Gaussian 09 GINC-KIMIK2031 CBGUSER 000128635 EM64L-G09RevD.01 2-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 304.2843999999998 0 1 AuxInfo=1/0/N:6,7,8,14,15,21,12,13,22,9,10,20,23,16,17,11,19,18,5,3,4,2,1/E:(2,3)(4,5)(7,8)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:41SNN2N2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s2s7;s2s8;s2;s11;s11;s12;s13;s3s14s15;s4;s1;s5s18;s17s18;s17;s19s21;s1s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14995.inp" -scrdir="/scratch/" chk=000128635.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000128635 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 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 20 21 21 22 23 18 23 9 10 11 4 16 17 19 23 7 8 24 25 9 26 27 10 28 29 30 31 32 33 12 13 14 34 15 35 16 36 16 37 20 21 19 20 22 38 22 39 40 41 1.7242 1.7104 1.4675 1.4698 1.4003 1.2535 1.3986 1.4054 1.3874 1.3126 1.5237 1.5241 1.0966 1.0956 1.5279 1.0974 1.0956 1.527 1.0956 1.0974 1.0971 1.0971 1.0973 1.0961 1.4084 1.4084 1.3948 1.0873 1.395 1.0878 1.3948 1.0869 1.3948 1.087 1.3942 1.3876 1.3982 1.4041 1.4118 1.0863 1.3979 1.0873 1.0864 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 9 9 10 4 3 19 7 7 7 8 8 24 6 6 6 9 9 26 6 6 6 10 10 28 2 2 2 7 7 30 2 2 2 8 8 32 2 2 12 11 11 14 11 11 15 12 12 16 13 13 16 3 3 14 4 4 20 1 1 19 5 5 18 17 17 18 17 17 22 19 19 21 1 1 5 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 10 11 11 16 17 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 12 13 13 14 34 34 15 35 35 16 36 36 16 37 37 14 15 15 20 21 21 19 20 20 18 22 22 18 38 38 22 39 39 21 40 40 5 41 41 89.6772 116.3716 119.4455 117.4222 109.9978 109.9814 109.5681 110.1777 109.8133 109.8875 109.8115 109.8772 107.2251 111.64 109.1391 109.8762 109.3275 109.7214 107.0213 111.4396 109.8279 109.2566 109.7331 109.3959 107.0848 110.5857 110.8473 109.8414 107.8419 109.6968 107.9658 110.5624 109.1663 111.8945 110.0554 108.0787 107.0137 120.9468 120.9284 118.1248 120.9441 121.1451 117.9054 120.9261 120.3681 118.7007 119.998 119.4842 120.5176 120.0049 119.4541 120.5407 120.0346 119.9633 120.0021 119.2992 119.4103 121.2904 109.0816 129.0395 121.8789 115.1694 126.1553 118.6753 118.0799 121.1057 120.8144 120.3278 120.5603 119.1119 119.7476 120.3274 119.925 116.5037 121.4661 122.0302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 18 18 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 16 4 4 3 3 23 23 19 19 8 8 8 24 24 24 25 25 25 7 7 7 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 2 2 13 13 2 2 12 12 11 11 34 34 11 11 35 35 12 12 36 36 13 13 37 37 4 4 21 21 4 4 20 20 1 1 20 20 1 1 19 19 5 5 18 18 17 17 39 39 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 18 18 23 23 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 4 16 16 17 17 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 19 20 5 41 7 30 31 7 30 31 8 32 33 8 32 33 12 13 12 13 17 14 15 20 21 18 22 1 41 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 2 30 31 2 30 31 2 30 31 2 32 33 2 32 33 2 32 33 14 34 14 34 15 35 15 35 16 36 16 36 16 37 16 37 3 15 3 15 3 14 3 14 18 38 18 38 22 39 22 39 5 22 5 22 17 38 17 38 21 40 21 40 19 40 19 40 -0.0012 179.9955 -0.0019 -179.9993 -52.7845 -172.3387 68.4325 156.7371 37.1829 -82.0459 53.0623 -68.1454 173.5904 -155.8467 82.9457 -35.3185 29.9996 -150.0025 -120.1751 59.8228 179.9893 90.003 -90.0105 -90.0358 89.9947 -0.0053 179.9968 0.0043 -179.9983 -55.3249 65.6445 -177.2939 65.7532 -173.2774 -56.2158 -176.533 -55.5636 61.4979 55.509 177.325 -65.4959 -65.5702 56.2457 173.4249 176.7233 -61.4608 55.7184 52.776 174.1251 -68.5266 -68.0837 53.2654 170.6137 174.8341 -63.8168 53.5315 -53.1896 67.4897 -175.9694 -175.0604 -54.3811 62.1598 67.7339 -171.5868 -55.0459 -179.9844 0.8734 0.0176 -179.1245 179.9941 0.8316 -0.008 -179.1704 -0.0185 -179.8604 179.1507 -0.6912 -0.0008 -179.7742 179.1753 -0.598 179.9959 0.0093 -0.1639 179.8496 -179.9863 0.0003 -0.2154 179.7711 -179.9671 -0.0175 0.0019 179.9515 179.9694 0.0279 0.0005 -179.9411 0.004 -179.9979 -179.993 0.005 179.999 0.0492 -0.0047 -179.9545 179.9952 -0.016 -0.0026 179.9861 -0.0001 -179.9889 179.9423 -0.0465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 246 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 41 41 41 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= 80736 LenC2= 11969 LenP2D= 37541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.43D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00527 0.00674 0.00878 0.01041 0.01591 0.01681 0.01885 0.01933 0.01968 0.02008 0.02015 0.02027 0.02065 0.02087 0.02092 0.02117 0.02134 0.02154 0.02166 0.02179 0.02196 0.02232 0.02286 0.02303 0.02384 0.02530 0.02959 0.04131 0.04185 0.04362 0.04515 0.04930 0.05069 0.05654 0.05943 0.06162 0.06870 0.07159 0.07906 0.07957 0.08230 0.08461 0.09312 0.09504 0.09687 0.10763 0.12013 0.12487 0.15670 0.15873 0.15982 0.15999 0.16015 0.16054 0.16127 0.16328 0.16933 0.17019 0.21094 0.21995 0.22227 0.22309 0.23367 0.23491 0.23757 0.24463 0.24627 0.25186 0.25648 0.26070 0.27348 0.28386 0.29170 0.29218 0.29498 0.31229 0.32021 0.33452 0.33668 0.33979 0.34014 0.34025 0.34106 0.34172 0.34179 0.34215 0.34364 0.34496 0.34655 0.35124 0.35152 0.35168 0.35229 0.35278 0.35289 0.35581 0.35837 0.39127 0.40611 0.41315 0.41827 0.42731 0.43209 0.44192 0.45468 0.45807 0.46010 0.46371 0.46671 0.46865 0.47636 0.50022 0.50270 0.55916 0.61368 0.85354 RFO step: Lambda=-1.30929256D-07. 1 2 3 0.00184593 0.00000183 0.00000000 0.00000132 0.00000096 0.00000096 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 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 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 3.43593 3.48480 2.80476 2.79690 2.65054 2.48926 2.67275 2.70132 2.66518 2.48244 2.91878 2.91692 2.09719 2.08935 2.91496 2.09222 2.09118 2.92440 2.09131 2.09248 2.07718 2.10743 2.10693 2.08170 2.72091 2.70990 2.63719 2.06753 2.64944 2.06551 2.70107 2.06822 2.68648 2.06994 2.69150 2.70067 2.72026 2.64494 2.67685 2.06574 2.65052 2.06791 2.06658 2.06051 1.51316 1.98460 2.12192 2.11988 2.00733 1.99499 1.94869 1.91498 1.90910 1.93260 1.91416 1.92592 1.86646 1.92417 1.91634 1.93311 1.90882 1.90203 1.87864 1.95416 1.93366 1.90892 1.89417 1.89591 1.87496 1.95624 1.91851 1.89495 1.92861 1.89782 1.86498 1.94211 1.92508 1.90434 1.91319 1.89684 1.88101 2.10960 2.12695 2.04638 2.12161 2.09286 2.06795 2.11024 2.10388 2.06829 2.10639 2.11061 2.06610 2.11822 2.10523 2.05954 2.19023 2.02947 2.06348 2.17109 2.00751 2.10455 1.91744 2.23492 2.13081 2.01432 2.18414 2.08472 2.05536 2.07094 2.15689 2.11474 2.05161 2.11683 2.07619 2.08024 2.12676 2.03117 2.07427 2.17775 -0.00006 -3.13827 -0.00011 -3.14105 -0.96672 -3.11877 1.13004 2.52591 0.37386 -1.66051 0.93432 -1.19294 3.02719 -2.55786 1.59807 -0.46499 -0.56226 2.60392 2.95739 -0.15962 3.12923 0.00020 -3.13842 -0.03661 3.11372 -0.00029 3.13851 0.00025 3.14115 -0.96233 1.14186 -3.06891 1.13812 -3.04088 -0.96846 -3.09242 -0.98824 1.08419 0.95477 3.07197 -1.14762 -1.14261 0.97460 3.03819 3.08884 -1.07714 0.98645 0.97082 3.11718 -1.12427 -1.13788 1.00848 3.05022 3.09592 -1.04090 1.00083 -0.93252 1.20163 -3.02983 -3.07234 -0.93820 1.11353 1.17742 -2.97162 -0.91989 -3.12414 -0.02524 -0.00603 3.09287 3.12287 -0.06165 0.00502 3.10367 -0.00059 3.12652 -3.10009 0.02702 0.00263 3.12234 -3.09689 0.02283 -3.13036 0.00822 0.02535 -3.11925 3.12960 -0.00926 0.00933 -3.12953 -3.13111 0.00801 0.00129 3.14040 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0.00006 0.00004 -0.00001 -0.00006 0.00009 -0.00029 -0.00013 0.00012 0.00012 0.00015 0.00008 0.00004 0.00010 0.00008 0.00008 0.00004 0.00001 0.00022 0.00002 0.00001 0.00005 0.00002 0.00001 0.00003 0.00005 0.00004 0.00005 -0.00009 0.00011 0.00013 0.00002 -0.00003 0.00002 -0.00009 0.00001 0.00013 0.00000 0.00002 0.00001 0.00013 0.00003 0.00000 0.00001 0.00005 0.00001 0.00000 0.00000 0.00003 0.00025 0.00028 0.00011 -0.00003 -0.00008 -0.00004 -0.00002 -0.00004 0.00001 -0.00008 0.00012 0.00000 -0.00015 -0.00001 0.00001 -0.00004 0.00013 0.00007 -0.00028 0.00006 -0.00002 0.00010 0.00009 0.00006 -0.00003 0.00001 0.00017 0.00022 -0.00024 -0.00015 0.00000 0.00003 0.00001 -0.00023 0.00020 0.00000 0.00019 -0.00026 0.00007 -0.00001 0.00004 -0.00002 -0.00002 -0.00022 0.00024 -0.00007 0.00004 0.00003 -0.00009 0.00017 -0.00008 0.00005 -0.00018 0.00013 -0.00017 0.00011 0.00006 -0.00001 0.00008 -0.00007 0.00002 -0.00008 0.00006 0.00000 -0.00003 0.00003 -0.00003 0.00009 -0.00006 -0.00002 -0.00001 0.00002 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3.48489 2.80447 2.79677 2.65065 2.48938 2.67290 2.70139 2.66522 2.48254 2.91887 2.91699 2.09723 2.08937 2.91518 2.09225 2.09119 2.92444 2.09133 2.09249 2.07721 2.10748 2.10696 2.08175 2.72082 2.71001 2.63732 2.06755 2.64941 2.06552 2.70098 2.06822 2.68661 2.06994 2.69153 2.70068 2.72039 2.64496 2.67684 2.06575 2.65057 2.06792 2.06658 2.06051 1.51319 1.98485 2.12220 2.11999 2.00729 1.99491 1.94865 1.91496 1.90906 1.93260 1.91408 1.92604 1.86646 1.92402 1.91633 1.93312 1.90878 1.90216 1.87871 1.95387 1.93371 1.90890 1.89427 1.89601 1.87502 1.95622 1.91852 1.89512 1.92883 1.89759 1.86484 1.94211 1.92512 1.90435 1.91296 1.89703 1.88100 2.10979 2.12669 2.04646 2.12160 2.09290 2.06793 2.11022 2.10366 2.06853 2.10632 2.11065 2.06614 2.11812 2.10540 2.05946 2.19027 2.02929 2.06362 2.17092 2.00762 2.10461 1.91743 2.23500 2.13074 2.01434 2.18406 2.08477 2.05536 2.07091 2.15692 2.11471 2.05170 2.11677 2.07617 2.08023 2.12678 2.03116 2.07417 2.17785 -0.00010 -3.13825 -0.00002 -3.14109 -0.96647 -3.11880 1.13009 2.52422 0.37190 -1.66240 0.93429 -1.19270 3.02741 -2.55592 1.60029 -0.46279 -0.56206 2.60414 2.95547 -0.16152 3.12972 0.00018 -3.13838 -0.03766 3.11279 -0.00023 3.13860 0.00014 3.14118 -0.96270 1.14133 -3.06935 1.13762 -3.04154 -0.96903 -3.09294 -0.98891 1.08360 0.95527 3.07245 -1.14705 -1.14200 0.97518 3.03887 3.08942 -1.07658 0.98710 0.97069 3.11720 -1.12444 -1.13787 1.00864 3.05019 3.09579 -1.04088 1.00067 -0.93270 1.20133 -3.03015 -3.07249 -0.93846 1.11325 1.17710 -2.97205 -0.92035 -3.12367 -0.02455 -0.00559 3.09353 3.12262 -0.06203 0.00479 3.10331 -0.00090 3.12637 -3.10061 0.02666 0.00251 3.12218 -3.09687 0.02280 -3.13034 0.00817 0.02522 -3.11946 3.12979 -0.00900 0.00957 -3.12923 -3.13102 0.00815 0.00126 3.14042 3.13382 -0.00707 0.00071 -3.14018 0.00021 -3.13879 3.13860 -0.00039 3.13636 -0.00267 -0.00141 -3.14044 -3.13637 0.00312 0.00236 -3.14135 -0.00253 3.14123 3.13834 -0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000017 0.008420 0.001846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.221752e-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 R41 R42 R43 R44 1 1 2 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 20 21 21 22 23 18 23 9 10 11 4 16 17 19 23 7 8 24 25 9 26 27 10 28 29 30 31 32 33 12 13 14 34 15 35 16 36 16 37 20 21 19 20 22 38 22 39 40 41 1.8182 1.8441 1.4842 1.4801 1.4026 1.3173 1.4144 1.4295 1.4104 1.3137 1.5446 1.5436 1.1098 1.1056 1.5425 1.1072 1.1066 1.5475 1.1067 1.1073 1.0992 1.1152 1.1149 1.1016 1.4398 1.434 1.3955 1.0941 1.402 1.093 1.4293 1.0945 1.4216 1.0954 1.4243 1.4291 1.4395 1.3996 1.4165 1.0931 1.4026 1.0943 1.0936 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-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 18 9 9 10 4 3 19 7 7 7 8 8 24 6 6 6 9 9 26 6 6 6 10 10 28 2 2 2 7 7 30 2 2 2 8 8 32 2 2 12 11 11 14 11 11 15 12 12 16 13 13 16 3 3 14 4 4 20 1 1 19 5 5 18 17 17 18 17 17 22 19 19 21 1 1 5 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 10 11 11 16 17 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 12 13 13 14 34 34 15 35 35 16 36 36 16 37 37 14 15 15 20 21 21 19 20 20 18 22 22 18 38 38 22 39 39 21 40 40 5 41 41 86.6977 113.7093 121.5771 121.46 115.0114 114.3046 111.6515 109.7203 109.3835 110.7296 109.6732 110.3468 106.9402 110.247 109.7983 110.7593 109.3673 108.9783 107.6382 111.9649 110.7904 109.3731 108.5277 108.6277 107.4275 112.0845 109.9228 108.5729 110.501 108.7373 106.8557 111.2749 110.2991 109.1107 109.6176 108.6807 107.7738 120.8712 121.8655 117.2491 121.5595 119.9121 118.4846 120.9076 120.5435 118.5044 120.6872 120.9288 118.379 121.365 120.6208 118.0028 125.4907 116.2802 118.2289 124.3943 115.0221 120.5817 109.8613 128.0518 122.0866 115.412 125.1423 119.4456 117.7632 118.656 123.5806 121.1659 117.5487 121.2853 118.9567 119.1889 121.8543 116.3775 118.8467 124.7757 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 23 18 18 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 16 4 4 3 3 23 23 19 19 8 8 8 24 24 24 25 25 25 7 7 7 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 2 2 13 13 2 2 12 12 11 11 34 34 11 11 35 35 12 12 36 36 13 13 37 37 4 4 21 21 4 4 20 20 1 1 20 20 1 1 19 19 5 5 18 18 17 17 39 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 18 18 23 23 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 4 16 16 17 17 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 19 20 5 41 7 30 31 7 30 31 8 32 33 8 32 33 12 13 12 13 17 14 15 20 21 18 22 1 41 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 2 30 31 2 30 31 2 30 31 2 32 33 2 32 33 2 32 33 14 34 14 34 15 35 15 35 16 36 16 36 16 37 16 37 3 15 3 15 3 14 3 14 18 38 18 38 22 39 22 39 5 22 5 22 17 38 17 38 21 40 21 40 19 40 19 -0.0033 -179.8096 -0.0063 -179.9692 -55.3891 -178.6926 64.7463 144.7242 21.4207 -95.1404 53.5323 -68.3503 173.4451 -146.5547 91.5626 -26.642 -32.215 149.1934 169.4458 -9.1457 179.2915 0.0117 -179.8185 -2.0977 178.4029 -0.0169 179.8232 0.0141 179.9745 -55.1375 65.4235 -175.8353 65.2094 -174.2297 -55.4885 -177.1829 -56.6219 62.1192 54.704 176.0111 -65.7539 -65.4667 55.8404 174.0754 176.9775 -61.7154 56.5196 55.6236 178.6011 -64.416 -65.1956 57.7818 174.7648 177.3831 -59.6395 57.3435 -53.4294 68.8481 -173.5966 -176.0324 -53.7549 63.8003 67.4613 -170.2612 -52.706 -179.0001 -1.4459 -0.3456 177.2086 178.9275 -3.5324 0.2873 177.8274 -0.0339 179.1362 -177.622 1.5481 0.1504 178.8971 -177.4387 1.3079 -179.3565 0.4707 1.4527 -178.7201 179.3127 -0.5304 0.5343 -179.3088 -179.3993 0.4588 0.0739 179.9319 179.5649 -0.3947 0.0447 -179.9149 0.0119 -179.8379 179.8319 -0.018 179.6983 -0.1522 -0.0867 -179.9372 -179.6977 0.1763 0.1364 -179.9895 -0.1503 179.9791 179.8078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2843999999998 AuxInfo=1/0/N:6,7,8,14,15,21,12,13,22,9,10,20,23,16,17,11,19,18,5,3,4,2,1/E:(2,3)(4,5)(7,8)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:41SNN2N2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s2s7;s2s8;s2;s11;s11;s12;s13;s3s14s15;s4;s1;s5s18;s17s18;s17;s19s21;s1s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.002166 0.000000 5.744176 5.615128 0.000000 5.241462 6.157689 1.253461 0.000000 2.579192 11.689527 6.129647 5.586773 0.000000 13.810079 2.885975 8.498689 8.987269 14.550279 0.000000 13.351893 2.462611 7.842959 8.495563 13.958977 1.523659 0.000000 12.815355 2.463520 7.808822 8.212261 13.753643 1.524103 2.499288 0.000000 12.067198 1.467456 6.464217 7.092095 12.543922 2.524453 1.527863 2.928903 0.000000 11.475165 1.469840 6.425901 6.753045 12.318198 2.521136 2.926457 1.527037 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AuxInfo=1/0/N:6,7,8,14,15,21,12,13,22,9,10,20,23,16,17,11,19,18,5,3,4,2,1/E:(2,3)(4,5)(7,8)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:41SNN2N2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s2s7;s2s8;s2;s11;s11;s12;s13;s3s14s15;s4;s1;s5s18;s17s18;s17;s19s21;s1s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.143206 0.000000 5.556635 5.692042 0.000000 5.418207 6.424475 1.317258 0.000000 2.697934 12.022670 6.371306 5.660500 0.000000 14.069498 2.946944 8.627123 9.313766 14.941713 0.000000 13.447278 2.510745 7.906246 8.414293 14.074707 1.544553 0.000000 13.175421 2.499504 7.888383 8.717449 14.236771 1.543566 2.525309 0.000000 12.119975 1.484214 6.608003 7.145465 12.784798 2.532603 1.542531 2.925349 0.000000 11.806092 1.480056 6.571710 7.477610 12.941309 2.562101 2.958189 1.547524 2.481943 0.000000 9.757843 1.402603 4.289651 5.047444 10.624428 4.344119 3.753929 3.752735 2.520000 2.514902 0.000000 9.332596 2.472435 3.782579 4.194296 9.854327 5.196314 4.220941 4.864713 3.000036 3.831378 1.439846 0.000000 8.873819 2.479396 3.713828 4.764403 10.053556 5.273606 4.984410 4.365833 3.788491 2.939104 1.434019 2.453633 0.000000 8.022388 3.752048 2.528005 2.801289 8.460828 6.567110 5.614320 6.120380 4.373316 4.983191 2.474677 1.395541 2.828138 0.000000 7.475751 3.756384 2.408720 3.585647 8.682448 6.630906 6.209113 5.734964 4.947010 4.337725 2.467290 2.814488 1.402023 2.446688 0.000000 6.945101 4.281043 1.414358 2.304558 7.756767 7.215613 6.503643 6.516375 5.212627 5.214619 2.878601 2.454907 2.462011 1.429345 1.421623 0.000000 4.169387 7.816435 2.308375 1.429474 4.233497 10.721643 9.842521 10.077735 8.564054 8.811482 6.426803 5.622467 6.006430 4.230454 4.716738 3.598254 0.000000 1.818214 9.861289 4.170957 3.763366 2.409080 12.797627 12.046713 12.013989 10.735154 10.681604 8.459147 7.855700 7.761698 6.494212 6.370452 5.584466 2.417597 0.000000 2.675164 10.632597 5.010904 4.252623 1.410351 13.545549 12.666203 12.864534 11.381992 11.580164 9.237293 8.446172 8.714359 7.052073 7.360922 6.379258 2.828055 1.439500 0.000000 2.898628 8.464198 2.776652 2.524313 3.718113 11.401012 10.669479 10.619201 9.358507 9.285282 7.062498 6.496923 6.369860 5.155314 4.983642 4.190672 1.424281 1.399641 2.484284 0.000000 4.604377 8.749887 3.586469 2.411221 3.757639 11.585717 10.573130 11.059410 9.342953 9.862622 7.400797 6.400452 7.175254 5.022177 5.966578 4.715682 1.429133 2.803368 2.428505 2.478341 0.000000 4.030762 10.120134 4.771227 3.720591 2.509091 12.973075 11.974046 12.414510 10.735013 11.197329 8.757570 7.793418 8.447714 6.409403 7.179694 6.007389 2.466660 2.466480 1.416526 2.879745 1.402593 0.000000 1.844079 12.374236 6.684812 6.208080 1.313653 15.310956 14.553406 14.509912 13.238416 13.173348 10.972347 10.352252 10.244753 8.979605 8.846758 8.098430 4.799852 2.514009 2.254313 3.910402 4.670575 3.606566 0.000000 14.375021 3.353243 8.994477 9.720217 15.315768 1.109785 2.180611 2.183487 2.811795 2.852439 4.731100 5.650851 5.567106 7.004152 6.939979 7.591985 11.115499 13.146051 13.927663 11.750310 12.011461 13.390202 15.652225 0.000000 15.024678 3.952865 9.574940 10.230317 15.861960 1.105638 2.194767 2.189024 3.500380 3.519956 5.325447 6.105307 6.260203 7.476834 7.606455 8.168172 11.641177 13.739020 14.463580 12.346061 12.469942 13.860711 16.250350 1.780197 0.000000 13.353535 2.804783 7.818013 8.252895 13.885171 2.184004 1.107158 2.809444 2.176674 3.366371 3.864956 4.148448 5.128663 5.490445 6.263493 6.446756 9.673414 11.911709 12.478090 10.551175 10.344379 11.741942 14.404075 3.096060 2.511868 0.000000 14.184569 3.451914 8.640659 9.049513 14.688572 2.195872 1.106605 3.495872 2.171226 3.957506 4.612511 4.892263 5.897025 6.260950 7.074065 7.259707 10.475740 12.732407 13.279997 11.373053 11.116684 12.516957 15.223838 2.500540 2.561145 1.786853 0.000000 13.738189 3.438869 8.613074 9.532019 14.955942 2.195446 3.496473 1.106673 3.921490 2.169783 4.611715 5.833330 4.981051 7.031916 6.347204 7.280029 10.855037 12.679523 13.605247 11.292188 11.905059 13.236659 15.152600 2.506864 2.552409 3.832354 4.355339 0.000000 13.076560 2.799780 7.807748 8.583431 14.065368 2.177759 2.805828 1.107295 3.347363 2.171548 3.871017 4.835556 4.509748 6.036265 5.780759 6.468540 9.931555 11.886017 12.696833 10.506905 10.870479 12.218527 14.367129 3.094136 2.497904 2.636080 3.827880 1.784613 0.000000 11.763227 2.126726 6.247028 6.599212 12.215497 3.493502 2.185240 3.927423 1.099195 3.424328 2.630886 2.536158 4.021464 3.846127 4.950463 4.909756 8.017067 10.280298 10.810188 8.935874 8.666891 10.062573 12.759217 3.814392 4.348675 2.503952 2.509591 4.967109 4.173022 0.000000 12.401247 2.121549 7.004027 7.586991 13.142269 2.797167 2.174457 3.331972 1.115204 2.767414 3.065388 3.646739 4.125358 4.921674 5.286588 5.644619 8.972743 11.072336 11.755776 9.705088 9.784820 11.155110 13.556343 2.616894 3.813391 3.089795 2.475529 4.139581 4.027199 1.778426 0.000000 12.040966 2.139768 6.941186 7.894634 13.271813 2.883273 3.432576 2.190087 2.821565 1.114937 3.057334 4.390334 3.292571 5.487817 4.660377 5.624148 9.195839 10.985067 11.928626 9.599141 10.285861 11.599554 13.455024 2.727776 3.885323 4.102137 4.254811 2.463691 3.090998 3.804898 2.646027 0.000000 11.231463 2.114623 6.198374 7.210005 12.510143 3.499486 3.924119 2.168030 3.417904 1.101587 2.628229 4.010472 2.564717 4.954352 3.881352 4.927945 8.475147 10.205011 11.178813 8.824746 9.606778 10.897785 12.665106 3.861303 4.332981 4.133261 4.973868 2.508930 2.437992 4.228888 3.776327 1.790648 0.000000 10.161140 2.717303 4.667343 4.853515 10.463237 4.986429 3.764795 4.946520 2.725949 4.181446 2.200301 1.094091 3.452553 2.144981 3.907795 3.435593 6.271160 8.599621 9.054292 7.282983 6.860997 8.263214 11.061092 5.494386 5.805889 3.600315 4.272974 6.001317 4.874823 1.954591 3.486643 4.779333 4.564211 0.000000 9.385307 2.742143 4.558422 5.706330 10.782972 5.149245 5.182824 4.068057 4.119105 2.615580 2.200954 3.456693 1.093019 3.920372 2.150116 3.438074 6.866145 8.432935 9.484366 7.067447 8.103834 9.328925 10.867254 5.344837 6.120034 5.430348 6.137753 4.460886 4.334599 4.598551 4.315176 2.788921 2.021810 4.377381 0.000000 7.921926 4.641402 2.777220 2.507444 8.009682 7.317712 6.213005 6.999735 5.044089 5.957248 3.470320 2.171497 3.922347 1.094454 3.432547 2.174381 3.872339 6.262347 6.604772 5.024361 4.380909 5.783137 8.669693 7.783528 8.178178 6.007849 6.742784 7.962248 6.858993 4.327691 5.614172 6.480496 5.985917 2.480094 5.014497 0.000000 6.907403 4.650340 2.579783 3.888589 8.414272 7.423276 7.147157 6.405151 5.906159 4.989953 3.463072 3.909571 2.174843 3.432121 1.095363 2.164043 4.759455 6.028902 7.171725 4.703681 6.123756 7.204119 8.420192 7.681540 8.393619 7.229727 8.040436 6.878943 6.471605 5.989733 6.166495 5.209262 4.376373 5.002821 2.481728 4.325197 0.000000 3.168110 7.975675 2.470999 2.764790 4.610125 10.901676 10.297652 10.029827 8.978876 8.660105 6.592632 6.240277 5.724467 4.994704 4.323224 3.810733 2.171818 2.201470 3.493597 1.093141 3.457327 3.972165 4.562809 11.216919 11.860957 10.230699 11.059332 10.627061 9.957944 8.675812 9.286551 8.927465 8.129254 7.136739 6.305593 5.099597 3.860783 0.000000 5.698496 8.475450 3.869037 2.560599 4.678331 11.214962 10.100125 10.808080 8.928101 9.690662 7.190132 6.040281 7.179520 4.728016 6.104791 4.742855 2.164832 3.896673 3.433192 3.449498 1.094290 2.181474 5.687469 11.668657 12.063488 9.832365 10.571663 11.717221 10.596905 8.162256 9.409710 10.156025 9.533589 6.340519 8.180836 3.902591 6.447074 4.329500 0.000000 4.841141 10.899142 5.739400 4.597786 2.768798 13.698894 12.625309 13.212642 11.423067 12.039217 9.566091 8.509035 9.361060 7.152855 8.136942 6.902317 3.467693 3.455259 2.171044 3.973156 2.186828 1.093586 4.040515 14.133851 14.561699 12.359514 13.110842 14.073842 12.992794 10.682800 11.860322 12.463551 11.787224 8.873638 10.280145 6.413568 8.226796 5.065714 2.548018 0.000000 2.555344 13.424234 7.741336 7.295599 2.132735 16.361448 15.625195 15.536101 14.305413 14.191636 12.023812 11.430159 11.258176 10.061387 9.857336 9.155298 5.889728 3.578616 3.301529 4.964809 5.729247 4.596816 1.090376 16.693486 17.303421 15.479999 16.302189 16.155214 15.395079 13.838080 14.609443 14.456495 13.659259 12.148163 11.844057 9.759931 9.379962 5.544835 6.723183 4.891951 0.000000 1.0495488 0.0629957 0.0598295 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= 253 253 253 253 253 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 80736 LenC2= 11783 LenP2D= 36880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.58D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 249 251 251 251 251 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1311.97075870154 -1312.02178277812 -0.051024076579 -1311.47581458345 0.545968194671 -1312.26827785821 -0.792463274762 -1312.33782517716 -0.069547318948 -1312.36464600913 -0.026820831969 -1312.36997406399 -0.005328054860 -1312.37129562943 -0.001321565444 -1312.37147314371 -0.000177514278 -1312.37158499133 -0.000111847623 -1312.37166449391 -0.000079502575 -1312.37167133084 -0.000006836934 -1312.37188868913 -0.000217358287 -1312.37188824997 0.000000439161 -1312.37188924061 -0.000000990647 -1312.37188941704 -0.000000176427 -1312.37188946331 -0.000000046269 -1312.37188946515 -0.000000001837 -1312.37188946548 -0.000000000335 -1312.37188946548 0.000000000000 -1312.37188946550 -0.000000000020 -1312.37188947 21 1.308497554445e+03 -6.676629955997e+03 2.253363348333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48119382e+00 -3.25942267e-01 -1.90644408e-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 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010148247 -0.072838487 0.010753222 0.002359945 -0.010164850 0.011033335 0.008688338 0.004621193 0.036627886 -0.014704383 -0.005105152 -0.036691470 -0.014016978 0.015497836 -0.001204413 0.003793582 -0.001279700 0.000742345 0.003516134 0.001799656 0.001650411 0.002689163 -0.004001332 -0.003535344 0.000363057 -0.004015878 -0.001726705 0.006914290 -0.003745615 0.006405079 0.001799471 0.004678655 -0.001051469 -0.000125848 0.008262503 0.001714270 -0.000511046 -0.007942363 -0.000750033 0.000424429 0.009055052 0.001854179 0.002549030 -0.010513590 0.001621515 0.028130074 0.001935368 0.006614710 -0.020588581 -0.016036494 -0.004361759 0.033165666 0.002275006 -0.004400774 0.005638197 0.029209000 -0.005380305 -0.006123040 -0.010637197 0.001029229 -0.015098077 0.022908914 -0.004118860 -0.000865654 0.005060043 -0.001147902 -0.037122816 0.026607791 -0.000305261 0.001108835 0.004549600 -0.006926001 0.007024501 -0.001561521 0.000748118 -0.001505282 -0.003449143 0.005501813 0.002939227 0.007098091 0.001815847 0.001732895 -0.004472708 -0.006372081 -0.001450330 -0.003672457 0.005327491 -0.007370651 0.000672239 0.001851351 0.003144311 0.011287971 -0.008370853 0.001503191 0.005001436 -0.012206784 -0.007528674 -0.000235841 0.002078847 0.004745882 0.002822902 -0.001300470 0.004205862 -0.003685141 0.000511678 -0.004256932 0.004500522 -0.000426720 -0.004433794 -0.003836213 0.001600565 0.004333824 -0.003692432 0.000237663 0.004160391 0.003037431 -0.001004512 -0.004325813 0.003582388 0.000309485 -0.005050641 -0.003577482 0.001252674 0.072838487 0.011928645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1312.43577480685 -1312.43584163908 -0.000066832229 -1312.43584069059 0.000000948491 -1312.43588735326 -0.000046662671 -1312.43588593513 0.000001418132 -1312.43588775938 -0.000001824249 -1312.43588783176 -0.000000072389 -1312.43588786133 -0.000000029564 -1312.43588786664 -0.000000005314 -1312.43588786676 -0.000000000121 -1312.43588786683 -0.000000000067 -1312.43588786685 -0.000000000015 -1312.43588787 12 1.306840012550e+03 -6.601386155595e+03 2.217038726161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.116680 -14.035516 -14.026420 -14.021250 -14.013639 -9.963819 -9.961185 -9.945619 -9.944588 -9.944482 -9.944175 -9.935121 -9.925733 -9.912517 -9.911858 -9.910840 -9.910824 -9.910503 -9.910277 -9.909028 -9.908208 -9.907826 -9.907150 -7.717942 -5.739560 -5.735655 -5.729361 -0.925917 -0.890426 -0.882256 -0.789825 -0.774120 -0.743577 -0.730622 -0.713783 -0.707516 -0.681576 -0.669251 -0.665621 -0.631061 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1.800947 2.098630 2.070822 2.188647 2.329824 2.630773 2.553511 2.512037 2.809995 2.515262 2.782118 2.867122 2.842972 3.028502 2.862504 2.918021 2.888316 2.916938 2.851839 2.914043 2.898858 2.868639 2.870236 2.865405 2.898635 2.885734 3.070652 2.657131 2.647640 2.890484 2.713830 2.774227 2.779686 2.824692 2.665943 2.648883 2.680811 2.665790 2.653759 2.673675 2.801312 2.699425 2.774828 3.743997 2.897676 3.094335 2.954672 4.051359 4.165229 4.242485 13.839789 13.890565 13.869468 29.785269 57.411386 57.412767 57.400924 57.414965 57.411778 57.411888 57.406735 57.408135 57.406151 57.403652 57.390135 57.392845 57.376946 57.381608 57.399384 57.399582 57.382480 57.383189 80.089062 80.070735 80.071173 80.041339 495.284640 1.306840012549D+03 PT8642S Sun Jul 2 11:35:52 2017 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 S N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.379110 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22728 0.97862 1.00674 1.09073 0.86206 1.79067 1.79814 1.80596 0.21151 0.21038 0.20977 0.60570 0.70191 0.79375 0.33405 0.54851 0.84098 1.15915 0.83110 0.81153 0.74095 0.94371 0.94208 1.18992 0.07178 0.07019 0.40320 1.15993 0.83000 0.89988 0.84109 0.96834 1.06220 0.81757 0.11273 0.14785 0.27079 1.15993 0.83000 0.89831 0.85402 0.95026 1.05326 0.84269 0.11608 0.15214 0.27742 1.15981 0.83027 0.89314 0.74198 1.00240 1.03411 0.87585 0.11415 0.08273 0.26474 1.17429 0.81429 0.72364 0.61975 0.89073 0.85220 0.91470 0.16629 0.05097 0.19692 1.17429 0.81425 0.72460 0.61615 0.86427 0.89149 0.90639 0.06673 0.13878 0.17997 1.17429 0.81424 0.72355 0.62698 0.86288 0.89512 0.90268 0.06866 0.14011 0.17814 1.17431 0.81421 0.73149 0.64366 0.88764 0.83261 0.91527 0.09388 0.11710 0.17887 1.17431 0.81423 0.73123 0.64227 0.88040 0.82598 0.93093 0.08972 0.10694 0.20222 1.17443 0.81406 0.76940 0.32030 0.83251 0.93937 0.78585 -0.09929 -0.18078 0.16049 1.17433 0.81408 0.74662 0.54315 0.92414 0.90662 0.79946 0.08017 0.11092 0.25240 1.17431 0.81412 0.74493 0.53700 0.91942 0.90781 0.81117 0.06198 0.12839 0.26404 1.17439 0.81403 0.75428 0.55302 0.92704 0.92997 0.75176 0.03269 0.15295 0.21734 1.17442 0.81398 0.75576 0.56548 0.93019 0.92417 0.74616 0.07998 0.14985 0.22350 1.17435 0.81406 0.76613 0.35056 0.84673 0.92047 0.82794 0.01446 -0.07077 0.20419 1.17443 0.81401 0.77214 0.35598 0.85002 0.91728 0.80224 0.01928 -0.07189 0.19590 1.17441 0.81386 0.73756 0.71947 0.93026 0.83488 0.81947 0.03241 0.00438 0.26185 1.17438 0.81396 0.76862 0.34920 0.83774 0.91885 0.82913 0.02590 -0.22000 0.17171 1.17432 0.81404 0.74839 0.56418 0.91006 0.93378 0.78528 0.04239 0.17519 0.20345 1.17440 0.81406 0.75495 0.54901 0.92517 0.91672 0.76680 0.05879 0.15679 0.23286 1.17438 0.81409 0.75368 0.53958 0.92850 0.91459 0.77408 0.04657 0.12744 0.22492 1.17457 0.81405 0.78194 0.60587 0.92918 0.83073 0.78584 0.18460 0.10331 0.24561 0.51261 0.29331 0.51486 0.25862 0.51189 0.27752 0.51300 0.28389 0.51306 0.28168 0.51196 0.27796 0.51863 0.26039 0.51129 0.27758 0.51150 0.28075 0.51694 0.25738 0.51738 0.26282 0.51756 0.25254 0.50980 0.21695 0.51242 0.24107 0.50665 0.20196 0.51179 0.23531 0.51172 0.23151 0.50711 0.22684 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 S N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.242168 -0.163602 -0.110379 -0.134092 0.000840 -0.403782 -0.376916 -0.386649 -0.389048 -0.398232 0.483663 -0.351887 -0.363171 -0.307467 -0.363488 0.151896 0.170617 -0.328549 0.330494 -0.351076 -0.349556 -0.297814 -0.455710 0.194072 0.226515 0.210585 0.203114 0.205256 0.210082 0.220980 0.211127 0.207750 0.225683 0.219793 0.229902 0.273246 0.246512 0.291399 0.252905 0.256769 0.266048 0.00000 3.12201832e+00 -2.72888885e-01 -2.59577208e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9354 -0.6936 -0.6598 7.9929 -112.2846 -132.6409 -146.2254 5.1583 -0.9459 3.4304 18.0990 -2.2573 -15.8417 5.1583 -0.9459 3.4304 345.5547 48.9969 31.4754 44.3136 -59.8176 -24.3872 41.2008 14.0063 12.3983 -4.4329 -19626.0149 -1270.2604 -314.6166 597.0296 187.2268 -126.0253 -89.9680 44.6576 -132.1661 -3629.4870 -3683.9344 -280.5885 2.7885 -15.7534 -21.0054 0 -1312.4358879 5.188E-9 3.284E-5 13.4561882,-1.6782356,-11.7779526,3.8350696,-0.7032563,2.5504554 C01 [X(C18H18N4S1)] 3.1220183 -0.2728889 -0.2595772 @ 0.000033270 -0.000010381 0.000009403 0.000131417 0.000025299 -0.000061413 -0.000038931 -0.000071464 -0.000015355 0.000011872 0.000034647 -0.000022453 0.000018047 0.000064974 0.000017389 0.000008405 0.000010469 0.000001865 0.000037583 0.000021964 -0.000009206 -0.000009219 -0.000023162 0.000001393 -0.000083215 -0.000066946 0.000007954 -0.000026525 0.000038534 0.000030973 -0.000054489 0.000077495 0.000033689 0.000053463 -0.000051801 -0.000006446 -0.000025061 -0.000044878 -0.000001894 -0.000099292 -0.000021555 0.000004539 -0.000000606 -0.000055120 -0.000006829 0.000115560 0.000100295 0.000036763 -0.000045973 0.000016194 0.000024808 -0.000005322 -0.000053560 -0.000006075 -0.000005764 -0.000016196 -0.000003019 0.000018931 -0.000014666 -0.000001986 0.000039522 -0.000028573 -0.000008752 -0.000035441 0.000028338 0.000001134 -0.000050612 -0.000031577 0.000008910 -0.000003623 -0.000001937 -0.000013288 0.000006867 0.000018181 -0.000008374 -0.000012651 0.000007437 0.000002155 0.000003753 0.000008726 -0.000007020 0.000007563 0.000001389 0.000013336 0.000005666 0.000019223 0.000010936 0.000005341 0.000002415 -0.000016121 0.000009594 0.000015681 -0.000011354 0.000015915 -0.000002166 0.000003319 -0.000020425 -0.000004797 0.000015367 -0.000020397 0.000014646 -0.000025520 0.000026086 0.000012088 0.000001703 0.000001039 0.000002608 -0.000005314 -0.000009341 0.000006305 0.000010309 0.000005873 -0.000006282 0.000005947 -0.000015489 0.000009499 -0.000004631 -0.000000950 -0.000005058 -0.000010487 0.000007560 -0.000026289 0.000003645 304.2843999999998 AuxInfo=1/0/N:6,7,8,14,15,21,12,13,22,9,10,20,23,16,17,11,19,18,5,3,4,2,1/E:(2,3)(4,5)(7,8)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:41SNN2N2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s2s7;s2s8;s2;s11;s11;s12;s13;s3s14s15;s4;s1;s5s18;s17s18;s17;s19s21;s1s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000128635 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H18N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2843999999998 0 1 AuxInfo=1/0/N:6,7,8,14,15,21,12,13,22,9,10,20,23,16,17,11,19,18,5,3,4,2,1/E:(2,3)(4,5)(7,8)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:41SNN2N2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s2s7;s2s8;s2;s11;s11;s12;s13;s3s14s15;s4;s1;s5s18;s17s18;s17;s19s21;s1s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16076.inp" -scrdir="/scratch/" chk=000128635-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000128635 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 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000526 0.000096 0.066021 0.026726 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.803119e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1765.0714728003 274 636 274 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 41 41 41 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 0 304.2843999999998 AuxInfo=1/0/N:6,7,8,14,15,21,12,13,22,9,10,20,23,16,17,11,19,18,5,3,4,2,1/E:(2,3)(4,5)(7,8)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:41SNN2N2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s2s7;s2s8;s2;s11;s11;s12;s13;s3s14s15;s4;s1;s5s18;s17s18;s17;s19s21;s1s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.143206 0.000000 5.556635 5.692041 0.000000 5.418208 6.424474 1.317259 0.000000 2.697934 12.022669 6.371305 5.660500 0.000000 14.069498 2.946944 8.627123 9.313766 14.941713 0.000000 13.447278 2.510745 7.906246 8.414292 14.074707 1.544553 0.000000 13.175421 2.499505 7.888384 8.717449 14.236771 1.543566 2.525309 0.000000 12.119975 1.484214 6.608003 7.145464 12.784798 2.532603 1.542531 2.925349 0.000000 11.806092 1.480056 6.571710 7.477611 12.941309 2.562101 2.958188 1.547524 2.481944 0.000000 9.757844 1.402602 4.289651 5.047444 10.624428 4.344119 3.753929 3.752735 2.520000 2.514902 0.000000 9.332596 2.472436 3.782578 4.194295 9.854326 5.196315 4.220941 4.864714 3.000036 3.831379 1.439846 0.000000 8.873819 2.479396 3.713827 4.764402 10.053555 5.273607 4.984410 4.365835 3.788491 2.939105 1.434020 2.453633 0.000000 8.022389 3.752048 2.528006 2.801289 8.460828 6.567109 5.614320 6.120380 4.373316 4.983192 2.474677 1.395540 2.828138 0.000000 7.475751 3.756384 2.408720 3.585647 8.682448 6.630906 6.209112 5.734965 4.947009 4.337725 2.467290 2.814487 1.402022 2.446688 0.000000 6.945102 4.281043 1.414359 2.304558 7.756767 7.215613 6.503643 6.516375 5.212627 5.214620 2.878601 2.454906 2.462010 1.429345 1.421623 0.000000 4.169388 7.816434 2.308375 1.429474 4.233497 10.721643 9.842520 10.077735 8.564054 8.811482 6.426803 5.622466 6.006429 4.230454 4.716738 3.598253 0.000000 1.818214 9.861289 4.170957 3.763366 2.409079 12.797627 12.046713 12.013989 10.735153 10.681605 8.459147 7.855700 7.761697 6.494212 6.370452 5.584466 2.417597 0.000000 2.675164 10.632597 5.010905 4.252623 1.410350 13.545549 12.666204 12.864535 11.381993 11.580165 9.237294 8.446172 8.714359 7.052074 7.360923 6.379259 2.828056 1.439500 0.000000 2.898629 8.464197 2.776652 2.524313 3.718113 11.401013 10.669479 10.619201 9.358506 9.285282 7.062498 6.496923 6.369859 5.155314 4.983642 4.190672 1.424281 1.399641 2.484284 0.000000 4.604378 8.749886 3.586469 2.411221 3.757639 11.585718 10.573130 11.059410 9.342953 9.862622 7.400797 6.400451 7.175253 5.022177 5.966578 4.715683 1.429133 2.803368 2.428506 2.478341 0.000000 4.030763 10.120134 4.771228 3.720592 2.509090 12.973076 11.974047 12.414511 10.735014 11.197330 8.757571 7.793418 8.447715 6.409404 7.179695 6.007390 2.466661 2.466481 1.416526 2.879746 1.402594 0.000000 1.844079 12.374236 6.684812 6.208081 1.313654 15.310957 14.553406 14.509913 13.238416 13.173349 10.972348 10.352252 10.244753 8.979605 8.846758 8.098430 4.799852 2.514009 2.254313 3.910402 4.670575 3.606566 0.000000 14.375022 3.353243 8.994477 9.720217 15.315768 1.109784 2.180610 2.183487 2.811796 2.852440 4.731100 5.650852 5.567107 7.004152 6.939979 7.591985 11.115499 13.146052 13.927664 11.750310 12.011462 13.390203 15.652225 0.000000 15.024678 3.952866 9.574940 10.230317 15.861959 1.105638 2.194767 2.189023 3.500380 3.519955 5.325447 6.105308 6.260203 7.476834 7.606454 8.168172 11.641176 13.739020 14.463580 12.346061 12.469942 13.860712 16.250350 1.780197 0.000000 13.353536 2.804784 7.818014 8.252894 13.885171 2.184004 1.107158 2.809444 2.176675 3.366371 3.864956 4.148449 5.128664 5.490445 6.263493 6.446756 9.673414 11.911709 12.478090 10.551175 10.344379 11.741943 14.404075 3.096060 2.511868 0.000000 14.184568 3.451914 8.640659 9.049512 14.688571 2.195872 1.106605 3.495873 2.171226 3.957506 4.612511 4.892263 5.897025 6.260949 7.074064 7.259707 10.475739 12.732406 13.279997 11.373052 11.116683 12.516957 15.223838 2.500541 2.561145 1.786853 0.000000 13.738189 3.438870 8.613074 9.532019 14.955942 2.195447 3.496473 1.106673 3.921491 2.169783 4.611715 5.833331 4.981052 7.031916 6.347204 7.280029 10.855037 12.679523 13.605248 11.292188 11.905060 13.236660 15.152600 2.506864 2.552409 3.832354 4.355340 0.000000 13.076559 2.799780 7.807747 8.583430 14.065367 2.177759 2.805828 1.107295 3.347363 2.171547 3.871016 4.835556 4.509748 6.036264 5.780759 6.468539 9.931554 11.886016 12.696833 10.506904 10.870478 12.218527 14.367128 3.094136 2.497904 2.636080 3.827880 1.784614 0.000000 11.763226 2.126726 6.247027 6.599211 12.215496 3.493503 2.185240 3.927423 1.099196 3.424328 2.630885 2.536159 4.021464 3.846126 4.950462 4.909755 8.017066 10.280297 10.810188 8.935874 8.666891 10.062573 12.759217 3.814392 4.348676 2.503953 2.509592 4.967109 4.173022 0.000000 12.401248 2.121550 7.004027 7.586990 13.142269 2.797168 2.174457 3.331973 1.115204 2.767415 3.065388 3.646740 4.125358 4.921674 5.286587 5.644619 8.972743 11.072336 11.755777 9.705088 9.784820 11.155111 13.556343 2.616895 3.813392 3.089795 2.475529 4.139582 4.027199 1.778426 0.000000 12.040965 2.139768 6.941186 7.894634 13.271812 2.883273 3.432575 2.190088 2.821565 1.114937 3.057334 4.390335 3.292571 5.487816 4.660377 5.624147 9.195838 10.985067 11.928626 9.599141 10.285861 11.599554 13.455023 2.727777 3.885323 4.102137 4.254811 2.463692 3.090998 3.804898 2.646027 0.000000 11.231463 2.114623 6.198374 7.210005 12.510142 3.499487 3.924119 2.168031 3.417905 1.101587 2.628229 4.010472 2.564718 4.954352 3.881352 4.927944 8.475147 10.205010 11.178813 8.824745 9.606778 10.897785 12.665106 3.861305 4.332981 4.133262 4.973868 2.508931 2.437992 4.228888 3.776328 1.790648 0.000000 10.161140 2.717302 4.667343 4.853515 10.463237 4.986429 3.764795 4.946520 2.725948 4.181446 2.200300 1.094090 3.452552 2.144981 3.907794 3.435592 6.271160 8.599621 9.054293 7.282982 6.860997 8.263215 11.061093 5.494386 5.805889 3.600315 4.272973 6.001317 4.874822 1.954590 3.486643 4.779333 4.564210 0.000000 9.385306 2.742143 4.558421 5.706330 10.782971 5.149246 5.182824 4.068058 4.119106 2.615581 2.200954 3.456693 1.093020 3.920372 2.150116 3.438073 6.866144 8.432935 9.484366 7.067447 8.103834 9.328926 10.867253 5.344838 6.120034 5.430348 6.137753 4.460887 4.334599 4.598551 4.315176 2.788921 2.021810 4.377380 0.000000 7.921926 4.641402 2.777220 2.507443 8.009681 7.317712 6.213006 6.999736 5.044089 5.957249 3.470321 2.171497 3.922347 1.094454 3.432547 2.174381 3.872338 6.262346 6.604772 5.024360 4.380909 5.783138 8.669693 7.783529 8.178179 6.007849 6.742784 7.962249 6.858993 4.327691 5.614173 6.480496 5.985917 2.480094 5.014497 0.000000 6.907403 4.650340 2.579782 3.888589 8.414271 7.423276 7.147157 6.405152 5.906159 4.989953 3.463072 3.909571 2.174843 3.432121 1.095363 2.164043 4.759455 6.028902 7.171726 4.703682 6.123756 7.204120 8.420192 7.681541 8.393619 7.229728 8.040436 6.878943 6.471605 5.989733 6.166495 5.209262 4.376373 5.002821 2.481728 4.325197 0.000000 3.168110 7.975675 2.470998 2.764790 4.610125 10.901676 10.297651 10.029827 8.978876 8.660105 6.592632 6.240276 5.724466 4.994703 4.323224 3.810733 2.171818 2.201471 3.493598 1.093141 3.457327 3.972166 4.562809 11.216919 11.860956 10.230699 11.059331 10.627061 9.957943 8.675812 9.286550 8.927464 8.129253 7.136738 6.305592 5.099597 3.860783 0.000000 5.698496 8.475450 3.869036 2.560599 4.678331 11.214962 10.100125 10.808080 8.928101 9.690662 7.190131 6.040280 7.179519 4.728016 6.104790 4.742855 2.164832 3.896672 3.433192 3.449497 1.094290 2.181475 5.687469 11.668657 12.063488 9.832365 10.571662 11.717221 10.596904 8.162255 9.409709 10.156025 9.533588 6.340519 8.180836 3.902591 6.447073 4.329499 0.000000 4.841141 10.899142 5.739400 4.597786 2.768798 13.698895 12.625309 13.212642 11.423067 12.039217 9.566092 8.509034 9.361059 7.152855 8.136942 6.902317 3.467693 3.455259 2.171044 3.973156 2.186828 1.093586 4.040516 14.133851 14.561699 12.359514 13.110841 14.073842 12.992794 10.682800 11.860321 12.463550 11.787224 8.873638 10.280145 6.413567 8.226796 5.065714 2.548018 0.000000 2.555344 13.424234 7.741336 7.295600 2.132736 16.361448 15.625195 15.536102 14.305413 14.191636 12.023813 11.430159 11.258176 10.061388 9.857336 9.155299 5.889729 3.578617 3.301529 4.964809 5.729248 4.596816 1.090376 16.693487 17.303421 15.479999 16.302189 16.155214 15.395078 13.838080 14.609444 14.456495 13.659259 12.148163 11.844057 9.759931 9.379962 5.544836 6.723183 4.891952 0.000000 C18H18N4S 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 0 304.2843999999998 AuxInfo=1/0/N:6,7,8,14,15,21,12,13,22,9,10,20,23,16,17,11,19,18,5,3,4,2,1/E:(2,3)(4,5)(7,8)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:41SNN2N2N2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s2s7;s2s8;s2;s11;s11;s12;s13;s3s14s15;s4;s1;s5s18;s17s18;s17;s19s21;s1s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0495486 0.0629957 0.0598295 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= 80736 LenC2= 11783 LenP2D= 36880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.58D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 251 251 251 251 251 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1312.07705189161 -1312.18775035542 -0.110698463818 -1312.25666838652 -0.068918031091 -1311.57262338900 0.684044997517 -1312.37500393165 -0.802380542655 -1312.43126998462 -0.056266052965 -1312.43545573120 -0.004185746579 -1312.43558170038 -0.000125969184 -1312.43572599721 -0.000144296826 -1312.43573701777 -0.000011020566 -1312.43582485480 -0.000087837030 -1312.43582225085 0.000002603953 -1312.43582558916 -0.000003338308 -1312.43582558676 0.000000002402 -1312.43582574621 -0.000000159450 -1312.43582575143 -0.000000005220 -1312.43582575196 -0.000000000535 -1312.43582575203 -0.000000000070 -1312.43582575205 -0.000000000022 -1312.43582575 19 1.306840371030e+03 -6.601386696638e+03 2.217039027056e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132312. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 4.24D+03 5.88D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.17D+03 6.49D+00. 123 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 3.28D+00 1.69D-01. 123 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 4.38D-03 6.82D-03. 84 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 9.54D-07 7.65D-05. 14 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 6.99D-11 6.59D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 8.32D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 592 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 350.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 706.723 -7.224 230.276 -7.345 4.983 113.304 1451.411 -65.308 527.934 -26.368 22.182 183.699 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3538.300S Sun Jul 2 11:51:16 2017 -88.11667 -14.03551 -14.02642 -14.02125 -14.01363 -9.96381 -9.96119 -9.94561 -9.94459 -9.94447 -9.94417 -9.93512 -9.92573 -9.91251 -9.91186 -9.91084 -9.91082 -9.91050 -9.91027 -9.90902 -9.90820 -9.90783 -9.90715 -7.71794 -5.73955 -5.73565 -5.72935 -0.92592 -0.89042 -0.88225 -0.78982 -0.77412 -0.74357 -0.73062 -0.71378 -0.70751 -0.68158 -0.66925 -0.66562 -0.63106 -0.59395 -0.59103 -0.56303 -0.54864 -0.53711 -0.52956 -0.51741 -0.50544 -0.49108 -0.46023 -0.44436 -0.43785 -0.43221 -0.42942 -0.41507 -0.40084 -0.39732 -0.39292 -0.39061 -0.38811 -0.37927 -0.37740 -0.37678 -0.36456 -0.36211 -0.35492 -0.35178 -0.34301 -0.33176 -0.32442 -0.31465 -0.30877 -0.30425 -0.29833 -0.29730 -0.29580 -0.28903 -0.26883 -0.25675 -0.23287 -0.22885 -0.21806 -0.21025 -0.17235 -0.16944 -0.10725 -0.05663 -0.04101 -0.03754 -0.01482 -0.01017 0.01548 0.04543 0.06739 0.07425 0.08559 0.08612 0.09578 0.09907 0.10381 0.11024 0.11448 0.12151 0.12970 0.13480 0.13600 0.14101 0.14714 0.15185 0.15915 0.16316 0.16441 0.16837 0.17292 0.17360 0.18027 0.18386 0.19044 0.19398 0.19904 0.20170 0.20821 0.21694 0.21920 0.22903 0.23137 0.24976 0.26316 0.26981 0.27089 0.27269 0.28115 0.28317 0.28488 0.28914 0.29687 0.29926 0.30683 0.31006 0.31328 0.32256 0.32790 0.33126 0.33359 0.33723 0.34863 0.35284 0.35371 0.35993 0.36148 0.36438 0.37084 0.37515 0.38507 0.38734 0.38906 0.40175 0.40372 0.40729 0.40795 0.41292 0.41454 0.41714 0.42320 0.42388 0.42781 0.44132 0.44326 0.45101 0.45302 0.45817 0.46232 0.46976 0.48535 0.48854 0.49771 0.50610 0.50977 0.52084 0.53380 0.54265 0.57087 0.57544 0.58832 0.59493 0.59792 0.61045 0.61580 0.62238 0.62830 0.63486 0.65109 0.65841 0.67062 0.67592 0.68109 0.70350 0.71871 0.72775 0.74416 0.76550 0.79752 0.81362 0.83455 0.84348 0.85383 0.87869 0.89595 0.90466 0.92136 0.93114 0.94649 0.96567 0.96976 0.97092 0.98440 0.99003 1.00406 1.01123 1.02300 1.03811 1.04328 1.06735 1.08296 1.08406 1.09415 1.10740 1.12483 1.14302 1.14747 1.15381 1.17203 1.18633 1.19987 1.20796 1.26196 1.27446 1.31380 1.34096 1.35613 1.41681 1.44445 1.44979 1.47584 1.49501 1.55585 1.59508 5.08806 5.11882 5.20720 7.44323 22.28006 22.29094 22.46722 22.47507 22.54785 22.55587 22.57004 22.57524 22.58264 22.59130 22.62746 22.63721 22.64928 22.65296 22.70696 22.72037 22.77371 22.77538 31.49233 31.52761 31.55284 31.61090 191.70318 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 S N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.242133 -0.163578 -0.110408 -0.134152 0.000827 -0.403560 -0.376783 -0.386924 -0.389097 -0.398057 0.483456 -0.351917 -0.363011 -0.307391 -0.363459 0.151876 0.170679 -0.328419 0.330463 -0.351156 -0.349559 -0.297871 -0.455680 0.194004 0.226492 0.210514 0.203072 0.205302 0.210115 0.221003 0.211139 0.207698 0.225637 0.219795 0.229886 0.273248 0.246512 0.291429 0.252918 0.256777 0.266047 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S N N N N C C C C C C C C C C C C C C C C C C 0.242133 -0.163578 -0.110408 -0.134152 0.000827 0.016935 0.036803 0.028493 0.043046 0.035278 0.483456 -0.132122 -0.133126 -0.034143 -0.116947 0.151876 0.170679 -0.328419 0.330463 -0.059727 -0.096640 -0.041095 -0.189633 0.00000 3.12178112e+00 -3.35029606e-01 -1.77769626e-01 7.06722574e+02 -7.22390286e+00 2.30275987e+02 -7.34502250e+00 4.98348920e+00 1.13304055e+02 -20.0257 -6.2782 -3.4897 -0.0022 -0.0018 -0.0015 9.1543 14.5933 34.9237 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.7692 8.5688 34.9134 43.2838 66.2094 78.3287 120.2066 146.5070 183.0524 188.5226 206.9876 209.7536 247.8171 265.7820 324.1948 337.5423 348.7357 362.5489 389.3837 422.3281 431.3704 441.0365 444.8498 462.7506 483.6911 512.1024 518.1586 531.9391 546.4851 589.7216 611.3076 627.5098 629.8162 680.8718 712.1673 735.3269 739.9569 745.0811 789.8174 797.2952 801.8959 806.7541 830.4961 838.3372 846.0502 848.4021 857.0208 913.8873 915.7656 918.6999 923.5582 947.3107 961.6943 975.9479 984.2269 986.5374 1011.5372 1016.6834 1057.0496 1085.4248 1107.7158 1118.8470 1124.5172 1128.2094 1143.3772 1154.2582 1167.9429 1196.2499 1224.8173 1234.7648 1244.5111 1261.3956 1263.7421 1270.9482 1274.6029 1305.1378 1329.6349 1333.7467 1340.2042 1348.6244 1354.0799 1364.0679 1368.9846 1375.3000 1391.0104 1420.8927 1427.1608 1453.9722 1456.4404 1461.9887 1463.8760 1466.0525 1468.8436 1480.6114 1503.1140 1548.1161 1558.5589 1595.2532 1619.7265 2908.9338 2912.2478 2971.4800 2989.1476 2990.1648 3041.9807 3049.7145 3058.4117 3074.9326 3103.2228 3145.4833 3146.1581 3156.6179 3167.4350 3170.5671 3172.1433 3178.7681 3216.9909 4.3357 3.9422 5.6070 5.9236 3.4506 5.6471 5.9042 5.0124 5.0645 5.9498 3.1951 4.1624 2.5882 3.8111 5.6361 5.6737 4.5628 2.2464 3.6363 3.2205 3.4211 3.1268 3.5822 3.3305 7.3396 4.4318 3.0048 3.4659 4.7220 5.0941 4.8780 3.4331 6.9997 5.3532 5.6079 3.4967 6.0226 3.2106 1.4724 2.1863 1.9610 1.6484 1.8177 2.3536 1.5341 1.4993 5.8686 2.4569 1.5102 3.0173 5.8908 1.3260 1.3584 1.3534 1.3999 2.4989 2.6242 2.5308 1.9840 1.4652 1.4189 1.4912 2.3447 2.2425 2.2849 1.2662 1.3858 2.0322 1.9896 1.6013 1.4336 1.9110 1.3041 1.9740 1.1711 1.4020 4.4990 1.3646 1.4893 1.5615 1.5285 2.3918 1.6194 4.2843 2.2929 4.6326 3.9837 1.1483 3.3349 1.0864 9.8327 1.1324 1.0943 1.1202 2.9382 6.3438 7.2438 7.4560 6.4226 1.0719 1.0713 1.0643 1.0610 1.0611 1.0961 1.1025 1.1031 1.0914 1.0886 1.0871 1.0870 1.0881 1.0952 1.0919 1.0955 1.0975 1.0961 0.0000 0.0002 0.0040 0.0065 0.0089 0.0204 0.0503 0.0634 0.1000 0.1246 0.0807 0.1079 0.0937 0.1586 0.3490 0.3809 0.3269 0.1740 0.3248 0.3384 0.3751 0.3583 0.4177 0.4202 1.0117 0.6848 0.4753 0.5778 0.8309 1.0438 1.0740 0.7965 1.6359 1.4621 1.6758 1.1140 1.9429 1.0501 0.5412 0.8188 0.7429 0.6321 0.7386 0.9746 0.6470 0.6358 2.5396 1.2090 0.7462 1.5004 2.9604 0.7011 0.7402 0.7595 0.7990 1.4330 1.5820 1.5413 1.3061 1.0171 1.0258 1.0999 1.7469 1.6818 1.7599 0.9940 1.1138 1.7134 1.7586 1.4384 1.3082 1.7915 1.2271 1.8787 1.1210 1.4070 4.6863 1.4302 1.5761 1.6733 1.6512 2.6221 1.7882 4.7745 2.6140 5.5106 4.7807 1.4302 4.1679 1.3682 12.4146 1.4340 1.3910 1.4469 3.9112 8.9579 10.3673 11.1793 9.9276 5.3439 5.3534 5.5370 5.5853 5.5897 5.9761 6.0418 6.0795 6.0797 6.1766 6.3371 6.3394 6.3881 6.4738 6.4669 6.4950 6.5337 6.6835 0.2929 0.6530 0.2622 2.1223 2.4504 0.3988 0.0618 0.3375 0.0924 1.0540 1.0963 1.4194 14.9285 1.1939 1.3866 7.2183 4.6180 7.3330 2.6170 3.2148 8.5403 3.8018 2.0534 21.5831 11.9124 4.2655 33.9497 19.3408 6.8618 6.0271 16.4141 13.3112 6.4886 0.6063 4.9470 4.6899 22.4129 1.1364 19.6428 12.8460 2.6129 4.0557 47.2975 6.8341 42.6614 68.6924 19.2571 9.0143 27.8061 70.5775 4.6136 4.5952 4.1128 0.0336 3.1054 1.7028 9.6745 32.2215 7.9953 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