Gaussian 09 GINC-KIMIK2131 CBGUSER 000005478 EM64L-G09RevD.01 14-Apr-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 292.2290999999998 0 1 AuxInfo=1/0/N:14,15,16,12,13,17,18,10,19,11,20,21,9,5,7,8,6,4,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:11.3,12.3,15.2,16.2/rA:45SOOONNN2N2CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s5;s5;s4s10;s6;s6;s9;s9;s9;s2s12;s2s13;s3s11;s6s7;s3s8s20;s5;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14608.inp" -scrdir="/scratch/" chk=000005478.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005478 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 32 16 16 16 14 14 14 14 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 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 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 7 8 17 18 19 21 11 45 9 10 22 12 13 20 20 21 14 15 16 11 23 24 19 25 17 26 27 18 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 21 1.6779 1.6779 1.4278 1.4284 1.4242 1.3642 1.4304 0.9724 1.4666 1.4529 1.0198 1.4675 1.4693 1.3773 1.3349 1.3256 1.5332 1.5324 1.5325 1.5306 1.0953 1.0945 1.5271 1.0966 1.5257 1.0925 1.0974 1.5233 1.0963 1.0966 1.0965 1.0972 1.0949 1.0949 1.0966 1.0974 1.0964 1.096 1.0964 1.0968 1.0946 1.0945 1.0967 1.0969 1.0981 1.4139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 A81 A82 A83 A84 7 17 19 11 9 9 10 12 12 13 1 1 5 5 5 14 14 15 5 5 5 11 11 23 4 4 4 10 10 19 6 6 6 17 17 26 6 6 6 18 18 28 9 9 9 30 30 31 9 9 9 33 33 34 9 9 9 36 36 37 2 2 2 12 12 39 2 2 2 13 13 41 3 3 3 11 11 43 6 6 7 3 3 8 1 2 3 4 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 8 18 21 45 10 22 22 13 20 20 20 21 14 15 16 15 16 16 11 23 24 23 24 24 10 19 25 19 25 25 17 26 27 26 27 27 18 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 12 39 40 39 40 40 13 41 42 41 42 42 11 43 44 43 44 44 7 21 21 8 20 20 100.3444 110.793 116.1507 107.5269 110.5763 110.0591 109.6783 114.0921 122.0031 121.116 104.2888 103.5007 109.3866 108.5712 108.5875 110.1007 110.097 110.0611 112.0838 112.5436 112.9324 105.7561 106.6083 106.4025 108.2028 108.5661 107.5677 113.3271 109.5471 109.4592 109.4964 113.6299 107.9251 109.525 109.3351 106.8206 109.4774 111.3812 108.7104 108.95 110.1733 108.1355 111.7509 110.0881 113.5974 106.7561 108.4995 105.7598 113.7899 111.7188 110.042 108.6265 105.6102 106.6403 111.317 111.1952 111.3952 107.5153 107.727 107.4958 110.6719 109.4 107.834 111.2716 109.8938 107.66 110.185 107.8761 109.3946 110.0203 111.5038 107.761 108.8472 111.1317 109.0339 110.0728 108.3437 109.3575 124.2936 120.8319 114.8745 116.3708 126.6375 116.9917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 D115 8 7 18 18 18 17 17 17 21 21 21 19 19 45 45 45 10 10 10 22 22 22 9 9 9 22 22 22 13 13 13 20 20 20 12 12 12 20 20 20 12 12 13 13 1 1 1 1 5 5 5 15 15 15 16 16 16 5 5 5 14 14 14 16 16 16 5 5 5 14 14 14 15 15 15 5 5 5 23 23 23 24 24 24 4 4 4 10 10 10 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 7 7 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 20 7 8 17 17 17 18 18 18 19 19 19 21 21 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 20 20 20 20 20 20 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 20 21 12 39 40 13 41 42 11 43 44 8 20 10 19 25 14 15 16 14 15 16 11 23 24 11 23 24 17 26 27 17 26 27 18 28 29 18 28 29 7 21 7 21 6 21 3 20 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 4 19 25 4 19 25 4 19 25 3 43 44 3 43 44 3 43 44 2 39 40 2 39 40 2 39 40 2 41 42 2 41 42 2 41 42 3 8 3 8 -0.0019 0.0003 61.7305 -61.2236 -178.0417 -62.2011 177.6778 60.719 179.2953 57.9137 -62.7002 -0.0094 179.9993 -177.7885 58.8326 -59.5238 60.2516 -59.9186 -179.5729 -61.0797 178.75 59.0957 -179.8324 -60.7736 59.7311 -58.2759 60.7829 -178.7125 51.4518 174.2646 -67.4739 -147.2886 -24.4759 93.7857 -52.1449 -172.7012 68.252 146.4116 25.8553 -93.1914 -129.9562 50.0297 30.0094 -150.0047 179.9895 0.0029 -179.9908 0.0014 49.6459 168.0973 -73.5209 168.8752 -72.6734 45.7083 -69.6009 48.8505 167.2322 74.6602 -48.7981 -167.0549 -45.0651 -168.5235 73.2197 -166.6104 69.9313 -48.3255 59.488 179.3441 -60.772 179.2211 -60.9229 58.9611 -59.2314 60.6246 -179.4914 -178.3516 -57.9 64.6532 58.6669 179.1185 -58.3283 -54.3085 66.1431 -171.3037 58.8531 -179.1209 -59.5865 -61.3923 60.6337 -179.8319 176.0058 -61.9682 57.5662 -54.8705 66.9908 -173.8598 179.9108 -58.2279 60.9214 63.1793 -174.9594 -55.81 55.9931 174.8115 -65.6827 178.0186 -63.1631 56.3428 -63.5075 55.3108 174.8167 0.0011 -179.9901 179.9882 -0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 270 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 45 45 45 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= 15931 NPrTT= 79118 LenC2= 13935 LenP2D= 42992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.65D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00235 0.00309 0.00334 0.00411 0.00469 0.00523 0.00538 0.00768 0.00949 0.01026 0.01169 0.01642 0.01677 0.02110 0.02177 0.02271 0.02530 0.02886 0.03401 0.03877 0.04321 0.04563 0.04633 0.04868 0.05001 0.05124 0.05285 0.05357 0.05395 0.05486 0.05518 0.05545 0.05565 0.05599 0.05614 0.05658 0.05730 0.05825 0.05919 0.06203 0.06321 0.06420 0.07333 0.08919 0.09015 0.09034 0.09138 0.09220 0.10980 0.11314 0.11613 0.11752 0.12553 0.12894 0.13119 0.13502 0.15062 0.15383 0.15576 0.15862 0.15993 0.16008 0.16015 0.16018 0.16035 0.16053 0.16146 0.16197 0.16629 0.16723 0.17165 0.20074 0.21517 0.22230 0.22792 0.23150 0.23473 0.25010 0.25179 0.25906 0.28156 0.28863 0.29106 0.29203 0.29510 0.29816 0.30146 0.30996 0.33662 0.33800 0.33889 0.33927 0.33977 0.34004 0.34009 0.34051 0.34059 0.34077 0.34081 0.34086 0.34097 0.34100 0.34127 0.34156 0.34179 0.34266 0.34291 0.34304 0.34373 0.34505 0.34606 0.35030 0.36010 0.37578 0.37840 0.39423 0.39611 0.40239 0.40739 0.41593 0.42239 0.44404 0.48370 0.52364 0.52854 0.53628 0.56304 0.64667 RFO step: Lambda=-2.09859932D-08. 1 2 3 0.00150380 0.00000130 0.00000000 0.00000062 0.00000004 0.00000004 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 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 A78 A79 A80 A81 A82 A83 A84 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 D112 D113 D114 D115 3.41619 3.40026 2.78225 2.78252 2.81302 2.60598 2.78038 1.87169 2.83638 2.79255 1.94630 2.80755 2.80448 2.62459 2.56187 2.52281 2.94448 2.92841 2.92605 2.91745 2.10066 2.08319 2.89065 2.10666 2.90617 2.07807 2.10243 2.90544 2.08370 2.09972 2.09128 2.09014 2.08929 2.08931 2.08661 2.08822 2.08685 2.08691 2.09372 2.10029 2.08274 2.08305 2.10084 2.08692 2.09317 2.81125 1.65158 1.90664 2.02677 1.91252 2.07303 1.92234 1.94439 1.98410 2.15594 2.05316 1.87511 1.86105 1.96129 1.91103 1.85302 1.91891 1.91332 1.90461 1.92269 1.99649 1.91285 1.87558 1.88348 1.86882 1.84341 1.98101 1.92310 1.96805 1.90035 1.84779 1.91165 1.91746 1.91163 1.91520 1.90443 1.90337 1.91738 1.89541 1.91713 1.93521 1.92050 1.87767 1.93273 1.93809 1.93854 1.88625 1.88634 1.87978 1.95538 1.92326 1.92225 1.88866 1.87495 1.89770 1.92571 1.93226 1.93789 1.89674 1.89008 1.87973 1.94771 1.91479 1.84399 1.91466 1.92934 1.91212 1.94966 1.84431 1.91290 1.92976 1.91472 1.91122 1.88031 1.90933 1.88559 1.90889 1.96957 1.90920 2.09866 2.19370 1.98923 2.12968 2.10611 2.04733 -0.02559 0.01333 1.04252 -1.08329 3.14022 -1.03430 -3.13378 1.09157 3.00380 0.93031 -1.14662 -0.01132 3.11758 2.98235 0.81759 -1.25113 0.96599 -1.17175 3.05753 -1.30576 2.83969 0.78579 2.63809 -1.53039 0.56825 -1.38337 0.73134 2.82998 0.92817 3.03304 -1.15986 -2.66862 -0.56376 1.52653 -0.92245 -3.04168 1.19239 2.64566 0.52643 -1.52268 -2.69177 0.51443 -0.02197 -3.09895 -3.05384 0.03034 3.13104 0.00173 1.05177 -3.13573 -1.04434 -3.09815 -1.00246 1.08893 -1.00439 1.09130 -3.10049 1.15696 -0.94685 -3.04043 -1.00584 -3.10965 1.07995 -3.10489 1.07449 -1.01909 1.02128 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0.00005 -0.00006 -0.00010 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00003 0.00003 -0.00004 0.00005 0.00003 -0.00006 0.00002 -0.00001 -0.00003 0.00000 0.00008 -0.00008 -0.00001 0.00004 -0.00004 0.00001 -0.00003 -0.00001 0.00004 0.00003 -0.00001 0.00004 0.00004 -0.00006 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00003 0.00002 -0.00005 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00005 0.00007 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00004 0.00007 0.00000 0.00002 -0.00007 0.00005 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00004 0.00010 0.00011 0.00003 0.00001 0.00002 0.00194 0.00201 0.00202 -0.00089 -0.00080 0.00103 0.00115 0.00104 -0.00012 -0.00014 -0.00018 -0.00019 -0.00021 -0.00025 -0.00035 -0.00041 -0.00037 -0.00029 -0.00036 -0.00031 0.00015 0.00012 0.00014 -0.00025 -0.00028 -0.00026 -0.00007 -0.00001 -0.00002 0.00033 0.00038 0.00038 0.00064 0.00077 0.00022 0.00035 0.00006 -0.00006 0.00005 -0.00004 -0.00012 -0.00012 -0.00012 -0.00010 -0.00010 -0.00010 -0.00007 -0.00008 -0.00008 -0.00022 -0.00020 -0.00021 -0.00021 -0.00019 -0.00020 -0.00020 -0.00018 -0.00019 -0.00021 -0.00021 -0.00021 -0.00027 -0.00026 -0.00027 -0.00025 -0.00024 -0.00025 0.00039 0.00032 0.00032 0.00039 0.00032 0.00032 0.00042 0.00035 0.00035 0.00012 0.00007 0.00008 0.00022 0.00017 0.00017 0.00025 0.00020 0.00021 -0.00015 -0.00018 -0.00017 -0.00013 -0.00016 -0.00015 -0.00019 -0.00021 -0.00021 0.00001 0.00004 0.00003 0.00002 0.00004 0.00003 -0.00005 -0.00002 -0.00003 -0.00015 -0.00006 -0.00002 0.00007 3.41618 3.40025 2.78229 2.78255 2.81308 2.60599 2.78042 1.87170 2.83637 2.79251 1.94629 2.80759 2.80446 2.62461 2.56183 2.52283 2.94451 2.92841 2.92603 2.91743 2.10067 2.08321 2.89065 2.10665 2.90616 2.07807 2.10242 2.90544 2.08372 2.09972 2.09129 2.09013 2.08930 2.08930 2.08661 2.08823 2.08685 2.08691 2.09373 2.10031 2.08273 2.08305 2.10085 2.08694 2.09315 2.81123 1.65160 1.90658 2.02673 1.91244 2.07300 1.92235 1.94445 1.98404 2.15584 2.05315 1.87508 1.86104 1.96126 1.91105 1.85303 1.91893 1.91329 1.90463 1.92266 1.99654 1.91289 1.87552 1.88350 1.86881 1.84338 1.98101 1.92318 1.96798 1.90034 1.84783 1.91161 1.91747 1.91159 1.91519 1.90448 1.90340 1.91737 1.89545 1.91717 1.93515 1.92052 1.87764 1.93272 1.93809 1.93853 1.88625 1.88635 1.87978 1.95540 1.92329 1.92227 1.88862 1.87494 1.89769 1.92573 1.93225 1.93791 1.89674 1.89006 1.87972 1.94770 1.91481 1.84398 1.91461 1.92941 1.91212 1.94969 1.84431 1.91288 1.92976 1.91470 1.91122 1.88030 1.90931 1.88560 1.90884 1.96964 1.90920 2.09867 2.19363 1.98928 2.12971 2.10611 2.04730 -0.02556 0.01333 1.04256 -1.08318 3.14033 -1.03427 -3.13377 1.09159 3.00574 0.93232 -1.14459 -0.01221 3.11679 2.98338 0.81874 -1.25009 0.96587 -1.17188 3.05736 -1.30595 2.83948 0.78553 2.63774 -1.53080 0.56788 -1.38366 0.73098 2.82967 0.92832 3.03315 -1.15973 -2.66887 -0.56404 1.52627 -0.92252 -3.04169 1.19238 2.64599 0.52682 -1.52230 -2.69113 0.51520 -0.02175 -3.09861 -3.05377 0.03028 3.13109 0.00169 1.05165 -3.13585 -1.04446 -3.09824 -1.00256 1.08883 -1.00446 1.09122 -3.10057 1.15673 -0.94705 -3.04065 -1.00606 -3.10984 1.07975 -3.10509 1.07431 -1.01928 1.02107 3.12147 -1.07466 -3.13964 -1.03923 1.04782 -1.03714 1.06326 -3.13287 3.00316 -1.10721 0.93813 0.81771 2.99053 -1.24732 -1.19224 0.98058 3.02591 0.97080 3.04452 -1.10926 -1.12450 0.94922 3.07863 3.08254 -1.12693 1.00248 -0.98194 1.14392 -3.02875 -3.08816 -0.96230 1.14821 1.11047 -3.04686 -0.93634 0.96793 3.01663 -1.15687 3.06314 -1.17134 0.93834 -1.14495 0.90376 3.01344 -0.07183 3.05774 3.13097 -0.02265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.006727 0.001504 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.994046e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 7 8 17 18 19 21 11 45 9 10 22 12 13 20 20 21 14 15 16 11 23 24 19 25 17 26 27 18 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 21 1.8078 1.7993 1.4723 1.4724 1.4886 1.379 1.4713 0.9905 1.5009 1.4778 1.0299 1.4857 1.4841 1.3889 1.3557 1.335 1.5582 1.5496 1.5484 1.5438 1.1116 1.1024 1.5297 1.1148 1.5379 1.0997 1.1126 1.5375 1.1026 1.1111 1.1067 1.1061 1.1056 1.1056 1.1042 1.105 1.1043 1.1043 1.1079 1.1114 1.1021 1.1023 1.1117 1.1044 1.1077 1.4876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 A80 A81 A82 A83 A84 7 17 19 11 9 9 10 12 12 13 1 1 5 5 5 14 14 15 5 5 5 11 11 23 4 4 4 10 10 19 6 6 6 17 17 26 6 6 6 18 18 28 9 9 9 30 30 31 9 9 9 33 33 34 9 9 9 36 36 37 2 2 2 12 12 39 2 2 2 13 13 41 3 3 3 11 11 43 6 6 7 3 3 8 1 2 3 4 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 8 18 21 45 10 22 22 13 20 20 20 21 14 15 16 15 16 16 11 23 24 23 24 24 10 19 25 19 25 25 17 26 27 26 27 27 18 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 12 39 40 39 40 40 13 41 42 41 42 42 11 43 44 43 44 44 7 21 21 8 20 20 94.6284 109.2422 116.1251 109.5795 118.7756 110.1419 111.4056 113.6804 123.5262 117.6373 107.4359 106.6304 112.3739 109.4939 106.1705 109.9456 109.6252 109.1259 110.1623 114.3905 109.5985 107.4627 107.9156 107.0752 105.6195 113.5033 110.1856 112.7612 108.8823 105.8708 109.5293 109.8625 109.5281 109.7329 109.1161 109.055 109.8575 108.599 109.8433 110.8793 110.0363 107.5826 110.7374 111.0443 111.0703 108.074 108.0795 107.7034 112.0349 110.1949 110.1369 108.2125 107.427 108.7303 110.3352 110.7102 111.033 108.6751 108.2936 107.7008 111.5958 109.7096 105.653 109.7021 110.543 109.5566 111.7071 105.6712 109.6009 110.5672 109.7055 109.5046 107.7339 109.3966 108.0366 109.3711 112.848 109.3892 120.2442 125.6896 113.9744 122.0215 120.6715 117.3032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 D112 D113 D114 8 7 18 18 18 17 17 17 21 21 21 19 19 45 45 45 10 10 10 22 22 22 9 9 9 22 22 22 13 13 13 20 20 20 12 12 12 20 20 20 12 12 13 13 1 1 1 1 5 5 5 15 15 15 16 16 16 5 5 5 14 14 14 16 16 16 5 5 5 14 14 14 15 15 15 5 5 5 23 23 23 24 24 24 4 4 4 10 10 10 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 7 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 7 8 17 17 17 18 18 18 19 19 19 21 21 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 20 20 20 20 20 20 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 20 21 12 39 40 13 41 42 11 43 44 8 20 10 19 25 14 15 16 14 15 16 11 23 24 11 23 24 17 26 27 17 26 27 18 28 29 18 28 29 7 21 7 21 6 21 3 20 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 4 19 25 4 19 25 4 19 25 3 43 44 3 43 44 3 43 44 2 39 40 2 39 40 2 39 40 2 41 42 2 41 42 2 41 42 3 8 3 -1.4662 0.7638 59.7321 -62.0677 179.9211 -59.2609 -179.5525 62.5426 172.1048 53.3029 -65.6963 -0.6485 178.6243 170.8763 46.8446 -71.6846 55.347 -67.1361 175.1838 -74.8146 162.7023 45.0222 151.1512 -87.685 32.558 -79.2611 41.9028 162.1458 53.1802 173.7802 -66.4552 -152.9008 -32.3008 87.4638 -52.8526 -174.2753 68.319 151.5851 30.1623 -87.2434 -154.2273 29.4744 -1.2587 -177.557 -174.972 1.7381 179.3952 0.099 60.2618 -179.6643 -59.8362 -177.5107 -57.4368 62.3913 -57.5471 62.5268 -177.6451 66.2888 -54.2504 -174.204 -57.6307 -178.1699 61.8765 -177.897 61.5638 -58.3898 58.515 178.8591 -61.5613 -179.8727 -59.5286 60.0509 -59.4096 60.9345 -179.486 172.0459 -63.457 53.7326 46.8291 171.3261 -71.4843 -68.3344 56.1626 173.3522 55.6156 174.4338 -63.5602 -64.4415 54.3767 176.3827 176.6018 -64.5801 57.4259 -56.2522 65.552 -173.5248 -176.9309 -55.1267 65.7965 63.6359 -174.56 -53.6367 55.4577 172.8383 -66.2855 175.5041 -67.1153 53.761 -65.5979 51.7827 172.6589 -4.107 175.1992 179.3925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.2290999999998 AuxInfo=1/0/N:14,15,16,12,13,17,18,10,19,11,20,21,9,5,7,8,6,4,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:11.3,12.3,15.2,16.2/rA:45SOOONNN2N2CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s5;s5;s4s10;s6;s6;s9;s9;s9;s2s12;s2s13;s3s11;s6s7;s3s8s20;s5;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.546385 0.000000 3.679910 4.966375 0.000000 6.230241 6.121992 2.780472 0.000000 6.371802 7.106606 3.524340 3.699410 0.000000 3.743624 2.814186 2.935219 5.135080 5.799224 0.000000 1.677917 5.091464 3.619095 6.251985 6.578176 2.398044 0.000000 1.677908 6.306773 2.285768 4.692484 4.906925 3.604668 2.577183 0.000000 7.356100 7.279985 4.599404 4.798766 1.466601 6.365726 7.365996 6.041690 0.000000 6.376426 6.312418 2.950082 2.399337 1.452937 5.279423 6.402029 4.840731 2.399949 0.000000 5.737465 6.570655 2.401147 1.430426 2.475085 5.176833 5.982742 4.096644 3.776617 1.530626 0.000000 4.772625 2.429912 3.044607 4.923015 5.066980 1.467549 3.602698 4.321401 5.356983 4.574356 4.885974 0.000000 4.544237 2.421264 4.308552 6.262444 7.229473 1.469329 2.956466 4.775485 7.726863 6.630631 6.500872 2.464358 0.000000 8.688252 7.986356 5.604345 5.047761 2.448326 7.448753 8.666339 7.276028 1.533170 2.858432 4.261794 6.368050 8.750042 0.000000 7.077799 6.050905 4.385510 5.007887 2.435319 5.457415 6.754202 5.960986 1.532420 2.838533 4.243308 4.251795 6.703642 2.512730 0.000000 7.715978 8.383559 5.554601 6.103357 2.435615 7.239729 7.890918 6.538698 1.532479 3.740516 4.909832 6.298760 8.617579 2.512719 2.511555 0.000000 6.057665 1.427803 3.860568 4.938665 5.700928 2.444602 4.831034 5.507847 5.886399 4.904305 5.271731 1.525717 2.846379 6.588386 4.720162 7.043878 0.000000 5.881268 1.428405 4.867165 6.209263 7.602099 2.443793 4.388687 5.846377 8.011910 6.778487 6.723888 2.851909 1.523336 8.815424 6.921342 9.087439 2.350950 0.000000 4.242001 6.317799 1.424226 2.401878 2.993864 4.348219 4.663038 2.582329 4.352022 2.554569 1.527061 4.394717 5.710849 5.244384 4.623693 5.220122 5.137997 6.242583 0.000000 2.388082 4.187380 2.482422 5.074209 5.563947 1.377290 1.334883 2.336118 6.343386 5.227672 4.883513 2.488575 2.479401 7.552569 5.694818 7.054628 3.685857 3.674918 3.723395 0.000000 2.368745 5.023646 1.364244 4.057280 4.525943 2.427375 2.317071 1.325552 5.530089 4.216502 3.670402 3.061732 3.726724 6.708771 5.195569 6.254726 4.186361 4.664845 2.366910 1.413899 0.000000 6.814176 8.055263 4.134170 3.978402 1.019798 6.642966 7.226797 5.288644 2.053505 2.036886 2.669618 6.015401 8.087900 2.660139 3.334748 2.628802 6.651382 8.486602 3.276833 6.280315 5.116921 0.000000 7.426801 6.823310 3.908366 2.577392 2.128570 6.138854 7.418987 5.868907 2.693716 1.095258 2.110178 5.352729 7.415452 2.513214 3.261959 4.104344 5.426228 7.380839 3.457080 6.204972 5.226099 2.430806 0.000000 6.140368 5.256498 2.635346 2.555204 2.132680 4.458444 5.888709 4.747609 2.690986 1.094534 2.120972 3.609289 5.748930 3.267669 2.488129 4.100562 3.838359 5.811831 2.805382 4.637306 3.864718 2.968926 1.753463 0.000000 6.349205 7.660783 3.346744 2.048341 2.767937 6.212500 6.810805 4.672207 4.111055 2.160711 1.096645 5.965345 7.540440 4.410642 4.898028 5.087034 6.363137 7.786613 2.156458 5.803616 4.500633 2.537421 2.419302 3.032644 0.000000 4.708195 3.366191 2.398735 4.251419 3.977148 2.152324 3.881699 3.937217 4.307745 3.565992 3.999849 1.092485 3.427645 5.366708 3.317084 5.273038 2.153021 3.833967 3.595526 2.680142 2.734444 4.930660 4.403472 2.651067 5.055467 0.000000 5.104734 2.708415 3.920736 5.924680 5.541876 2.085521 3.844330 4.892035 5.616327 5.273737 5.751990 1.097426 2.756954 6.705338 4.361455 6.373001 2.154273 3.284245 5.217993 3.007126 3.757285 6.518398 6.062384 4.321418 6.805871 1.758336 0.000000 4.267984 3.358335 4.637656 6.596060 7.841396 2.129608 2.752826 4.722428 8.483174 7.225912 6.880858 3.411929 1.096271 9.530020 7.573218 9.350767 3.817424 2.146392 5.958588 2.631783 3.873539 8.629457 8.034746 6.433139 7.861828 4.259916 3.767302 0.000000 4.878878 2.712738 5.025816 7.143366 7.678549 2.096507 3.209357 5.321767 8.030518 7.231642 7.254025 2.774843 1.096647 9.122725 6.897791 8.795252 3.290912 2.162269 6.430851 3.003495 4.350480 8.574919 8.046097 6.321786 8.301120 3.786694 2.616016 1.775631 0.000000 9.016904 8.827863 5.962336 5.123652 2.648304 8.115721 9.172607 7.519139 2.190610 3.116494 4.270439 7.152928 9.462638 1.096470 3.473616 2.857990 7.410772 9.562958 5.345174 8.087895 7.098703 2.428042 2.643286 3.814609 4.139928 6.115338 7.567626 10.169466 9.901221 0.000000 9.504393 8.514549 6.542027 6.103083 3.392740 8.156601 9.418803 8.169236 2.170282 3.906420 5.344054 6.974717 9.412881 1.097236 2.861288 2.668033 7.162801 9.455027 6.268039 8.331124 7.582491 3.601382 3.564754 4.181177 5.502489 6.021651 7.174997 10.255109 9.692081 1.760644 0.000000 8.824495 7.445320 5.480638 4.586099 2.859406 7.206044 8.664049 7.393758 2.212070 2.696086 4.098477 6.090615 8.425911 1.094863 2.702145 3.483453 6.069887 8.314792 5.242659 7.461067 6.680317 3.211702 2.079385 2.921646 4.359214 5.164770 6.519691 9.221731 8.861988 1.778423 1.747920 0.000000 7.313041 5.405786 4.285848 4.554056 2.856404 5.213054 6.833364 6.162695 2.213802 2.685521 4.090719 3.928091 6.365879 2.700766 1.094949 3.482955 4.058167 6.356740 4.655477 5.656094 5.227877 3.778290 2.923163 2.060377 4.846004 3.086303 4.180548 7.267218 6.645702 3.696744 3.126084 2.427287 0.000000 6.130287 5.580266 3.815381 5.049968 2.624918 4.647992 5.776239 5.152397 2.189634 3.080171 4.233375 3.530549 5.922889 3.473112 1.096585 2.859072 4.304476 6.333066 4.241385 4.798939 4.399632 3.583223 3.793947 2.607801 4.989916 2.597533 3.552293 6.765853 6.055275 4.322747 3.888821 3.694594 1.780005 0.000000 7.884954 6.516978 5.414411 6.069089 3.381225 6.171249 7.485906 6.886750 2.169156 3.892053 5.328550 4.876653 7.321747 2.865310 1.097398 2.662098 5.287666 7.512816 5.700621 6.492161 6.126497 4.175260 4.185929 3.540647 5.941668 4.070121 4.772116 8.253892 7.381386 3.890793 2.783593 3.137765 1.746388 1.759543 0.000000 6.961171 8.187939 5.267693 6.303038 2.699408 6.787066 7.186333 5.931262 2.184529 4.053807 5.048120 5.961224 8.162679 3.478264 2.765204 1.096394 6.910470 8.797289 5.028938 6.484122 5.748028 2.987027 4.656804 4.309857 5.307694 4.976509 5.946463 8.853360 8.269708 3.847112 3.703907 4.351055 3.826627 2.675584 2.958294 0.000000 8.570515 8.746468 6.439430 6.965728 3.399878 7.853945 8.625318 7.479145 2.182702 4.568585 5.860149 6.788594 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3.206498 3.796171 3.023265 2.473824 4.011100 5.211879 6.654613 6.705423 5.434732 5.767259 5.032522 3.663352 2.915615 4.580058 3.789869 5.181528 4.781420 6.148463 6.498501 8.365044 7.377681 0.000000 4.501495 7.154496 2.112783 2.849686 4.010219 4.887018 4.985957 2.777054 5.209765 3.536622 2.209655 4.959710 6.309809 6.336012 5.124639 5.986779 5.924373 7.062858 1.107660 4.134281 2.741621 4.445513 4.346142 3.792486 2.478239 4.060526 5.627228 6.491067 6.918223 6.737055 7.231486 6.178969 4.958920 4.572868 6.184093 5.554870 6.933369 6.378729 5.602279 6.382895 8.128249 6.822839 1.805187 0.000000 6.500635 6.574529 3.022149 0.990458 4.477379 5.276590 6.374569 4.897070 5.754454 3.277948 2.030389 4.779967 6.656681 6.323851 5.937929 6.887990 5.159970 6.887875 2.621394 5.189593 4.218967 4.808637 3.463459 3.535105 2.477678 3.778474 5.563260 7.115617 7.346607 6.570072 7.330428 5.816909 5.450725 5.843315 7.015942 6.843938 7.843298 7.092908 4.644196 5.299413 7.985753 6.545636 3.661258 2.559410 0.000000 0.3213065 0.1685685 0.1437274 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= 258 258 258 258 258 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 79118 LenC2= 13895 LenP2D= 42717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.82D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 253 253 254 254 254 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1350.62783555914 -1350.15056705464 0.477268504500 -1350.76863066956 -0.618063614913 -1348.90475501063 1.863875658927 -1350.79567452682 -1.890919516194 -1350.99926562725 -0.203591100426 -1351.07974229709 -0.080476669839 -1351.08657519708 -0.006832899992 -1351.08741995145 -0.000844754367 -1351.08757230057 -0.000152349118 -1351.08760821527 -0.000035914704 -1351.08761237918 -0.000004163909 -1351.08767199756 -0.000059618379 -1351.08767271582 -0.000000718265 -1351.08767223697 0.000000478857 -1351.08767303854 -0.000000801576 -1351.08767308306 -0.000000044514 -1351.08767308610 -0.000000003040 -1351.08767308709 -0.000000000999 -1351.08767308720 -0.000000000101 -1351.08767308718 0.000000000017 -1351.08767309 21 1.347329101590e+03 -7.142500657290e+03 2.458359827598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284896. IVT= 234632 IEndB= 234632 NGot= 4160749568 MDV= 3529981621 LenX= 3529981621 LenY= 3529910424 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26763942e+00 -1.36349337e-01 -5.68454186e-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 39 40 41 42 43 44 45 16 8 8 8 7 7 7 7 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 1 1 1 1 0.036359518 -0.097778545 0.037567892 0.007181382 0.032306898 0.005970750 0.015117191 0.038378286 0.002883932 -0.000273148 0.027502812 -0.013602462 0.016896459 -0.007429565 0.002270676 0.005310947 -0.000540339 -0.012435467 0.022519937 0.028178054 0.005570865 -0.018828144 -0.006186984 -0.007863968 -0.002777989 0.004057681 0.006221105 0.012017974 -0.007114398 -0.024099283 0.004677296 -0.001829837 0.016023114 -0.001472277 0.001394241 -0.001113211 0.000268912 -0.005891266 0.002263980 -0.013496862 0.014305075 0.005731922 0.000860133 0.009437227 0.011359141 0.000334355 -0.000631631 0.003833114 -0.016641389 -0.002610599 0.001847719 0.011082549 -0.005339457 -0.000321179 -0.024650301 -0.015457585 -0.007777322 0.004903499 0.049411063 -0.003081785 -0.048492866 -0.009762760 -0.020978418 -0.007568279 -0.008527256 -0.000628204 -0.005440831 0.006793815 -0.008705738 0.002604117 0.000257187 0.005581300 -0.008689467 -0.012527558 0.004249267 -0.002822465 -0.007904788 -0.003583550 0.000956560 0.006270507 0.009316380 0.000019290 -0.007206041 0.000785787 0.006629074 0.004745660 0.006961206 -0.003606843 -0.005343430 -0.002782373 -0.004320551 0.004223140 0.003425870 0.003446051 0.001275798 -0.004442851 0.001483940 0.001711515 -0.005647260 0.003378482 -0.005238561 0.000705597 -0.003447961 0.003226105 0.004275619 0.004856309 -0.002910193 0.001085103 -0.002864213 0.004696526 0.002204178 -0.005034454 -0.004811155 -0.002491197 -0.003641666 -0.006954828 -0.007885817 -0.001201105 0.006319008 0.002781133 0.004249737 0.004781446 0.001798600 -0.001901950 -0.007116508 -0.008757988 -0.000022920 -0.003218447 0.005002445 0.003421401 -0.008975958 -0.001361615 0.008620565 -0.007964354 -0.012157005 0.097778545 0.014656902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1351.13686385816 -1351.13688489803 -0.000021039869 -1351.13688396296 0.000000935075 -1351.13688510553 -0.000001142574 -1351.13688522235 -0.000000116817 -1351.13688523787 -0.000000015521 -1351.13688524034 -0.000000002470 -1351.13688524069 -0.000000000354 -1351.13688524068 0.000000000016 -1351.13688524 9 1.345527384183e+03 -7.073646008346e+03 2.425237242684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284896. IVT= 234632 IEndB= 234632 NGot= 4160749568 MDV= 3529981621 LenX= 3529981621 LenY= 3529910424 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.140551 -18.817406 -18.768727 -18.763839 -14.036575 -14.029402 -14.018320 -13.983202 -10.009040 -9.989121 -9.964066 -9.960477 -9.945645 -9.945431 -9.943050 -9.933693 -9.932097 -9.922435 -9.885593 -9.883843 -9.881580 -7.739161 -5.763540 -5.757841 -5.747870 -1.002642 -0.939519 -0.936743 -0.910201 -0.867339 -0.827937 -0.793987 -0.728333 -0.709868 -0.702857 -0.679280 -0.636908 -0.629864 -0.618690 -0.617442 -0.601802 -0.567939 -0.547513 -0.524682 -0.510195 -0.498963 -0.489357 -0.463312 -0.447515 -0.436353 -0.434081 -0.428493 -0.424841 -0.418716 -0.408013 -0.403117 -0.400893 -0.393924 -0.387916 -0.379412 -0.372964 -0.363037 -0.353067 -0.346930 -0.343410 -0.334275 -0.332319 -0.327039 -0.323330 -0.319821 -0.313899 -0.308459 -0.298484 -0.293650 -0.287280 -0.286209 -0.278371 -0.273381 -0.263112 -0.237634 -0.230703 -0.225701 -0.209210 -0.179105 -0.174345 -0.072914 -0.048965 -0.013653 0.023839 0.028120 0.044792 0.050255 0.060664 0.071973 0.081838 0.092932 0.098575 0.106948 0.109744 0.112638 0.115912 0.119096 0.120786 0.124713 0.131807 0.138450 0.143889 0.147546 0.152827 0.154937 0.158960 0.166247 0.169842 0.171360 0.175365 0.178474 0.183866 0.188067 0.190387 0.192255 0.196830 0.203060 0.205893 0.213136 0.214536 0.215321 0.218180 0.224909 0.231262 0.245890 0.249517 0.260308 0.267349 0.273527 0.279350 0.283473 0.288449 0.296632 0.308167 0.309881 0.321501 0.325526 0.335330 0.341663 0.346060 0.352251 0.357902 0.360415 0.367997 0.372036 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74122 1.22708 0.98049 1.00581 1.14171 0.81485 1.79305 1.79441 1.80287 0.21200 0.21138 0.21016 0.62734 0.64992 0.75700 0.43854 0.44061 0.67349 1.13243 0.85934 0.95045 0.90228 1.02033 1.10513 1.27443 0.21655 0.35863 0.42619 1.13233 0.85935 0.94360 0.90607 1.07674 1.18301 1.17385 0.26264 0.39566 0.35350 1.13236 0.85946 0.94516 0.92088 1.20014 1.14256 1.09247 0.40028 0.40344 0.34551 1.15935 0.83101 0.82621 0.79101 1.00637 1.10490 0.93194 0.19888 0.38413 0.12021 1.15916 0.83113 0.81622 0.70629 0.97829 0.95626 1.14255 0.12995 0.07437 0.34393 1.16012 0.82995 0.89531 0.95202 1.02206 0.83143 0.94426 0.35533 0.18113 0.29761 1.16010 0.82998 0.89640 0.92245 0.93316 1.00428 0.87473 0.29938 0.25156 0.25904 1.17448 0.81409 0.73848 0.44657 0.87546 0.83920 0.79828 0.04948 -0.00469 0.00244 1.17430 0.81421 0.73012 0.64472 0.89213 0.88356 0.86595 0.18192 0.12718 0.09852 1.17447 0.81395 0.74277 0.57027 0.87456 0.89038 0.77187 0.06645 0.14106 0.06604 1.17428 0.81419 0.73247 0.64026 0.87091 0.86934 0.90942 0.12832 0.09881 0.14346 1.17429 0.81421 0.73497 0.61715 0.82632 0.92040 0.90065 0.11444 0.12527 0.11885 1.17428 0.81428 0.72573 0.69058 0.90654 0.87803 0.91529 0.21225 0.15906 0.21548 1.17426 0.81425 0.72589 0.69160 0.87639 0.92681 0.90103 0.13983 0.24073 0.19256 1.17427 0.81424 0.72537 0.70353 0.89284 0.91043 0.90025 0.18303 0.21618 0.20450 1.17441 0.81415 0.74538 0.60587 0.80197 0.90034 0.88554 0.09324 0.16113 0.12292 1.17440 0.81416 0.74419 0.61538 0.83691 0.84330 0.90860 0.11442 0.11981 0.14093 1.17443 0.81407 0.75098 0.61977 0.78791 0.84141 0.95437 0.08292 0.08621 0.15643 1.17436 0.81412 0.77278 0.25826 0.86675 0.85917 0.84215 0.14825 0.00230 0.08938 1.17439 0.81407 0.78309 0.22287 0.84818 0.87006 0.81805 0.10235 0.06947 0.09558 0.50720 0.24729 0.51328 0.25362 0.51498 0.25506 0.51446 0.29907 0.50625 0.20844 0.51070 0.27747 0.50669 0.23235 0.51031 0.26295 0.51088 0.28300 0.51000 0.27781 0.51257 0.26343 0.51339 0.28004 0.50936 0.25848 0.51027 0.28147 0.50918 0.25642 0.51042 0.27787 0.51112 0.28758 0.51195 0.29126 0.51496 0.26360 0.51513 0.26352 0.51214 0.29358 0.50363 0.22979 0.51242 0.26106 0.48889 0.16856 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 S O O O N N N N 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 H H H H 0.478065 -0.245766 -0.286749 -0.442251 -0.354003 -0.138154 -0.469230 -0.431067 0.266204 -0.412607 -0.111825 -0.381474 -0.346544 -0.691525 -0.683350 -0.724633 -0.304946 -0.312109 -0.268493 0.172478 0.201889 0.245515 0.233106 0.229960 0.186470 0.285315 0.211828 0.260963 0.226743 0.206127 0.212188 0.223995 0.206574 0.232157 0.208258 0.234400 0.211709 0.201292 0.196784 0.221435 0.221352 0.194278 0.266579 0.226516 0.342543 0.00000 -1.11868183e+00 -1.07265108e-01 -5.66653172e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8434 -0.2726 -1.4403 3.1990 -124.7913 -143.8934 -134.9984 1.0955 -3.2737 11.6056 9.7697 -9.3323 -0.4374 1.0955 -3.2737 11.6056 -9.2295 -27.8042 -58.2302 -29.2268 -0.1400 -18.4403 5.9986 -14.5736 -20.8478 1.5888 -6221.8238 -2784.0813 -1753.6513 -97.5593 51.6342 -337.9508 302.4857 -60.9231 328.2724 -1633.4594 -1433.5413 -671.4594 170.0253 81.1285 -58.4801 0 -1351.1368852 6.55E-9 9.01E-6 7.2635472,-6.9383668,-0.3251804,0.8145116,-2.4339403,8.6284629 C01 [X(C13H24N4O3S1)] -1.1186818 -0.1072651 -0.5666532 @ -0.000001798 0.000003879 0.000007456 0.000004011 0.000021144 0.000003516 0.000007324 0.000026087 0.000022496 0.000016739 0.000010777 -0.000002824 -0.000000506 -0.000012273 -0.000014816 -0.000000725 -0.000010610 -0.000006122 -0.000007938 0.000025518 -0.000006510 -0.000006649 -0.000003091 0.000014321 0.000007966 -0.000002663 0.000006930 0.000002989 -0.000003037 0.000016118 -0.000021162 -0.000020471 -0.000006092 -0.000005132 -0.000001556 0.000006367 -0.000011282 -0.000003583 -0.000000074 -0.000006217 -0.000005446 -0.000010061 -0.000008945 0.000007970 -0.000009382 -0.000002123 0.000013052 -0.000014072 -0.000022137 -0.000001687 -0.000007850 0.000008170 -0.000002818 -0.000002749 -0.000008196 -0.000024724 -0.000000058 0.000015167 -0.000022453 0.000026979 0.000015078 0.000001139 -0.000015643 -0.000001644 -0.000000535 0.000006671 0.000000641 -0.000007703 -0.000006427 0.000004220 0.000006796 -0.000004239 0.000004185 0.000000029 0.000005505 -0.000002374 0.000003442 -0.000003180 0.000008015 -0.000001716 -0.000000810 0.000005607 0.000003106 0.000004672 -0.000001061 0.000004368 0.000000397 -0.000002053 0.000002720 -0.000005506 0.000000472 0.000003117 -0.000004044 0.000002902 0.000004803 -0.000005284 0.000000569 -0.000003022 0.000001296 0.000005079 0.000006501 0.000003549 0.000001575 0.000007660 0.000000689 -0.000000752 0.000002587 0.000001553 0.000002356 0.000003920 0.000000046 -0.000005749 0.000005176 0.000001138 0.000001978 -0.000013299 -0.000005170 0.000007692 -0.000004789 -0.000009534 0.000000288 -0.000000220 -0.000002447 0.000000642 -0.000006611 -0.000003475 -0.000004614 0.000003682 0.000002589 0.000001475 0.000000111 0.000010894 -0.000004082 -0.000015278 0.000003186 292.2290999999998 AuxInfo=1/0/N:14,15,16,12,13,17,18,10,19,11,20,21,9,5,7,8,6,4,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:11.3,12.3,15.2,16.2/rA:45SOOONNN2N2CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s5;s5;s4s10;s6;s6;s9;s9;s9;s2s12;s2s13;s3s11;s6s7;s3s8s20;s5;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000005478 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C13H24N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2290999999998 0 1 AuxInfo=1/0/N:14,15,16,12,13,17,18,10,19,11,20,21,9,5,7,8,6,4,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:11.3,12.3,15.2,16.2/rA:45SOOONNN2N2CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s5;s5;s4s10;s6;s6;s9;s9;s9;s2s12;s2s13;s3s11;s6s7;s3s8s20;s5;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16494.inp" -scrdir="/scratch/" chk=000005478-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 000005478 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 32 16 16 16 14 14 14 14 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 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 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 (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| 0.000235 0.000072 0.084232 0.025511 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.790446e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1951.7444073912 266 612 266 85 85 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 45 45 45 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 0 292.2290999999998 AuxInfo=1/0/N:14,15,16,12,13,17,18,10,19,11,20,21,9,5,7,8,6,4,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:11.3,12.3,15.2,16.2/rA:45SOOONNN2N2CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s5;s5;s4s10;s6;s6;s9;s9;s9;s2s12;s2s13;s3s11;s6s7;s3s8s20;s5;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.743332 0.000000 3.877295 5.281294 0.000000 6.638864 6.389251 2.876481 0.000000 6.542574 7.818332 3.678494 3.718186 0.000000 3.909091 2.888393 3.003077 5.186133 6.104298 0.000000 1.807771 5.062251 3.660330 6.429728 6.697727 2.379832 0.000000 1.799343 6.560502 2.374096 4.994616 4.962325 3.717037 2.651533 0.000000 6.834461 7.875054 4.429716 4.941082 1.500947 6.293955 6.856877 5.509183 0.000000 6.512506 6.806204 2.992273 2.402376 1.477756 5.374919 6.395317 4.879558 2.563599 0.000000 5.999747 6.938939 2.437811 1.471315 2.477892 5.248907 6.073204 4.247414 3.825857 1.543846 0.000000 5.065626 2.489873 2.931977 4.470015 5.429341 1.485690 3.726029 4.451898 5.578803 4.526433 4.678276 0.000000 4.552992 2.491307 4.479740 6.592633 7.476359 1.484068 2.763998 4.857748 7.510007 6.779453 6.724899 2.486127 0.000000 8.111933 7.974398 5.388220 5.391036 2.541877 6.930039 7.880711 6.815331 1.558154 3.082498 4.591865 5.940305 8.052095 0.000000 5.744153 6.891237 3.872630 5.216398 2.491307 5.168918 5.601878 4.689845 1.549648 3.129084 4.189715 4.624963 6.260324 2.544920 0.000000 7.385602 9.297467 5.548788 6.149113 2.438211 7.516458 7.702208 6.147025 1.548400 3.836207 4.869095 6.966844 8.705378 2.538904 2.524144 0.000000 6.308363 1.472302 4.106956 4.930296 6.563305 2.469800 4.845865 5.755962 6.784920 5.449268 5.535623 1.537877 2.885342 6.912192 5.977617 8.251193 0.000000 5.923822 1.472444 5.291181 6.859630 8.283103 2.473150 4.181958 6.069941 8.392483 7.370395 7.296811 2.888229 1.537491 8.733851 7.273455 9.714960 2.400973 0.000000 4.528758 6.695657 1.488588 2.509929 3.026759 4.485568 4.814488 2.750032 4.156595 2.559428 1.529665 4.343746 5.956073 5.262051 4.062774 5.050098 5.432524 6.754105 0.000000 2.564100 4.275922 2.491549 5.174026 5.705571 1.388874 1.355684 2.411916 5.968178 5.216332 4.924114 2.532902 2.458390 6.888776 4.826528 6.997230 3.752968 3.709506 3.826958 0.000000 2.528808 5.314546 1.379027 4.216363 4.607397 2.559850 2.385356 1.335013 5.123633 4.210787 3.713758 3.139784 3.877714 6.222375 4.239510 6.064869 4.438460 4.975082 2.434222 1.487648 0.000000 7.343025 8.754694 4.506825 4.079501 1.029935 7.078193 7.626934 5.710134 2.092426 2.086981 2.862489 6.390761 8.472077 2.877038 3.375813 2.518594 7.456593 9.246744 3.609034 6.650769 5.470443 0.000000 7.571809 7.146307 3.908428 2.499075 2.185447 6.105176 7.358469 5.936252 3.117723 1.111620 2.156189 5.076984 7.465771 3.127304 3.921093 4.361484 5.754805 7.879018 3.488328 6.120998 5.199009 2.418249 0.000000 6.090250 5.803417 2.590812 2.684201 2.119400 4.482172 5.710954 4.619686 2.666714 1.102378 2.155403 3.528686 5.826684 3.073359 2.714831 4.134801 4.501560 6.406310 2.750749 4.489051 3.732591 2.972758 1.780610 0.000000 6.612213 8.042089 3.380861 2.130609 2.670778 6.296310 6.919729 4.815288 4.161663 2.177201 1.114798 5.787912 7.778627 4.967028 4.801289 4.927507 6.631241 8.374436 2.124929 5.857258 4.534800 2.653260 2.556598 3.073294 0.000000 5.041073 3.432642 2.095137 3.405068 4.515700 2.127611 4.034415 4.053273 4.873688 3.510602 3.589499 1.099666 3.426434 5.303890 4.140633 6.285700 2.171710 3.860962 3.385206 2.698878 2.737094 5.435187 4.078313 2.587639 4.701740 0.000000 5.419621 2.770316 3.525315 5.102218 5.368351 2.133093 4.069158 4.901165 5.216606 4.650042 5.126985 1.112556 2.797930 5.449319 4.135495 6.583765 2.173356 3.327485 4.859456 3.036695 3.673277 6.362653 5.188276 3.566068 6.223493 1.801637 0.000000 4.099614 3.445145 4.872648 7.168829 8.068837 2.112375 2.349572 4.757008 8.157339 7.448524 7.237894 3.419039 1.102648 8.844975 6.873452 9.251391 3.857808 2.188179 6.284284 2.555973 4.016186 9.050329 8.212536 6.567371 8.234590 4.224538 3.798847 0.000000 4.887018 2.801160 4.967544 7.158131 7.555907 2.134605 3.122632 5.282450 7.366967 6.995519 7.160772 2.816794 1.111121 7.836427 6.011580 8.511976 3.354870 2.183822 6.428873 2.959740 4.353156 8.578269 7.687177 5.982820 8.223548 3.819651 2.673037 1.786233 0.000000 8.948279 8.860657 6.070648 5.629428 2.815957 7.857728 8.817478 7.543812 2.207636 3.405953 4.850449 6.834765 9.034855 1.106656 3.514130 2.771185 7.726293 9.663526 5.724159 7.794194 7.009317 2.748657 3.186284 3.693405 5.011461 6.110876 6.425710 9.826129 8.874790 0.000000 8.514443 8.265037 6.126704 6.403791 3.498787 7.330248 8.219142 7.386651 2.211086 4.108556 5.608351 6.367960 8.315833 1.106053 2.781888 2.816219 7.351785 9.033964 6.139787 7.324105 6.809282 3.855686 4.198292 3.937998 6.024244 5.888850 5.707281 9.120380 7.954790 1.790959 0.000000 8.056474 7.118988 5.039897 4.853570 2.817329 6.366514 7.617767 6.756969 2.211081 2.788968 4.325433 5.224436 7.461853 1.105607 2.822225 3.511023 6.037169 7.989151 5.104617 6.520187 5.972853 3.301435 2.670324 2.547218 4.871302 4.607922 4.757977 8.330549 7.290432 1.790660 1.785899 0.000000 5.604328 5.828646 3.365822 4.719139 2.822031 4.319721 5.148779 4.569638 2.215709 2.901861 3.954368 3.607256 5.402851 2.796109 1.105615 3.506665 4.906862 6.299351 3.884373 4.218543 3.825637 3.806766 3.640953 2.136007 4.770638 3.174212 3.087326 6.120409 5.183961 3.829963 3.106142 2.621929 0.000000 4.837788 7.077517 3.493738 5.264930 2.697361 4.957474 4.957445 3.810562 2.191353 3.416401 4.108358 4.718498 6.083512 3.509508 1.104187 2.777566 6.183359 7.243593 3.610189 4.332963 3.610143 3.564207 4.389653 3.108117 4.664135 4.228193 4.384649 6.538031 5.910369 4.366620 3.808894 3.823230 1.790173 0.000000 6.271910 7.281550 4.852896 6.277997 3.450906 5.721912 6.064254 5.460912 2.191247 4.158616 5.288322 5.207201 6.627797 2.801534 1.105036 2.750712 6.535205 7.674793 5.139319 5.436793 5.055964 4.224262 4.844665 3.694944 5.882360 4.906724 4.522351 7.245760 6.199201 3.803257 2.583396 3.200963 1.781935 1.795538 0.000000 6.725965 9.468260 5.324874 6.226428 2.667286 7.403379 7.271853 5.531190 2.192140 4.102609 4.832487 7.060723 8.607968 3.506433 2.761502 1.104311 8.435140 9.724457 4.726510 6.695201 5.672872 2.778225 4.814149 4.432235 4.824074 6.376881 6.770097 9.033308 8.465710 3.792453 3.826226 4.368357 3.795517 2.555964 3.087221 0.000000 7.838626 9.606567 6.292885 7.076512 3.417309 7.931190 8.077567 6.784755 2.196938 4.716548 5.848634 7.384332 8.998748 2.783199 2.779821 1.104343 8.677634 10.040228 5.968020 7.459844 6.688584 3.572918 5.202025 4.842175 5.990119 6.830673 6.851415 9.559660 8.671642 3.105932 2.606677 3.812619 3.793455 3.150586 2.546271 1.794456 0.000000 8.273061 10.069843 6.194710 6.341166 2.704892 8.371703 8.643497 6.920354 2.203753 4.088375 5.090717 7.740909 9.617035 2.793891 3.501731 1.107948 8.943681 10.556043 5.502898 7.876663 6.850231 2.346153 4.397440 4.608760 4.943270 6.974162 7.415108 10.185494 9.476160 2.566930 3.182785 3.802679 4.379768 3.794277 3.778359 1.793083 1.786381 0.000000 6.345771 2.122892 4.063348 4.606539 6.830073 2.765335 5.000073 5.723582 7.273845 5.610405 5.408295 2.180091 3.285843 7.492430 6.578477 8.729107 1.111425 2.665470 5.297170 3.901223 4.450397 7.661881 5.890244 4.801992 6.451268 2.478662 3.094223 4.055210 4.023522 8.226550 8.051924 6.624805 5.554398 6.683566 7.257654 8.845040 9.265469 9.361843 0.000000 7.200441 2.063496 4.602494 4.921685 6.488621 3.429299 5.800615 6.496041 6.651420 5.316034 5.609983 2.183879 3.873374 6.535692 6.001743 8.171238 1.102138 3.330814 5.789699 4.646888 5.161172 7.329761 5.426953 4.376817 6.684664 2.555747 2.474485 4.897780 4.157163 7.287992 6.959775 5.564109 4.904224 6.391031 6.524308 8.494170 8.571615 8.788167 1.808327 0.000000 6.613897 2.063978 6.343241 7.950412 9.263549 3.430944 4.831349 6.966158 9.273214 8.392824 8.377871 3.872612 2.183970 9.565558 8.086015 10.571610 3.331072 1.102303 7.816708 4.583879 5.938692 10.243187 8.891758 7.398280 9.460334 4.897206 4.120184 2.582903 2.477257 10.525623 9.777704 8.822259 7.123245 8.073194 8.380994 10.592239 10.820814 11.447086 3.652869 4.115124 0.000000 5.965065 2.121858 5.284722 6.667932 8.530420 2.776313 4.355445 6.053766 8.824414 7.526723 7.236252 3.298019 2.180014 9.233724 7.801720 10.154750 2.668010 1.111716 6.675761 3.867334 5.003710 9.448970 8.017194 6.655671 8.268664 4.070844 4.009691 2.489276 3.100034 10.104004 9.643772 8.476539 6.843079 7.699428 8.322784 10.110850 10.581253 10.945818 2.447321 3.652086 1.808120 0.000000 4.360264 7.331269 2.127770 3.444992 2.640814 4.948235 4.908966 2.613098 3.638447 2.756940 2.163354 4.887283 6.372439 4.963849 3.550161 4.272793 6.145448 7.346816 1.104353 4.105233 2.672249 3.206498 3.796172 3.023266 2.473825 4.011100 5.211880 6.654614 6.705423 5.434733 5.767259 5.032522 3.663352 2.915616 4.580058 3.789869 5.181527 4.781420 6.148464 6.498501 8.365044 7.377682 0.000000 4.501495 7.154496 2.112783 2.849687 4.010220 4.887018 4.985957 2.777054 5.209766 3.536622 2.209656 4.959710 6.309810 6.336013 5.124641 5.986779 5.924373 7.062858 1.107661 4.134281 2.741621 4.445513 4.346143 3.792486 2.478240 4.060525 5.627229 6.491067 6.918223 6.737056 7.231487 6.178969 4.958921 4.572869 6.184093 5.554871 6.933369 6.378730 5.602279 6.382895 8.128249 6.822839 1.805188 0.000000 6.500635 6.574529 3.022149 0.990459 4.477379 5.276590 6.374569 4.897071 5.754455 3.277949 2.030390 4.779967 6.656681 6.323851 5.937930 6.887991 5.159970 6.887875 2.621395 5.189593 4.218967 4.808637 3.463460 3.535105 2.477679 3.778474 5.563261 7.115618 7.346607 6.570072 7.330428 5.816909 5.450725 5.843316 7.015943 6.843938 7.843298 7.092908 4.644196 5.299413 7.985754 6.545636 3.661259 2.559410 0.000000 C13H24N4O3S 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 0 292.2290999999998 AuxInfo=1/0/N:14,15,16,12,13,17,18,10,19,11,20,21,9,5,7,8,6,4,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:11.3,12.3,15.2,16.2/rA:45SOOONNN2N2CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s5;s5;s4s10;s6;s6;s9;s9;s9;s2s12;s2s13;s3s11;s6s7;s3s8s20;s5;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3213065 0.1685685 0.1437274 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= 15931 NPrTT= 79118 LenC2= 13895 LenP2D= 42717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.82D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 254 254 257 257 257 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1350.72684463502 -1350.32715647191 0.399688163106 -1350.82734032115 -0.500183849233 -1348.43511616521 2.392224155931 -1351.00598197430 -2.570865809082 -1351.09029497250 -0.084312998209 -1351.13148026434 -0.041185291836 -1351.13590033805 -0.004420073710 -1351.13636669532 -0.000466357265 -1351.13672223025 -0.000355534935 -1351.13673696648 -0.000014736228 -1351.13694581409 -0.000208847614 -1351.13694589925 -0.000000085158 -1351.13694609639 -0.000000197137 -1351.13694631903 -0.000000222645 -1351.13694647072 -0.000000151690 -1351.13694647671 -0.000000005985 -1351.13694647763 -0.000000000926 -1351.13694647775 -0.000000000114 -1351.13694647780 -0.000000000049 -1351.13694648 20 1.345527010430e+03 -7.073645341769e+03 2.425236977470e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640285340. IVT= 235076 IEndB= 235076 NGot= 4160749568 MDV= 3529981177 LenX= 3529981177 LenY= 3529909980 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= 35511 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 4160748848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063459. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 4.83D+02 1.44D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 3.21D+02 3.54D+00. 135 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.28D+00 1.88D-01. 135 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.64D-03 8.67D-03. 77 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 5.32D-07 4.67D-05. 6 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 2.53D-11 5.20D-07. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 3.41D-15 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 625 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.680 0.990 219.362 -14.346 -5.213 162.795 322.627 11.120 447.501 -49.676 -23.124 271.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3429.900S 2017-04-14T04:04:51.000+02:00 -88.14056 -18.81742 -18.76871 -18.76384 -14.03658 -14.02942 -14.01832 -13.98319 -10.00907 -9.98913 -9.96406 -9.96047 -9.94565 -9.94543 -9.94304 -9.93369 -9.93211 -9.92243 -9.88559 -9.88384 -9.88158 -7.73917 -5.76355 -5.75785 -5.74788 -1.00265 -0.93952 -0.93674 -0.91020 -0.86734 -0.82793 -0.79399 -0.72833 -0.70987 -0.70286 -0.67928 -0.63691 -0.62986 -0.61869 -0.61744 -0.60180 -0.56794 -0.54752 -0.52468 -0.51020 -0.49896 -0.48936 -0.46331 -0.44752 -0.43636 -0.43407 -0.42849 -0.42484 -0.41872 -0.40801 -0.40312 -0.40089 -0.39393 -0.38792 -0.37941 -0.37296 -0.36304 -0.35307 -0.34694 -0.34341 -0.33428 -0.33232 -0.32704 -0.32333 -0.31982 -0.31390 -0.30846 -0.29849 -0.29365 -0.28728 -0.28621 -0.27837 -0.27339 -0.26311 -0.23763 -0.23070 -0.22570 -0.20921 -0.17911 -0.17434 -0.07293 -0.04897 -0.01366 0.02383 0.02811 0.04479 0.05024 0.06066 0.07197 0.08182 0.09293 0.09857 0.10695 0.10974 0.11264 0.11591 0.11909 0.12078 0.12472 0.13180 0.13844 0.14389 0.14754 0.15282 0.15494 0.15896 0.16625 0.16984 0.17134 0.17534 0.17846 0.18387 0.18806 0.19037 0.19225 0.19682 0.20306 0.20587 0.21312 0.21453 0.21531 0.21818 0.22490 0.23125 0.24587 0.24948 0.26031 0.26734 0.27352 0.27932 0.28347 0.28844 0.29663 0.30816 0.30987 0.32149 0.32553 0.33532 0.34166 0.34605 0.35226 0.35786 0.36041 0.36798 0.37202 0.37568 0.38009 0.38315 0.38858 0.39533 0.40145 0.41177 0.41319 0.42992 0.43752 0.44281 0.45930 0.46438 0.47153 0.47238 0.48318 0.48578 0.49364 0.50223 0.51319 0.51890 0.52369 0.53946 0.55461 0.57228 0.57561 0.58306 0.61535 0.62829 0.63618 0.65684 0.67716 0.71076 0.71680 0.71852 0.72293 0.74377 0.78357 0.79074 0.81236 0.83584 0.84765 0.86979 0.87383 0.88678 0.89381 0.89942 0.91419 0.93001 0.94011 0.95144 0.95601 0.97264 0.98034 0.99952 1.00206 1.01097 1.01928 1.04536 1.05779 1.06244 1.06855 1.08744 1.09181 1.09781 1.10751 1.11477 1.12427 1.13203 1.14530 1.14995 1.16453 1.17954 1.18459 1.21748 1.23052 1.25758 1.27522 1.28289 1.29804 1.32374 1.32968 1.35625 1.39123 1.42792 1.49121 1.50563 1.53606 1.69463 1.72685 1.79034 5.05749 5.10796 5.13485 7.25887 22.33909 22.47050 22.47969 22.51209 22.54027 22.59675 22.59826 22.62671 22.63201 22.63934 22.64690 22.65084 22.66579 31.47490 31.48888 31.52382 31.55012 41.50658 41.51729 41.53716 191.47776 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 S O O O N N N N 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 H H H H 0.478101 -0.245777 -0.286662 -0.442265 -0.353877 -0.138157 -0.469137 -0.431037 0.266290 -0.412808 -0.111831 -0.381272 -0.346620 -0.691584 -0.683608 -0.724607 -0.304972 -0.312043 -0.268444 0.172400 0.201620 0.245518 0.233118 0.230039 0.186525 0.285269 0.211779 0.260995 0.226757 0.206154 0.212171 0.223975 0.206628 0.232224 0.208288 0.234404 0.211702 0.201289 0.196784 0.221436 0.221334 0.194274 0.266603 0.226496 0.342529 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 S O O O N N N N C C C C C C C C C C C C C 0.478101 -0.245777 -0.286662 -0.099736 -0.108359 -0.138157 -0.469137 -0.431037 0.266290 0.050350 0.074695 0.115777 0.141131 -0.049284 -0.036467 -0.077212 0.113249 0.103564 0.224655 0.172400 0.201620 0.00000 -1.11394065e+00 -2.82360947e-01 5.12005180e-01 2.07679694e+02 9.89640208e-01 2.19362099e+02 -1.43463473e+01 -5.21267773e+00 1.62794679e+02 -3.3170 -0.0011 -0.0005 0.0010 5.7046 8.9562 12.6652 15.0425 23.8393 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8517 14.0973 23.3286 35.5841 54.1293 59.9431 74.9709 103.1751 132.2367 151.3679 167.1697 172.4922 188.1057 224.8171 234.9919 241.9648 249.4779 255.0170 259.7452 264.3734 286.9857 300.8580 308.6553 320.5008 337.3594 370.6307 385.1824 393.5891 436.5551 458.5407 471.7549 478.8781 484.3322 494.0240 520.7893 530.2219 610.5482 636.1874 655.1138 678.9327 696.8680 714.0081 738.2137 790.4678 805.5025 833.3226 836.8333 876.7267 889.5519 903.1214 906.3115 921.6079 925.9353 943.7106 948.4716 1008.9142 1019.5311 1020.9322 1026.9918 1042.1260 1054.7099 1073.6507 1079.8501 1089.7406 1104.9617 1113.1739 1169.3917 1172.7419 1195.3416 1198.7890 1208.6754 1212.4170 1237.5542 1252.3702 1260.1565 1269.8641 1273.2607 1291.0737 1313.2192 1315.1406 1336.1687 1346.2304 1350.2239 1361.5621 1365.7664 1371.7347 1373.2482 1375.3293 1392.0038 1398.0569 1444.8874 1445.9548 1447.4115 1452.1828 1454.5140 1458.0660 1461.7226 1464.3865 1465.4499 1474.2017 1475.5758 1486.1349 1487.7485 1495.2076 1516.0634 2929.0488 2936.0094 2944.4977 2949.4992 2959.4385 2962.8310 2968.2541 2973.2440 2982.3065 2996.0131 3062.9299 3066.7620 3069.9986 3074.1268 3074.6608 3076.4954 3081.6109 3085.0040 3087.8205 3089.0606 3094.6318 3102.0795 3425.6936 3567.4473 4.2788 4.4664 3.4997 3.3302 5.3133 4.8239 3.9841 3.5179 4.3486 5.1972 2.4030 1.5300 4.2184 1.7960 1.9833 1.2180 1.4763 1.4748 2.7948 1.5825 6.2890 3.4161 4.6256 4.8608 2.3698 2.3760 1.9296 2.2818 2.2276 2.8288 2.6182 5.9755 8.7215 3.5242 4.6278 5.5726 2.9548 2.8161 1.9601 6.5588 7.2349 11.8406 3.3170 5.2107 4.1697 3.5224 1.6796 2.2535 2.4765 1.9927 2.6229 1.7403 2.3726 1.2280 3.6747 1.6401 1.4147 2.3164 1.8073 2.5141 1.9887 1.7356 4.2154 2.5354 2.1995 2.9743 3.4601 1.3874 1.2205 1.1470 2.1040 2.4818 2.6200 1.4459 1.2374 2.0736 1.4350 1.7092 1.5165 1.8639 1.2703 1.3288 1.4066 1.6742 1.5351 1.2290 1.2800 1.2489 1.6257 1.2289 1.3618 1.1962 1.2097 1.1000 1.0760 1.0918 1.0499 1.1563 1.0585 1.7890 1.0804 1.1017 1.0865 1.0673 6.2388 1.0821 1.0703 1.0704 1.0697 1.0669 1.0663 1.0354 1.0368 1.0361 1.0610 1.0986 1.0993 1.0984 1.1008 1.1001 1.0930 1.0902 1.0962 1.1005 1.0977 1.0997 1.0921 1.0740 1.0662 0.0004 0.0005 0.0011 0.0025 0.0092 0.0102 0.0132 0.0221 0.0448 0.0702 0.0396 0.0268 0.0879 0.0535 0.0645 0.0420 0.0541 0.0565 0.1111 0.0652 0.3052 0.1822 0.2596 0.2942 0.1589 0.1923 0.1687 0.2083 0.2501 0.3504 0.3433 0.8074 1.2054 0.5068 0.7395 0.9230 0.6490 0.6715 0.4956 1.7813 2.0701 3.5566 1.0650 1.9183 1.5940 1.4412 0.6930 1.0206 1.1546 0.9576 1.2694 0.8709 1.1985 0.6444 1.9477 0.9836 0.8664 1.4225 1.1231 1.6087 1.3034 1.1788 2.8961 1.7739 1.5822 2.1715 2.7878 1.1242 1.0275 0.9712 1.8109 2.1494 2.3642 1.3362 1.1578 1.9701 1.3706 1.6786 1.5409 1.8995 1.3362 1.4189 1.5109 1.8287 1.6871 1.3625 1.4222 1.3918 1.8560 1.4152 1.6751 1.4735 1.4932 1.3667 1.3412 1.3676 1.3217 1.4609 1.3393 2.2907 1.3860 1.4337 1.4170 1.4058 8.4486 5.4697 5.4359 5.4680 5.4827 5.5054 5.5152 5.3747 5.4003 5.4292 5.6110 6.0723 6.0914 6.0991 6.1290 6.1274 6.0953 6.1000 6.1467 6.1820 6.1714 6.2049 6.1916 7.4262 7.9947 0.0862 0.1420 0.1567 0.2808 0.8097 0.7730 0.0678 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