2.77194 2.57345 2.60292 2.63543 2.84275 2.85531 2.73659 2.93641 2.09566 2.09721 2.93406 2.09328 2.09793 2.92879 2.09391 2.09045 2.09479 2.09081 2.72750 2.68111 2.66730 2.89343 2.09046 2.09140 2.07239 2.66748 2.06900 2.67663 2.67706 2.07072 2.67097 2.07460 2.66984 2.07093 2.67186 2.07078 2.67308 2.07072 2.07043 1.89055 2.19382 2.19863 2.05972 1.91444 2.17402 2.19473 2.14311 1.86749 2.27258 1.90827 1.94390 1.92454 1.91591 1.92009 1.85059 1.92596 1.93084 1.92455 1.91753 1.91233 1.85127 1.95162 1.90672 1.90780 1.90236 1.92336 1.87010 1.94832 1.90898 1.91603 1.90268 1.91762 1.86840 1.87175 2.35854 2.05288 1.88053 2.29808 2.10458 1.99814 1.87003 1.91001 1.91383 1.91072 1.85547 2.14122 2.02526 2.11671 2.03267 2.15071 2.09978 2.09044 2.11320 2.07905 2.17529 2.01262 2.09527 2.10475 2.08922 2.08922 2.10066 2.08748 2.09502 2.09521 2.09243 2.09553 2.09944 2.08968 2.09407 2.08723 2.09761 2.09834 0.00429 -3.13866 3.12586 -0.01710 -0.00679 3.13353 -3.12829 0.01203 -1.27062 2.88638 0.88157 1.84747 -0.27870 -2.28352 -0.00045 -3.14145 0.00016 -3.13941 -3.14076 -0.00001 0.00222 -3.14022 -2.88865 -0.76823 1.28133 0.25136 2.37178 -1.86185 0.26884 2.39459 -1.84619 -2.87169 -0.74595 1.29646 -0.00412 -3.13981 3.13654 0.00086 -0.77647 1.33091 -2.91106 -2.91372 -0.80635 1.23487 1.33944 -2.83637 -0.79515 -0.79572 1.31145 -2.92653 -2.92932 -0.82215 1.22305 1.32658 -2.84944 -0.80424 1.09938 -1.01145 -3.05390 -1.01052 -3.12136 1.11938 -3.05814 1.11421 -0.92823 0.00676 -3.13373 -3.13954 0.00315 3.13405 -0.00817 -0.00117 3.13979 3.13962 -0.00885 -0.00337 3.13134 2.59345 -0.58222 -1.58769 1.51983 0.44163 -2.73403 0.00175 3.14123 -3.13318 0.00630 3.09957 -0.04361 -0.00862 3.13138 -3.10211 0.04694 0.00563 -3.12850 0.00517 3.14057 -3.13484 0.00057 0.00081 -3.14130 3.13491 -0.00720 0.00136 3.13862 -3.13403 0.00322 -0.00433 -3.14159 3.13778 0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001725 0.000377 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.620025e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 3 10 11 12 15 4 5 6 9 7 21 22 8 23 24 8 25 26 27 28 10 12 13 14 29 30 31 15 32 16 17 33 18 34 19 35 20 36 20 37 38 1.4181 1.3995 1.4669 1.3618 1.3774 1.3946 1.5043 1.511 1.4481 1.5539 1.109 1.1098 1.5526 1.1077 1.1102 1.5499 1.108 1.1062 1.1085 1.1064 1.4433 1.4188 1.4115 1.5311 1.1062 1.1067 1.0967 1.4116 1.0949 1.4164 1.4166 1.0958 1.4134 1.0978 1.4128 1.0959 1.4139 1.0958 1.4145 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 3 3 10 12 1 1 4 3 3 6 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 4 4 10 1 1 9 1 1 1 14 14 29 2 2 9 10 10 15 11 11 16 2 2 13 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 1 1 2 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 11 11 15 4 5 5 6 9 9 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 12 12 9 13 13 14 29 30 29 30 30 9 31 31 15 32 32 16 17 17 13 33 33 18 34 34 19 35 35 20 36 36 20 37 37 19 38 38 108.3199 125.6964 125.9724 118.013 109.6901 124.561 125.7489 122.7904 106.9988 130.2108 109.3354 111.3738 110.2694 109.7749 110.0124 106.0321 110.3501 110.6291 110.2683 109.866 109.5673 106.0704 111.818 109.2482 109.3093 108.9969 110.2002 107.1498 111.6299 109.3772 109.7797 109.015 109.8723 107.0523 107.2436 135.134 117.6217 107.7461 131.6708 120.5831 114.4848 107.1453 109.4383 109.6523 109.4751 106.3111 122.6827 116.0388 121.2785 116.4638 123.2293 120.3057 119.7743 121.0763 119.121 124.6355 115.3145 120.0498 120.5935 119.7033 119.7031 120.3586 119.6044 120.0357 120.0469 119.8873 120.0648 120.2891 119.7297 119.9812 119.5891 120.1838 120.2266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 10 10 11 11 3 3 11 11 3 3 3 10 10 10 15 15 12 12 1 1 5 5 1 1 1 4 4 4 3 3 3 9 9 9 3 3 6 6 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 4 4 12 12 4 4 10 10 1 1 9 9 1 1 29 29 30 30 10 10 32 32 11 11 17 17 11 11 16 16 14 14 34 34 14 14 35 35 16 16 36 36 17 17 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 3 3 10 10 10 10 11 11 11 11 11 11 12 12 15 15 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 5 4 5 9 13 9 13 14 29 30 14 29 30 9 31 13 33 6 9 6 9 7 21 22 7 21 22 8 23 24 8 23 24 10 12 10 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 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-4291.5909 -2771.3941 -651.8534 218.6518 -115.6844 332.4560 -26.4232 -24.4627 -101.3244 -1309.5791 -800.1777 -564.5255 -38.7930 -23.9474 76.9030 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:20,18,19,8,7,16,17,6,5,13,15,12,11,14,4,9,3,10,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:38NN2C3C3CCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s1s9;s1;s2s9;s10;s11;s2s13;s14;s14;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.203438 0.000000 1.418144 4.661715 0.000000 2.299744 3.849018 1.394613 0.000000 2.587381 6.157027 1.504322 2.580565 0.000000 3.745435 4.779872 2.551546 1.510972 3.092178 0.000000 3.847129 6.706032 2.495082 2.871465 1.553880 2.566470 0.000000 4.241275 6.190809 2.842093 2.515033 2.570358 1.552639 1.549858 0.000000 2.296331 2.440101 2.285366 1.448135 3.750062 2.684289 4.287256 3.919275 0.000000 1.399488 2.826429 2.284153 2.327982 3.734070 3.813620 4.724744 4.748508 1.443337 0.000000 1.466853 5.333487 2.567169 3.714891 3.127849 5.086731 4.616738 5.319767 3.722640 2.553799 0.000000 3.619003 1.361813 3.692956 2.649988 5.129405 3.432605 5.492352 4.876601 1.418780 2.448465 4.966743 0.000000 2.564648 2.469798 3.675807 3.669112 5.082839 5.100726 6.130392 6.131276 2.479617 1.411471 3.202311 2.819581 0.000000 2.521455 6.217797 3.300853 4.479805 3.511784 5.722485 5.050930 5.688690 4.616999 3.554512 1.531142 5.845553 4.131550 0.000000 3.762753 1.377408 4.616271 4.198969 6.103836 5.426477 6.939057 6.682728 2.774948 2.400112 4.589347 2.348143 1.411572 5.471909 0.000000 3.764868 7.605720 4.384609 5.679452 4.182154 6.813835 5.682624 6.544446 5.959433 4.901394 2.550390 7.227410 5.437019 1.416403 6.809173 0.000000 2.964405 5.946907 3.609513 4.499715 4.005303 5.668424 5.410420 5.690303 4.529425 3.642102 2.567208 5.605819 4.141740 1.416646 5.296091 2.442554 0.000000 4.936642 8.579241 5.446469 6.677299 5.135429 7.712360 6.546312 7.304579 6.988470 5.996832 3.855521 8.213038 6.482420 2.457996 7.794489 1.413422 2.825271 0.000000 4.353878 7.147604 4.840392 5.703672 4.988313 6.717540 6.307242 6.545658 5.813798 5.017487 3.864365 6.826569 5.440110 2.454800 6.512649 2.820065 1.412814 2.444394 0.000000 5.177484 8.382946 5.640382 6.691385 5.487838 7.673510 6.830304 7.308516 6.930442 6.048454 4.372726 8.042923 6.487135 2.842244 7.669764 2.449093 2.452119 1.413878 1.414538 0.000000 2.838254 6.705821 2.169978 3.382639 1.108974 3.998411 2.193258 3.515715 4.388732 4.120351 2.953510 5.784968 5.360641 3.473987 6.497939 3.874752 4.322165 4.955929 5.309687 5.585999 0.000000 3.001310 6.647865 2.156702 3.217232 1.109793 3.696232 2.196930 2.961100 4.305201 4.185081 3.294585 5.668669 5.464516 3.163650 6.530623 3.705793 3.460112 4.414183 4.205230 4.636497 1.772360 0.000000 4.404012 4.650912 3.360015 2.165511 4.005620 1.107715 3.513873 2.192402 2.942400 4.228602 5.791866 3.315242 5.380371 6.305534 5.483650 7.470330 6.017053 8.264561 6.974225 8.047878 4.989073 4.422578 0.000000 4.307024 4.983460 3.185946 2.162805 3.683146 1.110178 2.944464 2.190381 3.113658 4.288013 5.641976 3.658853 5.502998 6.476880 5.721749 7.537930 6.573273 8.537739 7.695451 8.611485 4.397217 4.475925 1.772109 0.000000 4.124290 6.764803 2.871672 3.117209 2.185754 2.781749 1.108049 2.178960 4.436857 4.910279 4.911257 5.566172 6.273580 5.614588 7.029611 6.237878 6.138097 7.240481 7.150951 7.655238 2.436441 3.089960 3.834012 2.731319 0.000000 4.723105 7.777585 3.440311 3.932249 2.185186 3.523931 1.106213 2.193123 5.350161 5.716485 5.284881 6.563291 7.114600 5.505665 7.980496 5.910179 5.880448 6.623690 6.592918 6.942150 2.593676 2.437284 4.358114 3.893399 1.781670 0.000000 4.381072 6.391911 3.086641 2.884954 2.787047 2.186685 2.179541 1.108516 4.179171 4.912992 5.375219 5.132723 6.255657 5.455060 6.832710 6.295520 5.232252 6.871357 5.907437 6.699696 3.841260 2.752517 2.443646 3.088246 3.090685 2.544549 0.000000 5.309083 6.963859 3.904433 3.462304 3.524426 2.190314 2.189059 1.106406 4.814020 5.760406 6.386658 5.613045 7.126521 6.766162 7.581577 7.561987 6.769797 8.287588 7.567108 8.293183 4.355650 3.905412 2.595392 2.439685 2.541264 2.488437 1.781081 0.000000 2.081367 5.142009 3.415681 4.356112 4.172986 5.816484 5.610564 6.245459 4.011819 2.633658 1.106220 5.055752 2.768024 2.169652 4.170008 3.071586 3.060749 4.329008 4.320079 4.837054 3.959322 4.392137 6.462518 6.296193 5.805749 6.335733 6.334933 7.310008 0.000000 2.111163 6.084648 2.824479 4.088858 2.980570 5.321720 4.406846 5.392233 4.328682 3.313306 1.106725 5.625587 4.043393 2.167754 5.401568 2.656810 3.436543 4.058064 4.604493 4.856748 2.424095 3.297961 6.175466 5.743746 4.550751 4.977427 5.586643 6.387477 1.770946 0.000000 4.493876 2.090071 4.282916 3.015733 5.595817 3.300362 5.671335 4.818347 2.198016 3.460142 5.905923 1.096664 3.915299 6.744379 3.323695 8.113299 6.448901 9.064726 7.608014 8.845984 6.337244 6.154228 2.931962 3.384061 5.709277 6.718816 5.117344 5.373001 6.085384 6.502537 0.000000 2.944758 3.444682 4.265833 4.537673 5.530506 6.020621 6.743423 6.917596 3.492556 2.210129 3.057419 3.912953 1.094864 3.895484 2.179680 5.063716 4.033416 6.089280 5.262640 6.176404 5.648073 5.826573 6.366956 6.445743 6.901115 7.661516 6.999387 7.952147 2.300418 3.900385 5.007749 0.000000 4.708909 2.094926 5.665345 5.294527 7.137236 6.510186 8.019656 7.776369 3.869536 3.405527 5.346734 3.314575 2.177696 6.172964 1.095776 7.454478 5.974474 8.393705 7.110710 8.245964 7.477924 7.533038 6.525001 6.777837 8.095934 9.055418 7.904953 8.671535 4.753815 6.167833 4.179927 2.512779 0.000000 4.078518 8.052653 4.678784 6.037974 4.346667 7.157339 5.800298 6.862362 6.365012 5.283405 2.746948 7.666451 5.823137 2.180005 7.230264 1.097828 3.438383 2.177323 3.917871 3.441702 3.763732 4.058069 7.930261 7.757661 6.198701 5.988043 6.763190 7.836479 3.190919 2.422479 8.559151 5.404545 7.868269 0.000000 2.652480 4.984721 3.293105 3.882066 4.035731 5.075676 5.313513 5.335256 3.716802 2.960338 2.772155 4.662811 3.439999 2.177552 4.437619 3.435847 1.095887 3.921135 2.178754 3.444427 4.545120 3.647896 5.290687 5.994263 6.015485 5.932127 4.888977 6.416441 3.170973 3.781747 5.488781 3.540550 5.153515 4.344086 0.000000 5.888694 9.628599 6.353292 7.633584 5.883619 8.620855 7.234740 8.106661 8.005138 7.002432 4.726932 9.256910 7.479954 3.448201 8.816163 2.177643 3.921063 1.095810 3.439214 2.179961 5.574456 5.162068 9.219009 9.414032 7.896337 7.189709 7.690747 9.042137 5.162625 4.746700 10.107606 7.031520 9.393213 2.503443 5.016916 0.000000 5.006518 7.258542 5.413324 6.071789 5.656876 6.988115 6.849867 6.860909 6.112542 5.465020 4.740725 6.973738 5.818638 3.444810 6.717005 3.915833 2.175371 3.438522 1.095779 2.179630 6.128852 4.844847 7.075724 8.022283 7.752950 7.142536 6.106181 7.842286 5.149584 5.564328 7.681397 5.723050 7.270365 5.013635 2.504766 4.346704 0.000000 6.245072 9.314885 6.647420 7.655508 6.425200 8.559455 7.688465 8.114012 7.914374 7.080003 5.468283 8.986630 7.485733 3.937866 8.617927 3.442856 3.445214 2.181082 2.182135 1.095622 6.549272 5.498826 8.872059 9.533088 8.564555 7.706913 7.417830 9.052483 5.909044 5.931692 9.756365 7.163554 9.155749 4.347121 4.349758 2.513712 2.513677 0.000000 0.4645552 0.2627861 0.1918511 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= 231 231 231 231 231 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 11095 LenP2D= 36011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.34D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 231 231 231 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -804.823487442671 -804.896407501949 -0.072920059278 -805.061022660391 -0.164615158442 -804.530627969555 0.530394690836 -805.067286606135 -0.536658636580 -805.128674568180 -0.061387962045 -805.129048199200 -0.000373631020 -805.129152386334 -0.000104187134 -805.129156911255 -0.000004524921 -805.129523524510 -0.000366613255 -805.129524525092 -0.000001000582 -805.129524433697 0.000000091395 -805.129525169751 -0.000000736055 -805.129525225131 -0.000000055379 -805.129525227312 -0.000000002181 -805.129525227879 -0.000000000567 -805.129525227939 -0.000000000060 -805.129525227998 -0.000000000060 -805.129525228 18 8.015023910058e+02 -4.809354084149e+03 1.732826079314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47714733e+00 1.63846807e+00 -4.34268019e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002078817 -0.005620793 0.001931723 0.003351588 -0.013875932 0.000371399 0.000129537 -0.011460637 -0.003898418 -0.003503638 -0.004458402 -0.002052255 -0.008632240 0.004666233 -0.000797540 0.010205738 0.003196115 0.005117808 0.000848541 0.006173303 -0.002969223 0.002850201 0.003385780 0.005921997 -0.007494103 0.002962593 -0.004097305 0.001314675 0.007234760 -0.002380425 0.005123408 -0.000804383 -0.010677998 0.001890828 0.004544038 0.001943008 -0.006588503 0.011190822 -0.002830563 0.004221527 0.002639370 -0.009672213 0.011184514 -0.010416993 0.005621060 -0.000695051 0.002424147 -0.002457288 0.004657849 -0.006222113 0.001931875 -0.007796198 0.008024154 -0.000822142 0.000207149 -0.007243655 0.007677125 -0.008311058 0.001407859 0.006472898 -0.000553530 0.000612518 -0.000719948 0.000550208 0.001377318 -0.000952521 0.000480440 0.000775427 -0.000155251 0.000852925 0.001569332 0.001066338 0.000683635 -0.000858695 -0.000070478 -0.000811211 0.000551038 0.000114813 -0.001321843 -0.000434476 -0.000152077 0.000689626 0.000901254 -0.000070049 0.005092107 0.005154211 0.004203450 -0.001175052 -0.004337831 0.005097161 0.001466047 -0.000785435 0.000770004 -0.006174790 -0.004751799 -0.004388173 -0.001108221 0.000003104 -0.000626405 0.001580652 0.003382158 -0.004957379 0.002301411 -0.002215066 0.000439349 -0.003274247 0.003525717 -0.000255068 -0.000563180 -0.002761614 0.003225099 -0.003758556 0.000546573 0.003097611 0.013875932 0.004582907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -805.134286195659 -805.134303601834 -0.000017406175 -805.134303578006 0.000000023828 -805.134303656227 -0.000000078221 -805.134303666702 -0.000000010476 -805.134303668607 -0.000000001904 -805.134303668686 -0.000000000079 -805.134303668711 -0.000000000025 -805.134303669 8 8.009599661528e+02 -4.779301363683e+03 1.718108884540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.050028 -13.976933 -9.957325 -9.941273 -9.934579 -9.927394 -9.919957 -9.917675 -9.916618 -9.916297 -9.915065 -9.914590 -9.912477 -9.910410 -9.906918 -9.902039 -9.900645 -9.898474 -9.896336 -9.896168 -0.909068 -0.839684 -0.789681 -0.760821 -0.737395 -0.701055 -0.697386 -0.683415 -0.672362 -0.654167 -0.632854 -0.584681 -0.558113 -0.556714 -0.546144 -0.534460 -0.524113 -0.488689 -0.477054 -0.463258 -0.448072 -0.426624 -0.419250 -0.415148 -0.407723 -0.396746 -0.394724 -0.387377 -0.384506 -0.380742 -0.373649 -0.361455 -0.358629 -0.352759 -0.351076 -0.334659 -0.326389 -0.318242 -0.310527 -0.306910 -0.297980 -0.289129 -0.285810 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2.381733 2.254070 2.317132 2.113405 2.176855 2.387296 2.640820 2.433045 2.986759 2.297954 2.327137 1.843101 2.056758 2.235880 2.183259 2.150171 2.489430 2.633711 2.485010 2.397360 2.200567 2.294474 2.829250 2.878196 2.520751 2.926016 2.834005 2.896265 2.953719 2.811587 2.957647 3.058358 3.007124 2.877895 2.963799 2.933242 2.937653 2.869738 2.835258 2.701901 2.826356 2.677089 2.670990 2.758131 2.770368 2.607494 2.762136 2.998959 2.761009 2.702910 2.800952 2.941995 2.931603 2.823098 2.833518 2.782618 2.859611 2.852645 2.851153 3.251979 3.367038 4.068203 57.409342 57.407901 57.411016 57.411532 57.406359 57.410981 57.411162 57.405788 57.404811 57.403877 57.388323 57.387007 57.389944 57.388531 57.395120 57.391698 57.381811 57.393532 80.069278 80.071845 8.009599661528D+02 PT4731.300S 2017-11-30T01:14:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.232209 -0.010876 0.212830 0.130148 -0.474174 -0.519924 -0.416969 -0.418080 0.138788 0.269561 -0.619323 -0.507562 -0.304130 0.535391 -0.368030 -0.454360 -0.371383 -0.222765 -0.233300 -0.244455 0.209809 0.239646 0.219029 0.218157 0.212168 0.209410 0.211741 0.209107 0.233829 0.230361 0.248234 0.236958 0.236245 0.235104 0.259000 0.231938 0.234527 0.235561 0.00000 -9.92739 -9.91996 -9.91767 -9.91662 -9.91630 -9.91507 -9.91459 -9.91248 -9.91041 -9.90692 -9.90204 -9.90064 -9.89847 -9.89634 -9.89617 -0.90907 -0.83968 -0.78968 -0.76082 -0.73739 -0.70105 -0.69739 -0.68341 -0.67236 -0.65417 -0.63285 -0.58468 -0.55811 -0.55671 -0.54614 -0.53446 -0.52411 -0.48869 -0.47705 -0.46326 -0.44807 -0.42662 -0.41925 -0.41515 -0.40772 -0.39675 -0.39472 -0.38738 -0.38451 -0.38074 -0.37365 -0.36146 -0.35863 -0.35276 -0.35108 -0.33466 -0.32639 -0.31824 -0.31053 -0.30691 -0.29798 -0.28913 -0.28581 -0.28102 -0.24362 -0.23564 -0.23147 -0.20860 -0.18369 -0.17651 -0.04836 -0.04828 -0.04540 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197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.05003 -13.97693 -9.95733 -9.94127 -9.93458 -9.92739 -9.91996 -9.91767 -9.91662 -9.91630 -9.91507 -9.91459 -9.91248 -9.91041 -9.90692 -9.90204 -9.90064 -9.89847 -9.89634 -9.89617 -0.90907 -0.83968 -0.78968 -0.76082 -0.73739 -0.70105 -0.69739 -0.68341 -0.67236 -0.65417 -0.63285 -0.58468 -0.55811 -0.55671 -0.54614 -0.53446 -0.52411 -0.48869 -0.47705 -0.46326 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-176.1742 -1406.0944 -847.3095 -558.6224 -78.1692 -6.1661 87.5959 0 -805.1343037 8.117E-9 7.074E-6 -0.6106189,-4.1843002,4.7949191,8.8900171,1.953567,0.420654 C01 [X(C18H18N2)] -1.4889705 1.6651271 -0.3475942 @ -0.000007477 -0.000017234 0.000018050 0.000001051 0.000009593 0.000006088 0.000004580 0.000003451 -0.000019750 -0.000003474 0.000007652 -0.000005525 0.000004470 -0.000001212 -0.000003217 0.000003852 -0.000002591 -0.000003359 0.000005586 -0.000006962 -0.000000369 -0.000001169 0.000001292 -0.000013924 -0.000008870 0.000002270 0.000001161 0.000004260 0.000011811 0.000004154 -0.000010219 0.000007452 -0.000003386 0.000002689 -0.000017853 -0.000008141 0.000002576 -0.000020064 0.000003955 0.000013858 -0.000012297 0.000008901 -0.000009726 0.000000448 -0.000002257 -0.000014282 0.000008060 0.000010426 -0.000002351 0.000006052 -0.000001779 0.000003270 0.000001275 -0.000002224 -0.000003374 0.000007835 0.000009958 0.000008311 -0.000000203 0.000012604 -0.000003221 0.000002900 -0.000002353 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AuxInfo=1/0/N:20,18,19,8,7,16,17,6,5,13,15,12,11,14,4,9,3,10,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:38NN2C3C3CCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s1s9;s1;s2s9;s10;s11;s2s13;s14;s14;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000217857 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:20,18,19,8,7,16,17,6,5,13,15,12,11,14,4,9,3,10,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:38NN2C3C3CCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s1s9;s1;s2s9;s10;s11;s2s13;s14;s14;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18251.inp" -scrdir="/scratch/" chk=000217857-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 000217857 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000036 0.065884 0.019038 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.981404e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1455.0981970831 236 552 236 70 70 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:20,18,19,8,7,16,17,6,5,13,15,12,11,14,4,9,3,10,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:38NN2C3C3CCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s1s9;s1;s2s9;s10;s11;s2s13;s14;s14;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.203438 0.000000 1.418144 4.661715 0.000000 2.299744 3.849018 1.394613 0.000000 2.587381 6.157027 1.504322 2.580565 0.000000 3.745434 4.779872 2.551546 1.510971 3.092177 0.000000 3.847129 6.706032 2.495082 2.871464 1.553880 2.566470 0.000000 4.241276 6.190810 2.842094 2.515033 2.570357 1.552639 1.549858 0.000000 2.296332 2.440102 2.285366 1.448135 3.750062 2.684288 4.287255 3.919275 0.000000 1.399488 2.826429 2.284153 2.327982 3.734070 3.813619 4.724744 4.748508 1.443337 0.000000 1.466854 5.333488 2.567169 3.714891 3.127850 5.086731 4.616738 5.319768 3.722640 2.553800 0.000000 3.619002 1.361813 3.692956 2.649988 5.129405 3.432605 5.492352 4.876601 1.418779 2.448465 4.966743 0.000000 2.564648 2.469798 3.675807 3.669113 5.082840 5.100726 6.130392 6.131277 2.479618 1.411471 3.202311 2.819581 0.000000 2.521454 6.217797 3.300853 4.479805 3.511784 5.722484 5.050929 5.688690 4.616998 3.554512 1.531141 5.845553 4.131549 0.000000 3.762753 1.377408 4.616270 4.198969 6.103835 5.426476 6.939056 6.682728 2.774948 2.400111 4.589347 2.348143 1.411572 5.471908 0.000000 3.764868 7.605721 4.384609 5.679453 4.182155 6.813835 5.682624 6.544446 5.959433 4.901394 2.550390 7.227410 5.437019 1.416403 6.809173 0.000000 2.964405 5.946907 3.609513 4.499715 4.005304 5.668424 5.410420 5.690303 4.529425 3.642101 2.567208 5.605819 4.141740 1.416646 5.296091 2.442555 0.000000 4.936642 8.579242 5.446470 6.677299 5.135429 7.712360 6.546312 7.304580 6.988471 5.996832 3.855521 8.213038 6.482420 2.457997 7.794488 1.413422 2.825272 0.000000 4.353877 7.147604 4.840392 5.703672 4.988313 6.717539 6.307242 6.545659 5.813798 5.017487 3.864365 6.826569 5.440110 2.454800 6.512648 2.820065 1.412814 2.444394 0.000000 5.177484 8.382946 5.640382 6.691385 5.487839 7.673510 6.830304 7.308516 6.930442 6.048454 4.372726 8.042923 6.487135 2.842245 7.669764 2.449093 2.452119 1.413879 1.414538 0.000000 2.838254 6.705822 2.169979 3.382639 1.108974 3.998411 2.193258 3.515715 4.388733 4.120351 2.953510 5.784968 5.360642 3.473986 6.497939 3.874752 4.322165 4.955929 5.309687 5.585999 0.000000 3.001310 6.647865 2.156703 3.217233 1.109794 3.696232 2.196930 2.961100 4.305201 4.185081 3.294585 5.668669 5.464516 3.163650 6.530623 3.705794 3.460111 4.414183 4.205229 4.636497 1.772361 0.000000 4.404012 4.650912 3.360015 2.165510 4.005619 1.107716 3.513873 2.192402 2.942400 4.228602 5.791866 3.315242 5.380372 6.305533 5.483650 7.470330 6.017053 8.264561 6.974224 8.047878 4.989073 4.422578 0.000000 4.307025 4.983461 3.185946 2.162805 3.683146 1.110179 2.944464 2.190382 3.113658 4.288014 5.641977 3.658853 5.502999 6.476881 5.721750 7.537931 6.573273 8.537740 7.695452 8.611486 4.397217 4.475926 1.772110 0.000000 4.124291 6.764804 2.871672 3.117209 2.185754 2.781749 1.108049 2.178960 4.436857 4.910279 4.911257 5.566173 6.273581 5.614588 7.029611 6.237879 6.138097 7.240482 7.150951 7.655238 2.436442 3.089961 3.834012 2.731319 0.000000 4.723105 7.777586 3.440311 3.932249 2.185186 3.523931 1.106213 2.193123 5.350161 5.716485 5.284881 6.563290 7.114601 5.505665 7.980496 5.910180 5.880449 6.623691 6.592918 6.942151 2.593676 2.437284 4.358113 3.893399 1.781669 0.000000 4.381072 6.391911 3.086641 2.884953 2.787046 2.186684 2.179540 1.108516 4.179170 4.912991 5.375219 5.132722 6.255657 5.455060 6.832709 6.295520 5.232252 6.871357 5.907438 6.699696 3.841260 2.752517 2.443645 3.088245 3.090684 2.544550 0.000000 5.309083 6.963859 3.904433 3.462304 3.524425 2.190314 2.189060 1.106405 4.814020 5.760405 6.386658 5.613045 7.126521 6.766162 7.581576 7.561987 6.769797 8.287589 7.567107 8.293183 4.355651 3.905412 2.595391 2.439685 2.541264 2.488437 1.781081 0.000000 2.081367 5.142009 3.415681 4.356111 4.172986 5.816483 5.610563 6.245459 4.011819 2.633658 1.106219 5.055751 2.768024 2.169651 4.170008 3.071587 3.060749 4.329008 4.320079 4.837055 3.959322 4.392137 6.462517 6.296193 5.805750 6.335733 6.334932 7.310007 0.000000 2.111163 6.084649 2.824479 4.088858 2.980570 5.321719 4.406845 5.392233 4.328682 3.313306 1.106725 5.625587 4.043393 2.167754 5.401568 2.656810 3.436543 4.058064 4.604493 4.856748 2.424095 3.297961 6.175466 5.743747 4.550751 4.977427 5.586642 6.387477 1.770946 0.000000 4.493876 2.090071 4.282916 3.015733 5.595817 3.300362 5.671336 4.818347 2.198016 3.460142 5.905924 1.096664 3.915299 6.744378 3.323695 8.113300 6.448901 9.064727 7.608014 8.845985 6.337245 6.154228 2.931963 3.384062 5.709277 6.718817 5.117343 5.373001 6.085384 6.502537 0.000000 2.944758 3.444682 4.265833 4.537673 5.530506 6.020620 6.743423 6.917597 3.492557 2.210129 3.057420 3.912953 1.094863 3.895483 2.179680 5.063717 4.033416 6.089280 5.262640 6.176404 5.648073 5.826573 6.366956 6.445744 6.901115 7.661516 6.999387 7.952147 2.300417 3.900385 5.007749 0.000000 4.708908 2.094926 5.665345 5.294527 7.137236 6.510186 8.019656 7.776369 3.869536 3.405527 5.346734 3.314575 2.177695 6.172963 1.095776 7.454478 5.974474 8.393705 7.110709 8.245964 7.477924 7.533038 6.525001 6.777837 8.095934 9.055418 7.904952 8.671535 4.753815 6.167833 4.179927 2.512778 0.000000 4.078518 8.052653 4.678784 6.037974 4.346667 7.157338 5.800297 6.862363 6.365012 5.283405 2.746947 7.666451 5.823136 2.180005 7.230263 1.097828 3.438383 2.177324 3.917871 3.441702 3.763731 4.058069 7.930260 7.757661 6.198701 5.988043 6.763190 7.836479 3.190918 2.422478 8.559151 5.404545 7.868268 0.000000 2.652480 4.984722 3.293105 3.882067 4.035732 5.075676 5.313513 5.335257 3.716803 2.960338 2.772156 4.662811 3.439999 2.177552 4.437619 3.435847 1.095887 3.921135 2.178753 3.444427 4.545120 3.647896 5.290688 5.994264 6.015486 5.932127 4.888977 6.416441 3.170972 3.781747 5.488781 3.540550 5.153515 4.344086 0.000000 5.888694 9.628599 6.353292 7.633584 5.883619 8.620855 7.234739 8.106661 8.005138 7.002432 4.726931 9.256910 7.479954 3.448202 8.816162 2.177643 3.921064 1.095810 3.439215 2.179961 5.574456 5.162068 9.219009 9.414033 7.896337 7.189709 7.690747 9.042137 5.162625 4.746701 10.107606 7.031520 9.393213 2.503444 5.016916 0.000000 5.006518 7.258543 5.413324 6.071789 5.656876 6.988115 6.849866 6.860910 6.112543 5.465020 4.740725 6.973739 5.818638 3.444810 6.717005 3.915833 2.175371 3.438523 1.095779 2.179630 6.128852 4.844847 7.075724 8.022284 7.752950 7.142537 6.106181 7.842286 5.149584 5.564327 7.681398 5.723050 7.270365 5.013636 2.504766 4.346703 0.000000 6.245072 9.314885 6.647419 7.655508 6.425200 8.559455 7.688464 8.114012 7.914374 7.080003 5.468283 8.986630 7.485732 3.937866 8.617926 3.442856 3.445214 2.181082 2.182134 1.095622 6.549271 5.498826 8.872058 9.533088 8.564555 7.706913 7.417830 9.052483 5.909044 5.931692 9.756365 7.163554 9.155748 4.347122 4.349757 2.513712 2.513676 0.000000 C18H18N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:20,18,19,8,7,16,17,6,5,13,15,12,11,14,4,9,3,10,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:38NN2C3C3CCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s4;s1s9;s1;s2s9;s10;s11;s2s13;s14;s14;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4645552 0.2627861 0.1918511 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= 12246 NPrTT= 62602 LenC2= 11095 LenP2D= 36011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.34D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 231 231 231 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -804.847084866254 -804.916277161581 -0.069192295327 -805.069010432366 -0.152733270785 -804.554529720431 0.514480711935 -805.074198308337 -0.519668587905 -805.133986575642 -0.059788267306 -805.134313102828 -0.000326527186 -805.134403577641 -0.000090474813 -805.134407831825 -0.000004254184 -805.134284988718 0.000122843107 -805.134284893482 0.000000095236 -805.134285502738 -0.000000609256 -805.134285632317 -0.000000129579 -805.134285669745 -0.000000037428 -805.134285671324 -0.000000001579 -805.134285671592 -0.000000000268 -805.134285671600 -0.000000000008 -805.134285671613 -0.000000000013 -805.134285672 18 8.009601383884e+02 -4.779301771140e+03 1.718109149997e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729672. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 4.62D+02 1.09D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.32D+02 2.01D+00. 114 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 8.08D-01 6.77D-02. 114 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 5.80D-04 2.27D-03. 72 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.08D-07 2.85D-05. 10 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 9.14D-12 2.85D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 3.30D-15 5.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 541 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.319 -23.999 205.968 16.489 -3.695 151.792 446.191 -66.091 369.046 60.273 -18.226 305.454 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3593.900S 2017-11-30T01:29:44.000+01:00 -14.05002 -13.97693 -9.95732 -9.94128 -9.93457 -9.92738 -9.91996 -9.91768 -9.91661 -9.91629 -9.91506 -9.91458 -9.91247 -9.91041 -9.90692 -9.90203 -9.90064 -9.89847 -9.89632 -9.89616 -0.90907 -0.83968 -0.78968 -0.76082 -0.73739 -0.70105 -0.69738 -0.68341 -0.67236 -0.65417 -0.63285 -0.58468 -0.55811 -0.55671 -0.54614 -0.53446 -0.52411 -0.48869 -0.47706 -0.46326 -0.44807 -0.42662 -0.41925 -0.41515 -0.40772 -0.39674 -0.39472 -0.38737 -0.38451 -0.38074 -0.37365 -0.36145 -0.35863 -0.35276 -0.35108 -0.33466 -0.32638 -0.31824 -0.31053 -0.30691 -0.29798 -0.28913 -0.28581 -0.28102 -0.24362 -0.23564 -0.23147 -0.20860 -0.18369 -0.17650 -0.04835 -0.04827 -0.04539 -0.02181 0.02440 0.07129 0.07350 0.08353 0.08982 0.09053 0.10101 0.10632 0.11025 0.11681 0.12101 0.12411 0.12753 0.13596 0.13790 0.14481 0.15135 0.15322 0.15631 0.16218 0.16704 0.17428 0.17564 0.18350 0.18467 0.18979 0.20216 0.20727 0.21399 0.21601 0.21958 0.23599 0.24507 0.25108 0.25186 0.25835 0.26313 0.26699 0.27326 0.28517 0.29069 0.29296 0.29713 0.30239 0.30544 0.30832 0.31400 0.32503 0.33076 0.33471 0.33538 0.34292 0.34928 0.35673 0.36470 0.37147 0.37185 0.37708 0.38350 0.38682 0.38899 0.39329 0.40206 0.41097 0.41659 0.42087 0.42424 0.42712 0.43570 0.44572 0.44870 0.45947 0.46729 0.47481 0.48166 0.49272 0.50073 0.50954 0.52177 0.53316 0.55326 0.55733 0.56916 0.57085 0.58454 0.59367 0.61129 0.61897 0.62058 0.62708 0.64294 0.64860 0.65778 0.67695 0.68139 0.69129 0.70827 0.71040 0.75471 0.79691 0.80971 0.83315 0.87330 0.87597 0.88576 0.90309 0.90514 0.92675 0.93603 0.95258 0.96365 0.96726 0.98342 0.99013 0.99921 1.02082 1.03383 1.05672 1.07455 1.09273 1.09788 1.11259 1.12983 1.13267 1.15345 1.17423 1.17656 1.18384 1.18593 1.20272 1.23726 1.26879 1.27964 1.28242 1.33177 1.34525 1.37784 1.42384 1.44668 1.48751 1.51988 1.60388 22.29426 22.35016 22.51257 22.52619 22.54794 22.55404 22.59570 22.60705 22.61494 22.62995 22.65160 22.66598 22.67371 22.68383 22.69168 22.73002 22.76846 22.82902 31.53465 31.56873 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.256699 -0.018316 0.199775 0.124628 -0.475715 -0.512298 -0.409712 -0.412154 0.141633 0.288511 -0.580924 -0.503568 -0.308696 0.494552 -0.358570 -0.432197 -0.382247 -0.218246 -0.224736 -0.243177 0.213321 0.240103 0.219753 0.216321 0.210179 0.207962 0.209183 0.207271 0.238438 0.234125 0.247428 0.229234 0.234281 0.229249 0.260777 0.228419 0.230693 0.231417 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N C C C C C C C C C C C C C C C C C C -0.256699 -0.018316 0.199775 0.124628 -0.022291 -0.076223 0.008430 0.004300 0.141633 0.288511 -0.108361 -0.256140 -0.079462 0.494552 -0.124289 -0.202947 -0.121470 0.010174 0.005957 -0.011760 0.00000 -1.80459592e+00 1.24233875e+00 -5.57832831e-01 2.41318787e+02 -2.39992959e+01 2.05967852e+02 1.64889015e+01 -3.69513820e+00 1.51792164e+02 -9.8115 -4.5984 -0.0001 0.0004 0.0005 5.4092 17.9598 22.6145 38.3754 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6590 22.4661 38.3430 76.7678 117.7136 148.2785 167.2946 181.4536 191.1948 251.3914 282.4770 304.2878 308.8852 345.3184 391.8805 402.6640 420.7785 452.1040 462.9828 516.3874 552.2211 560.5890 592.3628 614.2555 624.0503 632.2149 658.3401 701.6053 707.7914 743.9468 764.9509 795.4600 800.8198 805.0965 823.0683 828.9772 855.3245 859.3604 903.2459 911.2598 912.3651 935.3353 959.6718 961.9324 979.1667 989.9069 995.2141 1006.1749 1025.3856 1027.3588 1050.1066 1079.1612 1087.6123 1094.5532 1132.7963 1151.4599 1169.3278 1173.1494 1187.7270 1189.9079 1204.8402 1211.7882 1236.7470 1248.5455 1263.4548 1300.0802 1306.9465 1319.1728 1334.3097 1337.4722 1343.2001 1349.0576 1362.8897 1371.2907 1387.8381 1411.8085 1426.5329 1442.0873 1456.2606 1464.0181 1465.7040 1469.8087 1474.1814 1474.8387 1485.7465 1548.0239 1585.6147 1595.7685 1605.4301 1615.1746 2956.2169 2957.5327 2979.3122 2982.4300 2990.9616 3004.6714 3012.5108 3039.3268 3043.6816 3051.9023 3111.6904 3118.6418 3126.8843 3128.1909 3137.7735 3148.5574 3151.6297 3165.1090 4.5619 3.9667 4.5505 3.1091 2.8370 4.0371 4.0729 3.6156 4.1840 3.4262 2.0494 2.6047 3.0253 3.5155 4.7470 2.8241 2.7899 2.8318 2.8304 3.8874 5.2968 4.3521 4.8664 5.7582 4.9973 3.9630 3.7346 3.2991 2.4640 1.6456 4.4086 3.9452 3.1029 1.5353 1.5132 3.0540 1.2607 2.2598 1.4372 1.4486 1.4090 1.4327 3.8773 2.4510 1.3872 6.1589 1.4843 1.9005 2.2604 2.0899 3.3205 1.8563 1.6170 1.8688 1.1500 1.5205 2.0598 1.0553 1.4889 1.7190 2.0503 2.0091 1.2993 1.3367 1.4938 1.5936 1.4387 1.3762 1.7100 1.4838 1.9285 1.4177 2.3659 3.0044 4.4484 3.4715 2.8003 2.1538 1.1336 1.3225 1.1755 1.1825 1.7199 1.3073 2.0324 6.8818 7.4424 6.1510 7.3727 5.9725 1.0641 1.0598 1.0649 1.0666 1.0597 1.0933 1.0941 1.1014 1.0988 1.1041 1.0881 1.0908 1.0860 1.0877 1.0911 1.0959 1.0978 1.1015 0.0008 0.0012 0.0039 0.0108 0.0232 0.0523 0.0672 0.0701 0.0901 0.1276 0.0963 0.1421 0.1701 0.2470 0.4295 0.2698 0.2910 0.3410 0.3575 0.6107 0.9517 0.8058 1.0061 1.2801 1.1466 0.9333 0.9537 0.9568 0.7273 0.5366 1.5199 1.4708 1.1724 0.5863 0.6040 1.2365 0.5434 0.9833 0.6908 0.7087 0.6910 0.7385 2.1039 1.3362 0.7836 3.5558 0.8662 1.1336 1.4003 1.2996 2.1573 1.2737 1.1270 1.3191 0.8695 1.1878 1.6594 0.8557 1.2375 1.4340 1.7536 1.7382 1.1709 1.2277 1.4049 1.5869 1.4478 1.4110 1.7937 1.5638 2.0500 1.5201 2.5892 3.3286 5.0481 4.0768 3.3575 2.6390 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