Gaussian 09 GINC-KIMIK2028 CBGUSER 000070889 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.21369999999973 0 1 AuxInfo=1/0/N:18,26,16,17,24,25,12,13,22,23,9,15,20,10,19,8,14,11,21,7,6,3,1,2,5,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,19.3,22.1,24.1,25.1/rA:46OO1O1OO1NNCCC3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s1s2s8;s10;s10;s3s6;s7s14;s12;s13;s16s17;;s4s19;s4s5s7;s19;s19;s22;s23;s24s25;s8;s9;s9;s6;s12;s13;s15;s15;s16;s17;s18;s7;s20;s20;s1;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20522.inp" -scrdir="/scratch/" chk=000070889.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070889 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 16 16 16 16 16 14 14 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 22 22 23 23 24 24 25 25 26 11 41 11 14 20 21 21 8 14 30 15 21 38 9 11 27 10 28 29 12 13 16 31 17 32 15 33 34 18 35 18 36 37 20 22 23 39 40 24 42 25 43 26 44 26 45 46 1.3545 0.9809 1.2266 1.2284 1.432 1.3666 1.2267 1.4455 1.3873 1.016 1.433 1.3854 1.0157 1.5341 1.5217 1.0968 1.5097 1.0991 1.0983 1.3949 1.3949 1.3949 1.0868 1.3949 1.0868 1.5137 1.0939 1.0946 1.3949 1.086 1.3947 1.086 1.086 1.5005 1.3949 1.3949 1.0972 1.097 1.395 1.0867 1.3949 1.0868 1.3948 1.0861 1.3947 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 11 20 8 8 14 15 15 21 6 6 6 9 9 11 8 8 8 10 10 28 9 9 12 1 1 2 10 10 16 10 10 17 3 3 6 7 7 7 14 14 33 12 12 18 13 13 18 16 16 17 20 20 22 4 4 4 19 19 39 4 4 5 19 19 24 19 19 25 22 22 26 23 23 26 24 24 25 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 41 21 14 30 30 21 38 38 9 11 27 11 27 27 10 28 29 28 29 29 12 13 13 2 8 8 16 31 31 17 32 32 6 15 15 14 33 34 33 34 34 18 35 35 18 36 36 17 37 37 22 23 23 19 39 40 39 40 40 5 7 7 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 111.9582 115.8526 123.2733 117.4013 119.2337 124.1208 118.1489 117.7253 111.1268 111.1373 108.3323 109.9772 109.8947 106.2375 112.9735 110.072 110.1779 109.0486 109.2245 105.0333 120.0107 119.9926 119.9967 122.2062 114.8404 122.9525 119.9963 120.8077 119.1959 120.0056 120.6568 119.3375 125.2621 123.1881 111.5073 109.5635 108.5493 109.3099 108.8717 111.1356 109.3671 120.0021 120.0068 119.9911 119.9973 120.0118 119.9908 120.0019 119.9881 120.01 120.0031 119.9988 119.9981 109.0521 109.7041 109.7247 110.1858 110.1817 107.98 124.5762 110.086 125.3377 119.9936 120.6901 119.3161 120.0039 120.6791 119.3168 119.9977 120.002 120.0002 119.9966 120.0077 119.9957 120.0099 119.9964 119.9937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 21 21 21 20 20 14 14 14 30 30 30 8 8 30 30 21 21 21 38 38 38 15 15 38 38 6 6 6 11 11 11 27 27 27 6 6 9 9 27 27 8 8 28 28 29 29 9 9 13 13 9 9 12 12 10 10 31 31 10 10 32 32 3 3 3 6 6 6 12 12 35 35 13 13 36 36 22 22 22 23 23 23 20 20 23 23 20 20 22 22 19 19 42 42 19 19 43 43 22 22 44 44 23 23 45 45 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 11 11 20 20 20 21 21 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 15 21 21 21 21 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 2 8 19 39 40 5 7 9 11 27 9 11 27 3 15 3 15 14 33 34 14 33 34 4 5 4 5 10 28 29 10 28 29 10 28 29 1 2 1 2 1 2 12 13 12 13 12 13 16 31 16 31 17 32 17 32 18 35 18 35 18 36 18 36 7 33 34 7 33 34 17 37 17 37 16 37 16 37 4 39 40 4 39 40 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 46 -0.1158 -179.7763 179.9954 59.2351 -59.2366 0.0001 -179.9951 121.2652 -115.9098 0.4446 -62.2501 60.5749 176.9293 0.0119 177.6952 -176.4116 1.2717 -89.9986 151.2298 32.0064 89.1645 -29.6071 -148.8305 -179.9989 0.0059 0.8347 -179.1604 -58.1722 63.9894 179.361 178.3368 -59.5016 55.87 61.724 -176.1145 -60.7428 -4.8813 175.461 118.6035 -61.0542 -122.5154 57.8269 89.9938 -89.9703 -32.7397 147.2962 -147.0083 33.0276 -179.9763 0.1363 -0.0122 -179.8996 179.9843 0.1211 0.0203 -179.843 0.0033 179.9958 179.8925 -0.1149 -0.0194 -179.9502 179.8457 -0.0851 -33.0486 85.5234 -153.9541 149.2117 -92.2163 28.3062 -0.0024 179.9594 -179.9949 -0.0332 0.0104 -179.9513 179.9413 -0.0205 89.9987 -149.5364 -30.489 -89.9736 30.4913 149.5387 -179.9821 -0.1115 -0.0098 179.8608 179.9904 0.1122 0.0181 -179.8602 0.0026 179.9615 -179.8698 0.0891 -0.0191 -179.9708 179.8608 -0.0909 -0.0036 179.9841 -179.9625 0.0252 0.0119 -179.9758 179.9636 -0.0241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 276 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 15323 LenP2D= 46715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.00D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00100 0.00138 0.00200 0.00406 0.00460 0.00625 0.00976 0.01400 0.01578 0.01634 0.01694 0.02088 0.02125 0.02149 0.02150 0.02155 0.02158 0.02159 0.02160 0.02161 0.02165 0.02168 0.02169 0.02195 0.02214 0.02248 0.02289 0.02448 0.02648 0.03341 0.03622 0.03854 0.04430 0.04665 0.04996 0.05504 0.05681 0.06492 0.06552 0.06657 0.06934 0.07106 0.09062 0.10020 0.10596 0.11575 0.12949 0.13926 0.14600 0.15423 0.15651 0.15894 0.15953 0.15989 0.15998 0.16002 0.16008 0.16016 0.16031 0.16136 0.16172 0.16478 0.18383 0.20172 0.21676 0.21906 0.21989 0.22030 0.22238 0.22383 0.23318 0.23496 0.23581 0.23961 0.24179 0.24724 0.25091 0.25351 0.26054 0.26483 0.27302 0.27898 0.30180 0.30434 0.30687 0.32193 0.32660 0.33811 0.33881 0.33954 0.33998 0.34090 0.34339 0.34426 0.34900 0.35192 0.35218 0.35236 0.35260 0.35272 0.35273 0.35297 0.35360 0.35676 0.35771 0.37090 0.39062 0.42104 0.42373 0.42475 0.42764 0.43129 0.45085 0.45326 0.46308 0.46471 0.46494 0.46546 0.46579 0.46792 0.46994 0.48001 0.48430 0.49231 0.49517 0.51314 0.53010 0.75939 0.87718 0.91429 0.93409 RFO step: Lambda=-1.46460435D-08. 1 2 3 0.00126320 0.00000115 0.00000000 0.00000070 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A74 A75 A76 A77 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 2.63823 1.88293 2.36436 2.39714 2.84688 2.64390 2.39963 2.75346 2.60586 1.95034 2.78256 2.59124 1.92838 2.95492 2.90495 2.09644 2.87119 2.09221 2.08675 2.67869 2.68076 2.67103 2.07334 2.66956 2.07382 2.92408 2.07967 2.09037 2.67163 2.07096 2.67337 2.07093 2.07090 2.85283 2.67941 2.67970 2.08572 2.08550 2.66919 2.07279 2.66908 2.07278 2.67326 2.07030 2.67321 2.07009 2.07053 1.89794 2.03597 2.12254 2.10126 2.05897 2.13123 2.09432 2.05756 1.96662 1.98214 1.85463 1.90759 1.90037 1.84631 1.96076 1.89179 1.86832 1.93016 1.93653 1.87288 2.11210 2.10182 2.06906 2.13274 1.97881 2.17161 2.11088 2.08027 2.09204 2.10810 2.08477 2.09030 2.16494 2.12554 1.99233 2.00986 1.89323 1.89590 1.86512 1.89814 1.89912 2.09397 2.09076 2.09846 2.09654 2.09194 2.09471 2.08782 2.09772 2.09765 2.10117 2.10514 2.07688 1.90628 1.87851 1.83595 1.97265 1.95122 1.91276 2.17921 1.92343 2.18054 2.10478 2.08568 2.09272 2.10450 2.08946 2.08919 2.09450 2.09393 2.09474 2.09478 2.09175 2.09665 2.09090 2.09618 2.09609 -0.02513 3.10837 2.31983 0.17212 -1.86646 -0.02403 3.11578 2.25937 -1.84281 0.17960 -0.91359 1.26741 -2.99336 -0.00060 3.11187 -3.11156 0.00091 -1.39505 2.79973 0.73807 1.73371 -0.35470 -2.41636 -3.02960 0.11022 0.12457 -3.01880 -1.14968 0.98841 3.00357 2.91237 -1.23273 0.78243 0.90328 3.04137 -1.22665 0.14684 -3.00306 2.35918 -0.79072 -1.88047 1.25282 1.60236 -1.51761 -0.51389 2.64933 -2.59012 0.57309 -3.12162 0.01817 -0.00125 3.13854 3.12072 -0.02490 0.00022 3.13778 0.00144 -3.13910 -3.13833 0.00431 0.00062 3.13970 -3.13693 0.00214 -2.04416 0.05969 2.10710 1.12582 -3.05351 -1.00610 -0.00058 -3.14133 3.13996 -0.00079 -0.00044 3.14031 -3.13951 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0.00004 -0.00004 -0.00003 0.00003 0.00004 -0.00002 -0.00003 0.00005 0.00004 0.00002 0.00001 -0.00001 -0.00008 0.00014 -0.00003 0.00002 -0.00008 0.00005 0.00001 -0.00003 0.00000 0.00000 0.00010 -0.00002 -0.00006 0.00004 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00009 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00000 -0.00003 0.00000 0.00002 -0.00002 -0.00008 0.00012 0.00023 -0.00009 -0.00011 -0.00007 -0.00007 0.00004 0.00004 0.00002 -0.00012 0.00010 0.00007 -0.00008 0.00001 0.00005 0.00007 -0.00012 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00004 0.00002 -0.00005 0.00008 0.00000 -0.00001 -0.00002 -0.00004 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00008 0.00010 -0.00002 0.00006 -0.00004 -0.00006 0.00006 -0.00006 0.00004 0.00003 0.00001 -0.00004 0.00002 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0.00002 -0.00001 0.00000 0.00003 0.00004 2.63825 1.88294 2.36436 2.39706 2.84702 2.64387 2.39966 2.75338 2.60591 1.95034 2.78253 2.59124 1.92838 2.95502 2.90493 2.09639 2.87124 2.09221 2.08674 2.67868 2.68078 2.67104 2.07334 2.66955 2.07382 2.92417 2.07967 2.09037 2.67162 2.07096 2.67338 2.07093 2.07090 2.85279 2.67945 2.67968 2.08573 2.08550 2.66917 2.07280 2.66910 2.07277 2.67328 2.07029 2.67318 2.07009 2.07053 1.89793 2.03598 2.12258 2.10126 2.05894 2.13124 2.09434 2.05754 1.96653 1.98227 1.85486 1.90749 1.90026 1.84624 1.96070 1.89183 1.86835 1.93018 1.93641 1.87298 2.11217 2.10174 2.06908 2.13279 1.97888 2.17149 2.11086 2.08025 2.09207 2.10810 2.08477 2.09032 2.16498 2.12555 1.99228 2.00995 1.89323 1.89589 1.86509 1.89810 1.89911 2.09398 2.09079 2.09842 2.09653 2.09195 2.09470 2.08782 2.09772 2.09764 2.10109 2.10523 2.07686 1.90634 1.87847 1.83589 1.97271 1.95116 1.91280 2.17925 1.92344 2.18050 2.10480 2.08566 2.09272 2.10450 2.08955 2.08911 2.09449 2.09395 2.09474 2.09480 2.09172 2.09666 2.09089 2.09618 2.09610 -0.02505 3.10871 2.32037 0.17258 -1.86600 -0.02469 3.11512 2.26050 -1.84178 0.18076 -0.91228 1.26862 -2.99202 -0.00058 3.11201 -3.11171 0.00088 -1.39487 2.79988 0.73825 1.73333 -0.35511 -2.41674 -3.03003 0.10978 0.12469 -3.01869 -1.15026 0.98784 3.00315 2.91176 -1.23332 0.78199 0.90287 3.04098 -1.22690 0.14425 -3.00538 2.35649 -0.79314 -1.88337 1.25019 1.60184 -1.51809 -0.51443 2.64882 -2.59073 0.57252 -3.12157 0.01809 -0.00124 3.13842 3.12067 -0.02493 0.00021 3.13780 0.00141 -3.13911 -3.13824 0.00443 0.00065 3.13972 -3.13692 0.00215 -2.04393 0.05996 2.10732 1.12593 -3.05336 -1.00600 -0.00052 -3.14135 3.13999 -0.00084 -0.00050 3.14033 -3.13956 0.00127 1.53771 -2.65486 -0.48676 -1.60100 0.48962 2.65772 -3.13204 0.00622 0.00671 -3.13821 3.13073 -0.01897 -0.00802 3.12547 -0.00173 -3.13989 -3.13998 0.00505 0.00435 3.14126 -3.12914 0.00777 -0.00205 -3.13870 3.13611 -0.00054 0.00075 3.13740 -3.13615 0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.008466 0.001263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.064264e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 22 22 23 23 24 24 25 25 26 11 41 11 14 20 21 21 8 14 30 15 21 38 9 11 27 10 28 29 12 13 16 31 17 32 15 33 34 18 35 18 36 37 20 22 23 39 40 24 42 25 43 26 44 26 45 46 1.3961 0.9964 1.2512 1.2685 1.5065 1.3991 1.2698 1.4571 1.379 1.0321 1.4725 1.3712 1.0205 1.5637 1.5372 1.1094 1.5194 1.1072 1.1043 1.4175 1.4186 1.4134 1.0972 1.4127 1.0974 1.5474 1.1005 1.1062 1.4138 1.0959 1.4147 1.0959 1.0959 1.5097 1.4179 1.418 1.1037 1.1036 1.4125 1.0969 1.4124 1.0969 1.4146 1.0956 1.4146 1.0954 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 11 20 8 8 14 15 15 21 6 6 6 9 9 11 8 8 8 10 10 28 9 9 12 1 1 2 10 10 16 10 10 17 3 3 6 7 7 7 14 14 33 12 12 18 13 13 18 16 16 17 20 20 22 4 4 4 19 19 39 4 4 5 19 19 24 19 19 25 22 22 26 23 23 26 24 24 25 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 41 21 14 30 30 21 38 38 9 11 27 11 27 27 10 28 29 28 29 29 12 13 13 2 8 8 16 31 31 17 32 32 6 15 15 14 33 34 33 34 34 18 35 35 18 36 36 17 37 37 22 23 23 19 39 40 39 40 40 5 7 7 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 108.744 116.6525 121.6128 120.3935 117.9703 122.1107 119.9956 117.8897 112.6788 113.5685 106.2625 109.2966 108.8833 105.7857 112.3435 108.3915 107.0466 110.59 110.955 107.3082 121.0144 120.4257 118.5487 122.1968 113.3776 124.4238 120.9445 119.1905 119.8649 120.7853 119.4487 119.7656 124.0419 121.7843 114.1522 115.1567 108.4741 108.6272 106.8632 108.7552 108.8118 119.9755 119.7918 120.2326 120.1228 119.8592 120.0179 119.6231 120.1903 120.1865 120.388 120.6154 118.9965 109.2221 107.6307 105.1921 113.0245 111.7969 109.5932 124.8598 110.2043 124.9358 120.5952 119.5006 119.9039 120.579 119.7173 119.702 120.0061 119.9736 120.02 120.0219 119.8486 120.129 119.7998 120.1025 120.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 21 21 21 20 20 14 14 14 30 30 30 8 8 30 30 21 21 21 38 38 38 15 15 38 38 6 6 6 11 11 11 27 27 27 6 6 9 9 27 27 8 8 28 28 29 29 9 9 13 13 9 9 12 12 10 10 31 31 10 10 32 32 3 3 3 6 6 6 12 12 35 35 13 13 36 36 22 22 22 23 23 23 20 20 23 23 20 20 22 22 19 19 42 42 19 19 43 43 22 22 44 44 23 23 45 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 11 11 20 20 20 21 21 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 15 21 21 21 21 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 2 8 19 39 40 5 7 9 11 27 9 11 27 3 15 3 15 14 33 34 14 33 34 4 5 4 5 10 28 29 10 28 29 10 28 29 1 2 1 2 1 2 12 13 12 13 12 13 16 31 16 31 17 32 17 32 18 35 18 35 18 36 18 36 7 33 34 7 33 34 17 37 17 37 16 37 16 37 4 39 40 4 39 40 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 -1.4398 178.0964 132.9166 9.8616 -106.9404 -1.3771 178.5211 129.4525 -105.5852 10.2906 -52.3449 72.6173 -171.5069 -0.0345 178.2968 -178.2791 0.0523 -79.9304 160.4128 42.2885 99.3342 -20.3227 -138.447 -173.5832 6.315 7.1375 -172.9644 -65.8719 56.6316 172.0917 166.8664 -70.6301 44.83 51.7544 174.2579 -70.2821 8.4132 -172.0626 135.1709 -45.3049 -107.7431 71.7811 91.8087 -86.9525 -29.4435 151.7952 -148.4031 32.8357 -178.8557 1.0409 -0.0718 179.8248 178.8039 -1.4268 0.0125 179.7818 0.0827 -179.8574 -179.8132 0.2467 0.0357 179.8914 -179.7328 0.1228 -117.1218 3.4202 120.7281 64.5048 -174.9532 -57.6453 -0.0332 -179.9851 179.9067 -0.0452 -0.0253 179.9266 -179.8808 0.0711 88.1053 -152.1124 -27.8922 -91.7212 28.0611 152.2813 -179.4416 0.3641 0.3877 -179.8066 179.3658 -1.0993 -0.4631 179.0718 -0.1 -179.9027 -179.9049 0.2925 0.2508 179.9846 -179.2842 0.4496 -0.1182 -179.8346 179.6843 -0.032 0.0433 179.7597 -179.6898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21369999999973 AuxInfo=1/0/N:18,26,16,17,24,25,12,13,22,23,9,15,20,10,19,8,14,11,21,7,6,3,1,2,5,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,19.3,22.1,24.1,25.1/rA:46OO1O1OO1NNCCC3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s1s2s8;s10;s10;s3s6;s7s14;s12;s13;s16s17;;s4s19;s4s5s7;s19;s19;s22;s23;s24s25;s8;s9;s9;s6;s12;s13;s15;s15;s16;s17;s18;s7;s20;s20;s1;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260637 0.000000 4.260916 4.838006 0.000000 7.865309 8.916535 4.399316 0.000000 6.643432 7.678655 4.069707 2.296747 0.000000 2.616998 3.604034 2.324121 5.479495 4.158010 0.000000 5.728249 7.008351 2.767826 2.255558 2.321639 3.570010 0.000000 2.425318 2.418873 2.896858 6.604693 5.289370 1.445476 4.839971 0.000000 3.481958 3.010376 4.013695 7.115934 5.464629 2.457906 5.647897 1.534079 0.000000 4.763774 4.426757 3.979543 6.326229 4.635396 2.960715 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4.727872 7.506351 5.647297 2.752957 5.980100 2.172235 1.099051 2.137831 2.742808 2.648043 3.351704 4.036355 4.921146 4.014640 4.509918 4.772915 9.574050 8.170503 6.227773 10.585069 10.020849 11.881906 11.382135 12.244578 3.077789 0.000000 3.905645 2.743888 4.726388 8.063746 6.485080 3.403550 6.632974 2.172984 1.098253 2.139487 2.715168 3.351928 2.651820 4.466115 5.712040 4.510827 4.018040 4.775123 10.027097 8.733118 6.921732 11.167419 10.243253 12.379842 11.553078 12.555358 2.512688 1.743627 0.000000 2.566195 3.956347 3.207724 5.736448 4.185161 1.016008 3.800440 2.115051 2.782166 3.350529 2.762365 3.293164 4.563260 2.081749 2.493796 4.479107 5.481037 5.446151 8.047071 6.700656 4.419966 8.869522 8.676602 10.154338 9.986268 10.659979 2.978584 2.663904 3.782468 0.000000 4.937222 5.464912 4.561301 5.755601 3.601985 3.011427 4.726541 3.439964 2.732306 2.163240 4.584688 1.086798 3.406236 3.728410 4.058847 2.146148 3.876551 3.395491 7.631162 6.158492 4.497196 8.581726 8.227203 9.925186 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AuxInfo=1/0/N:18,26,16,17,24,25,12,13,22,23,9,15,20,10,19,8,14,11,21,7,6,3,1,2,5,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,19.3,22.1,24.1,25.1/rA:46OO1O1OO1NNCCC3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s1s2s8;s10;s10;s3s6;s7s14;s12;s13;s16s17;;s4s19;s4s5s7;s19;s19;s22;s23;s24s25;s8;s9;s9;s6;s12;s13;s15;s15;s16;s17;s18;s7;s20;s20;s1;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318604 0.000000 3.912306 4.802343 0.000000 6.763732 7.938406 5.578339 0.000000 4.615278 5.976511 4.655101 2.366611 0.000000 2.681215 3.683985 2.338607 4.513963 2.900017 0.000000 5.358779 6.745853 3.510444 2.272196 2.342432 3.067549 0.000000 2.452605 2.470440 2.859136 5.725648 4.102709 1.457070 4.448393 0.000000 3.647480 2.953849 4.109578 5.763198 4.363424 2.514968 5.043123 1.563676 0.000000 4.936121 4.346473 4.195515 5.381744 4.618261 3.089384 4.839690 2.561236 1.519369 0.000000 1.396091 1.251167 3.786887 6.838245 4.867632 2.505462 5.544458 1.537234 2.529197 3.881968 0.000000 5.635204 5.476059 4.586901 4.247011 3.977855 3.376083 4.174718 3.430435 2.556795 1.417501 4.823290 0.000000 5.799664 4.864022 4.566524 6.483102 5.933946 4.109137 5.795914 3.379556 2.550285 1.418598 4.614073 2.437977 0.000000 3.439629 4.646959 1.268509 4.532752 3.398415 1.378961 2.549427 2.476082 3.654834 3.864297 3.473175 4.019077 4.612056 0.000000 4.364933 5.955513 2.463973 3.672688 2.891204 2.458035 1.472469 3.839384 4.852089 4.949471 4.721492 4.697820 5.820533 1.547356 0.000000 6.938636 6.753793 5.264197 4.495044 4.907801 4.527078 4.648183 4.661623 3.858755 2.463257 6.121216 1.413447 2.822464 4.864006 5.382360 0.000000 7.071551 6.264824 5.244211 6.652145 6.596317 5.096790 6.147787 4.622233 3.852654 2.461596 5.955574 2.819242 1.412670 5.363681 6.386610 2.444848 0.000000 7.571752 7.091996 5.565099 5.774906 6.163011 5.275011 5.641302 5.154496 4.367915 2.848712 6.604770 2.448138 2.450075 5.477410 6.194243 1.413767 1.414686 0.000000 8.371827 9.119281 7.560618 2.458891 4.034546 6.196165 4.623893 7.085445 6.583391 6.003459 8.210620 4.649938 7.058302 6.547091 5.991495 4.588955 7.023310 5.911427 0.000000 7.375034 8.436442 6.813518 1.506504 2.817319 5.369904 3.664372 6.439194 6.214949 5.917332 7.430653 4.712525 7.116978 5.688803 4.950371 5.003243 7.317319 6.383119 1.509654 0.000000 5.408612 6.728652 4.453867 1.399092 1.269832 3.250107 1.371225 4.561388 4.851861 4.743265 5.577569 3.897521 5.914090 3.303996 2.488964 4.508342 6.336301 5.731184 3.598045 2.473455 0.000000 9.680562 10.477166 8.557901 3.289155 5.247620 7.421459 5.469338 8.364367 7.895337 7.190345 9.543081 5.793173 8.125378 7.611211 6.915533 5.466906 7.901382 6.659624 1.417883 2.540672 4.624028 0.000000 8.223920 8.613646 7.582876 3.325368 4.377919 6.083637 5.158008 6.706415 5.920071 5.249588 7.848341 3.913922 6.246319 6.632574 6.403746 3.824607 6.195651 5.117761 1.418037 2.543683 4.148050 2.443467 0.000000 10.703324 11.276589 9.452943 4.525892 6.442135 8.375603 6.591993 9.180466 8.538721 7.668227 10.423310 6.257196 8.447645 8.593848 8.035930 5.682288 8.036517 6.709947 2.458481 3.840998 5.822610 1.412475 2.824309 0.000000 9.403494 9.566243 8.577560 4.551681 5.754181 7.213918 6.334721 7.696684 6.750082 5.882637 8.894355 4.568260 6.655487 7.737946 7.598310 4.122004 6.362491 5.178578 2.458366 3.842836 5.450976 2.824018 1.412416 2.447710 0.000000 10.580668 10.865194 9.462917 5.045441 6.657141 8.285799 6.970503 8.884593 8.033204 7.089071 10.133518 5.727856 7.777684 8.651623 8.340332 5.082791 7.320915 6.020231 2.841585 4.351207 6.172129 2.448421 2.448538 1.414631 1.414599 0.000000 3.056481 2.828369 2.356167 6.260813 4.898962 2.063768 4.755271 1.109390 2.190591 2.738981 2.126430 3.752048 3.099479 2.501015 4.031660 4.764275 4.265653 4.978799 7.706918 7.134828 5.137373 8.908771 7.328935 9.665737 8.228823 9.360198 0.000000 3.707745 3.300575 4.760023 5.411299 3.849268 2.735330 5.026696 2.182499 1.107152 2.171966 2.838811 2.705909 3.421531 4.042704 4.988371 4.099123 4.602934 4.876383 6.046451 5.629524 4.546358 7.419950 5.377469 8.111413 6.293247 7.621176 3.092294 0.000000 3.921436 2.523887 4.790083 6.857041 5.401208 3.425237 6.118424 2.162598 1.104259 2.174381 2.604771 3.415796 2.714967 4.521915 5.826001 4.600004 4.103456 4.876600 7.559919 7.249923 5.947491 8.875667 6.790831 9.446873 7.517625 8.838435 2.552470 1.781191 0.000000 2.909453 4.117667 3.236060 3.916275 1.985563 1.032073 2.850093 2.170227 2.823510 3.443506 2.959154 3.430399 4.670441 2.074053 2.545797 4.637407 5.617839 5.608021 5.534451 4.594412 2.629061 6.807273 5.495139 7.835651 6.724484 7.801477 3.007628 2.623605 3.798192 0.000000 5.379305 5.538622 4.774798 3.481461 3.055282 3.163603 3.712017 3.510220 2.757124 2.174878 4.775297 1.097163 3.431789 3.939586 4.365525 2.178542 3.916403 3.441488 3.890619 3.782187 3.124259 5.159540 3.262621 5.792683 4.188586 5.387485 4.094012 2.495145 3.735687 2.889874 0.000000 5.688453 4.411774 4.747548 7.406847 6.625049 4.453058 6.527545 3.428095 2.750658 2.178881 4.398460 3.433600 1.097417 4.969630 6.336524 3.919870 2.176981 3.442585 8.082462 8.059321 6.710047 9.186555 7.267041 9.532121 7.694620 8.846504 2.975422 3.748420 2.515383 5.126694 4.339403 0.000000 5.078425 6.672275 2.535675 4.336770 3.927022 3.352813 2.099111 4.610100 5.712199 5.703702 5.465842 5.483547 6.394421 2.143224 1.100512 5.995098 6.838541 6.657606 6.717497 5.723714 3.350486 7.495867 7.212157 8.591977 8.344200 8.976190 4.580817 5.969525 6.638627 3.603477 5.276276 6.868899 0.000000 4.012383 5.916257 3.166220 3.957638 2.709999 2.712373 2.105305 4.099465 5.181381 5.546349 4.667211 5.337564 6.543491 2.172238 1.106177 6.176030 7.244748 7.084619 6.272244 5.043328 2.678218 7.244191 6.755943 8.461638 8.046162 8.818607 4.478182 5.150956 6.118936 2.535864 4.839803 7.000605 1.794395 0.000000 7.614931 7.639449 5.886190 3.997113 4.897625 5.112557 4.604939 5.475322 4.732309 3.451687 6.926515 2.176715 3.918342 5.370445 5.595839 1.095905 3.440795 2.181739 3.759896 4.394890 4.344514 4.484674 3.067364 4.624626 3.264176 4.080878 5.660723 4.797304 5.546378 5.061160 2.504291 5.015751 6.187150 6.368575 0.000000 7.832434 6.861599 5.856247 7.665368 7.652766 5.993197 7.072399 5.418258 4.725909 3.451204 6.667742 3.915122 2.176729 6.160865 7.236033 3.439190 1.095891 2.180251 8.026206 8.368959 7.358936 8.831422 7.188062 8.878003 7.240710 8.124961 4.905114 5.553264 4.806307 6.597678 5.012283 2.503097 7.586599 8.130376 4.348967 0.000000 8.622106 8.166995 6.359493 6.274569 6.980042 6.259945 6.276155 6.212205 5.463777 3.944587 7.676722 3.442447 3.443702 6.334800 6.930992 2.181261 2.182048 1.095876 6.233275 6.876090 6.415603 6.771638 5.476593 6.637281 5.305422 5.931297 5.980270 5.952740 5.952436 6.581480 4.348121 4.347875 7.293505 7.874067 2.516656 2.513953 0.000000 6.268719 7.542584 3.888826 2.371597 3.224172 3.868339 1.020453 5.160503 5.673198 5.223391 6.367151 4.441404 6.020192 3.180559 2.170686 4.604037 6.143348 5.498298 4.617735 3.875903 2.056857 5.242892 5.228211 6.281957 6.268646 6.737177 5.318969 5.744608 6.742077 3.773667 4.121933 6.815026 2.361284 2.953482 4.429990 7.004318 5.974918 0.000000 6.672054 7.692892 6.669712 2.120136 2.294305 4.922522 3.836980 5.895664 5.620794 5.549619 6.740924 4.486843 6.855709 5.476983 4.908259 5.059520 7.247780 6.469105 2.191039 1.103716 2.484209 3.433964 2.725361 4.618474 4.118064 4.892743 6.713767 4.899803 6.609308 4.038788 3.437705 7.724219 5.822187 4.857694 4.637392 8.332329 7.101519 4.300271 0.000000 8.000712 9.253245 7.501402 2.087788 3.399874 6.140842 4.157015 7.302835 7.196886 6.972620 8.208641 5.793683 8.179522 6.359910 5.412815 6.064389 8.378206 7.425641 2.175834 1.103599 3.057184 2.698635 3.425113 4.091517 4.604048 4.871073 8.008626 6.584829 8.237032 5.325995 4.858160 9.108662 6.096986 5.372061 5.412876 9.420908 7.872985 4.323874 1.803621 0.000000 0.996405 2.385851 4.777780 7.674823 5.456651 3.675424 6.307467 3.309689 4.377890 5.754443 1.958548 6.526539 6.560832 4.398336 5.278483 7.853198 7.880213 8.455292 9.235608 8.214398 6.321412 10.561604 9.069012 11.592886 10.248638 11.453181 3.842401 4.394394 4.460155 3.853087 6.268236 6.337989 5.942274 4.834003 8.549998 8.597286 9.517498 7.229910 7.454671 8.802220 0.000000 10.003470 11.007478 8.797987 3.357693 5.447481 7.781916 5.499582 8.855969 8.552880 7.914571 10.000888 6.541392 8.874583 7.840538 6.948014 6.260512 8.674909 7.446949 2.178355 2.743798 4.737763 1.096875 3.437448 2.177848 3.920893 3.441808 9.391021 8.084480 9.577338 7.146714 5.869135 9.923349 7.434176 7.212214 5.299407 9.603096 7.551709 5.215347 3.753460 2.486079 10.880273 0.000000 7.335052 7.616444 7.041920 3.429217 3.853246 5.342400 4.946856 5.840352 4.971170 4.450024 6.907728 3.229456 5.554586 6.068421 6.023723 3.484851 5.711296 4.824291 2.180832 2.752595 3.885411 3.438841 1.096866 3.921119 2.175612 3.440454 6.535602 4.351990 5.808028 4.739040 2.469403 6.514618 6.928444 6.323060 3.020394 6.748892 5.379144 5.200594 2.517832 3.755600 8.147795 4.345368 0.000000 11.707496 12.329670 10.297877 5.332349 7.379195 9.344347 7.368613 10.190436 9.587194 8.674583 11.454536 7.260799 9.394260 9.473972 8.833311 6.593152 8.893808 7.528206 3.449220 4.716833 6.683918 2.177505 3.919852 1.095553 3.441183 2.179944 10.637681 9.187289 10.502102 8.820491 6.837554 10.486581 9.305712 9.271809 5.509955 9.680584 7.338949 6.962777 5.567869 4.791381 12.606360 2.506663 5.016647 0.000000 9.518712 9.416228 8.830798 5.369936 6.287058 7.424430 6.954793 7.703015 6.581596 5.679072 8.871871 4.497683 6.336990 8.056073 8.114741 4.035907 6.022703 4.932365 3.448220 4.718266 6.100340 3.919452 2.176020 3.441825 1.095446 2.180997 8.213397 6.153309 7.220454 7.002701 4.277597 7.329609 8.894739 8.588093 3.360105 6.842946 5.059969 6.940199 4.818841 5.555354 10.330962 5.016326 2.501128 4.348485 0.000000 11.507165 11.654581 10.313453 6.104121 7.710175 9.200440 7.962690 9.712898 8.776464 7.749890 10.982396 6.437802 8.302845 9.566253 9.320355 5.657072 7.718410 6.408900 3.937259 5.446883 7.218933 3.441694 3.441716 2.180931 2.180846 1.095676 10.140169 8.408328 9.514462 8.765950 6.220966 9.358363 9.928310 9.844274 4.684934 8.424090 6.172193 7.680955 5.969120 5.946694 12.376875 4.347226 4.345160 2.512272 2.513902 0.000000 0.2884834 0.1229570 0.1025266 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= 283 283 283 283 283 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 16313 LenP2D= 50020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.03D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 291 291 291 291 291 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1219.57998315907 -1219.40859231544 0.171390843627 -1219.93160841793 -0.523016102488 -1219.93682585284 -0.005217434908 -1220.04219138678 -0.105365533939 -1220.12438339114 -0.082192004367 -1220.12665977808 -0.002276386932 -1220.12698810449 -0.000328326412 -1220.12702279524 -0.000034690755 -1220.12693802610 0.000084769141 -1220.12693694840 0.000001077704 -1220.12693949114 -0.000002542742 -1220.12694361782 -0.000004126677 -1220.12694385015 -0.000000232334 -1220.12694386076 -0.000000010608 -1220.12694386116 -0.000000000399 -1220.12694386118 -0.000000000022 -1220.12694386115 0.000000000033 -1220.12694386 18 1.215902099953e+03 -7.266843789629e+03 2.622836446833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.36695279e-01 9.29223410e-01 1.04208859e+00 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 8 8 8 8 8 7 7 6 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 1 1 0.017434430 0.019514552 0.022153504 -0.033531277 -0.009250150 -0.020407387 0.007967785 -0.008189228 -0.045592009 0.007253756 0.024339770 -0.018665743 -0.019058299 -0.032908615 0.031678666 0.008136608 0.000132765 -0.006930893 0.026164654 0.005744725 0.002419368 -0.000473418 0.010926655 0.004470235 -0.008112129 -0.014245931 0.002839700 -0.014792467 0.012543175 0.000342395 0.013285679 -0.014527188 -0.005533808 0.003420830 0.000938110 0.008161612 -0.001333763 -0.003395864 -0.009455660 -0.027763302 0.003466440 0.041094898 0.007325506 -0.003343502 0.003300703 0.007315339 -0.000539140 0.010108154 0.001602138 -0.006333925 -0.009537394 0.009216998 -0.007879412 0.001013923 -0.015879263 -0.000088382 0.006325994 0.016156352 -0.020786822 0.007245826 -0.014690340 0.033139551 -0.019653419 0.003716021 0.005242672 0.007633075 -0.002747714 -0.005772619 -0.008171202 0.008098927 0.006520854 0.006032132 0.001514515 -0.004926966 -0.010775696 0.011732010 0.001461372 -0.005416519 0.004430903 -0.001395249 -0.004572074 -0.001231617 0.004390813 0.005819939 -0.003703268 0.002372322 -0.005409808 0.000473581 0.000597431 0.003878697 -0.002105324 0.003998894 0.004433899 -0.005178874 0.001278749 -0.004717278 -0.002805148 0.007504875 0.001552307 -0.001862598 -0.000966782 0.006092427 0.003952865 0.000699899 0.004407316 0.001022834 -0.004162741 -0.005347186 0.005255533 -0.004459319 0.000198470 0.003139983 -0.001408242 -0.003896922 -0.004579429 -0.004768183 -0.000218102 -0.001854012 -0.000542197 0.006442962 -0.010322375 0.004839403 -0.002173546 -0.002972445 0.001998963 0.005912570 -0.005843209 -0.002898428 -0.001631311 0.004814744 0.003289926 0.003101107 0.001288077 -0.002729605 -0.005798999 0.006120206 0.000576576 -0.002754925 0.045592009 0.011432600 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1220.15568612305 -1220.15570715607 -0.000021033018 -1220.15570713951 0.000000016567 -1220.15570725462 -0.000000115119 -1220.15570729667 -0.000000042050 -1220.15570730445 -0.000000007780 -1220.15570730474 -0.000000000287 -1220.15570730474 0.000000000002 -1220.15570730482 -0.000000000077 -1220.15570730 9 1.214319675051e+03 -7.410486952923e+03 2.695331989594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818269 -18.812781 -18.772442 -18.764709 -18.734303 -14.049477 -14.021690 -10.061676 -10.042577 -10.000142 -9.967379 -9.962204 -9.955690 -9.929810 -9.920712 -9.920478 -9.920129 -9.919950 -9.919222 -9.915001 -9.911969 -9.904594 -9.903848 -9.903328 -9.902987 -9.902936 -1.024684 -1.019909 -0.947520 -0.943086 -0.938793 -0.870104 -0.849394 -0.792076 -0.776719 -0.728762 -0.718550 -0.688411 -0.687930 -0.672040 -0.668557 -0.634365 -0.612987 -0.570485 -0.560765 -0.554390 -0.545948 -0.540920 -0.534115 -0.526442 -0.509734 -0.489016 -0.475203 -0.458872 -0.455207 -0.447581 -0.433880 -0.429706 -0.423635 -0.419548 -0.408649 -0.407283 -0.405189 -0.398883 -0.395447 -0.387872 -0.384599 -0.375007 -0.371853 -0.369854 -0.362042 -0.356111 -0.347153 -0.338590 -0.337575 -0.330075 -0.327156 -0.325706 -0.316620 -0.313582 -0.307833 -0.297971 -0.295497 -0.280765 -0.263527 -0.256043 -0.250192 -0.246063 -0.239783 -0.237312 -0.225086 -0.220406 -0.209859 -0.200037 -0.062051 -0.059248 -0.051886 -0.037306 -0.035337 -0.031395 -0.023826 0.032958 0.041088 0.058392 0.066482 0.081183 0.090230 0.091194 0.098207 0.102895 0.106432 0.115745 0.117433 0.120368 0.123140 0.125617 0.128740 0.129897 0.135822 0.139633 0.142619 0.144839 0.152929 0.158054 0.163105 0.164930 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0.14701 0.17054 1.17441 0.81394 0.75612 0.39320 0.90625 0.80395 0.86817 -0.19534 0.09274 -0.12064 1.17471 0.81385 0.81327 0.24257 0.85306 0.77831 0.78276 0.14340 0.07934 0.15535 1.17439 0.81394 0.75323 0.55729 0.91081 0.80535 0.89488 0.05175 0.22320 0.20011 1.17439 0.81404 0.75210 0.55624 0.92982 0.80260 0.87851 0.21335 0.20056 0.07907 1.17456 0.81415 0.79465 0.22219 0.82601 0.83126 0.81981 0.08146 0.10674 0.06388 1.17428 0.81418 0.72931 0.69639 0.76194 0.90193 0.99055 0.04005 0.15618 0.26487 1.17441 0.81410 0.75557 0.52822 0.93704 0.79320 0.87557 0.15241 0.18121 -0.00005 1.17442 0.81415 0.75609 0.52096 0.91029 0.80093 0.89131 -0.01252 0.22135 0.14714 1.17442 0.81415 0.75398 0.54346 0.91435 0.79849 0.89021 0.04325 0.19261 0.13379 1.17438 0.81403 0.75770 0.37237 0.89229 0.90253 0.79620 -0.14986 -0.20400 0.15189 1.17440 0.81406 0.74140 0.72734 0.89113 0.91665 0.78751 0.13584 0.16795 0.10866 1.17452 0.81434 0.80213 0.12741 0.81104 0.79585 0.86135 0.05649 0.13724 0.07563 1.17441 0.81406 0.75507 0.54876 0.89431 0.93668 0.77515 0.07170 0.19224 0.21254 1.17440 0.81401 0.75460 0.55983 0.91293 0.91281 0.78177 0.18906 0.03718 0.24104 1.17442 0.81415 0.75617 0.52250 0.91443 0.90999 0.77907 0.16244 -0.03330 0.22574 1.17442 0.81414 0.75652 0.52078 0.89195 0.93822 0.77486 0.01167 0.14727 0.20124 1.17443 0.81416 0.75700 0.53566 0.89745 0.92631 0.77468 0.06674 0.07122 0.21943 0.50020 0.19574 0.51245 0.26272 0.50826 0.23611 0.47326 0.16769 0.51696 0.26263 0.51570 0.24871 0.50893 0.23561 0.50660 0.23341 0.51508 0.24434 0.51611 0.25878 0.51602 0.25618 0.48736 0.17420 0.50647 0.24065 0.51449 0.26092 0.47217 0.14511 0.51543 0.24761 0.51499 0.25470 0.51560 0.25372 0.51501 0.24664 0.51538 0.25059 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O N N C 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 H H -0.397068 -0.233716 -0.271651 -0.291885 -0.339218 -0.371958 -0.359276 -0.120028 -0.643939 0.507207 0.163384 -0.384942 -0.400695 0.265297 -0.529670 -0.211676 -0.224111 -0.258689 0.492483 -0.464940 0.343989 -0.374918 -0.377636 -0.225612 -0.231091 -0.237094 0.304059 0.224831 0.255628 0.359045 0.220412 0.235594 0.255460 0.259989 0.240575 0.225113 0.227803 0.338444 0.252880 0.224586 0.382718 0.236954 0.230304 0.230679 0.238352 0.234029 0.00000 1.89378938e+00 3.00162461e-01 3.49934615e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8135 0.7629 0.8894 4.9541 -148.4889 -141.5946 -152.0537 -1.9656 -9.4128 7.4916 -1.1098 5.7845 -4.6747 -1.9656 -9.4128 7.4916 174.8123 28.2272 -39.4295 30.4448 22.8382 4.3870 2.7523 -10.2094 -29.3755 -37.2253 -8944.3434 -3146.7313 -1592.5924 59.9334 -382.5365 288.0643 -373.2883 -248.5871 -273.9672 -1955.0728 -1842.1213 -752.3254 200.4051 -67.8921 130.7018 0 -1220.1557073 3.964E-9 9.638E-6 -0.825126,4.3006298,-3.4755038,-1.4613846,-6.9982026,5.569846 C01 [X(C19H20N2O5)] 1.8937894 0.3001625 0.3499346 @ 0.000004726 0.000004512 0.000004168 -0.000000575 -0.000008062 -0.000002432 0.000018874 -0.000000986 0.000016804 -0.000031553 0.000006692 -0.000020922 -0.000014801 0.000000933 0.000012148 -0.000015124 -0.000013753 0.000018366 -0.000010233 0.000024468 0.000007007 -0.000005874 0.000038942 -0.000010458 -0.000004304 -0.000013256 0.000024296 0.000011606 0.000003134 -0.000000497 -0.000000022 0.000006463 -0.000012183 0.000003861 -0.000009467 0.000002456 -0.000005376 -0.000001099 -0.000003196 -0.000032786 0.000001390 -0.000019472 0.000021762 -0.000006827 -0.000000941 -0.000004951 0.000001909 -0.000000911 -0.000005892 0.000000466 0.000002347 0.000007287 -0.000000029 0.000005146 -0.000013532 -0.000002268 0.000003163 0.000029374 -0.000005356 0.000018910 0.000018690 -0.000008851 -0.000018969 0.000009727 -0.000004379 -0.000003964 0.000000575 0.000012263 0.000000426 0.000003309 0.000007161 0.000002284 0.000003987 0.000001564 -0.000002885 -0.000005862 -0.000003775 0.000001673 0.000002375 -0.000014901 0.000007941 0.000002671 0.000001418 -0.000002093 0.000001060 -0.000001973 -0.000000889 0.000015960 -0.000007392 -0.000004700 -0.000004711 0.000006917 -0.000000851 0.000000377 -0.000000207 0.000001781 -0.000002731 -0.000000293 -0.000002475 -0.000000934 0.000000349 -0.000000885 0.000003829 -0.000003612 -0.000004633 -0.000000224 -0.000000797 0.000000988 -0.000001687 -0.000000922 0.000000015 0.000001695 -0.000000885 -0.000000716 -0.000002319 -0.000005079 -0.000001423 0.000000552 0.000000193 -0.000008453 0.000000271 -0.000002278 0.000004204 -0.000000877 0.000002209 -0.000004035 0.000001255 -0.000003922 -0.000002517 -0.000000809 -0.000000606 -0.000002858 -0.000000077 -0.000000300 0.000000795 0.000001433 0.000000291 -0.000001561 336.21369999999973 AuxInfo=1/0/N:18,26,16,17,24,25,12,13,22,23,9,15,20,10,19,8,14,11,21,7,6,3,1,2,5,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,19.3,22.1,24.1,25.1/rA:46OO1O1OO1NNCCC3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s1s2s8;s10;s10;s3s6;s7s14;s12;s13;s16s17;;s4s19;s4s5s7;s19;s19;s22;s23;s24s25;s8;s9;s9;s6;s12;s13;s15;s15;s16;s17;s18;s7;s20;s20;s1;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000070889 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H20N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.21369999999973 0 1 AuxInfo=1/0/N:18,26,16,17,24,25,12,13,22,23,9,15,20,10,19,8,14,11,21,7,6,3,1,2,5,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,19.3,22.1,24.1,25.1/rA:46OO1O1OO1NNCCC3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s1s2s8;s10;s10;s3s6;s7s14;s12;s13;s16s17;;s4s19;s4s5s7;s19;s19;s22;s23;s24s25;s8;s9;s9;s6;s12;s13;s15;s15;s16;s17;s18;s7;s20;s20;s1;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13469.inp" -scrdir="/scratch/" chk=000070889-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000070889 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 16 16 16 16 16 14 14 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000161 0.000046 0.080455 0.025565 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.227320e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2280.6795617652 300 704 300 94 94 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21369999999973 AuxInfo=1/0/N:18,26,16,17,24,25,12,13,22,23,9,15,20,10,19,8,14,11,21,7,6,3,1,2,5,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,19.3,22.1,24.1,25.1/rA:46OO1O1OO1NNCCC3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s1s2s8;s10;s10;s3s6;s7s14;s12;s13;s16s17;;s4s19;s4s5s7;s19;s19;s22;s23;s24s25;s8;s9;s9;s6;s12;s13;s15;s15;s16;s17;s18;s7;s20;s20;s1;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318604 0.000000 3.912306 4.802343 0.000000 6.763732 7.938406 5.578339 0.000000 4.615278 5.976511 4.655102 2.366610 0.000000 2.681214 3.683985 2.338607 4.513963 2.900017 0.000000 5.358780 6.745853 3.510444 2.272195 2.342433 3.067549 0.000000 2.452605 2.470440 2.859136 5.725648 4.102709 1.457070 4.448394 0.000000 3.647480 2.953850 4.109579 5.763197 4.363424 2.514968 5.043123 1.563676 0.000000 4.936121 4.346472 4.195516 5.381744 4.618261 3.089385 4.839691 2.561236 1.519369 0.000000 1.396091 1.251167 3.786888 6.838244 4.867632 2.505461 5.544458 1.537234 2.529197 3.881967 0.000000 5.635205 5.476059 4.586901 4.247010 3.977856 3.376084 4.174719 3.430436 2.556794 1.417501 4.823290 0.000000 5.799664 4.864022 4.566524 6.483102 5.933946 4.109137 5.795914 3.379557 2.550285 1.418598 4.614073 2.437977 0.000000 3.439629 4.646958 1.268509 4.532752 3.398416 1.378961 2.549427 2.476081 3.654834 3.864297 3.473175 4.019077 4.612056 0.000000 4.364933 5.955513 2.463973 3.672687 2.891204 2.458034 1.472469 3.839384 4.852088 4.949471 4.721492 4.697820 5.820532 1.547356 0.000000 6.938636 6.753793 5.264197 4.495044 4.907801 4.527079 4.648182 4.661623 3.858754 2.463257 6.121215 1.413446 2.822464 4.864005 5.382360 0.000000 7.071551 6.264823 5.244211 6.652145 6.596317 5.096790 6.147787 4.622233 3.852654 2.461596 5.955574 2.819242 1.412669 5.363680 6.386611 2.444848 0.000000 7.571752 7.091996 5.565100 5.774906 6.163011 5.275012 5.641302 5.154497 4.367916 2.848712 6.604770 2.448137 2.450075 5.477410 6.194243 1.413767 1.414686 0.000000 8.371827 9.119281 7.560618 2.458891 4.034545 6.196166 4.623893 7.085445 6.583391 6.003459 8.210619 4.649938 7.058302 6.547091 5.991495 4.588954 7.023310 5.911426 0.000000 7.375035 8.436442 6.813519 1.506504 2.817319 5.369905 3.664372 6.439195 6.214949 5.917333 7.430654 4.712526 7.116979 5.688804 4.950370 5.003244 7.317319 6.383120 1.509654 0.000000 5.408612 6.728652 4.453867 1.399091 1.269832 3.250107 1.371225 4.561387 4.851860 4.743265 5.577568 3.897521 5.914089 3.303996 2.488964 4.508342 6.336301 5.731184 3.598045 2.473456 0.000000 9.680561 10.477166 8.557901 3.289155 5.247620 7.421459 5.469338 8.364367 7.895337 7.190345 9.543081 5.793173 8.125378 7.611211 6.915532 5.466906 7.901382 6.659624 1.417883 2.540671 4.624028 0.000000 8.223920 8.613646 7.582876 3.325368 4.377919 6.083638 5.158009 6.706415 5.920071 5.249589 7.848341 3.913923 6.246320 6.632574 6.403746 3.824607 6.195652 5.117761 1.418037 2.543684 4.148050 2.443467 0.000000 10.703323 11.276588 9.452943 4.525891 6.442135 8.375603 6.591992 9.180466 8.538720 7.668227 10.423309 6.257196 8.447644 8.593848 8.035929 5.682288 8.036517 6.709947 2.458480 3.840997 5.822610 1.412475 2.824309 0.000000 9.403494 9.566242 8.577560 4.551681 5.754181 7.213918 6.334721 7.696684 6.750081 5.882637 8.894354 4.568259 6.655487 7.737945 7.598310 4.122004 6.362491 5.178577 2.458366 3.842836 5.450976 2.824019 1.412416 2.447711 0.000000 10.580668 10.865193 9.462917 5.045441 6.657141 8.285800 6.970503 8.884593 8.033203 7.089071 10.133518 5.727856 7.777684 8.651623 8.340332 5.082791 7.320915 6.020231 2.841584 4.351207 6.172129 2.448422 2.448537 1.414631 1.414600 0.000000 3.056481 2.828369 2.356168 6.260813 4.898963 2.063768 4.755271 1.109390 2.190591 2.738981 2.126430 3.752048 3.099480 2.501014 4.031660 4.764275 4.265653 4.978799 7.706918 7.134828 5.137373 8.908771 7.328935 9.665737 8.228823 9.360199 0.000000 3.707744 3.300576 4.760024 5.411298 3.849267 2.735330 5.026696 2.182499 1.107152 2.171966 2.838811 2.705909 3.421532 4.042704 4.988370 4.099122 4.602935 4.876383 6.046450 5.629524 4.546357 7.419950 5.377469 8.111413 6.293246 7.621176 3.092294 0.000000 3.921436 2.523886 4.790084 6.857041 5.401208 3.425237 6.118424 2.162598 1.104259 2.174380 2.604770 3.415796 2.714967 4.521915 5.826000 4.600003 4.103456 4.876601 7.559918 7.249923 5.947491 8.875666 6.790832 9.446873 7.517624 8.838435 2.552470 1.781191 0.000000 2.909452 4.117667 3.236060 3.916274 1.985563 1.032074 2.850093 2.170227 2.823510 3.443507 2.959154 3.430400 4.670442 2.074054 2.545796 4.637407 5.617840 5.608021 5.534451 4.594413 2.629061 6.807274 5.495139 7.835650 6.724485 7.801478 3.007628 2.623605 3.798192 0.000000 5.379305 5.538622 4.774799 3.481461 3.055281 3.163603 3.712017 3.510220 2.757123 2.174878 4.775296 1.097164 3.431789 3.939586 4.365525 2.178542 3.916403 3.441488 3.890619 3.782188 3.124259 5.159540 3.262622 5.792683 4.188586 5.387485 4.094012 2.495144 3.735686 2.889875 0.000000 5.688454 4.411774 4.747548 7.406847 6.625049 4.453059 6.527545 3.428096 2.750659 2.178880 4.398460 3.433600 1.097417 4.969629 6.336524 3.919869 2.176981 3.442585 8.082462 8.059322 6.710046 9.186555 7.267042 9.532120 7.694620 8.846503 2.975423 3.748421 2.515384 5.126695 4.339402 0.000000 5.078425 6.672275 2.535675 4.336770 3.927022 3.352813 2.099111 4.610100 5.712199 5.703702 5.465841 5.483548 6.394421 2.143224 1.100511 5.995097 6.838542 6.657607 6.717498 5.723714 3.350486 7.495867 7.212157 8.591977 8.344200 8.976190 4.580817 5.969524 6.638627 3.603477 5.276276 6.868899 0.000000 4.012383 5.916257 3.166220 3.957638 2.710000 2.712373 2.105305 4.099464 5.181381 5.546349 4.667211 5.337564 6.543491 2.172238 1.106177 6.176030 7.244748 7.084619 6.272244 5.043329 2.678218 7.244191 6.755943 8.461637 8.046162 8.818607 4.478182 5.150955 6.118935 2.535864 4.839803 7.000605 1.794395 0.000000 7.614932 7.639449 5.886191 3.997113 4.897625 5.112557 4.604939 5.475323 4.732309 3.451688 6.926515 2.176715 3.918343 5.370445 5.595839 1.095906 3.440795 2.181738 3.759895 4.394890 4.344514 4.484674 3.067364 4.624626 3.264176 4.080878 5.660723 4.797304 5.546378 5.061161 2.504292 5.015751 6.187150 6.368575 0.000000 7.832434 6.861599 5.856247 7.665367 7.652765 5.993197 7.072398 5.418258 4.725909 3.451204 6.667741 3.915122 2.176728 6.160864 7.236032 3.439190 1.095890 2.180251 8.026205 8.368959 7.358935 8.831422 7.188062 8.878003 7.240709 8.124961 4.905114 5.553264 4.806307 6.597679 5.012282 2.503097 7.586599 8.130376 4.348966 0.000000 8.622106 8.166994 6.359493 6.274569 6.980042 6.259946 6.276154 6.212206 5.463776 3.944587 7.676721 3.442447 3.443702 6.334800 6.930991 2.181261 2.182048 1.095875 6.233275 6.876090 6.415603 6.771638 5.476594 6.637281 5.305422 5.931297 5.980270 5.952740 5.952437 6.581480 4.348121 4.347875 7.293505 7.874067 2.516656 2.513953 0.000000 6.268719 7.542584 3.888826 2.371596 3.224173 3.868340 1.020453 5.160503 5.673198 5.223392 6.367151 4.441404 6.020192 3.180559 2.170685 4.604037 6.143349 5.498298 4.617735 3.875904 2.056857 5.242892 5.228212 6.281957 6.268647 6.737178 5.318969 5.744608 6.742077 3.773668 4.121934 6.815026 2.361284 2.953482 4.429990 7.004319 5.974918 0.000000 6.672053 7.692892 6.669712 2.120136 2.294304 4.922522 3.836979 5.895664 5.620793 5.549619 6.740924 4.486843 6.855709 5.476983 4.908259 5.059519 7.247780 6.469105 2.191039 1.103717 2.484209 3.433964 2.725361 4.618474 4.118064 4.892743 6.713767 4.899803 6.609308 4.038788 3.437705 7.724219 5.822187 4.857694 4.637392 8.332328 7.101519 4.300271 0.000000 8.000712 9.253245 7.501403 2.087789 3.399875 6.140842 4.157015 7.302835 7.196886 6.972621 8.208642 5.793684 8.179522 6.359910 5.412815 6.064389 8.378207 7.425641 2.175835 1.103599 3.057185 2.698635 3.425113 4.091517 4.604048 4.871073 8.008626 6.584829 8.237032 5.325996 4.858161 9.108662 6.096987 5.372062 5.412876 9.420908 7.872985 4.323875 1.803621 0.000000 0.996405 2.385851 4.777780 7.674823 5.456651 3.675423 6.307468 3.309689 4.377891 5.754442 1.958548 6.526539 6.560832 4.398336 5.278483 7.853197 7.880213 8.455292 9.235608 8.214398 6.321412 10.561604 9.069013 11.592885 10.248638 11.453180 3.842401 4.394394 4.460155 3.853086 6.268235 6.337989 5.942273 4.834003 8.549999 8.597286 9.517498 7.229910 7.454670 8.802221 0.000000 10.003470 11.007478 8.797987 3.357693 5.447481 7.781916 5.499581 8.855969 8.552879 7.914571 10.000888 6.541392 8.874583 7.840538 6.948013 6.260512 8.674910 7.446948 2.178355 2.743797 4.737762 1.096875 3.437448 2.177848 3.920893 3.441808 9.391021 8.084480 9.577337 7.146714 5.869135 9.923348 7.434176 7.212214 5.299406 9.603095 7.551709 5.215346 3.753459 2.486079 10.880272 0.000000 7.335053 7.616444 7.041921 3.429217 3.853246 5.342401 4.946856 5.840352 4.971169 4.450025 6.907727 3.229456 5.554586 6.068421 6.023723 3.484850 5.711296 4.824290 2.180832 2.752595 3.885411 3.438841 1.096865 3.921119 2.175611 3.440453 6.535603 4.351990 5.808028 4.739041 2.469404 6.514618 6.928444 6.323060 3.020394 6.748891 5.379143 5.200595 2.517833 3.755601 8.147796 4.345368 0.000000 11.707496 12.329670 10.297878 5.332350 7.379194 9.344348 7.368613 10.190437 9.587193 8.674583 11.454536 7.260799 9.394260 9.473972 8.833310 6.593152 8.893809 7.528205 3.449220 4.716832 6.683918 2.177505 3.919852 1.095554 3.441184 2.179944 10.637681 9.187289 10.502102 8.820492 6.837555 10.486581 9.305712 9.271809 5.509955 9.680584 7.338949 6.962777 5.567869 4.791380 12.606360 2.506663 5.016647 0.000000 9.518712 9.416228 8.830799 5.369937 6.287058 7.424431 6.954793 7.703016 6.581596 5.679073 8.871871 4.497683 6.336990 8.056074 8.114741 4.035908 6.022703 4.932365 3.448219 4.718267 6.100340 3.919452 2.176020 3.441825 1.095446 2.180997 8.213397 6.153309 7.220455 7.002702 4.277598 7.329609 8.894740 8.588093 3.360106 6.842946 5.059969 6.940200 4.818841 5.555354 10.330962 5.016326 2.501128 4.348485 0.000000 11.507164 11.654581 10.313454 6.104121 7.710174 9.200440 7.962690 9.712898 8.776463 7.749890 10.982395 6.437802 8.302845 9.566253 9.320354 5.657072 7.718410 6.408900 3.937259 5.446882 7.218933 3.441695 3.441716 2.180932 2.180846 1.095676 10.140169 8.408328 9.514462 8.765950 6.220966 9.358363 9.928310 9.844274 4.684934 8.424089 6.172193 7.680955 5.969120 5.946694 12.376874 4.347226 4.345159 2.512273 2.513902 0.000000 C19H20N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21369999999973 AuxInfo=1/0/N:18,26,16,17,24,25,12,13,22,23,9,15,20,10,19,8,14,11,21,7,6,3,1,2,5,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,19.3,22.1,24.1,25.1/rA:46OO1O1OO1NNCCC3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s1s2s8;s10;s10;s3s6;s7s14;s12;s13;s16s17;;s4s19;s4s5s7;s19;s19;s22;s23;s24s25;s8;s9;s9;s6;s12;s13;s15;s15;s16;s17;s18;s7;s20;s20;s1;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2884834 0.1229570 0.1025266 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= 19306 NPrTT= 99396 LenC2= 16313 LenP2D= 50020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.03D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 291 291 291 291 291 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1219.64409971301 -1219.40945926859 0.234640444419 -1219.93347311283 -0.524013844236 -1219.98377737286 -0.050304260029 -1220.14039275370 -0.156615380838 -1220.15168887850 -0.011296124808 -1220.15543924508 -0.003750366579 -1220.15563896832 -0.000199723240 -1220.15566855636 -0.000029588032 -1220.15570893981 -0.000040383458 -1220.15570896014 -0.000000020325 -1220.15570949435 -0.000000534209 -1220.15570959962 -0.000000105270 -1220.15570963609 -0.000000036471 -1220.15570963916 -0.000000003068 -1220.15570963932 -0.000000000162 -1220.15570963936 -0.000000000040 -1220.15570963934 0.000000000016 -1220.15570964 18 1.214319488479e+03 -7.410486821746e+03 2.695332061862e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1033212463. IVT= 293338 IEndB= 293338 NGot= 4160749568 MDV= 3141172406 LenX= 3141172406 LenY= 3141081965 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= 45150 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 4160748804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1032932791. 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 4.25D+02 6.83D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.49D+02 2.97D+00. 138 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 4.22D-01 5.78D-02. 138 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 2.31D-04 9.28D-04. 105 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 4.12D-08 1.23D-05. 10 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 3.21D-12 1.26D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 1.11D-15 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 670 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.429 9.494 223.480 21.713 3.739 175.410 468.597 -6.066 408.141 58.797 15.927 358.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4464.700S Fri Jun 9 02:32:54 2017 -18.81827 -18.81279 -18.77245 -18.76472 -18.73429 -14.04948 -14.02166 -10.06168 -10.04257 -10.00012 -9.96737 -9.96220 -9.95568 -9.92981 -9.92071 -9.92048 -9.92013 -9.91995 -9.91923 -9.91501 -9.91197 -9.90460 -9.90386 -9.90334 -9.90301 -9.90295 -1.02468 -1.01991 -0.94751 -0.94309 -0.93879 -0.87010 -0.84938 -0.79207 -0.77672 -0.72876 -0.71855 -0.68841 -0.68793 -0.67205 -0.66856 -0.63436 -0.61299 -0.57048 -0.56077 -0.55439 -0.54595 -0.54092 -0.53410 -0.52644 -0.50973 -0.48901 -0.47520 -0.45887 -0.45520 -0.44758 -0.43388 -0.42970 -0.42363 -0.41955 -0.40865 -0.40728 -0.40519 -0.39888 -0.39544 -0.38787 -0.38460 -0.37500 -0.37185 -0.36985 -0.36205 -0.35611 -0.34715 -0.33859 -0.33758 -0.33006 -0.32716 -0.32571 -0.31662 -0.31360 -0.30783 -0.29798 -0.29550 -0.28077 -0.26353 -0.25604 -0.25019 -0.24606 -0.23978 -0.23731 -0.22509 -0.22041 -0.20985 -0.20003 -0.06204 -0.05924 -0.05189 -0.03732 -0.03534 -0.03139 -0.02382 0.03296 0.04109 0.05840 0.06648 0.08118 0.09022 0.09120 0.09821 0.10289 0.10643 0.11576 0.11744 0.12038 0.12315 0.12563 0.12875 0.12990 0.13582 0.13964 0.14261 0.14484 0.15295 0.15808 0.16311 0.16493 0.17231 0.17502 0.18056 0.18581 0.18896 0.20618 0.20751 0.21383 0.22033 0.22760 0.23341 0.24123 0.24416 0.25287 0.25894 0.26510 0.26873 0.27260 0.27897 0.28201 0.28777 0.29202 0.29412 0.29704 0.30311 0.30606 0.31349 0.32162 0.32702 0.32831 0.33652 0.34058 0.34389 0.34481 0.34989 0.35570 0.35869 0.36348 0.36651 0.37207 0.37276 0.38177 0.38765 0.39004 0.39483 0.39889 0.40652 0.40971 0.41442 0.41897 0.42554 0.43645 0.43995 0.44565 0.44734 0.45191 0.46118 0.47150 0.47710 0.48399 0.48780 0.49476 0.50636 0.50841 0.51835 0.52256 0.53491 0.55079 0.55233 0.56755 0.57397 0.58732 0.60128 0.60223 0.60581 0.61533 0.62267 0.62676 0.63271 0.65195 0.65779 0.66356 0.66955 0.68158 0.69353 0.69648 0.70578 0.71663 0.71984 0.74655 0.75381 0.77072 0.77362 0.78608 0.79700 0.81332 0.81793 0.82869 0.83157 0.84593 0.86336 0.86808 0.87478 0.89088 0.89974 0.90891 0.91738 0.92318 0.92722 0.93963 0.95328 0.96857 0.98276 0.99036 0.99675 1.01115 1.01528 1.02897 1.05467 1.07023 1.08422 1.09764 1.10501 1.12417 1.12777 1.14475 1.15831 1.16442 1.18953 1.19241 1.22030 1.23572 1.25264 1.26199 1.27996 1.31325 1.34872 1.37275 1.39898 1.46718 1.49570 1.50753 1.52286 1.59268 1.65298 1.68548 1.72736 1.72930 22.29159 22.30757 22.34892 22.41453 22.43593 22.50809 22.54027 22.54325 22.56890 22.58466 22.59061 22.60770 22.64474 22.65748 22.66158 22.67885 22.69419 22.76580 22.79433 31.46920 31.51303 41.44330 41.50314 41.52574 41.53360 41.55973 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O N N C 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 H H -0.397144 -0.233744 -0.271746 -0.291885 -0.339212 -0.372230 -0.359288 -0.119821 -0.644095 0.507143 0.163484 -0.385169 -0.400735 0.265702 -0.529462 -0.211601 -0.224082 -0.258699 0.492463 -0.464797 0.343848 -0.374895 -0.377589 -0.225617 -0.231108 -0.237053 0.303899 0.224882 0.255669 0.359055 0.220591 0.235620 0.255422 0.259913 0.240574 0.225112 0.227805 0.338463 0.252838 0.224527 0.382721 0.236926 0.230273 0.230683 0.238353 0.234008 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 21 22 23 24 25 26 O O O O O N N C C C C C C C C C C C C C C C C C C C -0.014423 -0.233744 -0.271746 -0.291885 -0.339212 -0.013174 -0.020825 0.184078 -0.163544 0.507143 0.163484 -0.164578 -0.165114 0.265702 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