Gaussian 09 GINC-KIMIK2068 CBGUSER 000269962 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.2548999999998 0 1 AuxInfo=1/0/N:16,9,25,18,26,17,14,23,24,13,15,11,10,12,8,20,6,21,7,5,19,22,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.1/rA:43O1NNN2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s6s7;s2;s6;s5;s3s10;s7;s8;s11s12;s9;s13;s14s17;s3;s19;s4s20;s1s4s19;s20;s21;s23;s24s25;s9;s9;s10;s11;s13;s14;s15;s16;s16;s16;s3;s17;s18;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18757.inp" -scrdir="/scratch/" chk=000269962.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269962 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 16 17 17 18 19 19 20 20 21 23 23 24 24 25 25 26 22 5 7 9 12 19 37 21 22 6 11 8 10 8 13 14 16 27 28 12 29 15 30 15 17 31 18 32 33 34 35 36 18 38 39 20 22 21 23 24 25 40 26 41 26 42 43 1.1993 1.4106 1.4209 1.4764 1.4506 1.3181 1.0324 1.38 1.3689 1.4447 1.4037 1.4504 1.3911 1.4372 1.4017 1.3974 1.5259 1.1155 1.115 1.401 1.0909 1.3896 1.087 1.4133 1.3923 1.0851 1.3931 1.0887 1.0914 1.0966 1.0984 1.0979 1.4095 1.0908 1.0889 1.4092 1.6691 1.462 1.4119 1.4205 1.3777 1.0904 1.3758 1.089 1.4264 1.0861 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 5 5 7 12 12 19 21 2 2 6 5 5 8 2 2 8 6 6 7 2 2 2 16 16 27 6 6 12 5 5 15 3 3 10 7 7 17 8 8 18 11 11 12 9 9 9 34 34 35 13 13 18 14 14 17 3 3 20 19 19 21 4 4 20 1 1 4 20 20 25 21 21 26 23 23 26 24 24 25 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 7 9 9 19 37 37 22 6 11 11 8 10 10 8 13 13 7 14 14 16 27 28 27 28 28 12 29 29 15 30 30 10 15 15 17 31 31 18 32 32 12 33 33 34 35 36 35 36 36 18 38 38 17 39 39 20 22 22 21 23 23 20 24 24 4 19 19 25 40 40 26 41 41 26 42 42 25 43 43 108.1772 125.308 125.2312 125.7922 115.7666 118.441 109.5503 108.8436 129.8458 121.2851 106.9568 119.9817 133.0614 108.8385 129.6449 121.4942 107.0571 133.2814 119.6614 111.9934 108.371 108.5683 110.5357 110.6006 106.5874 117.8316 120.8304 121.338 118.0247 121.0978 120.8772 119.5719 118.0668 122.3438 117.3628 121.371 121.2662 118.6616 120.2811 121.0573 120.5304 119.7158 119.7523 111.1891 111.8124 111.9381 107.4216 107.4657 106.7476 121.67 119.3985 118.9314 121.1487 119.7623 119.089 135.6595 120.1273 104.212 106.5366 133.9769 119.4736 114.0556 126.3415 119.6025 136.599 117.7592 105.6417 119.5984 119.3684 121.0324 118.6356 118.7842 122.58 120.6753 120.7297 118.5948 122.0067 119.9212 118.072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 7 7 9 9 5 5 9 9 5 5 5 7 7 7 19 19 37 37 12 12 37 37 22 22 21 21 2 2 11 11 2 2 6 6 5 5 10 10 5 5 8 8 2 2 13 13 2 2 8 8 6 6 7 7 2 2 2 27 27 27 28 28 28 6 6 29 29 5 5 30 30 3 3 10 10 7 7 31 31 8 8 32 32 13 13 38 38 3 3 22 22 3 3 20 20 19 19 23 23 19 19 21 21 4 4 20 20 20 20 40 40 21 21 41 41 23 23 42 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 5 5 5 5 7 7 7 7 9 9 9 9 9 9 12 12 12 12 19 19 19 19 21 21 22 22 6 6 6 6 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 6 11 6 11 8 13 8 13 16 27 28 16 27 28 10 15 10 15 20 22 20 22 20 24 1 19 8 10 8 10 15 30 15 30 7 14 7 14 12 29 12 29 6 14 6 14 17 31 17 31 18 32 18 32 34 35 36 34 35 36 34 35 36 3 15 3 15 12 33 12 33 11 33 11 33 18 38 18 38 17 39 17 39 14 39 14 39 21 23 21 23 1 4 1 4 4 24 4 24 25 40 25 40 26 41 26 41 26 42 26 42 25 43 25 43 24 43 24 43 3.5626 -178.2922 171.1401 -10.7147 -3.5078 178.2224 -171.0972 10.633 -82.0512 155.756 40.3592 83.4585 -38.7343 -154.1311 -61.3801 120.1079 118.4757 -60.0362 -1.7585 177.7781 178.3892 -2.0742 0.3213 -179.4754 179.6246 -0.555 -2.253 177.6981 179.4133 -0.6356 -177.6038 2.5796 0.3421 -179.4745 0.0943 -179.8224 -179.8477 0.2356 0.4993 -179.5853 -179.5647 0.3507 2.0818 -177.988 -179.4805 0.4497 177.7582 -2.2515 -0.3213 179.6689 179.6147 -0.3581 -0.2936 179.7336 -179.6198 -59.5522 60.1707 -58.6713 61.3963 -178.8808 59.1347 179.2024 -61.0747 -178.5534 -0.1076 1.5316 179.9774 0.0565 -179.5036 179.8735 0.3134 178.2882 -2.1519 -0.18 179.38 0.0546 -179.9969 -179.9357 0.0129 0.0338 -179.9475 -179.9937 0.0251 0.0905 -179.9281 -179.8582 0.1231 179.1604 -2.2087 -0.4262 178.2047 0.8187 -179.0418 -179.5154 0.6241 0.1248 179.9364 -178.7435 1.0681 -179.3648 0.3134 -0.8724 178.8058 179.2101 -0.6102 -0.5763 179.6033 0.2063 -179.9476 -179.4664 0.3797 -0.0973 -179.9587 179.7158 -0.1456 0.2993 -179.8368 -179.55 0.3139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 255 258 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 43 43 43 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= 18145 NPrTT= 94125 LenC2= 15187 LenP2D= 47629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.96D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00390 0.00424 0.00573 0.00759 0.01427 0.01619 0.01666 0.01671 0.01703 0.01739 0.01769 0.01773 0.01808 0.01871 0.01876 0.01947 0.01997 0.02010 0.02034 0.02063 0.02079 0.02081 0.02084 0.02124 0.02126 0.02134 0.02144 0.02146 0.02153 0.02159 0.02176 0.02219 0.02560 0.02760 0.03843 0.04079 0.05314 0.05365 0.05576 0.05653 0.09570 0.12817 0.12910 0.15894 0.15969 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16012 0.16024 0.16058 0.16082 0.18087 0.21998 0.22020 0.22109 0.22432 0.22473 0.22606 0.23054 0.23606 0.24069 0.24497 0.24581 0.24857 0.24902 0.24977 0.24993 0.25058 0.25239 0.27079 0.29747 0.31621 0.32047 0.32149 0.33849 0.33903 0.34008 0.34114 0.34206 0.34538 0.34660 0.34726 0.34736 0.34934 0.34952 0.34971 0.35003 0.35184 0.35200 0.35307 0.35501 0.35982 0.37712 0.37976 0.40408 0.40868 0.41173 0.41946 0.42046 0.42234 0.42374 0.42547 0.42797 0.42956 0.45031 0.45206 0.45480 0.45901 0.46334 0.46876 0.47198 0.48075 0.48194 0.48629 0.53217 0.63528 0.89575 RFO step: Lambda=-1.61103780D-07. 1 2 0.00110401 0.00000070 0.00000031 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.40947 2.64809 2.66948 2.78002 2.68706 2.53139 1.97669 2.63059 2.59375 2.72565 2.67121 2.75397 2.65983 2.71677 2.66676 2.67170 2.91919 2.08775 2.08820 2.67494 2.06509 2.65523 2.06725 2.70010 2.66825 2.06895 2.66591 2.07057 2.07103 2.08810 2.08601 2.08625 2.68967 2.07037 2.06907 2.67734 2.99851 2.79917 2.70140 2.69041 2.64455 2.06853 2.65179 2.06680 2.71471 2.06847 2.07272 1.89559 2.19514 2.19085 2.32629 2.04776 1.90802 1.83398 1.90264 2.26272 2.11759 1.86304 2.09479 2.32532 1.90160 2.25627 2.12530 1.86175 2.33330 2.08814 1.97308 1.88571 1.88881 1.92589 1.92673 1.85949 2.07000 2.11009 2.10167 2.06010 2.12778 2.09530 2.12771 2.04392 2.11064 2.05157 2.12852 2.10309 2.07521 2.10816 2.09981 2.11298 2.08993 2.08016 1.92274 1.93664 1.93827 1.88982 1.88916 1.88567 2.11905 2.08129 2.08285 2.10708 2.09192 2.08418 2.46008 1.97403 1.84888 1.80274 2.37498 2.10332 2.02556 2.18635 2.07108 2.30408 2.06567 1.91343 2.07945 2.11502 2.08837 2.07968 2.07884 2.12460 2.09850 2.09835 2.08633 2.13376 2.07872 2.07067 0.01465 3.13304 3.09802 -0.06678 -0.01777 3.13114 -3.10132 0.04760 -1.53918 2.60753 0.60057 1.53460 -0.60188 -2.60884 -0.44198 2.74514 2.64239 -0.45368 -0.14195 3.02519 3.05351 -0.06254 0.01410 -3.10588 3.12259 -0.01810 -0.00594 3.12701 -3.12662 0.00633 -3.12335 0.02201 -0.00743 3.13792 -0.00481 3.13945 -3.13613 0.00813 0.00963 -3.07499 3.13986 0.05525 0.01381 -3.13000 -3.13446 0.00492 3.12805 -0.01603 -0.00539 3.13372 3.13730 -0.00747 -0.00135 3.13706 -3.13442 -1.04178 1.05590 -1.02054 1.07210 -3.11341 1.03029 3.12293 -1.06259 -3.11876 -0.02441 -0.03385 3.06049 -0.00736 -3.13171 3.13055 0.00619 3.12028 -0.03845 0.02374 -3.13499 0.00250 -3.14031 -3.13665 0.00373 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0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00004 0.00005 0.00001 -0.00020 -0.00002 -0.00040 -0.00022 0.00009 0.00009 -0.00012 -0.00012 0.00014 0.00014 -0.00004 -0.00004 0.00001 -0.00009 0.00009 -0.00001 0.00000 0.00004 0.00001 0.00005 0.00000 -0.00004 0.00010 0.00006 -0.00096 -0.00098 -0.00034 -0.00037 0.00021 0.00096 -0.00022 0.00054 0.00008 0.00029 0.00010 0.00031 -0.00033 -0.00054 -0.00035 -0.00056 0.00014 0.00009 -0.00009 -0.00014 0.00017 0.00010 0.00038 0.00030 -0.00009 -0.00009 -0.00004 -0.00003 0.00005 0.00005 0.00012 0.00012 -0.00005 0.00012 0.00007 -0.00003 -0.00007 0.00016 0.00006 0.00000 0.00012 0.00002 -0.00006 -0.00003 -0.00007 0.00002 -0.00005 -0.00007 0.00003 0.00004 0.00001 -0.00002 -0.00005 -0.00005 -0.00003 0.00004 -0.00004 -0.00005 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00007 -0.00002 -0.00002 0.00001 0.00009 0.00009 -0.00004 -0.00002 -0.00011 -0.00002 -0.00013 -0.00001 -0.00003 -0.00004 -0.00001 -0.00001 0.00003 -0.00007 0.00002 -0.00014 0.00014 0.00000 -0.00003 0.00006 -0.00003 0.00003 0.00002 -0.00005 -0.00002 0.00004 -0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00003 -0.00010 0.00006 0.00001 -0.00008 0.00007 0.00007 0.00000 -0.00007 0.00001 -0.00007 0.00006 0.00002 -0.00004 0.00002 0.00004 -0.00001 -0.00003 0.00011 0.00002 -0.00001 -0.00005 -0.00002 -0.00005 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00007 -0.00008 0.00009 0.00001 -0.00010 -0.00005 0.00009 -0.00004 -0.00001 -0.00001 0.00002 0.00011 -0.00007 -0.00004 0.00007 -0.00004 -0.00003 -0.00003 0.00008 -0.00004 -0.00001 0.00004 -0.00002 -0.00071 -0.00047 -0.00158 -0.00134 0.00064 0.00045 0.00151 0.00131 -0.00026 -0.00027 -0.00029 -0.00127 -0.00128 -0.00130 -0.00060 -0.00071 -0.00002 -0.00014 0.00097 0.00067 0.00044 0.00014 0.00044 0.00028 -0.00005 -0.00083 0.00050 0.00027 0.00028 0.00005 -0.00037 -0.00013 -0.00010 0.00014 -0.00010 -0.00028 0.00017 -0.00001 0.00002 0.00029 -0.00027 -0.00001 -0.00032 -0.00018 -0.00015 0.00000 0.00020 0.00007 -0.00002 -0.00015 0.00021 0.00018 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00004 0.00004 0.00005 0.00000 -0.00017 -0.00005 -0.00044 -0.00032 0.00007 0.00010 -0.00016 -0.00013 0.00012 0.00009 0.00000 -0.00003 0.00001 -0.00011 0.00015 0.00002 -0.00002 0.00002 0.00001 0.00006 0.00001 -0.00004 0.00013 0.00008 -0.00093 -0.00082 -0.00065 -0.00053 0.00052 0.00118 0.00033 0.00099 0.00019 0.00034 0.00009 0.00025 -0.00040 -0.00054 -0.00026 -0.00040 0.00009 0.00004 -0.00008 -0.00012 0.00012 0.00011 0.00026 0.00025 -0.00007 -0.00009 -0.00002 -0.00005 0.00005 0.00008 0.00006 0.00009 2.40942 2.64821 2.66955 2.77998 2.68699 2.53155 1.97675 2.63059 2.59388 2.72566 2.67115 2.75393 2.65976 2.71679 2.66672 2.67163 2.91922 2.08779 2.08821 2.67492 2.06504 2.65518 2.06722 2.70013 2.66821 2.06891 2.66587 2.07055 2.07101 2.08806 2.08598 2.08622 2.68960 2.07036 2.06905 2.67736 2.99860 2.79925 2.70136 2.69039 2.64444 2.06851 2.65166 2.06679 2.71468 2.06843 2.07271 1.89559 2.19517 2.19078 2.32631 2.04762 1.90816 1.83398 1.90261 2.26278 2.11757 1.86307 2.09481 2.32527 1.90158 2.25631 2.12528 1.86178 2.33327 2.08813 1.97308 1.88570 1.88879 1.92590 1.92671 1.85952 2.07004 2.10999 2.10172 2.06011 2.12770 2.09537 2.12779 2.04392 2.11057 2.05159 2.12845 2.10315 2.07523 2.10812 2.09983 2.11301 2.08992 2.08012 1.92285 1.93666 1.93826 1.88976 1.88914 1.88562 2.11905 2.08132 2.08281 2.10708 2.09192 2.08419 2.46010 1.97410 1.84880 1.80283 2.37499 2.10322 2.02551 2.18644 2.07104 2.30407 2.06567 1.91345 2.07957 2.11495 2.08833 2.07975 2.07880 2.12457 2.09846 2.09843 2.08629 2.13375 2.07876 2.07064 0.01394 3.13257 3.09644 -0.06812 -0.01713 3.13159 -3.09981 0.04891 -1.53944 2.60726 0.60028 1.53333 -0.60316 -2.61014 -0.44258 2.74442 2.64237 -0.45382 -0.14098 3.02587 3.05394 -0.06239 0.01454 -3.10560 3.12254 -0.01894 -0.00544 3.12728 -3.12634 0.00639 -3.12371 0.02188 -0.00753 3.13805 -0.00491 3.13917 -3.13596 0.00812 0.00965 -3.07470 3.13959 0.05523 0.01348 -3.13018 -3.13460 0.00492 3.12825 -0.01596 -0.00541 3.13356 3.13752 -0.00729 -0.00133 3.13704 -3.13441 -1.04176 1.05586 -1.02054 1.07212 -3.11344 1.03032 3.12298 -1.06258 -3.11893 -0.02446 -0.03429 3.06018 -0.00729 -3.13161 3.13039 0.00606 3.12041 -0.03836 0.02375 -3.13502 0.00251 -3.14042 -3.13650 0.00375 -0.00149 3.14023 -3.13988 0.00184 0.00091 -3.14081 -3.13934 0.00213 -3.12586 -0.05812 -0.00843 3.05931 0.00158 -3.14011 -3.12347 0.01803 -0.00298 3.11866 -3.08513 0.03651 -3.08031 0.03291 -0.02216 3.09106 3.09736 -0.03162 -0.02227 3.13194 -0.00580 3.13392 -3.11946 0.02026 -0.00542 -3.13883 3.12321 -0.01020 0.02038 -3.12935 -3.11935 0.01410 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000017 0.005061 0.001104 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.747445e-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 R45 R46 R47 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 16 17 17 18 19 19 20 20 21 23 23 24 24 25 25 26 22 5 7 9 12 19 37 21 22 6 11 8 10 8 13 14 16 27 28 12 29 15 30 15 17 31 18 32 33 34 35 36 18 38 39 20 22 21 23 24 25 40 26 41 26 42 43 1.275 1.4013 1.4126 1.4711 1.4219 1.3396 1.046 1.3921 1.3726 1.4424 1.4135 1.4573 1.4075 1.4377 1.4112 1.4138 1.5448 1.1048 1.105 1.4155 1.0928 1.4051 1.0939 1.4288 1.412 1.0948 1.4107 1.0957 1.0959 1.105 1.1039 1.104 1.4233 1.0956 1.0949 1.4168 1.5867 1.4813 1.4295 1.4237 1.3994 1.0946 1.4033 1.0937 1.4366 1.0946 1.0968 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 5 5 7 12 12 19 21 2 2 6 5 5 8 2 2 8 6 6 7 2 2 2 16 16 27 6 6 12 5 5 15 3 3 10 7 7 17 8 8 18 11 11 12 9 9 9 34 34 35 13 13 18 14 14 17 3 3 20 19 19 21 4 4 20 1 1 4 20 20 25 21 21 26 23 23 26 24 24 25 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 7 9 9 19 37 37 22 6 11 11 8 10 10 8 13 13 7 14 14 16 27 28 27 28 28 12 29 29 15 30 30 10 15 15 17 31 31 18 32 32 12 33 33 34 35 36 35 36 36 18 38 38 17 39 39 20 22 22 21 23 23 20 24 24 4 19 19 25 40 40 26 41 41 26 42 42 25 43 43 108.6096 125.7722 125.5264 133.2865 117.3277 109.3215 105.0795 109.0133 129.6443 121.3292 106.7441 120.0226 133.2309 108.9534 129.2746 121.7706 106.6701 133.688 119.6417 113.0489 108.0434 108.221 110.3455 110.3933 106.5409 118.6024 120.8995 120.4168 118.0351 121.9129 120.0517 121.909 117.108 120.9307 117.5464 121.9553 120.4981 118.9009 120.7884 120.3104 121.0646 119.744 119.1842 110.165 110.9613 111.0546 108.2786 108.241 108.0407 121.4126 119.2492 119.3382 120.727 119.8581 119.4149 140.9524 113.1034 105.9329 103.2893 136.0763 120.5116 116.0561 125.2686 118.6641 132.0142 118.3543 109.6315 119.1439 121.1818 119.6546 119.1569 119.1086 121.7304 120.2351 120.2266 119.5382 122.2557 119.1021 118.6406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 7 7 9 9 5 5 9 9 5 5 5 7 7 7 19 19 37 37 12 12 37 37 22 22 21 21 2 2 11 11 2 2 6 6 5 5 10 10 5 5 8 8 2 2 13 13 2 2 8 8 6 6 7 7 2 2 2 27 27 27 28 28 28 6 6 29 29 5 5 30 30 3 3 10 10 7 7 31 31 8 8 32 32 13 13 38 38 3 3 22 22 3 3 20 20 19 19 23 23 19 19 21 21 4 4 20 20 20 20 40 40 21 21 41 41 23 23 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 5 5 5 5 7 7 7 7 9 9 9 9 9 9 12 12 12 12 19 19 19 19 21 21 22 22 6 6 6 6 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 6 11 6 11 8 13 8 13 16 27 28 16 27 28 10 15 10 15 20 22 20 22 20 24 1 19 8 10 8 10 15 30 15 30 7 14 7 14 12 29 12 29 6 14 6 14 17 31 17 31 18 32 18 32 34 35 36 34 35 36 34 35 36 3 15 3 15 12 33 12 33 11 33 11 33 18 38 18 38 17 39 17 39 14 39 14 39 21 23 21 23 1 4 1 4 4 24 4 24 25 40 25 40 26 41 26 41 26 42 26 42 25 43 25 43 24 43 24 0.8394 179.5101 177.5033 -3.8261 -1.0184 179.4014 -177.6925 2.7273 -88.1883 149.4007 34.4103 87.926 -34.485 -149.4755 -25.3236 157.2848 151.3979 -25.9937 -8.1331 173.3307 174.9531 -3.583 0.8077 -177.9538 178.9112 -1.0373 -0.3403 179.1645 -179.142 0.3629 -178.9545 1.2609 -0.4259 179.7895 -0.2755 179.8773 -179.6871 0.4657 0.5517 -176.1838 179.901 3.1654 0.7912 -179.336 -179.591 0.2819 179.2241 -0.9183 -0.309 179.5487 179.7542 -0.4281 -0.0774 179.7403 -179.589 -59.6896 60.4983 -58.4725 61.427 -178.3851 59.031 178.9304 -60.8816 -178.6916 -1.3984 -1.9397 175.3534 -0.4217 -179.434 179.3671 0.3548 178.7791 -2.2032 1.3604 -179.6219 0.143 -179.9267 -179.7168 0.2134 -0.0841 179.9206 -179.9027 0.102 0.0518 -179.9528 -179.8784 0.1169 -179.0452 -3.2835 -0.4455 175.3163 0.061 -179.9826 -178.9801 0.9764 -0.1815 178.6662 -176.7699 2.0777 -176.4657 1.9167 -1.2547 177.1277 177.4605 -1.8143 -1.2715 179.4537 -0.3389 179.5541 -178.7464 1.1466 -0.3067 -179.8365 178.9483 -0.5815 1.1649 -179.3032 -178.7288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2548999999998 AuxInfo=1/0/N:16,9,25,18,26,17,14,23,24,13,15,11,10,12,8,20,6,21,7,5,19,22,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.1/rA:43O1NNN2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s6s7;s2;s6;s5;s3s10;s7;s8;s11s12;s9;s13;s14s17;s3;s19;s4s20;s1s4s19;s20;s21;s23;s24s25;s9;s9;s10;s11;s13;s14;s15;s16;s16;s16;s3;s17;s18;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.488274 0.000000 2.890381 5.608198 0.000000 2.387055 8.824718 3.651250 0.000000 7.098924 1.410636 4.216893 7.502146 0.000000 6.528943 2.322357 3.723056 6.738089 1.444656 0.000000 8.848242 1.420880 6.025450 8.980942 2.293324 2.322094 0.000000 7.766684 2.324489 5.060307 7.802042 2.326569 1.450406 1.437204 0.000000 9.573658 1.476364 6.710718 9.969605 2.564552 3.745908 2.572707 3.746306 0.000000 5.181003 3.631128 2.464379 5.409639 2.455743 1.391084 3.698132 2.606532 4.980944 0.000000 6.513590 2.549068 3.739487 7.139261 1.403716 2.482660 3.670564 3.665320 3.173021 2.868795 0.000000 4.338189 4.158846 1.450638 4.891885 2.767157 2.391179 4.637734 3.807609 5.276778 1.401007 2.433870 0.000000 10.172403 2.554430 7.383052 10.214858 3.666658 3.660498 1.401699 2.476922 3.176458 4.997226 5.010696 6.018058 0.000000 8.236313 3.638956 5.770188 8.067790 3.709901 2.614455 2.450703 1.397378 4.985176 3.358234 5.009745 4.724438 2.861073 0.000000 5.147312 3.754525 2.455837 5.883812 2.394630 2.806832 4.638373 4.226687 4.547725 2.465567 1.389565 1.413333 6.033877 5.406687 0.000000 10.051335 2.489065 7.210983 10.168841 3.327774 4.434361 3.346234 4.439563 1.525922 5.589414 3.769152 5.823083 3.794046 5.601083 5.060804 0.000000 10.494900 3.757857 7.845531 10.378319 4.631369 4.213549 2.386883 2.792472 4.552416 5.383321 6.029715 6.595272 1.392291 2.441042 6.874876 5.087569 0.000000 9.625337 4.178913 7.152212 9.403741 4.652507 3.814936 2.776926 2.400167 5.294619 4.719270 6.033406 6.058010 2.446574 1.393102 6.616844 5.855492 1.409476 0.000000 2.467558 6.478929 1.318110 2.427345 5.123805 4.460682 6.752509 5.671686 7.615636 3.140875 4.752992 2.465429 8.057702 6.188112 3.516834 7.939756 8.387606 7.568676 0.000000 3.537764 6.669174 2.525937 2.384698 5.425557 4.651074 6.784149 5.671006 7.815490 3.471378 5.254982 3.180352 7.996075 6.035943 4.219527 7.924960 8.217434 7.350343 1.409234 0.000000 3.437279 8.127427 3.613490 1.380025 6.885416 6.074759 8.195842 7.031992 9.272979 4.856056 6.671530 4.542081 9.369900 7.254687 5.563061 9.339319 9.497374 8.539971 2.301358 1.462008 0.000000 1.199298 8.095352 2.594572 1.368946 6.723997 6.056240 8.366412 7.238926 9.220023 4.695022 6.254303 3.986104 9.662722 7.646372 4.929708 9.568709 9.930554 9.026709 1.669095 2.434497 2.245629 0.000000 4.921230 6.040301 3.333900 3.686526 4.966151 4.189452 6.042910 5.007746 7.152710 3.329855 5.024241 3.393793 7.155993 5.339880 4.304120 7.083284 7.351424 6.550581 2.596671 1.411928 2.482403 3.843615 0.000000 4.788074 8.870333 4.922163 2.499153 7.735200 6.883793 8.820944 7.668430 9.995438 5.798293 7.639796 5.667984 9.887322 7.748950 6.657496 9.899236 9.910467 8.926997 3.642252 2.491420 1.420525 3.620420 2.858518 0.000000 5.891060 6.998744 4.673592 4.185944 6.072314 5.276909 6.863505 5.860887 8.060499 4.567582 6.228092 4.759497 7.824828 5.992686 5.613914 7.807109 7.885416 7.053612 3.784636 2.411039 2.812794 4.726532 1.377691 2.451036 0.000000 5.825599 8.365506 5.318763 3.711359 7.372686 6.531834 8.225620 7.149879 9.447084 5.659335 7.432604 5.731542 9.187782 7.182647 6.656196 9.208272 9.175169 8.249914 4.182571 2.802790 2.404936 4.626953 2.436770 1.375752 1.426419 0.000000 10.465960 2.112364 7.605467 10.896958 3.413945 4.414242 2.749675 4.107303 1.115499 5.728263 4.162735 6.164047 2.881702 5.176603 5.521019 2.183343 4.257056 5.221371 8.534202 8.738771 10.198258 10.135480 8.056269 10.907051 8.931992 10.329837 0.000000 9.372205 2.114547 6.592039 9.994666 2.755582 4.117660 3.420553 4.418868 1.115016 5.186907 2.897824 5.219788 4.158379 5.735673 4.268650 2.183803 5.517960 6.178839 7.606149 7.974608 9.422668 9.137981 7.473674 10.256723 8.488499 9.829265 1.788226 0.000000 5.009401 4.485363 2.704632 5.020839 3.453653 2.163477 4.262456 2.943054 5.900708 1.090896 3.959624 2.177756 5.419935 3.230034 3.455712 6.490769 5.535916 4.620399 3.044123 3.223424 4.455897 4.444050 3.162131 5.334055 4.283558 5.241841 6.567343 6.190455 0.000000 7.256009 2.873381 4.614009 7.968385 2.174451 3.473043 4.205404 4.499174 2.961804 3.955805 1.087015 3.424652 5.426142 5.884198 2.159362 3.468617 6.590578 6.785389 5.631684 6.148602 7.532057 7.063604 5.906815 8.486850 7.060931 8.265301 3.968819 2.383497 5.046633 0.000000 11.015585 2.878297 8.178563 11.115840 4.199820 4.493990 2.173888 3.466287 2.966754 5.871913 5.425808 6.768632 1.085101 3.946166 6.592689 3.501770 2.164291 3.433683 8.908266 8.870577 10.268957 10.532945 8.007673 10.787604 8.667620 10.058050 2.365486 3.961717 6.392763 5.640273 0.000000 7.657356 4.485601 5.437889 7.382885 4.267947 2.942988 3.443022 2.161493 5.898804 3.224261 5.425610 4.623222 3.949735 1.088668 5.554345 6.493265 3.431855 2.165819 5.701468 5.505558 6.602886 7.038624 4.921088 7.073985 5.533068 6.590839 6.176829 6.570450 2.747541 6.398738 5.034822 0.000000 4.913058 4.679296 2.658650 5.852171 3.389874 3.897734 5.670895 5.316730 5.270670 3.443209 2.150675 2.172429 7.055183 6.493131 1.091354 5.694926 7.943769 7.708018 3.665353 4.502171 5.699285 4.836355 4.785016 6.849770 6.072429 6.983719 6.270883 4.822075 4.343245 2.488453 7.550411 6.604685 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2.500688 8.299665 7.211531 9.294207 7.951220 10.797645 5.924156 8.307232 5.912557 10.371872 7.829091 7.201491 11.202820 10.248447 9.067052 3.620105 2.498837 1.423704 3.577378 2.890357 0.000000 5.959988 7.907675 4.832314 4.250676 6.958922 5.746992 7.512816 6.180387 9.275629 4.744597 7.309460 5.217761 8.432995 5.881558 6.529792 9.568202 8.186260 7.000449 3.829390 2.439358 2.863739 4.716018 1.399436 2.486888 0.000000 5.876023 9.182903 5.415306 3.748494 8.149004 6.963550 8.846024 7.490534 10.548092 5.828124 8.362806 6.100211 9.801551 7.194741 7.425699 10.874696 9.547728 8.325120 4.194466 2.819017 2.437786 4.603490 2.459019 1.403269 1.436560 0.000000 10.078367 2.095611 7.562450 11.045247 3.373727 4.370018 2.715344 4.065379 1.104792 5.695487 4.125250 6.154740 2.851565 5.144518 5.493916 2.189433 4.239377 5.202951 8.633475 9.154174 10.599234 9.993357 8.828326 11.556477 9.964429 11.259285 0.000000 8.889714 2.098070 6.539243 10.129447 2.715274 4.071064 3.385073 4.377893 1.105028 5.148829 2.856478 5.205539 4.127880 5.707375 4.238528 2.190220 5.502651 6.164961 7.739479 8.475781 9.862888 8.967694 8.389821 10.956868 9.650477 10.846653 1.771098 0.000000 5.109211 4.495210 2.733461 5.027572 3.466096 2.180618 4.284377 2.970004 5.912065 1.092798 3.972922 2.182708 5.458699 3.274802 3.464111 6.638181 5.595961 4.683027 2.919583 2.934747 4.317607 4.406887 2.708452 5.168733 3.927083 4.992701 6.530725 6.147131 0.000000 6.774482 2.889895 4.601906 8.178284 2.197654 3.490811 4.219542 4.522956 2.968975 3.975464 1.093942 3.456791 5.441154 5.925277 2.170362 3.517424 6.631134 6.837677 5.871921 6.797583 8.078560 6.952924 6.986908 9.280358 8.335332 9.373841 3.953769 2.368457 5.066609 0.000000 10.876575 2.889627 8.217209 11.368107 4.208917 4.516501 2.196720 3.489519 2.959833 5.912016 5.436610 6.825667 1.094844 3.974820 6.622846 3.487159 2.182082 3.463865 9.029349 9.203222 10.665393 10.527796 8.553586 11.384851 9.454589 10.831319 2.362861 3.950305 6.440311 5.658989 0.000000 7.879960 4.507298 5.523392 7.494530 4.301226 2.983418 3.465895 2.187527 5.920856 3.278299 5.473044 4.691284 3.975715 1.095700 5.613048 6.632947 3.456535 2.179673 5.644507 5.257144 6.527407 7.101764 4.392291 6.937960 5.011210 6.271609 6.151636 6.551534 2.807626 6.455706 5.070441 0.000000 4.367346 4.695008 2.629712 5.979939 3.415446 3.919576 5.689314 5.345276 5.282503 3.457423 2.168714 2.183981 7.080567 6.540831 1.095940 5.790704 7.995736 7.769777 3.911714 5.097786 6.139420 4.686803 5.717042 7.461573 7.093986 7.848620 6.248106 4.799376 4.356358 2.496649 7.580973 6.669619 0.000000 10.682380 3.460449 8.231030 11.711397 4.366469 5.577312 4.365682 5.576635 2.187264 6.742659 4.630512 6.896468 4.606013 6.739731 5.971626 1.104973 5.954261 6.889536 9.318772 9.861697 11.291210 10.642242 9.534192 12.249263 10.654629 11.950425 2.521980 2.526374 7.692684 4.096298 4.055773 7.685654 6.482302 0.000000 10.348717 2.795528 7.726212 11.027357 3.811596 4.672791 3.236684 4.388615 2.196562 5.910297 4.512855 6.362103 3.359337 5.376357 5.768491 1.103869 4.564249 5.438752 8.645371 8.954986 10.419868 10.099066 8.410056 11.232134 9.407507 10.769214 2.552284 3.110426 6.719524 4.394025 2.996864 6.326078 6.498506 1.790142 0.000000 9.191176 2.803108 6.726195 10.109637 3.245138 4.400211 3.826841 4.689795 2.197836 5.389145 3.386825 5.448255 4.506835 5.929422 4.583668 1.103994 5.771180 6.379381 7.752657 8.262733 9.671716 9.083630 7.953621 10.617618 9.080705 10.342431 3.110646 2.551098 6.352700 3.036166 4.371721 6.727139 5.112789 1.789819 1.786660 0.000000 2.112063 6.157491 1.046019 3.699573 4.762577 4.513151 6.746618 5.911406 7.115981 3.360427 4.008763 2.117000 8.140907 6.732853 2.622095 7.756572 8.726576 8.116169 1.953404 3.359726 4.076231 2.357308 4.429418 5.483330 5.719129 6.143592 7.985499 6.791333 3.697870 4.704373 8.875591 6.469646 2.408260 8.588579 8.283313 7.135106 0.000000 11.615594 4.699555 9.005622 11.642673 5.685726 5.341567 3.410424 3.916748 5.280277 6.527972 7.080810 7.760975 2.169268 3.447691 7.993630 5.774696 1.095595 2.180417 9.519686 9.361806 10.739326 11.044183 8.469954 11.195616 9.072252 10.432246 4.794571 6.250388 6.654092 7.585735 2.502973 4.350566 9.057886 6.454138 5.087758 6.493105 9.820846 0.000000 10.361924 5.296120 7.935733 9.983605 5.726705 4.789322 3.901386 3.427714 6.396061 5.546995 7.101728 6.944204 3.454565 2.174164 7.610592 7.007487 2.180682 1.094903 8.140063 7.721562 8.965629 9.609382 6.728502 9.235142 7.120502 8.395348 6.240510 7.253497 5.272347 7.899854 4.354539 2.508826 8.704755 7.920265 6.421517 7.424541 8.853499 2.497856 0.000000 5.474773 5.767341 3.466193 4.639214 4.809030 3.639697 5.479925 4.206142 7.122330 2.729430 5.226166 3.371154 6.520151 4.223408 4.612210 7.453030 6.499077 5.485099 3.017250 2.205006 3.527875 4.451135 1.094619 3.984552 2.161583 3.450367 7.837636 7.491806 2.119804 6.260276 7.503233 3.587302 5.335979 8.538928 7.355570 6.991983 4.492605 7.480221 5.884299 0.000000 5.184277 10.519901 5.788048 2.765664 9.330098 8.261771 10.366716 9.018818 11.843686 6.949358 9.276545 6.858262 11.448113 8.879788 8.115062 12.258048 11.309229 10.107067 4.448885 3.492168 2.176715 4.058317 3.984040 1.093704 3.483814 2.186249 12.608634 11.967408 6.199297 10.227538 12.464450 7.965187 8.290483 13.295438 12.307741 11.652911 6.195876 12.248471 10.238844 5.078146 0.000000 7.001923 7.979992 5.648816 5.344874 7.186080 5.943592 7.438282 6.143350 9.341677 5.152430 7.699367 5.820839 8.212714 5.674241 7.085316 9.552335 7.838751 6.637710 4.775637 3.437981 3.957659 5.774486 2.167679 3.464269 1.094588 2.193687 9.974054 9.832366 4.343499 8.720511 9.230763 4.814789 7.741811 10.645442 9.266741 9.122131 6.594937 8.645162 6.650589 2.492139 4.371964 0.000000 6.885315 10.083838 6.511265 4.651360 9.111226 7.891893 9.659882 8.301890 11.457423 6.821328 9.388001 7.165919 10.530096 7.876909 8.490343 11.741498 10.169770 8.906719 5.288991 3.915576 3.430184 5.621506 3.439308 2.160879 2.185688 1.096835 12.140627 11.809899 5.951794 10.402323 11.568510 6.919552 8.928380 12.824176 11.567168 11.225768 7.236650 10.992810 8.863348 4.337872 2.512114 2.501980 0.000000 0.3759520 0.1084133 0.0886920 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 283 283 283 284 284 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18145 NPrTT= 94125 LenC2= 14944 LenP2D= 46753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.01D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 285 285 285 285 285 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1086.13525337467 -1086.24508174395 -0.109828369270 -1086.28837285864 -0.043291114693 -1085.61054449955 0.677828359087 -1086.53875717115 -0.928212671603 -1086.55186781657 -0.013110645418 -1086.57029408836 -0.018426271785 -1086.57201269069 -0.001718602334 -1086.57212418533 -0.000111494639 -1086.57217028641 -0.000046101080 -1086.57218902121 -0.000018734804 -1086.57220419160 -0.000015170383 -1086.57218976963 0.000014421964 -1086.57220680533 -0.000017035693 -1086.57220776775 -0.000000962420 -1086.57220778264 -0.000000014888 -1086.57220778277 -0.000000000132 -1086.57220778300 -0.000000000230 -1086.57220778307 -0.000000000073 -1086.57220778 19 1.082045777355e+03 -6.706493966117e+03 2.447822057349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 402653184 MDV= 402475083 LenX= 402475083 LenY= 402388206 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. -4.44850164e+00 -9.07593311e-02 1.19440102e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022606305 0.071627523 -0.057342971 0.003476253 -0.004193882 0.001621788 -0.018116852 0.008466036 -0.001663853 0.022839616 -0.000494769 -0.003203918 -0.008136886 -0.007423502 -0.005086179 -0.014984569 0.000875226 0.005400333 0.007462124 0.011401927 -0.000053794 -0.002778635 0.010418293 0.005693201 -0.002412095 0.003840526 -0.010450401 0.005994409 -0.002980085 -0.002661578 -0.014234902 0.000455945 0.003778147 0.011013337 0.003914868 -0.003772510 -0.001890520 0.010561255 0.005393410 0.008877476 -0.001091064 -0.002788279 0.009788745 0.005287542 -0.001770728 0.000196525 -0.002526346 0.008308547 -0.007509190 -0.010508249 -0.002547470 -0.001791799 -0.011389821 -0.004923221 0.025520558 -0.009738344 0.001815180 -0.004178973 -0.000303515 0.000714187 0.001378678 0.016482515 -0.013068343 -0.040642363 -0.074544745 0.061639995 -0.015318800 0.007588895 -0.002991385 0.015527772 0.009825350 -0.010255995 -0.002033101 -0.010908073 0.009687432 -0.007539047 -0.011643367 0.010116896 0.006288897 0.001399232 0.001507820 -0.000823544 -0.006026376 -0.000193724 0.002715266 -0.000245576 -0.001618200 -0.001405015 0.004298608 0.002434129 -0.006220292 0.001226498 0.002129492 0.003545848 -0.002561384 -0.002029743 0.002351373 0.001455334 0.000303923 -0.004279551 0.003514425 0.001959620 -0.001378020 -0.004033638 -0.001299299 0.004319855 0.002069018 0.000148985 0.007742665 -0.001112654 0.000998398 -0.002839577 -0.001836115 -0.000054347 0.000121256 -0.003869615 -0.001803596 -0.003363060 -0.001598430 0.001458220 0.002980712 -0.000829365 0.000208753 -0.004557898 -0.002600937 0.002983661 0.001687021 -0.002249164 0.001277418 0.074544745 0.014157731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1086.59113122874 -1086.59116103674 -0.000029807996 -1086.59116011717 0.000000919566 -1086.59116115944 -0.000001042271 -1086.59116123214 -0.000000072700 -1086.59116125826 -0.000000026119 -1086.59116126109 -0.000000002827 -1086.59116126123 -0.000000000145 -1086.59116126125 -0.000000000018 -1086.59116126125 0.000000000000 -1086.59116126 10 1.081219912631e+03 -6.645957584290e+03 2.417873503559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 402653184 MDV= 402475083 LenX= 402475083 LenY= 402388206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13254 0.85916 0.97419 0.87082 1.29315 1.04395 1.02669 0.44686 0.23747 0.37502 1.15913 0.83103 0.81698 0.73796 0.96710 0.97721 1.15144 0.07934 0.10699 0.40412 1.15915 0.83104 0.83073 0.75013 0.98989 1.03774 1.08580 0.08993 0.21438 0.40701 1.15980 0.83025 0.88496 0.77416 1.09140 0.88468 0.93899 0.25770 -0.05885 0.29144 1.17432 0.81383 0.76047 0.34466 0.82225 0.94893 0.82296 -0.00346 -0.09066 0.18684 1.17427 0.81374 0.74686 0.47148 0.92780 0.89189 0.81312 -0.14885 -0.12967 0.20748 1.17434 0.81382 0.76096 0.33579 0.95943 0.81347 0.81729 -0.10225 -0.00334 0.19825 1.17427 0.81377 0.74676 0.46066 0.88846 0.92356 0.82406 -0.12149 -0.08574 0.20647 1.17430 0.81428 0.73337 0.64464 0.84635 0.88865 0.90633 0.13200 0.15776 0.09433 1.17429 0.81392 0.74522 0.58538 0.92960 0.92061 0.78855 0.15157 0.20240 0.23384 1.17430 0.81411 0.74551 0.53776 0.92051 0.91762 0.80060 0.06529 0.11079 0.24875 1.17432 0.81408 0.75829 0.32457 0.80124 0.94224 0.84798 -0.09917 -0.25401 0.17369 1.17431 0.81411 0.74520 0.54065 0.92457 0.90993 0.80268 0.14966 0.05596 0.24822 1.17437 0.81402 0.75026 0.56213 0.94134 0.90623 0.76685 0.17339 0.06915 0.22984 1.17435 0.81407 0.74712 0.59476 0.91938 0.91708 0.78382 0.14079 0.13561 0.23966 1.17424 0.81438 0.72630 0.68229 0.92605 0.93202 0.85239 0.21722 0.22638 0.10615 1.17442 0.81413 0.75515 0.54550 0.92975 0.90725 0.76039 0.06966 0.03847 0.22902 1.17439 0.81415 0.75194 0.53211 0.90070 0.92924 0.77899 -0.03575 0.16049 0.24707 1.17444 0.81380 0.76512 0.44290 0.88265 0.92198 0.73556 0.11459 -0.01214 0.16117 1.17423 0.81394 0.74265 0.42705 0.90100 0.88748 0.85948 -0.15258 -0.07135 0.20406 1.17452 0.81376 0.77551 0.41783 0.89615 0.89920 0.73835 0.07606 -0.02884 0.20019 1.17457 0.81393 0.79576 0.30792 0.86431 0.86224 0.76021 0.28017 0.06114 0.19038 1.17441 0.81400 0.75625 0.54140 0.94295 0.89566 0.76299 0.16588 0.04194 0.20223 1.17435 0.81410 0.75111 0.55246 0.94625 0.88988 0.78854 0.15202 0.05601 0.21051 1.17436 0.81417 0.74793 0.54201 0.90120 0.91118 0.80602 0.01728 0.13363 0.24546 1.17448 0.81410 0.76285 0.53897 0.91611 0.92048 0.73994 -0.01444 0.12342 0.21182 0.51437 0.25670 0.51468 0.25886 0.51313 0.21158 0.51441 0.24118 0.51516 0.24615 0.51523 0.24441 0.51293 0.23538 0.50842 0.26752 0.50934 0.25490 0.50949 0.25724 0.46854 0.18367 0.51533 0.25645 0.51522 0.25457 0.51700 0.23493 0.51146 0.22840 0.51544 0.25496 0.51559 0.25592 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.259853 -0.231299 -0.395812 -0.054528 0.219847 0.231880 0.232240 0.169219 -0.392000 -0.545373 -0.335256 0.516775 -0.365296 -0.387571 -0.466631 -0.657435 -0.223741 -0.253333 -0.000060 0.214051 0.037254 -0.110629 -0.297700 -0.335234 -0.293236 -0.187724 0.228924 0.226464 0.275289 0.244408 0.238686 0.240364 0.251687 0.224059 0.235768 0.233275 0.347793 0.228218 0.230208 0.248069 0.260136 0.229599 0.228496 0.00000 -4.62467515e+00 -6.77488194e-01 8.20117257e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.7548 -1.7220 2.0845 12.0617 -167.0562 -136.2032 -156.5648 -30.3464 3.9162 4.7864 -13.7815 17.0716 -3.2901 -30.3464 3.9162 4.7864 -395.6078 -38.1490 -50.0236 -53.0605 -106.7999 40.6172 8.0589 -1.2226 3.5739 -10.9052 -12365.5640 -3083.5264 -641.5198 -722.9659 43.6954 -66.0959 6.3037 -159.3017 -40.5668 -2470.2910 -2218.0788 -670.7086 73.3310 72.3128 21.5806 0 -1086.5911613 4.374E-9 3.219E-5 -10.2461814,12.6922885,-2.4461071,-22.5617983,2.9116183,3.5585548 C01 [X(C22H17N3O1)] -4.6246752 -0.6774882 0.8201173 @ -0.000012885 -0.000022981 -0.000017625 -0.000038444 0.000026479 0.000025651 -0.000113565 0.000004213 -0.000027361 0.000011494 0.000017962 -0.000086342 0.000036985 0.000081430 -0.000033162 0.000058008 -0.000029567 0.000014884 -0.000057310 -0.000033453 -0.000034632 0.000024805 -0.000036105 0.000012041 0.000018164 -0.000025267 0.000042670 -0.000053271 -0.000008837 0.000024455 0.000044760 -0.000002184 -0.000027876 0.000074772 0.000013621 0.000009500 0.000005249 -0.000024952 -0.000025378 -0.000017833 0.000015412 0.000011060 -0.000050259 -0.000010206 -0.000000821 -0.000010586 0.000014127 -0.000027476 0.000027715 0.000019094 0.000000958 -0.000015934 0.000017093 0.000003657 0.000038225 -0.000005106 -0.000048117 -0.000049840 -0.000019333 0.000008547 0.000038530 -0.000099413 0.000040914 0.000034658 0.000049379 0.000127720 0.000086060 -0.000030115 0.000005357 -0.000072156 -0.000019506 0.000017288 -0.000036710 0.000028057 -0.000003564 0.000028099 0.000044038 -0.000010247 -0.000009338 -0.000007871 -0.000012359 0.000009849 0.000007629 0.000003578 -0.000023260 0.000015124 -0.000020371 -0.000007223 -0.000020071 -0.000001304 0.000024597 0.000004102 0.000006176 -0.000007639 0.000011223 0.000005185 -0.000003048 -0.000005152 -0.000002025 0.000010301 -0.000013019 0.000014327 0.000003202 0.000014334 0.000008356 -0.000010897 -0.000007000 0.000000741 -0.000012806 0.000016791 -0.000013781 0.000009995 -0.000001091 0.000006344 -0.000002222 0.000008808 0.000004235 0.000015046 0.000004555 0.000012010 -0.000004173 -0.000002899 0.000000710 0.000016377 0.000008596 -0.000009943 -0.000007491 0.000002063 -0.000003981 322.2548999999998 AuxInfo=1/0/N:16,9,25,18,26,17,14,23,24,13,15,11,10,12,8,20,6,21,7,5,19,22,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.1/rA:43O1NNN2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s6s7;s2;s6;s5;s3s10;s7;s8;s11s12;s9;s13;s14s17;s3;s19;s4s20;s1s4s19;s20;s21;s23;s24s25;s9;s9;s10;s11;s13;s14;s15;s16;s16;s16;s3;s17;s18;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000269962 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C22H17N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2548999999998 0 1 AuxInfo=1/0/N:16,9,25,18,26,17,14,23,24,13,15,11,10,12,8,20,6,21,7,5,19,22,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.1/rA:43O1NNN2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s6s7;s2;s6;s5;s3s10;s7;s8;s11s12;s9;s13;s14s17;s3;s19;s4s20;s1s4s19;s20;s21;s23;s24s25;s9;s9;s10;s11;s13;s14;s15;s16;s16;s16;s3;s17;s18;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29382.inp" -scrdir="/scratch/" chk=000269962-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 000269962 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000128 0.000038 0.014163 0.004607 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.869350e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2060.2730196483 294 692 294 89 89 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2548999999998 AuxInfo=1/0/N:16,9,25,18,26,17,14,23,24,13,15,11,10,12,8,20,6,21,7,5,19,22,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.1/rA:43O1NNN2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s6s7;s2;s6;s5;s3s10;s7;s8;s11s12;s9;s13;s14s17;s3;s19;s4s20;s1s4s19;s20;s21;s23;s24s25;s9;s9;s10;s11;s13;s14;s15;s16;s16;s16;s3;s17;s18;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.228340 0.000000 2.720142 5.612066 0.000000 2.419152 9.019308 3.605277 0.000000 6.836579 1.401306 4.226840 7.688035 0.000000 6.420522 2.315379 3.746657 6.880795 1.442350 0.000000 8.712394 1.412625 6.045573 9.176435 2.285295 2.322219 0.000000 7.735861 2.319826 5.096180 7.961902 2.327093 1.457337 1.437651 0.000000 9.224425 1.471122 6.706885 10.222182 2.556953 3.741088 2.564145 3.743324 0.000000 5.121855 3.639424 2.480597 5.476202 2.468402 1.407520 3.715324 2.629617 4.989913 0.000000 6.119261 2.547420 3.734549 7.327107 1.413542 2.489712 3.670918 3.677026 3.165801 2.881600 0.000000 4.092638 4.190510 1.421933 4.934294 2.806868 2.427428 4.674606 3.849441 5.307209 1.415515 2.467332 0.000000 10.080077 2.551640 7.418189 10.437811 3.665832 3.673092 1.411189 2.488916 3.163005 5.028282 5.015703 6.066393 0.000000 8.349582 3.649077 5.833100 8.213682 3.727765 2.639889 2.464991 1.413803 4.995050 3.397972 5.039919 4.780744 2.880055 0.000000 4.727164 3.766639 2.432080 6.013393 2.416487 2.823934 4.653751 4.250831 4.556780 2.474753 1.405090 1.428830 6.057380 5.449222 0.000000 9.849621 2.515947 7.317130 10.752998 3.404772 4.537402 3.408115 4.539288 1.544770 5.715179 3.838251 5.960517 3.821824 5.717336 5.162417 0.000000 10.529253 3.775342 7.912252 10.600860 4.653539 4.247918 2.414153 2.821299 4.560554 5.436102 6.060584 6.665705 1.411979 2.463308 6.923722 5.154197 0.000000 9.756007 4.202003 7.230889 9.588718 4.682837 3.855219 2.806672 2.432468 5.313063 4.775819 6.075273 6.131613 2.472728 1.410739 6.674002 5.962221 1.423311 0.000000 2.462752 6.606912 1.339554 2.421791 5.269721 4.521839 6.835653 5.706550 7.802349 3.133035 4.960406 2.535404 8.143399 6.174019 3.715561 8.353333 8.446624 7.580992 0.000000 3.582534 7.068324 2.597989 2.437904 5.845535 4.848634 7.047923 5.782352 8.366869 3.511102 5.812662 3.420499 8.241433 5.959505 4.732722 8.832253 8.335311 7.315498 1.416789 0.000000 3.456667 8.521665 3.612426 1.392051 7.271591 6.297454 8.508492 7.221543 9.806579 4.933172 7.136549 4.706119 9.691119 7.315465 5.950115 10.276323 9.730641 8.647350 2.272932 1.481255 0.000000 1.275034 8.025106 2.445451 1.372556 6.654454 6.011762 8.333697 7.226396 9.151245 4.629776 6.155133 3.850850 9.657638 7.680255 4.799366 9.727835 9.971676 9.086254 1.586743 2.399854 2.194509 0.000000 4.981102 6.742892 3.490271 3.755001 5.694767 4.542076 6.499215 5.189620 8.096240 3.432701 5.958342 3.819298 7.557295 5.148641 5.139402 8.459745 7.497652 6.413713 2.639763 1.429517 2.527405 3.825354 0.000000 4.810344 9.465458 4.947767 2.500689 8.299666 7.211531 9.294207 7.951220 10.797645 5.924156 8.307232 5.912557 10.371872 7.829090 7.201491 11.202820 10.248446 9.067051 3.620105 2.498837 1.423704 3.577379 2.890356 0.000000 5.959988 7.907674 4.832314 4.250677 6.958922 5.746992 7.512817 6.180388 9.275629 4.744598 7.309460 5.217761 8.432995 5.881559 6.529792 9.568203 8.186259 7.000448 3.829391 2.439358 2.863740 4.716018 1.399436 2.486888 0.000000 5.876022 9.182903 5.415306 3.748495 8.149005 6.963550 8.846024 7.490535 10.548092 5.828125 8.362807 6.100211 9.801551 7.194741 7.425699 10.874696 9.547728 8.325119 4.194467 2.819017 2.437786 4.603491 2.459018 1.403268 1.436560 0.000000 10.078367 2.095611 7.562450 11.045246 3.373726 4.370017 2.715343 4.065378 1.104792 5.695486 4.125250 6.154740 2.851565 5.144518 5.493916 2.189433 4.239377 5.202951 8.633475 9.154174 10.599234 9.993356 8.828327 11.556477 9.964428 11.259285 0.000000 8.889715 2.098071 6.539243 10.129447 2.715273 4.071063 3.385074 4.377893 1.105028 5.148829 2.856477 5.205539 4.127880 5.707376 4.238528 2.190220 5.502651 6.164961 7.739479 8.475781 9.862888 8.967693 8.389821 10.956868 9.650477 10.846654 1.771099 0.000000 5.109211 4.495210 2.733461 5.027572 3.466097 2.180618 4.284377 2.970005 5.912065 1.092799 3.972923 2.182708 5.458699 3.274802 3.464111 6.638181 5.595961 4.683027 2.919583 2.934746 4.317607 4.406886 2.708452 5.168732 3.927082 4.992701 6.530725 6.147132 0.000000 6.774482 2.889896 4.601906 8.178284 2.197654 3.490811 4.219543 4.522956 2.968975 3.975463 1.093942 3.456791 5.441154 5.925277 2.170362 3.517424 6.631134 6.837677 5.871921 6.797583 8.078560 6.952923 6.986908 9.280358 8.335332 9.373841 3.953769 2.368456 5.066610 0.000000 10.876575 2.889628 8.217210 11.368107 4.208917 4.516501 2.196720 3.489519 2.959834 5.912015 5.436610 6.825666 1.094844 3.974821 6.622845 3.487159 2.182082 3.463866 9.029350 9.203223 10.665393 10.527796 8.553587 11.384851 9.454589 10.831320 2.362861 3.950305 6.440312 5.658989 0.000000 7.879960 4.507298 5.523393 7.494530 4.301226 2.983418 3.465896 2.187528 5.920857 3.278299 5.473044 4.691284 3.975715 1.095701 5.613048 6.632947 3.456535 2.179673 5.644507 5.257144 6.527407 7.101764 4.392291 6.937959 5.011210 6.271609 6.151636 6.551535 2.807626 6.455706 5.070442 0.000000 4.367346 4.695008 2.629712 5.979938 3.415446 3.919576 5.689314 5.345276 5.282502 3.457422 2.168714 2.183981 7.080567 6.540830 1.095939 5.790704 7.995736 7.769777 3.911714 5.097786 6.139420 4.686802 5.717041 7.461573 7.093986 7.848620 6.248106 4.799376 4.356358 2.496649 7.580973 6.669619 0.000000 10.682380 3.460450 8.231031 11.711397 4.366469 5.577312 4.365682 5.576635 2.187264 6.742659 4.630512 6.896468 4.606013 6.739731 5.971626 1.104973 5.954261 6.889537 9.318772 9.861697 11.291210 10.642242 9.534193 12.249263 10.654629 11.950426 2.521980 2.526375 7.692685 4.096299 4.055773 7.685654 6.482302 0.000000 10.348717 2.795528 7.726211 11.027357 3.811595 4.672790 3.236684 4.388614 2.196561 5.910296 4.512854 6.362102 3.359337 5.376357 5.768490 1.103869 4.564249 5.438752 8.645371 8.954985 10.419868 10.099065 8.410056 11.232133 9.407506 10.769214 2.552283 3.110426 6.719524 4.394024 2.996863 6.326078 6.498505 1.790142 0.000000 9.191176 2.803108 6.726195 10.109637 3.245138 4.400211 3.826842 4.689795 2.197836 5.389144 3.386825 5.448255 4.506835 5.929423 4.583668 1.103994 5.771180 6.379381 7.752657 8.262733 9.671716 9.083629 7.953621 10.617618 9.080705 10.342431 3.110646 2.551098 6.352700 3.036166 4.371721 6.727139 5.112789 1.789819 1.786660 0.000000 2.112063 6.157491 1.046019 3.699573 4.762578 4.513151 6.746618 5.911406 7.115981 3.360427 4.008763 2.117000 8.140907 6.732853 2.622096 7.756572 8.726575 8.116169 1.953403 3.359726 4.076230 2.357307 4.429417 5.483330 5.719129 6.143592 7.985499 6.791333 3.697870 4.704373 8.875592 6.469646 2.408261 8.588579 8.283312 7.135106 0.000000 11.615595 4.699554 9.005623 11.642674 5.685725 5.341567 3.410424 3.916748 5.280277 6.527972 7.080810 7.760974 2.169267 3.447691 7.993630 5.774695 1.095595 2.180418 9.519687 9.361806 10.739327 11.044183 8.469955 11.195616 9.072252 10.432246 4.794570 6.250389 6.654093 7.585735 2.502973 4.350567 9.057886 6.454138 5.087758 6.493105 9.820847 0.000000 10.361924 5.296119 7.935734 9.983605 5.726705 4.789322 3.901386 3.427714 6.396061 5.546995 7.101728 6.944203 3.454565 2.174164 7.610592 7.007487 2.180682 1.094903 8.140063 7.721562 8.965630 9.609382 6.728503 9.235142 7.120502 8.395348 6.240510 7.253497 5.272347 7.899854 4.354540 2.508826 8.704755 7.920265 6.421517 7.424541 8.853499 2.497857 0.000000 5.474772 5.767341 3.466193 4.639214 4.809031 3.639697 5.479925 4.206142 7.122330 2.729430 5.226166 3.371153 6.520152 4.223408 4.612209 7.453030 6.499077 5.485099 3.017251 2.205006 3.527875 4.451135 1.094619 3.984551 2.161582 3.450367 7.837636 7.491806 2.119804 6.260276 7.503234 3.587302 5.335979 8.538928 7.355569 6.991983 4.492605 7.480221 5.884299 0.000000 5.184276 10.519900 5.788047 2.765664 9.330098 8.261771 10.366716 9.018818 11.843686 6.949358 9.276545 6.858261 11.448113 8.879787 8.115062 12.258048 11.309228 10.107066 4.448885 3.492168 2.176714 4.058317 3.984039 1.093704 3.483814 2.186249 12.608634 11.967408 6.199296 10.227538 12.464450 7.965186 8.290483 13.295438 12.307740 11.652911 6.195875 12.248471 10.238844 5.078146 0.000000 7.001923 7.979992 5.648816 5.344875 7.186081 5.943593 7.438283 6.143351 9.341678 5.152431 7.699368 5.820839 8.212714 5.674241 7.085317 9.552335 7.838751 6.637710 4.775638 3.437981 3.957659 5.774486 2.167679 3.464268 1.094587 2.193687 9.974054 9.832367 4.343499 8.720512 9.230764 4.814789 7.741811 10.645442 9.266741 9.122132 6.594937 8.645162 6.650589 2.492139 4.371963 0.000000 6.885314 10.083837 6.511265 4.651361 9.111227 7.891893 9.659882 8.301891 11.457423 6.821328 9.388001 7.165919 10.530096 7.876909 8.490342 11.741498 10.169769 8.906718 5.288991 3.915576 3.430184 5.621506 3.439307 2.160879 2.185688 1.096834 12.140626 11.809899 5.951793 10.402322 11.568510 6.919551 8.928379 12.824176 11.567168 11.225768 7.236650 10.992810 8.863348 4.337872 2.512114 2.501980 0.000000 C22H17N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2548999999998 AuxInfo=1/0/N:16,9,25,18,26,17,14,23,24,13,15,11,10,12,8,20,6,21,7,5,19,22,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.1/rA:43O1NNN2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s6s7;s2;s6;s5;s3s10;s7;s8;s11s12;s9;s13;s14s17;s3;s19;s4s20;s1s4s19;s20;s21;s23;s24s25;s9;s9;s10;s11;s13;s14;s15;s16;s16;s16;s3;s17;s18;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3759519 0.1084133 0.0886920 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= 18145 NPrTT= 94125 LenC2= 14944 LenP2D= 46753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.01D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 285 285 285 285 285 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1086.17577027395 -1086.27004336243 -0.094273088484 -1086.29611979803 -0.026076435601 -1085.54316099907 0.752958798963 -1086.55493314034 -1.011772141272 -1086.55243319160 0.002499948738 -1086.58944414873 -0.037010957123 -1086.59068842038 -0.001244271653 -1086.59103588958 -0.000347469205 -1086.59110105953 -0.000065169942 -1086.59110275216 -0.000001692634 -1086.59113840356 -0.000035651395 -1086.59115910192 -0.000020698361 -1086.59114716833 0.000011933590 -1086.59115919431 -0.000012025984 -1086.59115995078 -0.000000756467 -1086.59115995495 -0.000000004167 -1086.59115995547 -0.000000000527 -1086.59115995559 -0.000000000114 -1086.59115995557 0.000000000014 -1086.59115996 20 1.081219907770e+03 -6.645957605470e+03 2.417873518096e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281956 IEndB= 281956 NGot= 402653184 MDV= 402474599 LenX= 402474599 LenY= 402387722 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652456 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= 700000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 3.43D+03 4.23D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 5.08D+02 3.12D+00. 129 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 2.06D+00 1.08D-01. 129 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 1.74D-03 2.88D-03. 103 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 4.63D-07 4.78D-05. 20 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 4.55D-11 6.16D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 7.00D-15 7.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 642 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 331.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 523.728 0.610 338.770 0.062 12.699 131.106 1106.410 14.642 840.888 25.699 69.871 228.759 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7812.100S 2018-03-17T17:17:56.000+01:00 -18.74154 -14.08428 -14.06957 -13.95872 -9.97952 -9.97938 -9.97707 -9.96939 -9.96911 -9.96323 -9.94225 -9.93832 -9.93803 -9.93784 -9.93630 -9.93005 -9.92684 -9.92514 -9.92454 -9.92389 -9.92177 -9.92129 -9.91815 -9.91521 -9.90856 -9.90293 -0.94526 -0.93066 -0.90956 -0.84996 -0.80316 -0.79252 -0.76475 -0.74962 -0.72015 -0.71543 -0.70083 -0.68006 -0.67640 -0.66365 -0.63604 -0.61300 -0.59544 -0.58735 -0.55762 -0.54959 -0.53978 -0.53502 -0.52237 -0.49598 -0.49197 -0.48467 -0.47761 -0.45084 -0.43850 -0.43251 -0.42467 -0.42014 -0.41827 -0.40774 -0.40624 -0.40312 -0.39992 -0.39707 -0.39308 -0.38556 -0.37848 -0.37398 -0.36165 -0.35420 -0.34576 -0.34084 -0.33732 -0.33081 -0.32970 -0.32468 -0.32026 -0.31921 -0.31044 -0.29690 -0.27704 -0.25847 -0.25614 -0.23817 -0.21884 -0.21621 -0.20137 -0.19057 -0.16889 -0.13397 -0.08537 -0.05149 -0.03787 -0.03253 -0.02238 -0.00361 0.04988 0.05354 0.05920 0.06416 0.07031 0.07728 0.08586 0.08970 0.09211 0.09698 0.10393 0.11200 0.11353 0.11493 0.11916 0.12288 0.13044 0.13885 0.14107 0.14458 0.14964 0.15348 0.15784 0.16574 0.17159 0.17301 0.18611 0.19279 0.19332 0.19457 0.20811 0.21087 0.21611 0.21922 0.22501 0.22661 0.23063 0.23744 0.24416 0.25249 0.25323 0.25670 0.25959 0.26347 0.26813 0.27488 0.28051 0.28078 0.29225 0.29864 0.30243 0.30529 0.31074 0.31692 0.32121 0.32399 0.33275 0.33528 0.34291 0.34550 0.34738 0.34911 0.35188 0.35856 0.36306 0.36573 0.36808 0.37077 0.37564 0.38201 0.38280 0.38564 0.38910 0.39254 0.39796 0.40776 0.40902 0.41610 0.41744 0.42223 0.42694 0.43130 0.43655 0.43943 0.45077 0.45440 0.46164 0.47178 0.47613 0.48494 0.49249 0.49634 0.50668 0.50865 0.51080 0.52883 0.53859 0.55952 0.56720 0.57763 0.58204 0.59480 0.59572 0.60347 0.61428 0.61678 0.62426 0.63007 0.63531 0.64701 0.65285 0.67219 0.67815 0.69036 0.69991 0.70464 0.70839 0.72544 0.72701 0.74926 0.79005 0.79648 0.81135 0.81890 0.82710 0.85275 0.88004 0.89872 0.91374 0.91751 0.92125 0.93203 0.93617 0.95055 0.95302 0.96358 0.96958 0.97776 0.98851 0.99684 1.00501 1.01841 1.02777 1.03740 1.04325 1.05473 1.07019 1.07894 1.09370 1.11429 1.12008 1.13366 1.14863 1.15727 1.16292 1.18376 1.19230 1.19920 1.20817 1.22121 1.24472 1.27437 1.29465 1.35031 1.35737 1.43213 1.45173 1.46171 1.48396 1.50459 1.56469 1.72029 22.25513 22.30168 22.43730 22.48797 22.50409 22.52323 22.53321 22.56006 22.56589 22.56725 22.59365 22.59614 22.60723 22.64015 22.66820 22.67533 22.69567 22.71713 22.72102 22.76186 22.77111 22.80090 31.48322 31.54076 31.59106 41.56934 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.259859 -0.231211 -0.395845 -0.054540 0.219771 0.231968 0.232160 0.169169 -0.392077 -0.545381 -0.335287 0.516795 -0.365298 -0.387551 -0.466597 -0.657436 -0.223738 -0.253304 -0.000019 0.214060 0.037311 -0.110633 -0.297745 -0.335252 -0.293233 -0.187715 0.228940 0.226489 0.275272 0.244416 0.238678 0.240380 0.251670 0.224063 0.235776 0.233283 0.347804 0.228214 0.230198 0.248078 0.260135 0.229600 0.228492 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N N C C C C C C C C C C C C C C C C C C C C C C -0.259859 -0.231211 -0.048041 -0.054540 0.219771 0.231968 0.232160 0.169169 0.063352 -0.270109 -0.090871 0.516795 -0.126620 -0.147171 -0.214927 0.035686 0.004476 -0.023106 -0.000019 0.214060 0.037311 -0.110633 -0.049667 -0.075117 -0.063633 0.040777 0.00000 4.58915797e+00 7.96587702e-01 9.07826840e-01 5.23728028e+02 6.09574148e-01 3.38769644e+02 6.23045685e-02 1.26992694e+01 1.31106205e+02 0.0006 0.0007 0.0008 0.6182 1.9810 5.3471 19.2715 34.3306 39.4640 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2627 34.3289 39.4635 46.6971 77.3373 107.2585 118.1986 122.2938 137.9715 179.2412 181.0784 205.8005 229.3378 259.0098 271.7581 286.9508 293.9372 345.6849 352.0602 392.4476 420.3619 429.0474 443.8603 452.2013 476.5199 496.7417 506.0099 541.4088 551.0665 561.6303 578.1495 589.0990 616.1486 625.9020 633.6964 664.4423 704.9535 709.8758 721.4567 737.6438 742.1866 753.6668 755.4171 769.4886 773.8198 776.2330 805.4327 854.6585 856.6016 864.5614 871.4183 883.2332 896.3110 901.8112 936.7772 940.3893 940.8503 953.0528 957.1956 978.7190 986.6103 1004.8320 1008.7909 1021.8789 1058.0848 1081.2451 1087.6616 1116.5291 1126.6014 1136.8351 1147.8711 1156.5926 1170.1822 1176.3372 1213.9942 1236.0363 1238.8933 1258.6274 1279.5315 1289.2812 1302.6164 1332.3585 1344.7362 1347.6570 1363.3401 1386.6374 1392.4983 1404.7154 1406.7471 1444.6093 1449.4537 1461.9504 1469.1661 1479.7818 1489.5417 1491.9801 1497.4889 1509.2527 1519.4294 1576.0475 1588.5834 1598.9755 1614.1668 1625.9302 1639.6615 1655.6687 2991.3198 3009.8962 3059.4479 3091.2259 3099.1630 3128.6631 3130.5985 3136.2560 3137.4004 3141.4553 3150.8861 3160.2213 3163.3862 3168.2077 3173.6046 3174.7926 3194.8929 5.1378 4.7782 5.9419 2.9637 3.8485 4.5821 5.0267 4.9695 6.9128 4.8222 3.4391 1.4150 4.9876 3.6199 6.3476 4.4841 2.3740 4.9238 5.3748 4.1712 3.5748 3.8056 4.9449 3.0666 8.6332 3.5407 6.5531 4.1991 4.2243 6.0540 3.9917 4.4122 4.1432 5.5460 7.2294 7.2489 5.3077 5.3283 4.9190 2.6831 5.3777 1.4783 1.8992 4.0333 2.1734 1.5958 1.5231 5.7753 1.4511 1.5430 2.9619 5.4133 1.4002 1.5692 1.6795 2.1316 1.3999 1.4011 2.5271 1.3178 1.3431 2.7872 2.3053 1.9756 4.1171 3.1326 2.1423 3.1572 1.6966 1.6488 2.0516 1.4315 1.1588 1.2738 2.2137 1.9219 2.6563 2.3037 1.3308 1.6318 1.8045 2.2799 1.4629 3.2236 2.3967 2.4797 1.2435 4.6467 3.2364 2.8220 3.0790 2.8679 1.0643 1.0856 3.7319 1.3991 2.5701 2.3863 4.8288 7.4372 6.7981 5.9310 6.3566 5.9905 7.4983 9.6328 1.0356 1.0605 1.1029 1.0997 1.1021 1.0863 1.0855 1.0885 1.0896 1.0890 1.0951 1.0966 1.0961 1.1001 1.0957 1.0942 1.0736 0.0011 0.0033 0.0055 0.0038 0.0136 0.0311 0.0414 0.0438 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