Gaussian 09 GINC-KIMIK2071 CBGUSER 000266875 EM64L-G09RevD.01 3-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 296.2374999999998 0 1 AuxInfo=1/0/N:17,18,23,24,13,14,20,22,12,11,5,9,7,10,4,8,6,16,19,15,21,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:38O1N2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s4;s9;s6;s10s11;s7;s8;s2s10;s15;s13;s14s17;s16;s16;s1s3s19;s19;s20;s22s23;s5;s5;s9;s11;s12;s13;s14;s17;s18;s20;s22;s3;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15514.inp" -scrdir="/scratch/" chk=000266875.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 000266875 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 22 22 23 23 24 21 3 15 21 36 5 6 9 7 25 26 8 11 8 13 14 10 27 12 15 12 28 29 17 30 18 31 16 19 20 18 32 33 21 22 23 34 24 35 24 37 38 1.2156 1.3528 1.3202 1.4325 1.0299 1.5113 1.4316 1.3823 1.5118 1.1063 1.1074 1.4688 1.3865 1.43 1.3842 1.3872 1.4127 1.0874 1.3975 1.485 1.4061 1.0879 1.0898 1.4077 1.0866 1.4065 1.0872 1.4693 1.4114 1.4096 1.3949 1.0892 1.0888 1.4755 1.4094 1.3894 1.0916 1.3884 1.0942 1.408 1.0911 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 21 5 5 6 4 4 4 7 7 25 4 4 8 5 5 8 6 6 7 4 4 10 9 9 12 6 6 12 10 10 11 7 7 17 8 8 18 2 2 10 15 15 19 13 13 18 14 14 17 16 16 21 16 16 23 1 1 3 19 19 24 20 20 24 22 22 23 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 24 24 24 15 21 36 36 6 9 9 7 25 26 25 26 26 8 11 11 8 13 13 7 14 14 10 27 27 12 15 15 12 28 28 11 29 29 17 30 30 18 31 31 10 16 16 19 20 20 18 32 32 17 33 33 21 22 22 23 34 34 3 19 19 24 35 35 24 37 37 23 38 38 119.2916 125.6754 114.5565 119.7666 110.2255 128.9105 120.8639 102.9843 111.998 111.7037 111.9216 111.7412 106.6135 108.2458 120.5542 131.1996 110.2614 129.0154 120.7231 108.282 131.1569 120.561 118.0615 121.6086 120.3271 121.3149 118.8206 119.8637 118.6933 121.0545 120.2518 120.5101 119.9014 119.587 118.3564 121.3269 120.3167 118.442 121.0703 120.4877 116.9873 122.8282 120.1845 117.5759 123.1279 119.2951 121.025 119.1746 119.8004 120.8924 119.2777 119.8299 120.2127 120.2884 119.4986 119.9307 119.5988 120.4702 117.7081 127.8789 114.4129 119.7709 118.9528 121.2763 120.6544 119.9635 119.382 120.0596 120.2645 119.6758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 3 3 2 2 36 36 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 25 25 26 26 4 4 11 11 4 4 8 8 5 5 13 13 5 5 8 8 6 6 7 7 4 4 27 27 9 9 15 15 9 9 12 12 6 6 28 28 7 7 30 30 8 8 31 31 2 2 10 10 15 15 20 20 15 15 19 19 13 13 32 32 16 16 22 22 16 16 21 21 16 16 34 34 19 19 35 35 20 20 37 37 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 3 3 15 15 21 21 21 21 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 21 36 10 16 1 19 1 19 7 25 26 7 25 26 8 11 8 11 10 27 10 27 8 13 8 13 8 13 7 14 7 14 12 28 12 28 6 14 6 14 17 30 17 30 18 31 18 31 12 15 12 15 11 29 11 29 2 16 2 16 10 29 10 29 18 32 18 32 17 33 17 33 19 20 19 20 21 22 21 22 23 34 23 34 14 33 14 33 1 3 1 3 24 35 24 35 24 37 24 37 23 38 23 38 22 38 22 38 0.2298 179.7782 -179.6137 0.3498 179.561 -0.5525 0.0342 179.9206 -0.3088 -120.731 119.7517 179.7833 59.3611 -60.1562 0.279 -179.5304 -179.8046 0.3861 179.7892 0.4106 -0.11 -179.4886 0.2295 -179.8326 120.7041 -59.358 -119.8051 60.1328 -0.1264 179.8889 179.6554 -0.3293 -0.2307 179.5482 -179.99 -0.2112 -0.074 179.9126 179.9822 -0.0312 -179.9284 0.0158 0.0039 179.9481 -179.979 0.0747 0.0379 -179.9084 -0.3128 179.3572 179.074 -1.256 0.4701 -179.0891 -179.1965 1.2443 106.9925 -72.9719 -73.3325 106.703 -0.1883 179.3724 -179.9689 -0.4083 0.0156 179.9785 -179.9292 0.0337 -0.0186 -179.9776 179.9281 -0.0309 -0.5436 179.0615 179.4188 -0.9762 0.1761 179.9636 -179.4447 0.3428 -179.8795 -0.0743 -0.2809 179.5243 -0.0084 179.9503 -179.9711 -0.0123 -179.813 0.3144 0.3978 -179.4748 -0.1539 179.9047 179.6351 -0.3063 0.0318 179.9611 -179.7717 0.1576 -0.0982 -179.9932 179.8418 -0.0532 0.1605 -179.9439 -179.7692 0.1264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12375 LenP2D= 39640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.36D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00605 0.00892 0.01201 0.01281 0.01326 0.01471 0.01503 0.01577 0.01587 0.01686 0.01696 0.01711 0.01786 0.01833 0.01952 0.02040 0.02045 0.02046 0.02064 0.02082 0.02085 0.02090 0.02110 0.02119 0.02131 0.02137 0.02159 0.02162 0.02164 0.02169 0.02185 0.02203 0.02804 0.04880 0.07106 0.08515 0.09309 0.15574 0.15952 0.15990 0.15997 0.15999 0.16000 0.16000 0.16001 0.16002 0.16051 0.16079 0.16151 0.21338 0.22000 0.22005 0.22456 0.22615 0.22714 0.23541 0.23901 0.24087 0.24537 0.24565 0.24670 0.24938 0.24996 0.25044 0.26295 0.29103 0.30314 0.30464 0.32874 0.32995 0.33249 0.34198 0.34335 0.34636 0.34688 0.34846 0.34864 0.34913 0.34967 0.35069 0.35116 0.35163 0.35177 0.35318 0.35933 0.36235 0.38150 0.38796 0.40187 0.41299 0.41647 0.42436 0.42848 0.43189 0.43646 0.43761 0.44437 0.45206 0.45580 0.46324 0.46823 0.46859 0.47464 0.47933 0.50561 0.50830 0.59853 0.85157 RFO step: Lambda=-3.23372022D-06. 1 2 3 0.00209750 0.00000479 0.00000000 0.00000282 0.00000183 0.00000183 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.39773 2.61010 2.53834 2.66619 1.93398 2.88124 2.70024 2.65051 2.88163 2.09333 2.09373 2.78616 2.66973 2.70170 2.65590 2.66978 2.69374 2.07007 2.69037 2.81890 2.66423 2.07009 2.06779 2.68002 2.07121 2.67228 2.07067 2.77944 2.71284 2.69661 2.67881 2.07063 2.07052 2.79414 2.67788 2.65537 2.06567 2.65404 2.06880 2.68598 2.07023 2.06922 2.05126 2.24393 1.99109 2.04674 1.91889 2.25568 2.10856 1.79606 1.95606 1.95078 1.95373 1.94990 1.85970 1.89624 2.09474 2.29215 1.91968 2.26085 2.10265 1.89382 2.28514 2.10422 2.08554 2.10108 2.09567 2.08190 2.12001 2.08010 2.07800 2.11079 2.09439 2.11752 2.06451 2.10114 2.07572 2.11007 2.09740 2.07284 2.11079 2.09956 1.99873 2.12524 2.15922 2.06865 2.15409 2.05956 2.10534 2.09090 2.08695 2.10561 2.09140 2.08618 2.09891 2.10997 2.07362 2.10521 2.08664 2.09107 2.10611 2.20297 1.97398 2.09516 2.05838 2.12954 2.10644 2.08739 2.08932 2.08880 2.09958 2.09462 0.05614 3.13818 -3.10944 0.03318 3.07258 -0.08496 -0.00784 3.11780 -0.01095 -2.11296 2.08387 -3.14146 1.03972 -1.04664 0.00993 -3.12214 3.14153 0.00946 3.13003 0.03393 0.00057 -3.09553 0.00812 -3.13678 2.11173 -1.03317 -2.08730 1.05098 -0.00455 3.13911 3.12606 -0.01346 -0.00735 3.13426 -3.13693 0.00469 -0.00262 3.13716 -3.14125 -0.00147 -3.13747 0.00280 0.00051 3.14078 3.14063 -0.00093 0.00132 -3.14025 -0.01235 -3.10147 3.08389 -0.00523 0.01457 -3.12178 3.10490 -0.03145 2.34931 -0.79334 -0.73986 2.40068 -0.00464 3.13161 3.13693 -0.01001 0.00055 3.14119 -3.13972 0.00091 -0.00025 3.14145 3.14131 -0.00017 -0.08124 3.01436 3.06148 -0.12611 0.04689 -3.13489 -3.05123 0.05018 -3.13813 -0.02125 -0.04230 3.07458 -0.00069 3.14079 -3.14133 0.00015 -3.13112 0.02747 0.04983 -3.07476 -0.01955 3.13749 3.08243 -0.04372 0.00413 3.13753 -3.11269 0.02071 -0.01985 -3.14071 3.10564 -0.01522 0.02775 -3.13451 -3.10564 0.01528 -0.00027 -0.00031 0.00005 -0.00044 0.00011 0.00010 -0.00022 0.00018 0.00012 0.00001 0.00000 -0.00009 0.00023 -0.00020 0.00010 0.00009 -0.00009 0.00017 -0.00001 -0.00003 -0.00013 0.00004 0.00007 -0.00008 0.00009 -0.00009 0.00005 -0.00010 0.00005 0.00015 0.00013 0.00003 0.00004 0.00004 0.00007 0.00001 0.00002 0.00001 0.00002 0.00007 0.00001 0.00004 -0.00015 0.00030 0.00007 -0.00037 -0.00001 0.00010 -0.00009 -0.00007 0.00002 0.00003 0.00002 0.00004 -0.00003 0.00005 0.00000 -0.00006 -0.00003 0.00005 -0.00002 0.00006 -0.00007 0.00001 0.00010 0.00006 -0.00015 -0.00004 -0.00016 0.00020 0.00002 0.00003 -0.00006 0.00001 0.00002 -0.00002 0.00006 0.00001 -0.00007 0.00002 0.00003 -0.00005 0.00016 0.00001 -0.00017 0.00000 0.00001 0.00000 -0.00006 -0.00001 0.00008 -0.00001 -0.00004 0.00005 -0.00011 -0.00003 0.00014 0.00002 -0.00011 0.00010 -0.00021 0.00026 -0.00005 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00003 -0.00003 0.00000 -0.00002 -0.00002 0.00005 0.00003 0.00011 -0.00003 0.00009 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 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0.00061 0.00249 0.00110 0.00241 0.00103 0.00348 0.00515 0.00356 0.00523 -0.00196 -0.00055 -0.00159 -0.00018 0.00009 0.00028 -0.00025 -0.00006 -0.00028 -0.00006 -0.00027 -0.00006 0.00046 -0.00037 -0.00133 -0.00216 -0.00366 -0.00189 -0.00288 -0.00111 0.00203 0.00131 0.00121 0.00048 0.00017 -0.00005 -0.00002 -0.00024 -0.00523 0.00443 -0.00696 0.00270 0.00019 -0.00038 0.00194 0.00136 -0.00040 -0.00117 0.00033 -0.00043 0.00063 0.00041 0.00122 0.00100 -0.00053 -0.00031 0.00023 0.00045 -0.00043 -0.00072 0.00002 -0.00089 0.00021 0.00029 -0.00045 0.00032 0.00033 0.00004 0.00000 -0.00024 0.00038 -0.00040 0.00014 0.00012 -0.00006 0.00037 -0.00006 -0.00004 -0.00023 0.00008 0.00016 -0.00012 0.00020 -0.00013 0.00010 0.00015 0.00021 0.00038 0.00018 0.00006 0.00009 0.00010 0.00016 0.00001 -0.00005 -0.00006 0.00006 0.00008 0.00003 0.00009 -0.00038 0.00095 0.00078 -0.00172 -0.00007 0.00037 -0.00029 -0.00012 -0.00008 0.00020 0.00004 0.00025 -0.00027 0.00014 0.00001 -0.00015 -0.00011 0.00021 -0.00010 0.00016 -0.00017 0.00001 0.00039 0.00033 -0.00064 -0.00028 -0.00021 0.00052 0.00011 0.00018 -0.00029 0.00004 0.00006 -0.00009 0.00023 0.00013 -0.00036 0.00008 0.00019 -0.00027 0.00019 -0.00010 -0.00009 0.00002 0.00017 -0.00021 -0.00022 -0.00015 0.00037 -0.00001 -0.00025 0.00026 -0.00012 0.00000 0.00018 0.00022 -0.00056 0.00032 -0.00071 0.00093 -0.00041 0.00012 -0.00002 -0.00009 -0.00010 0.00004 0.00006 0.00004 -0.00010 0.00007 -0.00068 -0.00067 0.00319 0.00131 0.00699 -0.00210 0.00691 -0.00218 -0.00003 0.00003 0.00030 -0.00073 -0.00067 -0.00040 0.00054 0.00021 0.00118 0.00085 0.00028 -0.00169 -0.00048 -0.00245 -0.00051 -0.00001 -0.00066 -0.00016 -0.00080 -0.00030 -0.00087 -0.00059 -0.00049 -0.00021 0.00029 -0.00007 -0.00013 -0.00049 0.00085 0.00061 0.00040 0.00016 -0.00080 -0.00045 -0.00026 0.00010 -0.00021 -0.00020 0.00010 0.00010 -0.00099 -0.00159 0.00100 0.00040 0.00215 0.00088 0.00272 0.00145 0.00166 0.00357 0.00108 0.00299 -0.00179 -0.00050 -0.00144 -0.00015 0.00009 0.00029 -0.00026 -0.00006 -0.00026 -0.00006 -0.00026 -0.00006 0.00101 0.00051 -0.00104 -0.00154 -0.00395 -0.00197 -0.00348 -0.00151 0.00204 0.00141 0.00155 0.00091 0.00017 -0.00004 -0.00003 -0.00023 -0.00545 0.00427 -0.00739 0.00234 0.00037 -0.00033 0.00231 0.00162 -0.00047 -0.00116 0.00017 -0.00052 0.00074 0.00036 0.00146 0.00109 -0.00069 -0.00032 0.00000 0.00037 2.39729 2.60938 2.53836 2.66531 1.93419 2.88154 2.69979 2.65083 2.88196 2.09337 2.09372 2.78592 2.67011 2.70130 2.65604 2.66990 2.69367 2.07044 2.69031 2.81886 2.66400 2.07017 2.06795 2.67990 2.07141 2.67216 2.07077 2.77958 2.71305 2.69699 2.67899 2.07070 2.07062 2.79424 2.67804 2.65538 2.06562 2.65399 2.06885 2.68605 2.07026 2.06931 2.05089 2.24487 1.99187 2.04503 1.91882 2.25604 2.10827 1.79594 1.95598 1.95098 1.95377 1.95015 1.85943 1.89639 2.09475 2.29201 1.91957 2.26106 2.10255 1.89398 2.28496 2.10424 2.08592 2.10142 2.09502 2.08162 2.11979 2.08062 2.07811 2.11097 2.09410 2.11755 2.06457 2.10105 2.07595 2.11019 2.09704 2.07292 2.11098 2.09929 1.99892 2.12514 2.15913 2.06868 2.15427 2.05935 2.10512 2.09074 2.08732 2.10560 2.09115 2.08643 2.09880 2.10998 2.07380 2.10543 2.08608 2.09139 2.10540 2.20390 1.97357 2.09528 2.05836 2.12945 2.10634 2.08743 2.08938 2.08884 2.09948 2.09469 0.05546 3.13751 -3.10626 0.03449 3.07957 -0.08706 -0.00093 3.11562 -0.01099 -2.11293 2.08416 3.14099 1.03905 -1.04704 0.01047 -3.12193 -3.14049 0.01030 3.13031 0.03225 0.00009 -3.09798 0.00762 -3.13679 2.11107 -1.03333 -2.08811 1.05067 -0.00541 3.13852 3.12558 -0.01367 -0.00707 3.13419 -3.13706 0.00420 -0.00177 3.13777 -3.14084 -0.00131 -3.13827 0.00235 0.00026 3.14088 3.14043 -0.00114 0.00142 -3.14015 -0.01334 -3.10306 3.08489 -0.00484 0.01672 -3.12090 3.10762 -0.03000 2.35097 -0.78976 -0.73878 2.40367 -0.00643 3.13111 3.13549 -0.01016 0.00065 3.14148 -3.13998 0.00085 -0.00051 3.14140 3.14105 -0.00022 -0.08023 3.01487 3.06044 -0.12765 0.04294 -3.13686 -3.05471 0.04867 -3.13609 -0.01984 -0.04075 3.07549 -0.00052 3.14075 -3.14136 -0.00008 -3.13658 0.03174 0.04244 -3.07242 -0.01918 3.13717 3.08474 -0.04210 0.00365 3.13636 -3.11251 0.02020 -0.01912 -3.14035 3.10711 -0.01413 0.02706 -3.13484 -3.10564 0.01565 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000440 0.000084 0.009705 0.002095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.127094e-06 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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 22 22 23 23 24 21 3 15 21 36 5 6 9 7 25 26 8 11 8 13 14 10 27 12 15 12 28 29 17 30 18 31 16 19 20 18 32 33 21 22 23 34 24 35 24 37 38 1.2688 1.3812 1.3432 1.4109 1.0234 1.5247 1.4289 1.4026 1.5249 1.1077 1.108 1.4744 1.4128 1.4297 1.4054 1.4128 1.4255 1.0954 1.4237 1.4917 1.4099 1.0954 1.0942 1.4182 1.096 1.4141 1.0958 1.4708 1.4356 1.427 1.4176 1.0957 1.0957 1.4786 1.4171 1.4052 1.0931 1.4045 1.0948 1.4214 1.0955 1.095 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 3 2 2 21 5 5 6 4 4 4 7 7 25 4 4 8 5 5 8 6 6 7 4 4 10 9 9 12 6 6 12 10 10 11 7 7 17 8 8 18 2 2 10 15 15 19 13 13 18 14 14 17 16 16 21 16 16 23 1 1 3 19 19 24 20 20 24 22 22 23 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 24 24 24 15 21 36 36 6 9 9 7 25 26 25 26 26 8 11 11 8 13 13 7 14 14 10 27 27 12 15 15 12 28 28 11 29 29 17 30 30 18 31 31 10 16 16 19 20 20 18 32 32 17 33 33 21 22 22 23 34 34 3 19 19 24 35 35 24 37 37 23 38 38 117.5286 128.5675 114.0811 117.2698 109.9445 129.2407 120.8118 102.9069 112.074 111.7716 111.9405 111.7211 106.5532 108.6467 120.0198 131.3306 109.9898 129.537 120.4729 108.5082 130.9286 120.5631 119.4924 120.3832 120.0729 119.2843 121.4674 119.1812 119.0607 120.9395 119.9998 121.3247 118.288 120.3866 118.9298 120.8979 120.1723 118.7648 120.9391 120.2961 114.5187 121.7673 123.7141 118.525 123.4205 118.0041 120.627 119.7996 119.5733 120.6424 119.8285 119.5291 120.2588 120.8924 118.8096 120.6198 119.5557 119.8094 120.6712 126.221 113.1006 120.0439 117.9364 122.0136 120.6901 119.5988 119.7094 119.6792 120.2971 120.013 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 3 3 2 2 36 36 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 25 25 26 26 4 4 11 11 4 4 8 8 5 5 13 13 5 5 8 8 6 6 7 7 4 4 27 27 9 9 15 15 9 9 12 12 6 6 28 28 7 7 30 30 8 8 31 31 2 2 10 10 15 15 20 20 15 15 19 19 13 13 32 32 16 16 22 22 16 16 21 21 16 16 34 34 19 19 35 35 20 20 37 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 3 3 15 15 21 21 21 21 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 21 36 10 16 1 19 1 19 7 25 26 7 25 26 8 11 8 11 10 27 10 27 8 13 8 13 8 13 7 14 7 14 12 28 12 28 6 14 6 14 17 30 17 30 18 31 18 31 12 15 12 15 11 29 11 29 2 16 2 16 10 29 10 29 18 32 18 32 17 33 17 33 19 20 19 20 21 22 21 22 23 34 23 34 14 33 14 33 1 3 1 3 24 35 24 35 24 37 24 37 23 38 23 38 22 38 22 3.2166 179.8047 -178.1579 1.901 176.0461 -4.8676 -0.4493 178.6369 -0.6276 -121.0637 119.3968 180.0076 59.5714 -59.9681 0.5689 -178.8855 -180.0039 0.5418 179.3374 1.9442 0.0326 -177.3607 0.4655 -179.7243 120.9934 -59.1964 -119.5937 60.2165 -0.2605 179.8579 179.1103 -0.7713 -0.4213 179.5801 -179.7328 0.2686 -0.15 179.7461 -179.9802 -0.084 -179.7637 0.1604 0.0294 179.9534 179.945 -0.0533 0.0754 -179.9229 -0.7079 -177.7013 176.6936 -0.2998 0.8349 -178.865 177.8978 -1.8021 134.6053 -45.4548 -42.3911 137.5488 -0.2658 179.4279 179.7328 -0.5735 0.0317 179.9768 -179.8929 0.0522 -0.0144 179.9921 179.984 -0.0096 -4.6547 172.7101 175.4097 -7.2256 2.6865 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= 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 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 0 296.2374999999998 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3.949628 3.458934 1.095444 2.175334 5.413108 3.173530 4.689233 5.916830 5.524198 4.580509 7.118226 6.234103 7.312796 8.349001 7.597516 8.562372 5.331895 5.305659 5.044213 0.000000 6.062952 2.639940 3.858086 3.906400 5.414975 3.430359 5.773919 4.789654 3.440441 2.168115 2.178464 1.094228 7.121126 5.474785 2.691196 3.984217 7.591735 6.880621 4.940309 4.707649 4.938372 6.243823 6.046084 6.717100 5.986849 5.959670 4.345048 2.511087 0.000000 12.049763 9.008952 10.268971 4.325167 2.948403 4.537550 2.181422 3.460411 5.583362 6.768015 5.925030 6.892093 1.096037 3.956812 8.112198 8.654041 2.185201 3.455470 10.014344 8.136327 10.827983 10.770467 9.052208 10.337128 3.063840 3.073145 5.829464 6.407545 7.943115 0.000000 10.959207 7.369327 8.737883 4.280059 4.608029 2.947175 3.466931 2.188250 5.406636 5.533896 3.170159 4.572656 3.956552 1.095751 6.960980 8.064934 3.452994 2.182602 9.389701 8.086703 9.746628 10.530808 9.379497 10.530836 5.328053 5.312838 6.396072 2.658427 5.139850 5.052540 0.000000 13.639930 10.289306 11.639046 5.791616 4.817786 5.364703 3.426334 3.912206 7.186859 8.084767 6.507346 7.772960 2.180939 3.447442 9.549964 10.312501 1.095733 2.177913 11.714848 9.913039 12.393615 12.606667 10.951634 12.261480 5.142840 5.142371 7.715943 6.575425 8.683384 2.513624 4.350622 0.000000 13.177010 9.622234 11.003293 5.775166 5.423524 4.785022 3.915844 3.428660 7.119760 7.606327 5.473370 6.875356 3.450786 2.177518 9.089548 10.073568 2.177386 1.095674 11.456089 9.893030 11.941339 12.506081 11.087095 12.342748 5.987350 5.977596 7.934786 5.141174 7.567457 4.352718 2.511884 2.498367 0.000000 5.859993 4.120320 4.820281 3.584434 4.454490 4.496421 5.633044 5.646404 2.575033 2.757156 4.617944 3.867594 6.874841 6.903273 2.790128 2.184034 7.934806 7.945804 3.447681 1.093104 4.701498 3.926691 2.167137 3.444058 4.169176 4.962694 2.348664 5.592795 4.467083 7.182338 7.225632 8.912054 8.929520 0.000000 2.575068 4.894679 4.050376 7.930822 8.940776 8.769475 10.246840 10.145361 6.545879 6.025940 8.403296 7.095176 11.551976 11.377388 4.656571 3.456736 12.646231 12.566040 2.158745 3.928269 2.663270 1.094760 3.450552 2.191158 8.832970 9.055962 6.052933 9.246101 7.027242 11.813150 11.505034 13.657244 13.526442 5.020600 0.000000 2.533572 2.026981 1.023417 6.722091 8.099548 6.960082 8.989427 8.395096 5.560909 4.412627 6.095830 4.764958 10.371930 9.327628 3.220603 3.778765 11.136986 10.668033 3.346955 5.201026 2.088337 4.558072 6.035318 5.776840 8.568911 8.192680 5.718137 6.615122 4.241915 10.953095 9.140627 12.214248 11.453065 5.817654 4.720241 0.000000 6.211702 5.888814 6.095604 5.902289 6.449157 6.924452 7.723464 7.954414 4.920361 5.143059 7.097875 6.291196 8.809710 9.217867 4.714950 3.449676 9.962514 10.142635 3.913146 2.166868 5.389157 3.433501 1.095520 2.182624 5.874343 6.822905 4.338518 8.045571 6.746961 8.905237 9.602670 10.847667 11.138176 2.489745 4.358433 7.107034 0.000000 4.995153 6.202441 5.834404 7.744940 8.464963 8.748475 9.817143 9.950963 6.513885 6.405572 8.682307 7.590639 10.988586 11.232945 5.422130 3.952364 12.160187 12.268934 3.439100 3.444770 4.663976 2.173281 2.185456 1.094984 8.048551 8.671716 5.865260 9.606723 7.788977 11.100817 11.519882 13.088972 13.266871 4.342841 2.537314 6.714981 2.512049 0.000000 0.6927382 0.1048622 0.0945830 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= 256 256 256 256 256 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12304 LenP2D= 39259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 256 256 256 256 256 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -991.713250852798 -991.597374416854 0.115876435944 -991.940031565495 -0.342657148641 -992.008802990564 -0.068771425069 -992.060001329040 -0.051198338476 -992.064723658904 -0.004722329863 -992.065332967096 -0.000609308192 -992.065395816635 -0.000062849539 -992.065405477938 -0.000009661303 -992.065535731960 -0.000130254022 -992.065548416897 -0.000012684937 -992.065540043043 0.000008373854 -992.065549829056 -0.000009786013 -992.065550182116 -0.000000353060 -992.065550184766 -0.000000002649 -992.065550185006 -0.000000000240 -992.065550185084 -0.000000000078 -992.065550185125 -0.000000000040 -992.065550185 18 9.881230457157e+02 -5.869863510266e+03 2.108589408765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 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. -1.16494114e+00 1.11185713e+00 1.84507595e-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 8 7 7 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 0.074447125 -0.012222828 0.007197429 -0.017176096 -0.016630149 -0.004093556 0.007261807 0.010283558 0.001126647 -0.011433437 0.001241405 -0.001496510 0.000394752 0.000127394 0.004872841 -0.008360980 0.004431419 0.015408273 0.009838970 -0.002081210 -0.003915986 0.011907471 0.000930124 0.012699384 0.004257727 0.000683356 -0.002068927 0.012766686 -0.002474924 0.007250584 0.004092995 -0.003352688 -0.011725041 -0.004146623 -0.002310908 -0.010254006 -0.006161238 0.001609645 0.003766496 -0.006912968 -0.000958454 -0.009353331 0.000840157 0.014767213 0.000509091 -0.010579572 -0.015228029 -0.000674004 -0.009891225 0.003417458 0.009757248 -0.003125092 -0.002223926 -0.012927010 0.009606591 -0.004995583 0.000748797 -0.011349444 0.001985957 -0.001264250 -0.057526396 -0.002859866 -0.006499005 0.011561144 -0.007471116 0.000651086 -0.002898529 0.011256473 0.000420980 0.005044019 0.009810119 0.001320540 0.000246158 0.000664376 0.000883119 0.000088677 0.000079978 0.000671156 0.002826430 0.000575143 0.004583946 -0.001927071 -0.000724522 -0.004810998 0.003119062 -0.000756383 -0.001831836 -0.001136429 0.001390809 0.006044512 0.000358183 -0.001227528 -0.005764005 -0.004618802 0.000806866 0.000706049 -0.004061479 0.000024737 -0.002668743 -0.001557918 0.000015324 -0.000346443 0.000298096 -0.001253868 -0.000103635 0.002784179 0.007214090 0.000786038 -0.001382721 0.002721733 -0.000041897 0.002505793 0.002734803 0.000434963 0.074447125 0.010848699 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -992.073987269731 -992.079222442105 -0.005235172373 -992.079136056314 0.000086385791 -992.079250883232 -0.000114826918 -992.079254029811 -0.000003146580 -992.079243122248 0.000010907563 -992.079251528598 -0.000008406350 -992.079246352818 0.000005175780 -992.079252051424 -0.000005698606 -992.079252298032 -0.000000246608 -992.079252300746 -0.000000002713 -992.079252300764 -0.000000000018 -992.079252300794 -0.000000000030 -992.079252300852 -0.000000000058 -992.079252301 14 9.871103191733e+02 -5.829246038799e+03 2.088814798199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 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. (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 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 -18.740958 -14.074929 -14.052996 -10.011249 -9.963154 -9.947199 -9.938469 -9.930320 -9.928307 -9.927992 -9.927565 -9.924913 -9.921156 -9.919442 -9.918901 -9.917250 -9.917186 -9.915898 -9.913073 -9.911723 -9.911577 -9.911485 -9.911197 -9.910943 -0.971981 -0.927950 -0.817373 -0.807659 -0.789311 -0.767928 -0.731853 -0.720001 -0.706960 -0.699463 -0.679754 -0.660766 -0.631229 -0.618220 -0.607246 -0.582786 -0.557201 -0.537092 -0.533779 -0.528116 -0.514371 -0.500793 -0.470685 -0.460308 -0.449178 -0.436578 -0.426349 -0.414230 -0.412149 -0.409397 -0.407843 -0.401271 -0.396175 -0.387006 -0.382624 -0.370152 -0.365696 -0.363249 -0.345479 -0.341676 -0.337894 -0.332683 -0.329130 -0.318672 -0.317559 -0.315562 -0.299590 -0.298046 -0.272320 -0.259378 -0.258036 -0.245807 -0.233469 -0.225131 -0.216634 -0.208753 -0.194334 -0.094809 -0.084498 -0.069278 -0.050773 -0.034332 -0.025978 0.002551 0.013413 0.064800 0.072179 0.074339 0.090705 0.094291 0.098845 0.107680 0.115139 0.116226 0.121376 0.123223 0.125822 0.128073 0.136482 0.140517 0.149946 0.155344 0.166154 0.171265 0.175999 0.181692 0.186160 0.195886 0.199437 0.204482 0.206042 0.212195 0.219079 0.223037 0.228207 0.235213 0.244812 0.251039 0.256193 0.262758 0.264530 0.271901 0.275935 0.281041 0.283695 0.286824 0.296188 0.298413 0.301744 0.312194 0.321429 0.326313 0.331967 0.334324 0.339342 0.346382 0.353410 0.357156 0.359391 0.364358 0.365545 0.368789 0.371000 0.375580 0.376384 0.384263 0.388609 0.393099 0.394798 0.397790 0.401226 0.407457 0.411087 0.415969 0.424499 0.426381 0.431150 0.431902 0.440164 0.446215 0.448885 0.457175 0.463269 0.476162 0.487710 0.494793 0.504113 0.512953 0.519502 0.524287 0.527658 0.546234 0.552599 0.559929 0.563693 0.578477 0.579686 0.595124 0.601548 0.607097 0.617695 0.620697 0.632852 0.649241 0.652788 0.668612 0.680029 0.681654 0.689360 0.701393 0.717024 0.725396 0.747042 0.779910 0.785670 0.794121 0.804679 0.827248 0.841590 0.847147 0.855402 0.867322 0.880011 0.909965 0.923405 0.934692 0.940615 0.944713 0.948932 0.966973 0.987357 0.989845 1.006291 1.013505 1.027087 1.042562 1.055106 1.092859 1.104408 1.114329 1.130556 1.139572 1.154259 1.163933 1.191558 1.203434 1.206214 1.214415 1.228968 1.251280 1.296635 1.302036 1.356597 1.410412 1.421039 1.458994 1.463645 1.473644 1.475078 1.703901 22.249415 22.381469 22.459703 22.487012 22.533195 22.557628 22.569578 22.575684 22.601077 22.614641 22.641550 22.656439 22.670283 22.688370 22.702839 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0.16892 1.17439 0.81397 0.75416 0.58037 0.95651 0.90491 0.74822 0.17582 0.05936 0.20276 1.17442 0.81410 0.75659 0.53790 0.91248 0.93284 0.75566 -0.02147 0.15381 0.22948 1.17442 0.81412 0.75629 0.54339 0.91912 0.92282 0.76080 0.03274 0.07236 0.23003 0.50543 0.25142 0.50486 0.24560 0.51667 0.20482 0.51569 0.24317 0.51354 0.23042 0.51631 0.24158 0.51617 0.24338 0.51584 0.25733 0.51586 0.25676 0.51480 0.21171 0.50896 0.21205 0.48797 0.16419 0.51515 0.25009 0.51478 0.24625 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 O N N 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 -0.271396 0.003534 -0.436376 0.278837 -0.702452 0.182617 0.277823 0.183569 -0.610819 0.399106 -0.397316 -0.398789 -0.424939 -0.396649 -0.086915 0.232685 -0.235918 -0.235953 0.146525 -0.363844 0.119861 -0.370463 -0.245813 -0.226098 0.243152 0.249536 0.278508 0.241135 0.256046 0.242110 0.240451 0.226828 0.227376 0.273486 0.278988 0.347840 0.234757 0.238969 0.00000 -1.37842313e+00 1.18025605e+00 3.21549915e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5036 2.9999 0.8173 4.6843 -148.6357 -131.3288 -130.1999 11.5000 1.0968 10.1240 -11.9142 5.3926 6.5216 11.5000 1.0968 10.1240 -253.3762 9.6930 11.3981 42.2635 86.7941 17.5091 -22.8940 -12.7837 9.8108 -4.4384 -12825.7787 -1276.7596 -782.0744 530.4759 108.1488 11.1659 -245.7262 -44.3120 -280.5389 -2302.6377 -2117.2010 -355.2491 100.1433 -3.2696 -16.1230 0 -992.0792523 5.754E-9 1.451E-4 -8.8579214,4.0092951,4.8486263,8.5499348,0.8154337,7.5269539 C01 [X(C21H14N2O1)] -1.3784231 1.180256 0.3215499 @ -0.000277916 -0.000042058 -0.000264085 0.000317204 -0.000184838 -0.000168741 -0.000348325 0.000634678 0.000179869 -0.000222785 -0.000046132 -0.000163931 -0.000003703 -0.000007353 0.000080257 -0.000076327 0.000178932 0.000367950 0.000012163 -0.000131042 -0.000212688 0.000138147 0.000148869 0.000226751 0.000016459 -0.000213535 -0.000216101 0.000083626 -0.000006377 0.000037638 0.000208439 -0.000008295 -0.000148360 -0.000223562 0.000004413 0.000107046 -0.000078060 -0.000091608 -0.000166768 -0.000094467 0.000021255 0.000011301 0.000077498 0.000130770 -0.000058849 -0.000165805 -0.000219923 -0.000052743 -0.000015098 0.000078286 0.000158373 0.000131585 -0.000039881 -0.000101339 0.000055498 0.000013196 -0.000210798 0.000019997 0.000229272 0.000128772 0.000091142 -0.000488906 0.000347939 -0.000011784 0.000106402 -0.000003435 -0.000040237 0.000019181 0.000032111 0.000013688 -0.000060087 -0.000001435 0.000018539 0.000010381 0.000022549 0.000011098 0.000043724 0.000019117 0.000179962 0.000132372 0.000051538 0.000019599 -0.000017524 -0.000051345 0.000016001 -0.000071578 -0.000043569 -0.000052087 0.000043048 0.000071960 -0.000034096 -0.000022486 -0.000046911 -0.000007465 0.000034326 0.000042395 -0.000007379 -0.000023446 -0.000049210 -0.000047341 -0.000108099 0.000030189 0.000016540 -0.000016856 0.000020134 0.000239551 -0.000063853 0.000059376 -0.000002223 0.000015752 -0.000025398 0.000041926 0.000019017 -0.000009560 296.2374999999998 AuxInfo=1/0/N:17,18,23,24,13,14,20,22,12,11,5,9,7,10,4,8,6,16,19,15,21,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:38O1N2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s4;s9;s6;s10s11;s7;s8;s2s10;s15;s13;s14s17;s16;s16;s1s3s19;s19;s20;s22s23;s5;s5;s9;s11;s12;s13;s14;s17;s18;s20;s22;s3;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000266875 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C21H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:17,18,23,24,13,14,20,22,12,11,5,9,7,10,4,8,6,16,19,15,21,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:38O1N2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s4;s9;s6;s10s11;s7;s8;s2s10;s15;s13;s14s17;s16;s16;s1s3s19;s19;s20;s22s23;s5;s5;s9;s11;s12;s13;s14;s17;s18;s20;s22;s3;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1964.inp" -scrdir="/scratch/" chk=000266875-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 000266875 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000644 0.000150 0.037874 0.012245 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.848868e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1761.2417316409 268 632 268 81 81 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 38 38 38 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 0 296.2374999999998 AuxInfo=1/0/N:17,18,23,24,13,14,20,22,12,11,5,9,7,10,4,8,6,16,19,15,21,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:38O1N2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s4;s9;s6;s10s11;s7;s8;s2s10;s15;s13;s14s17;s16;s16;s1s3s19;s19;s20;s22s23;s5;s5;s9;s11;s12;s13;s14;s17;s18;s20;s22;s3;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.637388 0.000000 2.329568 1.381206 0.000000 7.876405 4.729756 6.005623 0.000000 9.108567 6.142186 7.364843 1.524689 0.000000 8.447017 5.003292 6.368834 1.428905 2.419246 0.000000 10.253733 7.023475 8.336761 2.385084 1.524892 2.357115 0.000000 9.899781 6.458048 7.825590 2.358542 2.420708 1.474370 1.429678 0.000000 6.516894 3.586190 4.764947 1.402587 2.645275 2.462146 3.767640 3.691356 0.000000 5.629187 2.385885 3.664483 2.442903 3.909198 2.836300 4.766455 4.289800 1.425464 0.000000 7.797103 4.242312 5.608275 2.461211 3.756259 1.412759 3.745131 2.630742 2.854222 2.470134 0.000000 6.403578 2.884486 4.231154 2.812471 4.321483 2.432801 4.738021 3.860793 2.458486 1.423681 1.409851 0.000000 11.628462 8.418412 9.728749 3.771407 2.651249 3.691003 1.405443 2.461145 5.131083 6.170735 5.027641 6.108489 0.000000 11.003383 7.463581 8.844159 3.744845 3.761039 2.626579 2.468615 1.412787 5.025557 5.432566 3.332941 4.720514 2.860810 0.000000 4.146919 1.343229 2.329588 3.819998 5.186681 4.326974 6.192081 5.779921 2.545011 1.491696 3.820826 2.514545 7.588300 6.913487 0.000000 3.719750 2.459225 2.756375 4.557863 5.726718 5.316377 6.910843 6.704113 3.194368 2.612281 5.004312 3.781444 8.262872 7.921090 1.470814 0.000000 12.579389 9.208042 10.562092 4.752695 3.901295 4.270465 2.432068 2.816530 6.154049 7.007009 5.417443 6.677260 1.418207 2.460201 8.478916 9.273938 0.000000 12.296050 8.789120 10.167919 4.741190 4.328863 3.859747 2.820264 2.432789 6.109485 6.696008 4.724277 6.092927 2.463571 1.414112 8.186573 9.123554 1.417563 0.000000 2.452205 2.867673 2.411188 5.937264 7.082992 6.681623 8.301691 8.090589 4.549963 3.893174 6.268290 4.954555 9.651536 9.292057 2.498159 1.435575 10.676139 10.515438 0.000000 4.901456 3.769086 4.179187 4.399063 5.335015 5.312769 6.576047 6.556562 3.183362 3.088936 5.271905 4.290547 7.845298 7.819023 2.551777 1.426984 8.923576 8.910821 2.453748 0.000000 1.268823 2.515581 1.410889 6.626915 7.882396 7.197084 9.008084 8.649828 5.271891 4.370703 6.580680 5.194172 10.387859 9.765492 2.883695 2.527121 11.331160 11.051988 1.478595 3.814421 0.000000 2.919929 4.284409 3.716582 6.910748 7.907229 7.772695 9.207183 9.126532 5.542232 5.089838 7.471841 6.211112 10.505729 10.370100 3.808242 2.481514 11.600437 11.538330 1.417072 2.834177 2.492742 0.000000 5.137160 4.917299 5.029721 5.639067 6.387644 6.625339 7.685236 7.793486 4.481510 4.492382 6.647056 5.682301 8.874406 9.067587 3.828466 2.460358 10.009090 10.093209 2.817829 1.405161 4.294491 2.443279 0.000000 4.322523 5.132122 4.852436 6.786648 7.606402 7.751844 8.937735 8.999583 5.515555 5.333430 7.637896 6.519149 10.159364 10.274207 4.327180 2.857443 11.301969 11.351895 2.444066 2.456316 3.784958 1.404459 1.421357 0.000000 9.310947 6.602524 7.748703 2.195726 1.107744 3.190308 2.194243 3.189916 3.017147 4.339755 4.460546 4.906123 3.019681 4.460339 5.495123 5.768699 4.329796 4.907091 7.121648 5.111718 8.093785 7.773820 5.988382 7.282004 0.000000 9.170532 6.339305 7.495683 2.192115 1.107952 3.176605 2.191664 3.178773 3.014731 4.330188 4.438206 4.885103 3.022018 4.447808 5.470891 5.999269 4.327184 4.898281 7.258279 5.707968 7.995326 8.071319 6.711227 7.830200 1.775950 0.000000 6.301285 3.889817 4.855811 2.172886 2.930852 3.456059 4.310408 4.529764 1.095434 2.190175 3.948898 3.453108 5.572157 5.916304 2.772119 2.985781 6.742311 6.884766 4.237473 2.803908 5.112092 5.053936 3.926207 4.926061 3.060672 3.041958 0.000000 8.486501 4.921266 6.247748 3.461070 4.606545 2.187974 4.284846 2.954401 3.949628 3.458934 1.095444 2.175334 5.413109 3.173531 4.689232 5.916830 5.524198 4.580510 7.118225 6.234104 7.312796 8.349001 7.597516 8.562372 5.331895 5.305660 5.044213 0.000000 6.062952 2.639940 3.858086 3.906399 5.414975 3.430359 5.773919 4.789654 3.440441 2.168115 2.178464 1.094227 7.121126 5.474785 2.691195 3.984217 7.591735 6.880621 4.940309 4.707648 4.938371 6.243822 6.046083 6.717099 5.986848 5.959670 4.345048 2.511087 0.000000 12.049762 9.008951 10.268971 4.325167 2.948402 4.537549 2.181422 3.460410 5.583361 6.768015 5.925030 6.892093 1.096036 3.956812 8.112198 8.654040 2.185201 3.455470 10.014343 8.136327 10.827983 10.770467 9.052207 10.337128 3.063839 3.073145 5.829464 6.407545 7.943115 0.000000 10.959207 7.369328 8.737884 4.280059 4.608030 2.947175 3.466930 2.188251 5.406637 5.533897 3.170159 4.572657 3.956552 1.095751 6.960980 8.064934 3.452993 2.182602 9.389701 8.086704 9.746628 10.530808 9.379498 10.530836 5.328053 5.312838 6.396073 2.658427 5.139850 5.052540 0.000000 13.639929 10.289305 11.639046 5.791616 4.817786 5.364703 3.426334 3.912206 7.186858 8.084766 6.507346 7.772960 2.180938 3.447441 9.549963 10.312501 1.095733 2.177913 11.714848 9.913039 12.393615 12.606667 10.951634 12.261480 5.142840 5.142371 7.715944 6.575425 8.683384 2.513624 4.350622 0.000000 13.177010 9.622234 11.003293 5.775167 5.423525 4.785022 3.915844 3.428660 7.119760 7.606327 5.473371 6.875357 3.450786 2.177518 9.089548 10.073568 2.177387 1.095675 11.456088 9.893031 11.941339 12.506081 11.087096 12.342748 5.987351 5.977596 7.934787 5.141175 7.567457 4.352718 2.511883 2.498368 0.000000 5.859993 4.120320 4.820281 3.584433 4.454490 4.496421 5.633044 5.646404 2.575034 2.757155 4.617944 3.867593 6.874841 6.903273 2.790128 2.184034 7.934806 7.945804 3.447681 1.093104 4.701498 3.926691 2.167137 3.444058 4.169176 4.962694 2.348664 5.592795 4.467082 7.182337 7.225633 8.912054 8.929520 0.000000 2.575068 4.894678 4.050375 7.930821 8.940776 8.769474 10.246840 10.145360 6.545878 6.025939 8.403295 7.095175 11.551976 11.377387 4.656571 3.456735 12.646231 12.566040 2.158745 3.928268 2.663269 1.094760 3.450551 2.191158 8.832969 9.055961 6.052933 9.246100 7.027241 11.813149 11.505034 13.657243 13.526442 5.020599 0.000000 2.533572 2.026981 1.023418 6.722091 8.099548 6.960082 8.989428 8.395096 5.560909 4.412627 6.095830 4.764958 10.371930 9.327628 3.220603 3.778765 11.136986 10.668034 3.346954 5.201026 2.088337 4.558072 6.035318 5.776839 8.568911 8.192680 5.718137 6.615122 4.241915 10.953095 9.140627 12.214248 11.453065 5.817654 4.720240 0.000000 6.211702 5.888814 6.095604 5.902289 6.449157 6.924453 7.723464 7.954413 4.920361 5.143059 7.097874 6.291196 8.809710 9.217867 4.714951 3.449676 9.962514 10.142635 3.913146 2.166868 5.389156 3.433501 1.095520 2.182624 5.874343 6.822905 4.338518 8.045571 6.746960 8.905236 9.602670 10.847667 11.138176 2.489745 4.358433 7.107035 0.000000 4.995153 6.202441 5.834403 7.744939 8.464962 8.748475 9.817143 9.950963 6.513885 6.405572 8.682306 7.590638 10.988586 11.232945 5.422130 3.952364 12.160186 12.268934 3.439100 3.444769 4.663975 2.173281 2.185456 1.094984 8.048551 8.671715 5.865259 9.606722 7.788976 11.100816 11.519882 13.088971 13.266871 4.342840 2.537314 6.714981 2.512049 0.000000 C21H14N2O 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 0 296.2374999999998 AuxInfo=1/0/N:17,18,23,24,13,14,20,22,12,11,5,9,7,10,4,8,6,16,19,15,21,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:38O1N2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6s7;s4;s9;s6;s10s11;s7;s8;s2s10;s15;s13;s14s17;s16;s16;s1s3s19;s19;s20;s22s23;s5;s5;s9;s11;s12;s13;s14;s17;s18;s20;s22;s3;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6927383 0.1048622 0.0945830 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= 14878 NPrTT= 77574 LenC2= 12304 LenP2D= 39259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 256 256 256 256 256 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -991.736222707123 -991.140328978919 0.595893728204 -991.736858727021 -0.596529748102 -992.001367853986 -0.264509126965 -992.028976090193 -0.027608236207 -992.075397964056 -0.046421873863 -992.078823666705 -0.003425702649 -992.079221200338 -0.000397533633 -992.079270945115 -0.000049744777 -992.079275895475 -0.000004950361 -992.079254633356 0.000021262119 -992.079255689009 -0.000001055653 -992.079247005187 0.000008683823 -992.079267669942 -0.000020664756 -992.079268379984 -0.000000710042 -992.079268408994 -0.000000029010 -992.079268410234 -0.000000001239 -992.079268410271 -0.000000000038 -992.079268410335 -0.000000000064 -992.079268410 19 9.871101502637e+02 -5.829245896275e+03 2.088814745960e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237754 IEndB= 237754 NGot= 402653184 MDV= 402504163 LenX= 402504163 LenY= 402431898 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652532 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= 710000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 1.20D+03 1.64D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 2.83D+02 3.50D+00. 114 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.34D+00 1.09D-01. 114 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.16D-03 5.21D-03. 98 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 3.11D-07 5.51D-05. 17 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 2.76D-11 3.21D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 4.76D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 574 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 445.373 -8.971 240.592 12.384 11.668 125.008 799.403 -50.087 556.590 47.863 34.046 232.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5355.400S Sat Mar 3 10:07:38 2018 -18.74096 -14.07494 -14.05300 -10.01125 -9.96316 -9.94721 -9.93847 -9.93032 -9.92831 -9.92799 -9.92757 -9.92492 -9.92116 -9.91944 -9.91890 -9.91725 -9.91718 -9.91591 -9.91308 -9.91172 -9.91157 -9.91148 -9.91119 -9.91094 -0.97198 -0.92795 -0.81737 -0.80766 -0.78931 -0.76793 -0.73185 -0.72000 -0.70696 -0.69946 -0.67975 -0.66077 -0.63123 -0.61822 -0.60725 -0.58279 -0.55720 -0.53709 -0.53378 -0.52812 -0.51437 -0.50079 -0.47069 -0.46031 -0.44918 -0.43658 -0.42635 -0.41423 -0.41215 -0.40940 -0.40785 -0.40127 -0.39618 -0.38701 -0.38262 -0.37015 -0.36570 -0.36325 -0.34549 -0.34168 -0.33789 -0.33268 -0.32913 -0.31867 -0.31756 -0.31556 -0.29959 -0.29804 -0.27232 -0.25938 -0.25804 -0.24580 -0.23347 -0.22513 -0.21663 -0.20876 -0.19433 -0.09481 -0.08450 -0.06928 -0.05078 -0.03433 -0.02598 0.00255 0.01341 0.06479 0.07217 0.07434 0.09071 0.09426 0.09883 0.10767 0.11513 0.11623 0.12138 0.12322 0.12582 0.12806 0.13648 0.14051 0.14994 0.15533 0.16610 0.17126 0.17598 0.18168 0.18615 0.19587 0.19943 0.20445 0.20603 0.21220 0.21905 0.22303 0.22820 0.23522 0.24479 0.25099 0.25618 0.26274 0.26451 0.27190 0.27596 0.28103 0.28365 0.28681 0.29620 0.29840 0.30175 0.31216 0.32143 0.32634 0.33196 0.33435 0.33936 0.34637 0.35342 0.35715 0.35936 0.36435 0.36553 0.36877 0.37098 0.37559 0.37635 0.38425 0.38858 0.39310 0.39477 0.39779 0.40124 0.40746 0.41110 0.41596 0.42448 0.42637 0.43112 0.43191 0.44017 0.44617 0.44891 0.45718 0.46327 0.47616 0.48769 0.49478 0.50410 0.51296 0.51949 0.52430 0.52766 0.54621 0.55259 0.55994 0.56370 0.57847 0.57970 0.59511 0.60155 0.60710 0.61771 0.62070 0.63285 0.64924 0.65279 0.66863 0.68004 0.68169 0.68940 0.70138 0.71703 0.72539 0.74704 0.77991 0.78569 0.79412 0.80467 0.82728 0.84162 0.84715 0.85543 0.86731 0.88000 0.90994 0.92340 0.93468 0.94064 0.94472 0.94892 0.96698 0.98737 0.98987 1.00626 1.01349 1.02708 1.04256 1.05512 1.09282 1.10440 1.11426 1.13053 1.13955 1.15423 1.16393 1.19155 1.20343 1.20620 1.21441 1.22896 1.25128 1.29664 1.30197 1.35658 1.41039 1.42103 1.45898 1.46364 1.47364 1.47508 1.70393 22.24941 22.38147 22.45970 22.48701 22.53320 22.55762 22.56958 22.57569 22.60107 22.61464 22.64155 22.65643 22.67028 22.68837 22.70284 22.71469 22.73433 22.74988 22.76937 22.78777 22.81799 31.41331 31.52545 41.56202 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 O N N 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 -0.271400 0.003626 -0.436344 0.278602 -0.702425 0.182697 0.277887 0.183549 -0.610804 0.399205 -0.397228 -0.398830 -0.425007 -0.396653 -0.087332 0.232773 -0.235922 -0.236015 0.146763 -0.363805 0.119798 -0.370532 -0.245787 -0.226107 0.243184 0.249556 0.278518 0.241126 0.256037 0.242132 0.240439 0.226839 0.227396 0.273516 0.278999 0.347839 0.234752 0.238961 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 O N N C C C C C C C C C C C C C C C C C C C C C -0.271400 0.003626 -0.088505 0.278602 -0.209685 0.182697 0.277887 0.183549 -0.332286 0.399205 -0.156102 -0.142793 -0.182875 -0.156215 -0.087332 0.232773 -0.009083 -0.008619 0.146763 -0.090289 0.119798 -0.091534 -0.011036 0.012854 0.00000 -1.38350789e+00 1.16902166e+00 -3.40187246e-01 4.45372963e+02 -8.97098162e+00 2.40592002e+02 1.23841298e+01 1.16680133e+01 1.25007718e+02 0.0002 0.0004 0.0005 1.1395 3.3555 7.3436 31.5419 39.7772 48.6090 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5265 39.7751 48.6041 94.3569 128.4900 133.2671 143.3651 174.5228 204.2440 235.1685 244.2490 256.9789 290.7915 344.7925 390.1586 413.7272 426.6687 438.7200 447.1862 463.1623 473.0206 483.6805 504.3943 524.0207 546.9671 555.7977 599.2235 615.4370 635.7304 656.9331 665.2260 677.6325 710.3855 711.8418 742.7156 744.8345 761.5620 778.6421 779.1374 792.0126 796.4184 817.2518 846.3426 864.3406 870.0651 893.2985 909.7218 941.1210 962.7932 971.6912 976.4153 986.8025 987.5627 996.1703 1010.2455 1025.1551 1028.7520 1072.6422 1087.3970 1100.1879 1129.4863 1132.7301 1133.5467 1163.4859 1169.9423 1177.5426 1188.4222 1202.9525 1217.2483 1248.8506 1257.4749 1286.5281 1295.0290 1305.4281 1348.1171 1365.5657 1385.0930 1389.3212 1395.0326 1426.4399 1440.1270 1444.1589 1449.2966 1460.9552 1469.9042 1489.5401 1507.7409 1567.2766 1581.9710 1590.8021 1614.1982 1621.3875 1623.9440 1628.5324 2982.2706 3026.5111 3123.0348 3130.4931 3134.5603 3136.1692 3136.7986 3143.9164 3151.5988 3162.3620 3165.3737 3166.2728 3174.8411 3534.4874 5.8300 4.7578 6.2379 6.0907 5.3632 4.2506 4.4939 5.5067 6.4199 4.0591 2.6130 5.5060 6.4839 5.7678 6.5171 3.0815 3.0112 2.9869 6.4024 4.7074 7.6434 4.3067 3.7974 5.9041 6.1346 4.9076 5.7752 4.8900 4.9531 2.7701 4.6394 5.9430 6.6930 2.9673 3.1513 2.2258 1.3629 2.6831 3.7163 1.5520 3.8676 4.3729 1.5925 4.7927 1.3765 1.4932 1.4467 1.4867 1.5701 1.7105 3.5611 1.3674 1.3626 6.4776 1.3422 2.1719 2.6085 3.1490 3.0589 2.1128 2.0733 1.2235 1.6383 1.6598 1.1977 1.0929 1.7247 1.8303 2.3188 1.9383 2.8892 2.0415 1.5447 1.8630 3.8596 6.0090 2.5651 3.3865 6.5166 1.1860 3.7187 2.1238 2.6263 2.6735 2.9723 3.5703 4.3573 6.5958 7.0968 6.6242 6.3026 7.3257 7.1430 6.2246 1.0609 1.0993 1.0855 1.0894 1.0906 1.0882 1.0885 1.0947 1.0903 1.1003 1.0957 1.0950 1.0993 1.0786 0.0034 0.0044 0.0087 0.0319 0.0522 0.0445 0.0544 0.0988 0.1578 0.1323 0.0918 0.2142 0.3230 0.4040 0.5845 0.3108 0.3230 0.3387 0.7543 0.5950 1.0076 0.5936 0.5692 0.9552 1.0813 0.8932 1.2218 1.0913 1.1794 0.7044 1.2096 1.6078 1.9900 0.8859 1.0242 0.7275 0.4657 0.9584 1.3292 0.5736 1.4453 1.7208 0.6721 2.1096 0.6139 0.7020 0.7054 0.7758 0.8575 0.9515 2.0004 0.7845 0.7830 3.7873 0.8071 1.3448 1.6266 2.1347 2.1311 1.5067 1.5583 0.9249 1.2403 1.3238 0.9659 0.8929 1.4352 1.5606 2.0243 1.7811 2.6917 1.9909 1.5264 1.8705 4.1328 6.6021 2.8994 3.8513 7.4720 1.4218 4.5441 2.6097 3.2502 3.3620 3.7837 4.6672 5.8361 9.5458 10.4643 9.8768 9.6757 11.3468 11.0988 9.7264 5.5591 5.9329 6.2379 6.2901 6.3134 6.3060 6.3103 6.3750 6.3803 6.4830 6.4685 6.4679 6.5285 7.9387 0.2046 0.2393 0.3757 1.4763 2.2399 0.2984 0.4257 0.2527 0.7566 6.2627 7.4909 1.5517 2.1627 3.2545 5.6594 8.8420 3.6494 0.2206 10.0470 2.8807 2.3178 0.6065 1.7991 2.3607 0.3521 4.2881 0.9354 3.2544 9.5799 2.7240 2.6018 4.9165 8.3546 2.0659 13.9039 43.6193 161.0312 46.7236 0.8778 48.6573 0.2069 0.2530 26.5606 4.6218 0.1919 3.3220 0.9910 2.5208 4.6899 9.4799 8.8265 0.8871 0.4673 9.4384 0.7509 1.8934 15.4403 3.7589 14.5360 12.8450 71.7469 1.9760 6.6521 16.9680 1.1229 3.0365 2.0913 3.6046 32.7118 9.0608 67.2994 33.5174 1.3176 2.5872 24.3026 7.7892 6.1543 22.7804 50.6573 14.2287 19.9383 27.4216 1.8071 10.8503 17.1047 5.3933 4.8030 38.1559 2.5864 0.6434 49.4664 2.6723 3.9174 399.7938 12.1379 7.1423 3.6641 4.6581 14.1421 8.1340 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