Gaussian 09 GINC-KIMIK2077 CBGUSER 000141368 EM64L-G09RevD.01 14-Jul-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 282.18949999999984 0 1 AuxInfo=1/0/N:21,22,16,17,20,18,19,14,15,12,13,7,11,10,8,9,5,6,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(15,16)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:39O1O1O1NNNCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1s4s5;s2s4s6;s3s5s6;s7;s5;s6;s11;s11;s12;s13;s14;s15;s18s19;s16;s17;s7;s7;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3702.inp" -scrdir="/scratch/" chk=000141368.chk nprocshared=4 mem=3GB #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 000141368 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 8 9 10 7 8 9 8 10 12 9 10 13 11 23 24 14 15 16 25 26 17 27 28 18 29 19 30 21 31 22 32 20 33 20 34 35 36 37 38 39 1.2352 1.2351 1.235 1.4605 1.4072 1.4097 1.4099 1.4073 1.4607 1.4073 1.4099 1.4605 1.5014 1.0971 1.0973 1.39 1.39 1.4925 1.0957 1.0959 1.4925 1.0954 1.0959 1.3948 1.0857 1.3949 1.0857 1.3379 1.0873 1.3379 1.0872 1.3947 1.086 1.395 1.086 1.0861 1.0844 1.0844 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 8 10 9 9 10 4 4 4 11 11 23 1 1 4 2 2 4 3 3 5 7 7 14 5 5 5 16 16 25 6 6 6 17 17 27 11 11 18 11 11 19 12 12 21 13 13 22 14 14 20 15 15 20 18 18 19 16 16 36 17 17 38 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 9 10 12 12 10 13 13 11 23 24 23 24 24 4 5 5 4 6 6 5 6 6 14 15 15 16 25 26 25 26 26 17 27 28 27 28 28 18 29 29 19 30 30 21 31 31 22 32 32 20 33 33 20 34 34 19 35 35 36 37 37 38 39 39 117.2796 117.2805 125.4399 125.471 116.2924 118.2357 125.4515 117.2748 117.2737 111.9709 109.9434 109.8264 109.7866 109.7422 105.361 123.1216 122.3399 114.5375 122.3726 123.0947 114.5315 123.1432 122.3409 114.5149 119.6424 119.6549 120.7027 109.0699 109.7957 110.1721 108.9625 111.7549 107.0506 109.0673 110.1456 109.8823 109.099 111.581 107.0446 119.6536 121.3171 119.0269 119.6435 121.3209 119.0334 123.8657 117.7832 118.3413 123.8681 117.7879 118.3336 119.9962 120.0118 119.9919 119.9978 120.0079 119.9941 120.0062 120.0019 119.9919 120.4242 121.5533 118.0224 120.4224 121.5631 118.0144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 7 7 9 9 7 7 8 8 10 10 12 12 8 8 12 12 8 8 8 10 10 10 10 10 13 13 9 9 13 13 9 9 9 10 10 10 4 4 23 23 24 24 7 7 15 15 7 7 14 14 5 5 25 25 26 26 6 6 27 27 28 28 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 32 14 14 33 33 15 15 34 34 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 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 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 11 23 24 11 23 24 1 5 1 5 2 6 2 6 1 4 1 4 3 6 3 6 16 25 26 16 25 26 2 4 2 4 3 5 3 5 17 27 28 17 27 28 14 15 14 15 14 15 18 29 18 29 19 30 19 30 21 31 21 31 21 31 22 32 22 32 22 32 20 33 20 33 20 34 20 34 36 37 36 37 38 39 38 39 19 35 19 35 18 35 18 35 -90.0106 147.6657 32.174 90.0012 -32.3225 -147.8142 -1.8867 178.4868 178.1004 -1.5261 2.9635 -177.4128 -177.0236 2.6 -179.3214 0.3083 0.3376 179.9674 179.3064 -0.3473 -0.3467 179.9997 90.0053 -150.6647 -33.0045 -90.3098 29.0201 146.6803 176.9739 -2.6466 -3.0346 177.3448 -178.0426 1.6142 1.966 -178.3773 -89.9942 29.7121 147.4014 89.998 -150.2957 -32.6064 90.0007 -90.0247 -147.5861 32.3885 -32.2319 147.7427 179.9879 0.5539 0.0135 -179.4205 -179.9843 -0.5383 -0.0099 179.436 -121.4329 59.7273 118.721 -60.1188 0.6263 -178.2135 -121.4378 59.7586 118.2103 -60.5933 0.1412 -178.6624 -0.0133 -179.874 179.4337 -0.427 0.0061 179.8698 -179.4526 0.4111 -179.4426 0.6526 -0.6088 179.4864 -179.4246 0.6744 -0.6271 179.4719 0.0096 -179.9345 179.8704 -0.0737 -0.006 179.938 -179.8697 0.0744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 234 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 12313 LenP2D= 39018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.35D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00737 0.00791 0.00864 0.00887 0.00915 0.01218 0.01330 0.01337 0.01503 0.01567 0.01573 0.01588 0.01623 0.01728 0.01746 0.02156 0.02157 0.02158 0.02162 0.02170 0.02185 0.02192 0.02216 0.02908 0.02910 0.02916 0.03028 0.04277 0.04699 0.05233 0.05294 0.05664 0.05880 0.06591 0.06648 0.09834 0.09901 0.09965 0.13160 0.13245 0.13341 0.15466 0.15883 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16013 0.16032 0.21325 0.21796 0.22002 0.22013 0.22066 0.22132 0.22406 0.23638 0.24684 0.24827 0.24948 0.24991 0.24994 0.25003 0.25018 0.25050 0.25421 0.27636 0.29930 0.33071 0.33177 0.34002 0.34044 0.34113 0.34142 0.34185 0.34260 0.34570 0.35132 0.35175 0.35272 0.35278 0.35324 0.35336 0.35376 0.35459 0.35472 0.35509 0.35797 0.36781 0.36895 0.40851 0.40879 0.42323 0.42768 0.43669 0.44235 0.44295 0.45405 0.46476 0.46622 0.47195 0.49628 0.57675 0.59886 0.82971 0.88911 0.88972 RFO step: Lambda=-2.24423143D-07. 1 2 3 0.00170971 0.00000148 0.00000000 0.00000081 0.00000013 0.00000013 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 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 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 2.37855 2.38140 2.37829 2.83559 2.67043 2.66601 2.66953 2.66901 2.82943 2.66714 2.66987 2.82901 2.88112 2.08139 2.08125 2.68071 2.68030 2.86678 2.08525 2.07998 2.86711 2.08508 2.08003 2.66987 2.07123 2.66999 2.07093 2.56052 2.07594 2.56064 2.07594 2.67321 2.07070 2.67302 2.07077 2.07104 2.07073 2.07251 2.07076 2.07241 2.05425 2.05228 2.17625 2.17890 2.05639 2.04740 2.17592 2.05041 2.05582 1.97252 1.84974 1.84845 1.93584 1.93607 1.91731 2.13554 2.13747 2.01012 2.13796 2.13066 2.01454 2.13213 2.14062 2.01038 2.10032 2.09990 2.08291 1.95304 1.85805 1.86445 1.92855 1.93730 1.91986 1.95245 1.85878 1.86407 1.93012 1.93595 1.91989 2.09942 2.08210 2.10164 2.09997 2.08044 2.10273 2.15708 2.02063 2.10529 2.15641 2.02125 2.10538 2.09695 2.09196 2.09427 2.09648 2.09219 2.09451 2.09064 2.09626 2.09628 2.11956 2.12172 2.04189 2.11967 2.12127 2.04223 -1.57478 2.58472 0.54830 1.53764 -0.58604 -2.62246 -0.03964 3.11330 3.13339 0.00315 0.02920 -3.12036 3.13938 -0.01017 -3.13721 -0.00698 0.03939 -3.11356 -3.13497 0.01728 -0.02823 3.12403 1.64886 -2.52567 -0.47472 -1.46040 0.64826 2.69920 -3.12745 0.02207 -0.03588 3.11364 3.12698 -0.02533 0.03555 -3.11676 -1.45174 0.65897 2.71013 1.64336 -2.52912 -0.47797 1.56124 -1.59184 -2.64750 0.48259 -0.51170 2.61839 3.13291 -0.01647 0.00270 3.13651 -3.13200 0.02003 -0.00179 -3.13294 -2.03222 1.13031 2.18374 -0.93691 0.04891 -3.07175 -2.01304 1.14716 2.20134 -0.92164 0.06631 -3.05667 -0.00272 -3.13998 -3.13644 0.00948 0.00089 3.13860 3.13191 -0.01357 -3.11898 0.02811 0.00070 -3.13540 -3.12053 0.02684 0.00159 -3.13423 0.00179 -3.13743 3.13905 -0.00017 -0.00088 3.13834 -3.13859 0.00063 0.00008 0.00009 0.00011 -0.00009 -0.00003 0.00008 0.00004 -0.00004 0.00000 -0.00005 0.00004 -0.00001 0.00005 0.00002 -0.00001 0.00003 0.00006 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00001 0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00005 0.00007 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00002 -0.00004 0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00004 -0.00001 0.00006 -0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 0.00007 0.00003 0.00001 0.00001 0.00000 0.00000 0.00006 -0.00001 0.00001 0.00007 0.00005 0.00000 0.00000 0.00005 0.00006 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00001 0.00003 0.00001 0.00003 0.00000 0.00003 0.00000 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00005 0.00000 -0.00005 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00002 -0.00001 -0.00009 0.00000 -0.00007 -0.00001 0.00018 -0.00001 -0.00004 0.00005 -0.00005 0.00000 0.00005 -0.00001 -0.00003 0.00004 0.00004 -0.00001 -0.00003 0.00010 -0.00007 -0.00006 -0.00002 -0.00004 0.00009 0.00010 -0.00008 -0.00005 0.00000 -0.00006 0.00009 0.00001 -0.00008 0.00007 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0.00003 -0.00019 0.00001 0.00003 -0.00048 0.00005 -0.00046 0.00154 0.00156 0.00150 0.00153 0.00154 0.00149 -0.00120 -0.00147 -0.00013 -0.00040 0.00073 0.00124 -0.00033 0.00018 -0.00002 0.00003 0.00001 0.00097 0.00102 0.00100 -0.00060 -0.00055 0.00015 0.00020 0.00006 0.00011 0.00003 -0.00012 -0.00002 -0.00017 -0.00003 -0.00011 0.00002 -0.00006 -0.00041 -0.00031 -0.00054 -0.00043 -0.00042 -0.00031 -0.00137 -0.00129 -0.00141 -0.00134 -0.00134 -0.00126 0.00003 -0.00002 0.00018 0.00013 -0.00002 0.00000 0.00006 0.00008 0.00014 0.00047 0.00003 0.00036 0.00012 0.00054 0.00004 0.00046 -0.00004 -0.00007 0.00001 -0.00002 0.00004 0.00007 0.00001 0.00004 0.00010 0.00011 0.00016 -0.00044 -0.00004 0.00026 0.00014 -0.00009 -0.00006 -0.00010 0.00011 -0.00007 0.00023 0.00007 0.00000 0.00009 0.00018 0.00010 0.00008 0.00006 0.00010 0.00008 0.00009 0.00003 0.00010 0.00002 0.00006 -0.00001 0.00009 0.00002 0.00007 0.00006 0.00005 0.00009 0.00005 0.00004 0.00007 0.00007 0.00007 0.00007 -0.00013 0.00027 -0.00013 -0.00008 0.00012 -0.00004 -0.00006 0.00000 0.00011 0.00001 0.00045 -0.00028 0.00001 -0.00046 0.00031 -0.00015 0.00006 0.00009 -0.00006 -0.00003 0.00009 -0.00001 -0.00010 0.00011 -0.00005 0.00010 -0.00005 0.00040 -0.00005 -0.00020 -0.00017 -0.00008 0.00010 0.00032 -0.00015 -0.00008 -0.00002 -0.00018 0.00011 0.00005 -0.00018 0.00013 0.00000 -0.00016 0.00016 -0.00001 -0.00017 0.00017 -0.00019 0.00003 0.00016 0.00000 -0.00006 0.00007 0.00002 -0.00008 0.00006 0.00000 -0.00002 0.00003 -0.00007 0.00016 -0.00010 -0.00001 0.00008 -0.00007 0.00068 0.00035 -0.00008 0.00138 0.00106 0.00063 0.00044 0.00065 -0.00032 -0.00012 0.00012 0.00008 0.00088 0.00084 0.00011 -0.00009 0.00010 -0.00010 -0.00019 -0.00043 -0.00018 -0.00042 0.00165 0.00165 0.00164 0.00165 0.00164 0.00163 -0.00149 -0.00145 -0.00023 -0.00020 0.00102 0.00126 -0.00024 0.00001 -0.00020 -0.00014 -0.00012 0.00096 0.00102 0.00104 -0.00042 -0.00041 0.00017 0.00018 0.00025 0.00027 0.00000 -0.00018 -0.00001 -0.00020 -0.00002 -0.00006 0.00000 -0.00005 -0.00054 -0.00032 -0.00062 -0.00040 -0.00058 -0.00036 -0.00165 -0.00146 -0.00166 -0.00147 -0.00166 -0.00147 0.00003 0.00001 0.00022 0.00020 -0.00001 0.00000 0.00004 0.00004 0.00034 0.00060 0.00010 0.00036 0.00030 0.00063 0.00009 0.00042 -0.00004 -0.00006 -0.00001 -0.00003 0.00002 0.00004 0.00002 0.00004 2.37865 2.38151 2.37845 2.83515 2.67039 2.66627 2.66967 2.66892 2.82937 2.66704 2.66999 2.82894 2.88135 2.08147 2.08125 2.68080 2.68048 2.86688 2.08534 2.08004 2.86722 2.08516 2.08012 2.66990 2.07133 2.67002 2.07099 2.56051 2.07603 2.56066 2.07602 2.67327 2.07075 2.67311 2.07082 2.07109 2.07080 2.07258 2.07082 2.07248 2.05412 2.05255 2.17613 2.17882 2.05651 2.04736 2.17586 2.05041 2.05594 1.97252 1.85020 1.84817 1.93585 1.93560 1.91763 2.13538 2.13753 2.01021 2.13790 2.13062 2.01463 2.13213 2.14052 2.01049 2.10027 2.10000 2.08285 1.95344 1.85800 1.86424 1.92839 1.93722 1.91995 1.95277 1.85864 1.86398 1.93009 1.93577 1.92000 2.09947 2.08192 2.10176 2.09997 2.08028 2.10289 2.15707 2.02046 2.10546 2.15622 2.02128 2.10553 2.09695 2.09190 2.09433 2.09650 2.09211 2.09457 2.09063 2.09624 2.09631 2.11949 2.12188 2.04180 2.11966 2.12136 2.04216 -1.57410 2.58508 0.54822 1.53903 -0.58497 -2.62183 -0.03920 3.11394 3.13307 0.00302 0.02931 -3.12028 3.14026 -0.00933 -3.13710 -0.00707 0.03950 -3.11366 -3.13517 0.01684 -0.02841 3.12360 1.65051 -2.52402 -0.47309 -1.45875 0.64991 2.70084 -3.12894 0.02061 -0.03611 3.11344 3.12800 -0.02407 0.03531 -3.11675 -1.45194 0.65883 2.71000 1.64432 -2.52810 -0.47693 1.56082 -1.59225 -2.64734 0.48278 -0.51145 2.61866 3.13291 -0.01665 0.00268 3.13631 -3.13202 0.01997 -0.00179 -3.13299 -2.03276 1.13000 2.18312 -0.93732 0.04833 -3.07211 -2.01469 1.14570 2.19969 -0.92310 0.06465 -3.05814 -0.00268 -3.13997 -3.13622 0.00968 0.00089 3.13860 3.13195 -0.01353 -3.11865 0.02870 0.00080 -3.13504 -3.12023 0.02746 0.00169 -3.13380 0.00175 -3.13748 3.13904 -0.00020 -0.00086 3.13838 -3.13856 0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000023 0.006934 0.001710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.057650e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 8 9 10 7 8 9 8 10 12 9 10 13 11 23 24 14 15 16 25 26 17 27 28 18 29 19 30 21 31 22 32 20 33 20 34 35 36 37 38 39 1.2587 1.2602 1.2585 1.5005 1.4131 1.4108 1.4127 1.4124 1.4973 1.4114 1.4128 1.497 1.5246 1.1014 1.1013 1.4186 1.4184 1.517 1.1035 1.1007 1.5172 1.1034 1.1007 1.4128 1.0961 1.4129 1.0959 1.355 1.0985 1.355 1.0985 1.4146 1.0958 1.4145 1.0958 1.0959 1.0958 1.0967 1.0958 1.0967 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 8 8 8 10 9 9 10 4 4 4 11 11 23 1 1 4 2 2 4 3 3 5 7 7 14 5 5 5 16 16 25 6 6 6 17 17 27 11 11 18 11 11 19 12 12 21 13 13 22 14 14 20 15 15 20 18 18 19 16 16 36 17 17 38 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 9 10 12 12 10 13 13 11 23 24 23 24 24 4 5 5 4 6 6 5 6 6 14 15 15 16 25 26 25 26 26 17 27 28 27 28 28 18 29 29 19 30 30 21 31 31 22 32 32 20 33 33 20 34 34 19 35 35 36 37 37 38 39 39 117.6997 117.587 124.6901 124.8418 117.8224 117.3071 124.6713 117.4796 117.79 113.0168 105.9824 105.9086 110.9157 110.9284 109.854 122.3573 122.4681 115.1712 122.4958 122.0777 115.4248 122.1622 122.6486 115.1862 120.3395 120.3156 119.3417 111.901 106.4583 106.8249 110.4979 110.9989 109.9997 111.8673 106.5003 106.8032 110.5876 110.922 110.0014 120.288 119.2956 120.4149 120.3195 119.2005 120.4773 123.5913 115.7736 120.6241 123.5532 115.809 120.6291 120.1465 119.8603 119.9927 120.1195 119.8738 120.0063 119.7846 120.1071 120.1081 121.4418 121.5657 116.9917 121.4479 121.54 117.0114 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 7 7 9 9 7 7 8 8 10 10 12 12 8 8 12 12 8 8 8 10 10 10 10 10 13 13 9 9 13 13 9 9 9 10 10 10 4 4 23 23 24 24 7 7 15 15 7 7 14 14 5 5 25 25 26 26 6 6 27 27 28 28 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 32 14 14 33 33 15 15 34 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 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 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 11 23 24 11 23 24 1 5 1 5 2 6 2 6 1 4 1 4 3 6 3 6 16 25 26 16 25 26 2 4 2 4 3 5 3 5 17 27 28 17 27 28 14 15 14 15 14 15 18 29 18 29 19 30 19 30 21 31 21 31 21 31 22 32 22 32 22 32 20 33 20 33 20 34 20 34 36 37 36 37 38 39 38 39 19 35 19 35 18 35 18 -90.2284 148.0938 31.4153 88.1004 -33.5774 -150.2559 -2.2713 178.3789 179.5302 0.1803 1.673 -178.7833 179.8734 -0.5829 -179.7487 -0.3996 2.2571 -178.3938 -179.6208 0.9899 -1.6172 178.9935 94.4727 -144.7101 -27.1997 -83.6747 37.1426 154.653 -179.1898 1.2644 -2.0557 178.3985 179.1628 -1.4511 2.0369 -178.5771 -83.1783 37.7563 155.2788 94.1575 -144.9079 -27.3854 89.4527 -91.2059 -151.6908 27.6506 -29.3184 150.023 179.5024 -0.9434 0.1547 179.7088 -179.4504 1.1479 -0.1025 -179.5042 -116.4376 64.7621 125.1192 -53.6811 2.8021 -175.9982 -115.3388 65.7275 126.1278 -52.8059 3.7993 -175.1344 -0.1556 -179.9077 -179.7047 0.5432 0.0511 179.8286 179.4451 -0.7774 -178.7046 1.6104 0.0399 -179.6451 -178.7932 1.5375 0.0912 -179.5781 0.1027 -179.7613 179.8545 -0.0095 -0.0505 179.8134 -179.8278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.18949999999984 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3.918937 5.256366 6.152688 2.227108 6.243593 4.820517 6.317758 1.098541 6.772189 5.489669 6.440217 7.337881 2.135343 5.161780 6.200401 6.415877 6.971411 2.547719 3.125137 6.827176 4.321629 5.827651 0.000000 5.041217 6.707117 8.417645 5.433320 6.539437 7.268445 4.729124 5.498879 6.381042 7.388585 3.446899 7.075704 8.419887 2.176785 3.921959 6.777395 8.276996 1.095765 3.440953 2.179801 6.374431 9.100692 5.550274 4.792966 8.162166 6.921200 8.764436 9.248307 2.513306 5.017787 7.230378 7.678096 0.000000 6.779079 4.981537 8.459500 5.450488 7.317926 6.548691 4.728905 6.433060 5.488577 7.423209 3.447151 8.496141 7.053655 3.922591 2.177022 8.473834 6.565258 3.441096 1.095803 2.179888 8.733282 7.515894 4.785409 5.544397 9.350576 8.744394 7.022938 8.124636 5.018610 2.514581 8.514470 5.569652 4.347410 0.000000 6.691907 6.615562 9.164522 6.209854 7.688426 7.663245 5.459240 6.740240 6.702960 8.151672 3.934666 8.529953 8.470364 3.443525 3.443280 8.220473 8.002297 2.181181 2.181102 1.095949 8.082698 8.805381 5.939009 5.939385 9.536607 8.620492 8.681471 9.444066 4.352339 4.352687 8.398744 7.152391 2.512112 2.512273 0.000000 4.734675 7.883896 5.344380 6.078108 4.458474 6.341679 6.938233 4.928024 6.748428 5.257253 6.865812 3.533175 7.409368 6.253891 7.783675 2.141419 7.455512 6.669290 8.121364 7.611284 1.095784 7.557558 7.953681 6.908494 4.190058 3.756547 8.351627 7.477566 5.740215 8.423680 2.486189 7.717610 6.522896 8.983458 8.150919 0.000000 3.460862 7.462017 5.331162 5.332929 3.820273 6.074813 6.057487 4.009273 6.279064 4.991601 6.233255 2.788079 7.369187 5.602326 7.393610 2.143490 7.745797 6.296947 7.932810 7.446849 1.096724 8.122811 7.085988 5.767868 3.599567 2.460282 8.167023 7.470772 4.838427 8.038935 3.118824 7.988553 6.175054 8.915301 8.136106 1.869338 0.000000 7.872239 5.338837 4.714103 6.321646 6.061982 4.451632 7.388192 6.734790 5.246610 4.911796 7.379032 6.914260 3.533147 8.119823 7.016552 6.719349 2.141552 8.491568 7.445275 8.179113 7.761322 1.095798 7.517741 8.315609 6.963697 7.926680 4.195514 3.754942 8.612434 6.673287 5.882754 2.486443 9.236297 7.462872 8.720733 7.897820 8.647484 0.000000 7.436444 5.326180 3.428499 6.051160 5.303323 3.805720 7.347508 6.255166 4.977117 3.981498 7.688802 6.015096 2.787004 8.452108 7.616855 6.046231 2.143238 9.083012 8.312851 9.021392 7.263324 1.096672 7.484485 8.139301 5.800351 7.064508 3.607447 2.458371 8.746139 7.256404 5.219595 3.118680 9.814400 8.516341 9.712423 7.551807 8.131198 1.869502 0.000000 0.3391236 0.2210673 0.1662239 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= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 12239 LenP2D= 38611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.05D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 243 244 245 245 245 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1007.97570739667 -1007.35971152623 0.615995870441 -1008.19629493008 -0.836583403856 -1008.53960105675 -0.343306126667 -1008.54173753409 -0.002136477339 -1008.54302015356 -0.001282619468 -1008.54312826249 -0.000108108937 -1008.54319260462 -0.000064342128 -1008.54319639355 -0.000003788931 -1008.54324127805 -0.000044884496 -1008.54324325496 -0.000001976909 -1008.54324237962 0.000000875336 -1008.54324400594 -0.000001626323 -1008.54324407908 -0.000000073134 -1008.54324408730 -0.000000008225 -1008.54324408751 -0.000000000206 -1008.54324408764 -0.000000000131 -1008.54324408768 -0.000000000039 -1008.54324409 18 1.004916625270e+03 -5.963003430240e+03 2.144044246292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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. -7.74667210e-02 -1.98655600e-02 -1.92638372e-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 8 8 8 7 7 7 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 -0.015664202 -0.024845541 0.006290070 -0.012208480 0.029060907 0.005490229 0.028515885 -0.002900472 -0.010095024 0.008683970 0.000057319 0.003800673 -0.001549145 0.007076957 0.010919743 -0.003490684 -0.005927560 0.010682267 -0.016365330 0.000133807 0.015592116 0.014499787 0.023304283 -0.005584068 0.011125055 -0.028014463 -0.004711316 -0.024948307 0.001730873 0.008843331 0.010815482 -0.000844896 0.013782615 0.011067726 -0.009175401 -0.002794897 0.006159553 0.012303753 0.000190803 -0.005338663 -0.014916377 -0.003702352 -0.003843066 0.015471931 -0.003251716 0.002560603 -0.001834297 -0.005456157 -0.002228196 0.004513620 -0.003595839 -0.004172200 -0.009551171 -0.004990923 -0.003262960 0.010030159 -0.004722021 -0.008481983 0.000801225 -0.010576377 -0.004711483 -0.009132846 -0.004089386 0.006888612 0.002132511 -0.008409980 0.006117127 0.005544423 -0.000468894 0.005429370 -0.006036893 -0.000778565 0.005267465 0.006498369 0.002408927 -0.005289873 -0.000275840 0.001553036 -0.005946980 -0.000347764 0.006668541 0.003021892 -0.004085752 -0.001442991 0.004374976 -0.004265339 0.004147657 0.004699441 0.003641684 0.004474039 0.004072507 0.007813514 -0.002532845 -0.008972316 0.000046936 0.002099341 -0.002610360 -0.005620923 -0.002530609 -0.002160893 0.005972284 -0.002296195 -0.004593938 0.000320560 -0.005146958 -0.002089358 -0.003914523 -0.006814514 -0.003918246 -0.005583442 0.004569424 0.000552786 0.002507679 -0.007649931 0.007994428 -0.001689294 0.000128747 0.029060907 0.008891193 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1008.55749142259 -1008.55751731285 -0.000025890255 -1008.55751670084 0.000000612011 -1008.55751747218 -0.000000771345 -1008.55751751041 -0.000000038226 -1008.55751752243 -0.000000012024 -1008.55751752388 -0.000000001442 -1008.55751752394 -0.000000000063 -1008.55751752395 -0.000000000014 -1008.55751752 9 1.003720246729e+03 -5.908066681025e+03 2.117362269349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.769263 -18.768896 -18.768727 -14.079320 -14.078955 -14.078642 -10.063764 -10.063694 -10.063524 -9.952601 -9.952007 -9.951318 -9.919936 -9.917083 -9.916454 -9.909512 -9.908369 -9.908257 -9.906193 -9.906168 -9.905487 -9.904876 -1.023407 -0.990100 -0.989805 -0.910454 -0.877888 -0.877292 -0.779978 -0.735513 -0.722101 -0.709011 -0.675799 -0.660547 -0.658427 -0.653785 -0.604283 -0.603446 -0.583624 -0.546904 -0.537884 -0.521605 -0.514685 -0.489509 -0.473303 -0.455867 -0.444239 -0.435824 -0.427855 -0.423873 -0.417680 -0.413551 -0.407257 -0.405044 -0.396730 -0.389460 -0.386470 -0.379198 -0.374439 -0.371904 -0.364423 -0.351837 -0.347661 -0.347261 -0.324485 -0.322937 -0.321345 -0.311767 -0.299528 -0.268824 -0.268299 -0.258359 -0.250595 -0.249405 -0.243552 -0.239776 -0.232024 -0.227532 -0.226427 -0.064994 -0.064365 -0.047083 -0.040566 -0.039701 -0.037511 0.026097 0.066181 0.074271 0.084260 0.087638 0.092856 0.099105 0.104127 0.105712 0.109629 0.111916 0.122725 0.125840 0.130039 0.136208 0.144416 0.148035 0.148764 0.150727 0.156190 0.158243 0.159715 0.168337 0.170868 0.176506 0.184221 0.196667 0.199285 0.210468 0.213002 0.223893 0.233557 0.237227 0.251836 0.253652 0.256149 0.259621 0.262780 0.272622 0.274195 0.281701 0.289476 0.294794 0.301590 0.303987 0.307149 0.316084 0.320017 0.323968 0.331918 0.333786 0.338777 0.344387 0.349599 0.353749 0.359900 0.362878 0.366165 0.374445 0.381425 0.386976 0.395570 0.401871 0.407521 0.410902 0.418489 0.427767 0.432767 0.434788 0.440598 0.447283 0.451372 0.468947 0.471540 0.480842 0.493221 0.500239 0.505608 0.520128 0.533055 0.539983 0.547427 0.556753 0.572073 0.581898 0.597435 0.609974 0.618048 0.622714 0.628899 0.654289 0.660334 0.665912 0.685900 0.693949 0.707291 0.725392 0.747270 0.754972 0.762628 0.770574 0.778494 0.782077 0.824374 0.828847 0.840618 0.857068 0.870754 0.873808 0.885346 0.908621 0.924627 0.936585 0.953515 0.967478 0.978544 0.983875 0.997157 0.999469 1.020960 1.028317 1.068379 1.070919 1.089194 1.098626 1.104348 1.117673 1.143904 1.147483 1.157815 1.172710 1.182999 1.195202 1.199291 1.278874 1.295076 1.319557 1.331951 1.352790 1.358110 1.415049 1.485097 1.510542 1.536727 1.696912 1.703684 1.724160 22.283784 22.336318 22.382010 22.384506 22.394954 22.407507 22.530279 22.554650 22.573182 22.575951 22.606074 22.655635 22.675246 22.678068 22.678849 22.775223 31.429897 31.498109 31.504086 41.530650 41.542646 41.550153 29.117007 29.117076 29.117133 22.044197 22.044292 22.044142 15.958291 15.958535 15.958471 15.957646 15.957646 15.957058 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85917 0.97228 0.86491 1.20306 1.10609 1.07309 0.37677 0.28249 0.39025 1.13251 0.85917 0.97152 0.86706 1.22863 1.07866 1.07557 0.38897 0.26291 0.39460 1.13252 0.85916 0.97338 0.86166 1.02504 1.30597 1.05006 0.23877 0.43557 0.36968 1.15921 0.83096 0.82546 0.71555 0.99042 0.95470 1.13981 0.16418 0.00420 0.41397 1.15921 0.83098 0.82471 0.71943 0.98298 0.96989 1.13303 0.08614 0.11161 0.39641 1.15921 0.83098 0.82454 0.72050 0.98454 0.96777 1.13404 0.09642 0.09587 0.39495 1.17429 0.81413 0.72986 0.74384 0.73515 1.00536 0.90893 0.03523 0.25961 0.15100 1.17443 0.81441 0.79163 0.13057 0.84796 0.86499 0.79716 0.08491 0.06759 0.14480 1.17442 0.81441 0.79134 0.13863 0.84775 0.86762 0.79680 0.10068 0.05660 0.14646 1.17443 0.81441 0.79098 0.13847 0.86134 0.84920 0.80024 0.05833 0.11377 0.13835 1.17440 0.81401 0.75571 0.37602 0.82530 0.92276 0.83537 0.06066 -0.25205 -0.00496 1.17431 0.81419 0.73704 0.68889 0.94582 0.78177 0.91896 0.16511 0.08869 0.09990 1.17431 0.81419 0.73698 0.68913 0.92270 0.79709 0.92680 0.14416 0.08065 0.12979 1.17440 0.81403 0.75412 0.56325 0.82544 0.93722 0.84635 0.14308 0.18123 0.14153 1.17440 0.81403 0.75416 0.56285 0.82816 0.93399 0.84683 0.15145 0.16932 0.14793 1.17448 0.81418 0.76276 0.43791 0.81160 0.88209 0.88027 0.15567 0.10073 0.00417 1.17448 0.81418 0.76256 0.43848 0.93249 0.76996 0.87161 0.09289 0.20718 -0.03785 1.17442 0.81414 0.75545 0.52452 0.82792 0.93080 0.84539 0.14909 0.08161 0.12822 1.17442 0.81414 0.75535 0.52443 0.82645 0.93292 0.84490 0.13797 0.09822 0.12431 1.17443 0.81417 0.75644 0.53313 0.83382 0.91102 0.85434 0.20091 -0.03181 0.18770 1.17448 0.81427 0.75887 0.59026 0.79149 0.86912 0.93978 0.21601 0.16529 0.23031 1.17448 0.81427 0.75894 0.59104 0.92247 0.76227 0.91543 0.17621 0.25918 0.17556 0.50832 0.23984 0.50788 0.24005 0.50668 0.24011 0.50736 0.25273 0.50679 0.24006 0.50735 0.25265 0.51289 0.22306 0.51297 0.22239 0.51298 0.23652 0.51298 0.23710 0.51591 0.25746 0.51594 0.25742 0.51589 0.25492 0.51239 0.26885 0.51149 0.26211 0.51239 0.26872 0.51135 0.26082 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 O O O N N N 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 -0.260609 -0.259600 -0.251796 -0.198461 -0.214397 -0.208810 -0.557401 0.281550 0.265284 0.260490 0.492767 -0.414672 -0.415793 -0.380664 -0.383134 -0.023860 -0.025970 -0.231558 -0.233119 -0.234158 -0.549872 -0.549854 0.251843 0.252063 0.253211 0.239907 0.253145 0.240007 0.264048 0.264636 0.250495 0.249916 0.226631 0.226649 0.229190 0.218768 0.226401 0.218893 0.227834 0.00000 -7.47797771e-02 -2.18467002e-02 -2.73806056e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1901 -0.0555 -0.6959 0.7236 -129.9714 -126.9852 -122.6636 1.2063 5.6721 -0.8821 -3.4313 -0.4451 3.8765 1.2063 5.6721 -0.8821 -45.2195 -18.4211 2.6544 -2.5262 14.9060 -19.5243 -1.6033 3.6080 -23.2878 -4.0490 -5350.9592 -3139.0407 -1063.0396 97.1783 204.5862 3.4544 18.2281 -13.0159 10.3608 -1318.5268 -957.7649 -661.7069 -28.7189 41.7361 16.2049 0 -1008.5575175 6.368E-9 4.166E-5 -2.5511174,-0.3309521,2.8820695,0.8968392,4.2170936,-0.6558381 C01 [X(C16H17N3O3)] -0.0747798 -0.0218467 -0.2738061 @ -0.000066242 -0.000048530 0.000014950 -0.000022718 0.000088626 0.000021999 0.000109902 -0.000003822 -0.000026446 -0.000167638 -0.000079596 0.000015186 0.000063628 0.000000645 0.000002727 -0.000047814 0.000073515 -0.000016258 0.000133238 0.000020776 0.000057064 0.000038995 0.000101708 0.000034376 0.000148855 -0.000056722 -0.000028873 -0.000140073 -0.000061546 0.000058548 0.000011309 -0.000040188 0.000016664 0.000003482 0.000031399 -0.000014687 -0.000011151 -0.000006699 -0.000003394 -0.000037808 -0.000007697 -0.000023809 -0.000045474 0.000059994 -0.000053501 0.000000394 -0.000048266 -0.000031091 -0.000001672 0.000021460 -0.000036765 0.000002728 -0.000002681 -0.000000545 0.000007993 -0.000009053 0.000003557 -0.000006644 -0.000010391 -0.000007825 0.000041582 0.000010306 0.000047244 0.000006335 0.000028946 0.000044394 -0.000023172 0.000026079 -0.000002919 0.000013340 -0.000021734 -0.000044777 0.000022045 0.000006080 0.000003796 -0.000030465 0.000005327 0.000003743 -0.000013850 0.000015452 0.000005694 0.000012019 -0.000021332 -0.000020792 0.000026474 -0.000015500 0.000018867 0.000013711 -0.000002607 0.000013903 0.000007475 0.000030452 0.000004295 -0.000028636 -0.000023066 -0.000006497 -0.000001584 -0.000019155 0.000002720 -0.000000816 0.000008349 -0.000003571 -0.000006337 -0.000009949 -0.000009885 -0.000000702 -0.000010614 -0.000008240 -0.000022085 -0.000009371 0.000007966 0.000000515 0.000001194 -0.000021375 0.000010859 -0.000021790 -0.000016438 282.18949999999984 AuxInfo=1/0/N:21,22,16,17,20,18,19,14,15,12,13,7,11,10,8,9,5,6,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(15,16)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:39O1O1O1NNNCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1s4s5;s2s4s6;s3s5s6;s7;s5;s6;s11;s11;s12;s13;s14;s15;s18s19;s16;s17;s7;s7;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000141368 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H17N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.18949999999984 0 1 AuxInfo=1/0/N:21,22,16,17,20,18,19,14,15,12,13,7,11,10,8,9,5,6,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(15,16)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:39O1O1O1NNNCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1s4s5;s2s4s6;s3s5s6;s7;s5;s6;s11;s11;s12;s13;s14;s15;s18s19;s16;s17;s7;s7;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4386.inp" -scrdir="/scratch/" chk=000141368-Freq.chk nprocshared=4 mem=3GB #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 000141368 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000159 0.000043 0.032263 0.010980 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.721303e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1778.4266733262 254 596 254 79 79 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 39 39 39 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 0 282.18949999999984 AuxInfo=1/0/N:21,22,16,17,20,18,19,14,15,12,13,7,11,10,8,9,5,6,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(15,16)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:39O1O1O1NNNCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1s4s5;s2s4s6;s3s5s6;s7;s5;s6;s11;s11;s12;s13;s14;s15;s18s19;s16;s17;s7;s7;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.684492 0.000000 4.681667 4.683130 0.000000 2.342022 2.342790 4.081680 0.000000 2.342838 4.079572 2.339049 2.385507 0.000000 4.081901 2.338636 2.344896 2.385811 2.385226 0.000000 2.797280 2.795699 5.581758 1.500530 3.761319 3.759821 0.000000 1.258673 3.648820 3.646684 1.413129 1.412653 2.823285 2.493962 0.000000 3.645976 1.260183 3.648200 1.410793 2.819395 1.411390 2.490504 2.501314 0.000000 3.649088 3.645684 1.258535 2.823156 1.412379 1.412837 4.323302 2.504030 2.501368 0.000000 3.481052 3.439275 6.309170 2.522910 4.542910 4.530189 1.524621 3.336239 3.313414 5.093886 0.000000 2.799874 5.576451 2.782064 3.759346 1.497272 3.754837 4.985691 2.492350 4.316325 2.485343 5.670387 0.000000 5.578586 2.783953 2.802617 3.755423 3.758470 1.497049 4.976662 4.319915 2.486588 2.491888 5.639776 4.976890 0.000000 3.387499 4.745614 6.845045 3.372072 4.878975 5.429486 2.553773 3.665159 4.397883 5.690236 1.418571 5.702440 6.650929 0.000000 4.800049 3.339931 6.872950 3.386905 5.465397 4.885460 2.553284 4.439047 3.656242 5.714515 1.418356 6.705544 5.684670 2.448661 0.000000 3.536635 6.277124 3.332369 4.542155 2.497541 4.470989 5.690885 3.350844 5.060323 3.242974 6.009479 1.517036 5.568378 5.810182 6.951012 0.000000 6.279380 3.329316 3.532186 4.463689 4.540005 2.497006 5.559387 5.060890 3.239478 3.347095 5.836557 5.682754 1.517210 6.773579 5.617599 5.901603 0.000000 4.654001 5.695238 7.819939 4.624245 6.005264 6.452624 3.853237 4.919401 5.475254 6.734984 2.455621 6.748421 7.550473 1.412834 2.826197 6.595016 7.421073 0.000000 5.764051 4.591424 7.845245 4.635627 6.491207 6.003101 3.853179 5.520468 4.900491 6.756324 2.455879 7.615273 6.716219 2.826793 1.412900 7.619580 6.385002 2.447412 0.000000 5.706813 5.634985 8.279558 5.145667 6.728459 6.705263 4.363305 5.723514 5.688072 7.214021 2.838721 7.637004 7.582571 2.450438 2.450075 7.462149 7.249760 1.414602 1.414501 0.000000 3.797447 7.193425 4.683595 5.265868 3.547074 5.626748 6.169367 4.017102 6.007586 4.495357 6.291297 2.532164 6.797765 5.782238 7.313870 1.354969 7.042001 6.412651 7.821927 7.418202 0.000000 7.180397 4.678901 3.777007 5.608311 5.248434 3.538623 6.779393 5.993766 4.484771 3.999626 6.975449 6.143217 2.531927 7.780612 6.759264 6.139516 1.355034 8.326405 7.382537 8.145943 7.285607 0.000000 3.758730 2.405258 5.990319 2.091616 4.438819 3.928151 1.101426 3.315244 2.552649 4.754641 2.176369 5.765198 4.925377 3.422762 2.694932 6.580566 5.581015 4.597762 4.085348 4.863883 7.167410 6.886267 0.000000 2.383695 3.771714 5.989032 2.090582 3.924940 4.442026 1.101349 2.544306 3.319006 4.754829 2.176470 4.927301 5.765600 2.702200 3.417191 5.730332 6.475885 4.090321 4.593992 4.864267 6.069998 7.659498 1.802797 0.000000 3.743122 5.991245 2.432068 4.435177 2.096582 3.942066 5.757939 3.306999 4.755747 2.572657 6.572635 1.103467 4.952921 6.725558 7.546006 2.165968 5.777821 7.798526 8.516611 8.632458 3.274673 6.116400 6.414717 5.723932 0.000000 2.366032 6.000323 3.786527 3.928440 2.099366 4.459525 4.924514 2.540869 4.762812 3.338433 5.671479 1.100677 5.790929 5.567258 6.860889 2.170162 6.584047 6.676545 7.788120 7.710428 2.663560 7.150573 5.749658 4.624383 1.805527 0.000000 5.994787 2.439931 3.747963 3.947938 4.435144 2.096876 4.956982 4.761467 2.579219 3.307867 5.717802 5.749660 1.103377 6.885256 5.648986 6.484333 2.167188 7.820879 6.759288 7.768997 7.685505 3.280549 4.662251 5.771705 5.734546 6.448682 0.000000 6.000666 3.790190 2.370681 4.462158 3.926690 2.098910 5.793927 4.766260 3.340481 2.540499 6.557992 4.912464 1.100706 7.491129 6.716221 5.546054 2.169374 8.433861 7.754949 8.555521 6.857026 2.662091 5.788172 6.469460 4.648471 5.786221 1.805495 0.000000 2.701466 5.224901 6.733033 3.418514 4.573022 5.579827 2.748737 3.326179 4.663524 5.606179 2.176066 5.182157 6.933506 1.096050 3.439187 5.344047 7.214282 2.182967 3.922814 3.445979 5.188260 8.188157 3.747257 2.493866 6.232390 4.870351 7.228337 7.662718 0.000000 5.269770 2.672130 6.779521 3.441492 5.623701 4.599558 2.746303 4.706550 3.337585 5.646152 2.174706 6.990568 5.187740 3.438407 1.095888 7.369623 5.159767 3.922028 2.183557 3.445954 7.900607 6.378234 2.479037 3.737035 7.716392 7.223027 4.975467 6.257917 4.338772 0.000000 4.353452 6.287116 2.945972 4.894069 2.873217 4.336844 6.146048 3.912903 5.130638 3.140047 6.388051 2.226534 5.195540 6.303260 7.148563 1.098542 5.334934 6.988567 7.760145 7.689281 2.135233 5.368588 6.965152 6.359069 2.550571 3.125795 6.206644 5.105640 5.999794 7.489785 0.000000 6.303298 2.942953 4.356695 4.336995 4.904154 2.880424 5.191165 5.142737 3.142899 3.918938 5.256366 6.152688 2.227107 6.243593 4.820517 6.317759 1.098542 6.772188 5.489669 6.440216 7.337881 2.135343 5.161780 6.200401 6.415877 6.971410 2.547719 3.125138 6.827175 4.321629 5.827651 0.000000 5.041217 6.707117 8.417645 5.433320 6.539437 7.268446 4.729124 5.498879 6.381042 7.388585 3.446900 7.075704 8.419888 2.176785 3.921959 6.777395 8.276996 1.095766 3.440953 2.179802 6.374431 9.100693 5.550274 4.792966 8.162166 6.921199 8.764437 9.248308 2.513306 5.017787 7.230378 7.678097 0.000000 6.779079 4.981537 8.459500 5.450487 7.317926 6.548691 4.728905 6.433060 5.488577 7.423209 3.447151 8.496140 7.053655 3.922590 2.177022 8.473834 6.565258 3.441095 1.095803 2.179887 8.733282 7.515894 4.785409 5.544397 9.350576 8.744393 7.022939 8.124637 5.018610 2.514581 8.514469 5.569652 4.347410 0.000000 6.691906 6.615562 9.164521 6.209853 7.688426 7.663245 5.459240 6.740240 6.702960 8.151672 3.934666 8.529953 8.470364 3.443524 3.443279 8.220472 8.002297 2.181180 2.181101 1.095948 8.082697 8.805380 5.939009 5.939385 9.536607 8.620491 8.681471 9.444066 4.352338 4.352686 8.398744 7.152390 2.512112 2.512272 0.000000 4.734676 7.883896 5.344380 6.078108 4.458474 6.341679 6.938233 4.928023 6.748428 5.257252 6.865812 3.533175 7.409368 6.253890 7.783675 2.141418 7.455511 6.669290 8.121364 7.611284 1.095783 7.557557 7.953680 6.908495 4.190058 3.756547 8.351627 7.477566 5.740215 8.423680 2.486189 7.717610 6.522897 8.983458 8.150918 0.000000 3.460863 7.462017 5.331162 5.332929 3.820273 6.074813 6.057487 4.009274 6.279065 4.991601 6.233255 2.788080 7.369188 5.602326 7.393610 2.143490 7.745797 6.296947 7.932809 7.446850 1.096724 8.122811 7.085988 5.767868 3.599567 2.460282 8.167023 7.470773 4.838428 8.038935 3.118824 7.988553 6.175054 8.915301 8.136105 1.869337 0.000000 7.872240 5.338837 4.714103 6.321646 6.061983 4.451632 7.388192 6.734790 5.246610 4.911797 7.379032 6.914260 3.533146 8.119823 7.016552 6.719349 2.141552 8.491568 7.445276 8.179113 7.761323 1.095798 7.517741 8.315609 6.963697 7.926679 4.195514 3.754942 8.612434 6.673287 5.882754 2.486443 9.236298 7.462872 8.720733 7.897820 8.647484 0.000000 7.436444 5.326180 3.428499 6.051160 5.303323 3.805720 7.347508 6.255166 4.977117 3.981498 7.688802 6.015096 2.787003 8.452107 7.616855 6.046232 2.143237 9.083011 8.312850 9.021392 7.263324 1.096671 7.484484 8.139301 5.800352 7.064508 3.607447 2.458372 8.746139 7.256404 5.219594 3.118680 9.814400 8.516340 9.712422 7.551807 8.131198 1.869501 0.000000 C16H17N3O3 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 0 282.18949999999984 AuxInfo=1/0/N:21,22,16,17,20,18,19,14,15,12,13,7,11,10,8,9,5,6,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(15,16)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:39O1O1O1NNNCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1s4s5;s2s4s6;s3s5s6;s7;s5;s6;s11;s11;s12;s13;s14;s15;s18s19;s16;s17;s7;s7;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3391236 0.2210673 0.1662239 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= 13861 NPrTT= 71389 LenC2= 12239 LenP2D= 38611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.05D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 243 245 245 245 245 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1008.00065436185 -1007.22911471485 0.771539646992 -1008.11944825422 -0.890333539368 -1008.55618101538 -0.436732761163 -1008.55626498682 -0.000083971440 -1008.55742529655 -0.001160309729 -1008.55748434133 -0.000059044775 -1008.55753793346 -0.000053592133 -1008.55754083257 -0.000002899107 -1008.55751235478 0.000028477788 -1008.55751448265 -0.000002127873 -1008.55751334798 0.000001134671 -1008.55751508269 -0.000001734704 -1008.55751511966 -0.000000036976 -1008.55751512322 -0.000000003560 -1008.55751512338 -0.000000000152 -1008.55751512338 -0.000000000009 -1008.55751512344 -0.000000000055 -1008.55751512 18 1.003720251039e+03 -5.908066725156e+03 2.117362285667e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215644 IEndB= 215644 NGot= 402653184 MDV= 402518951 LenX= 402518951 LenY= 402453994 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. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 118 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.96D+02 6.78D+00. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 2.12D+02 4.71D+00. 117 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 6.42D-01 9.22D-02. 117 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 3.94D-04 1.92D-03. 86 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 6.37D-08 1.95D-05. 13 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 8.15D-12 2.27D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.96D-15 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 571 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.073 -8.270 214.443 -5.664 0.707 156.649 365.088 -21.326 429.447 -3.040 6.121 281.419 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5757.900S 2017-07-14T21:41:26.000+02:00 -18.76926 -18.76890 -18.76872 -14.07932 -14.07895 -14.07865 -10.06376 -10.06369 -10.06352 -9.95260 -9.95201 -9.95132 -9.91994 -9.91708 -9.91646 -9.90951 -9.90837 -9.90826 -9.90620 -9.90617 -9.90548 -9.90488 -1.02341 -0.99010 -0.98980 -0.91045 -0.87789 -0.87729 -0.77998 -0.73551 -0.72210 -0.70901 -0.67580 -0.66054 -0.65843 -0.65379 -0.60428 -0.60344 -0.58362 -0.54691 -0.53789 -0.52160 -0.51468 -0.48951 -0.47330 -0.45587 -0.44424 -0.43582 -0.42785 -0.42387 -0.41768 -0.41355 -0.40726 -0.40504 -0.39673 -0.38946 -0.38647 -0.37920 -0.37444 -0.37190 -0.36442 -0.35184 -0.34766 -0.34726 -0.32449 -0.32294 -0.32134 -0.31177 -0.29953 -0.26882 -0.26830 -0.25836 -0.25059 -0.24941 -0.24355 -0.23977 -0.23202 -0.22753 -0.22643 -0.06499 -0.06436 -0.04708 -0.04057 -0.03971 -0.03751 0.02610 0.06618 0.07427 0.08426 0.08764 0.09286 0.09910 0.10413 0.10571 0.10963 0.11192 0.12273 0.12584 0.13004 0.13621 0.14442 0.14803 0.14876 0.15073 0.15619 0.15824 0.15972 0.16834 0.17087 0.17651 0.18422 0.19667 0.19929 0.21047 0.21300 0.22389 0.23356 0.23723 0.25184 0.25365 0.25615 0.25962 0.26278 0.27263 0.27420 0.28169 0.28949 0.29480 0.30159 0.30399 0.30715 0.31608 0.32001 0.32397 0.33190 0.33379 0.33878 0.34438 0.34960 0.35375 0.35990 0.36288 0.36616 0.37445 0.38142 0.38698 0.39557 0.40187 0.40752 0.41090 0.41849 0.42776 0.43277 0.43478 0.44060 0.44729 0.45137 0.46895 0.47154 0.48084 0.49322 0.50024 0.50560 0.52013 0.53306 0.53999 0.54743 0.55675 0.57208 0.58190 0.59743 0.60998 0.61804 0.62271 0.62890 0.65429 0.66034 0.66591 0.68590 0.69394 0.70729 0.72540 0.74726 0.75497 0.76262 0.77057 0.77850 0.78207 0.82437 0.82885 0.84062 0.85707 0.87076 0.87381 0.88535 0.90862 0.92463 0.93658 0.95352 0.96748 0.97855 0.98388 0.99715 0.99947 1.02096 1.02830 1.06838 1.07092 1.08919 1.09862 1.10435 1.11767 1.14390 1.14748 1.15781 1.17271 1.18300 1.19520 1.19929 1.27887 1.29508 1.31956 1.33195 1.35278 1.35811 1.41506 1.48510 1.51055 1.53672 1.69691 1.70369 1.72416 22.28378 22.33632 22.38201 22.38451 22.39496 22.40751 22.53028 22.55465 22.57318 22.57595 22.60607 22.65563 22.67525 22.67807 22.67885 22.77522 31.42990 31.49811 31.50409 41.53065 41.54265 41.55015 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 O O O N N N 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 -0.260608 -0.259591 -0.251806 -0.198498 -0.214358 -0.208787 -0.557334 0.281549 0.265246 0.260519 0.492691 -0.414727 -0.415820 -0.380634 -0.383131 -0.023820 -0.025937 -0.231553 -0.233103 -0.234165 -0.549893 -0.549891 0.251834 0.252052 0.253216 0.239917 0.253139 0.240011 0.264043 0.264649 0.250486 0.249921 0.226631 0.226648 0.229195 0.218768 0.226406 0.218891 0.227845 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 O O O N N N C C C C C C C C C C C C C C C C -0.260608 -0.259591 -0.251806 -0.198498 -0.214358 -0.208787 -0.053447 0.281549 0.265246 0.260519 0.492691 0.078405 0.077330 -0.116591 -0.118482 0.226666 0.223984 -0.004922 -0.006456 -0.004970 -0.104718 -0.103155 0.00000 -7.21885583e-02 1.98744887e-02 2.74701509e-01 2.08073484e+02 -8.27041247e+00 2.14443407e+02 -5.66420407e+00 7.06546211e-01 1.56648761e+02 -6.1992 -0.0004 -0.0002 0.0005 3.4325 6.0010 22.9190 24.5578 34.1939 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8610 24.4972 34.1205 34.5015 51.2243 57.0696 67.7468 85.8777 89.9613 110.7283 163.4788 171.0487 199.0089 216.9234 278.0467 285.5571 314.7801 353.0994 355.4500 386.4259 395.2928 404.7881 405.7185 419.0612 429.4246 447.3530 477.6719 494.2128 540.9328 608.3499 617.6366 646.3122 665.8402 700.6182 707.2627 707.8969 708.9809 720.1362 750.0951 772.4159 822.1405 862.1475 865.7928 878.6155 919.9812 922.2259 939.4565 949.4986 960.3127 964.4893 966.4707 977.9559 986.4022 990.3936 1000.8530 1008.8340 1010.3294 1028.0085 1078.4320 1082.5742 1093.0362 1125.5998 1173.7506 1181.1244 1183.8296 1190.9357 1198.3160 1216.4815 1281.6612 1284.0567 1288.7280 1295.6839 1313.6550 1334.7731 1343.9727 1345.5114 1355.2646 1383.4433 1394.0138 1397.8524 1427.8601 1430.0382 1444.2029 1444.5472 1446.2877 1457.9003 1484.9469 1593.6094 1601.7465 1606.2142 1613.9522 1661.2330 1661.5824 1665.0341 3038.3843 3039.2878 3054.3824 3092.5345 3092.6420 3108.5777 3108.6533 3116.7171 3124.1680 3125.2910 3125.4043 3132.5612 3143.5594 3152.3837 3165.3252 3202.9819 3203.1387 4.3475 4.3957 3.4952 4.7670 4.0135 5.6947 3.7295 4.2869 4.4044 3.9940 6.2333 2.9965 4.8163 4.7107 3.5336 4.4718 4.2775 4.9313 5.0175 2.1619 2.5176 2.3710 2.7975 4.8161 4.7445 5.2040 2.6701 2.8372 3.2265 4.4637 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