Gaussian 09 GINC-KIMIK2019 CBGUSER 000176542 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.20199999999988 0 1 AuxInfo=1/0/N:20,19,16,17,18,15,12,13,14,10,11,9,6,8,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1s2;s1;s4;s2s5;s3s6;s5;s7;s9;s6;s8;s10s11;s9;s12;s13s16;s11;s15;s18s19;s4;s2;s3;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26766.inp" -scrdir="/scratch/" chk=000176542.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000176542 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 14 14 14 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 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 3 4 5 4 7 22 8 23 6 21 7 9 8 12 10 13 11 15 14 24 14 18 16 25 17 26 27 19 28 17 29 30 20 31 20 32 33 1.3678 1.5131 1.4271 1.452 1.3953 1.0093 1.391 1.008 1.5088 1.0967 1.4061 1.4029 1.4085 1.3811 1.3795 1.3785 1.4188 1.4106 1.3962 1.0849 1.413 1.4043 1.3968 1.084 1.398 1.0844 1.0889 1.395 1.0869 1.4075 1.087 1.0869 1.3947 1.0884 1.3903 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 4 7 1 1 8 1 1 1 2 2 6 1 1 7 4 4 8 2 2 5 3 3 6 5 5 11 7 7 14 9 9 14 6 6 16 8 8 17 10 10 11 9 9 19 12 12 17 13 13 16 11 11 20 15 15 20 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 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 4 5 5 7 22 22 8 23 23 2 6 21 6 21 21 7 9 9 8 12 12 5 10 10 6 13 13 11 15 15 14 24 24 14 18 18 16 25 25 17 26 26 11 27 27 19 28 28 17 29 29 16 30 30 20 31 31 20 32 32 19 33 33 109.2312 122.7002 103.2119 105.3437 124.8621 123.5548 110.7901 123.8893 125.2122 108.8703 101.9511 109.4507 113.19 111.7849 111.0874 110.1856 128.1762 121.6328 108.3125 130.2539 121.4192 111.5411 126.9937 121.1746 109.5046 129.2051 121.2903 117.2003 123.9525 118.8423 118.2722 121.3516 120.374 120.1096 119.2593 120.631 117.6655 121.5035 120.8308 117.7415 121.5959 120.6624 121.5865 118.3406 120.0719 120.9132 120.966 118.1181 120.9045 119.6634 119.4318 120.9781 119.6171 119.4047 120.954 120.4643 118.5816 120.0253 119.949 120.0254 120.0007 119.9586 120.0402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 3 3 3 5 5 5 3 3 4 4 7 7 7 22 22 22 4 4 22 22 1 1 23 23 1 1 2 2 21 21 1 1 9 9 1 1 7 7 4 4 12 12 4 4 8 8 2 2 5 5 3 3 6 6 5 5 15 15 5 5 11 11 7 7 24 24 9 9 18 18 9 9 14 14 6 6 25 25 8 8 26 26 9 9 28 28 12 12 29 29 11 11 31 31 15 15 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 3 3 3 3 4 4 4 4 4 4 5 5 5 5 4 4 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 15 15 15 15 14 14 14 14 14 14 14 14 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 8 23 8 23 2 6 21 2 6 21 7 9 7 9 1 6 21 1 6 21 5 10 5 10 6 13 6 13 8 12 8 12 8 12 2 10 2 10 11 15 11 15 3 13 3 13 16 25 16 25 14 24 14 24 17 26 17 26 14 18 14 18 19 28 19 28 11 27 11 27 10 27 10 27 20 31 20 31 17 29 17 29 16 30 16 30 20 32 20 32 13 30 13 30 19 33 19 33 18 33 18 33 -4.2563 179.3597 116.5149 -59.8691 124.4474 4.5986 -113.0969 -7.5909 -127.4398 114.8648 -120.7169 58.4388 2.841 -178.0033 9.4481 122.0607 -111.588 162.2805 -85.107 41.2444 -7.8122 178.3787 -161.0963 25.0946 1.9802 -178.0109 178.3062 -1.6849 -3.3854 178.0094 -120.15 61.2448 113.1291 -65.4761 3.0995 177.3217 -176.1209 -1.8987 -178.06 2.7532 1.0092 -178.1776 1.1285 -178.8796 179.8811 -0.127 178.7749 -1.0653 0.3266 -179.5136 174.9361 -4.5319 1.6689 -177.7991 179.8739 -0.0071 -0.1163 -179.9973 -0.0015 179.9559 179.2285 -0.8142 179.9476 0.5599 0.7733 -178.6144 -0.658 179.6909 178.8154 -0.8357 -0.1701 179.4751 179.8732 -0.4817 0.3489 -179.7773 -179.694 0.1798 -0.2903 179.9163 179.551 -0.2424 0.1504 -179.9222 -179.9674 -0.04 -0.2488 179.9468 179.1559 -0.6484 0.0546 -179.8729 179.8485 -0.079 0.1831 179.9156 -179.693 0.0395 -0.2363 -179.9686 179.5679 -0.1644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9632 LenP2D= 31921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.00D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00571 0.01183 0.01464 0.01567 0.01760 0.01859 0.01916 0.01958 0.01968 0.01990 0.02028 0.02033 0.02059 0.02060 0.02075 0.02081 0.02093 0.02097 0.02165 0.02173 0.02180 0.02191 0.02208 0.02238 0.02252 0.02256 0.02582 0.03550 0.05195 0.06533 0.07285 0.09202 0.10367 0.14291 0.15793 0.15932 0.15992 0.15999 0.16000 0.16000 0.16003 0.16005 0.16016 0.16031 0.20215 0.21319 0.21996 0.22022 0.22248 0.22629 0.22746 0.23294 0.23868 0.24442 0.24838 0.25026 0.26983 0.30759 0.33643 0.34025 0.34942 0.35004 0.35164 0.35186 0.35196 0.35272 0.35315 0.35432 0.35497 0.35724 0.36482 0.38002 0.39351 0.39681 0.41289 0.42428 0.42870 0.42954 0.43315 0.43774 0.44212 0.44534 0.45628 0.45706 0.45784 0.45907 0.46184 0.46408 0.47352 0.47677 0.47915 0.48527 0.55710 RFO step: Lambda=-1.02546468D-06. 1 2 3 0.00164406 0.00000314 0.00000000 0.00000465 0.00000363 0.00000363 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 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 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 2.84511 2.88844 2.74654 2.82789 2.63980 1.92111 2.66943 1.94018 2.86398 2.09594 2.66201 2.67981 2.68202 2.65247 2.69348 2.67129 2.75330 2.71245 2.64586 2.06922 2.71238 2.70850 2.67913 2.07202 2.67256 2.06887 2.07197 2.63848 2.07041 2.67914 2.06874 2.07115 2.64012 2.07299 2.70775 2.07100 2.06987 1.85649 1.96945 1.84507 1.91354 2.13090 2.17740 1.87976 1.91915 2.04410 1.80739 1.81436 1.92477 2.01817 1.91368 1.97405 1.92375 2.22445 2.13494 1.90157 2.27367 2.10789 1.91015 2.26290 2.10994 1.94372 2.22941 2.11003 2.04151 2.16455 2.07709 2.06223 2.11054 2.11031 2.08759 2.07173 2.12386 2.07647 2.10918 2.09748 2.05895 2.11562 2.10854 2.12988 2.08594 2.06737 2.10468 2.07821 2.09988 2.09383 2.09613 2.09321 2.11920 2.07834 2.08564 2.11405 2.07087 2.09827 2.10512 2.09380 2.08424 2.09351 2.10042 2.08923 0.22154 2.46744 2.23686 -1.80042 1.90343 -0.21239 -2.33345 -0.19435 -2.31017 1.85196 -1.89666 1.25457 0.12550 -3.00646 0.20436 2.17670 -1.84970 2.99262 -1.31823 0.93856 -0.13587 3.02726 -2.91261 0.25051 -0.14109 3.00849 -2.31358 0.83600 0.13475 -3.01764 -1.83355 1.29724 2.22261 -0.92978 0.00298 3.12526 3.13552 -0.02539 -3.12729 0.02357 0.02501 -3.10732 0.00107 3.13530 -3.13094 0.00329 -3.13013 0.02274 -0.00042 -3.13073 3.12780 0.00152 0.00986 -3.11641 3.12905 0.00049 -0.00387 -3.13243 -0.01048 3.13193 3.12233 -0.01844 -3.13957 0.03313 0.01146 -3.09902 0.00435 -3.13888 3.13063 -0.01260 -0.00384 3.13938 3.13691 -0.00306 0.00877 -3.13556 -3.13199 0.00687 -0.00171 -3.13725 3.12868 -0.00686 0.00173 -3.13779 3.13034 -0.00918 0.00552 -3.12987 3.11561 -0.01978 0.00105 3.14057 3.13660 -0.00707 0.00814 -3.14147 -3.13068 0.00289 -0.01555 3.13401 3.11987 -0.01376 0.00021 -0.00004 -0.00009 0.00002 -0.00003 0.00002 0.00013 0.00007 0.00010 0.00003 0.00001 0.00009 0.00000 0.00006 0.00006 0.00001 0.00005 0.00005 0.00003 0.00002 0.00002 0.00004 0.00004 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00004 0.00002 0.00002 -0.00008 0.00002 0.00008 0.00002 0.00001 0.00000 0.00004 0.00007 0.00006 -0.00006 0.00007 -0.00003 -0.00002 0.00002 0.00002 -0.00004 0.00003 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00005 0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00009 0.00001 0.00015 0.00002 0.00004 -0.00001 0.00000 0.00002 -0.00003 0.00005 0.00003 0.00002 0.00000 -0.00002 0.00002 0.00005 0.00006 0.00010 0.00013 0.00002 0.00001 -0.00006 -0.00008 0.00006 0.00006 -0.00011 -0.00011 0.00000 -0.00002 0.00004 0.00002 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00003 -0.00020 0.00020 0.00028 0.00002 0.00052 0.00013 0.00024 -0.00004 -0.00002 0.00004 0.00008 0.00002 -0.00007 -0.00010 -0.00005 0.00005 0.00000 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00009 -0.00001 0.00001 -0.00001 0.00000 -0.00010 0.00001 0.00004 0.00000 -0.00001 0.00039 0.00064 0.00056 0.00013 -0.00018 0.00024 0.00006 0.00118 0.00105 -0.00050 -0.00011 0.00009 -0.00023 0.00006 0.00060 -0.00033 0.00026 0.00008 0.00017 0.00004 -0.00022 0.00005 0.00003 -0.00007 -0.00012 -0.00019 0.00031 -0.00006 0.00010 -0.00004 0.00003 -0.00010 0.00008 0.00000 -0.00002 0.00001 -0.00004 0.00004 0.00000 -0.00016 0.00006 0.00009 0.00002 0.00004 -0.00006 0.00005 -0.00003 -0.00002 0.00015 -0.00010 -0.00005 -0.00004 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-0.00005 -0.00018 -0.00016 -0.00025 -0.00011 0.00011 0.00000 -0.00010 0.00014 0.00011 0.00002 0.00001 0.00008 0.00005 0.00003 0.00004 0.00009 0.00002 0.00002 0.00008 0.00000 0.00000 0.00000 0.00001 0.00005 0.00004 0.00000 0.00001 0.00001 0.00012 0.00002 0.00002 -0.00061 -0.00046 -0.00011 0.00010 0.00096 0.00119 0.00021 0.00011 0.00065 -0.00007 0.00032 -0.00037 -0.00024 -0.00015 0.00047 0.00010 -0.00013 0.00003 -0.00006 0.00009 -0.00005 -0.00009 0.00016 -0.00008 -0.00013 0.00008 0.00005 0.00003 -0.00007 0.00005 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00001 -0.00015 0.00014 0.00000 -0.00004 0.00003 -0.00006 -0.00010 0.00015 -0.00002 0.00002 0.00000 -0.00003 0.00009 -0.00007 -0.00004 -0.00002 0.00005 0.00003 0.00006 -0.00009 0.00002 0.00007 -0.00009 0.00093 0.00198 0.00018 0.00123 -0.00125 -0.00109 -0.00164 -0.00036 -0.00020 -0.00074 0.00150 0.00122 0.00046 0.00017 0.00021 0.00043 0.00075 0.00665 0.00687 0.00718 0.00008 0.00002 -0.00651 -0.00656 -0.00040 0.00020 -0.00120 -0.00060 0.00096 -0.00006 0.00096 -0.00006 0.00096 -0.00006 -0.00034 -0.00028 -0.00007 -0.00002 0.00017 0.00012 -0.00014 -0.00019 -0.00035 -0.00090 0.00055 0.00000 0.00086 0.00124 -0.00026 0.00011 0.00009 0.00024 0.00003 0.00017 -0.00044 -0.00048 0.00021 0.00017 0.00029 0.00018 0.00034 0.00023 -0.00017 0.00000 -0.00023 -0.00005 0.00013 0.00007 -0.00002 -0.00007 -0.00029 -0.00024 -0.00018 -0.00013 -0.00006 -0.00013 -0.00017 -0.00024 0.00031 0.00029 -0.00006 -0.00008 -0.00016 0.00002 -0.00012 0.00005 0.00006 0.00020 -0.00013 0.00002 -0.00010 -0.00027 -0.00008 -0.00026 -0.00011 -0.00017 -0.00004 -0.00010 0.00011 0.00018 -0.00003 0.00004 0.00030 -0.00014 -0.00019 0.00050 -0.00016 -0.00003 0.00034 -0.00003 -0.00001 -0.00015 0.00008 0.00004 -0.00003 0.00016 0.00004 -0.00008 -0.00004 0.00014 0.00005 0.00002 0.00000 0.00011 0.00000 0.00002 0.00005 -0.00002 0.00001 -0.00009 0.00000 0.00006 0.00003 0.00000 -0.00009 0.00002 0.00015 0.00002 0.00001 -0.00023 0.00017 0.00044 0.00023 0.00078 0.00141 0.00026 0.00125 0.00168 -0.00057 0.00020 -0.00028 -0.00047 -0.00009 0.00107 -0.00023 0.00012 0.00011 0.00011 0.00014 -0.00026 -0.00004 0.00019 -0.00015 -0.00025 -0.00011 0.00036 -0.00003 0.00003 0.00001 0.00005 -0.00010 0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00015 -0.00008 0.00023 0.00002 0.00000 -0.00002 -0.00001 -0.00013 0.00013 0.00013 -0.00007 -0.00005 -0.00007 0.00012 -0.00005 0.00001 -0.00015 0.00014 0.00001 0.00011 -0.00012 0.00000 0.00014 -0.00013 -0.00069 0.00251 -0.00021 0.00299 -0.00068 0.00000 -0.00123 -0.00099 -0.00030 -0.00154 0.00122 0.00059 0.00130 0.00067 0.00041 0.00008 0.00109 0.00743 0.00710 0.00811 0.00031 -0.00004 -0.00678 -0.00713 0.00118 0.00177 -0.00197 -0.00138 0.00073 -0.00084 0.00151 -0.00006 0.00108 -0.00049 -0.00101 -0.00069 -0.00042 -0.00010 0.00068 0.00044 -0.00001 -0.00026 -0.00121 -0.00175 0.00018 -0.00036 0.00159 0.00208 -0.00013 0.00036 0.00041 0.00024 0.00002 -0.00014 -0.00015 -0.00001 0.00050 0.00063 0.00019 0.00010 0.00043 0.00033 -0.00004 0.00004 -0.00029 -0.00021 0.00017 -0.00006 0.00033 0.00010 -0.00028 -0.00005 -0.00018 0.00004 -0.00013 -0.00013 -0.00023 -0.00023 0.00048 0.00042 -0.00001 -0.00007 -0.00015 0.00007 -0.00029 -0.00007 0.00003 0.00013 -0.00005 0.00005 -0.00034 -0.00056 -0.00029 -0.00051 -0.00013 -0.00012 -0.00013 -0.00012 0.00018 0.00017 0.00008 0.00008 2.84541 2.88830 2.74635 2.82839 2.63964 1.92108 2.66977 1.94015 2.86398 2.09579 2.66210 2.67985 2.68199 2.65263 2.69352 2.67121 2.75327 2.71259 2.64590 2.06924 2.71238 2.70861 2.67914 2.07204 2.67261 2.06885 2.07198 2.63839 2.07041 2.67920 2.06877 2.07115 2.64003 2.07300 2.70790 2.07103 2.06988 1.85626 1.96962 1.84551 1.91377 2.13168 2.17881 1.88002 1.92041 2.04578 1.80682 1.81456 1.92449 2.01769 1.91358 1.97512 1.92352 2.22457 2.13505 1.90168 2.27381 2.10763 1.91011 2.26309 2.10979 1.94347 2.22929 2.11039 2.04148 2.16457 2.07710 2.06228 2.11044 2.11036 2.08759 2.07172 2.12388 2.07646 2.10921 2.09745 2.05880 2.11554 2.10877 2.12990 2.08594 2.06735 2.10467 2.07808 2.10002 2.09395 2.09606 2.09316 2.11913 2.07846 2.08559 2.11406 2.07072 2.09841 2.10513 2.09391 2.08412 2.09351 2.10055 2.08910 0.22084 2.46995 2.23664 -1.79743 1.90274 -0.21239 -2.33468 -0.19534 -2.31048 1.85042 -1.89544 1.25516 0.12679 -3.00579 0.20477 2.17678 -1.84862 3.00005 -1.31112 0.94667 -0.13556 3.02721 -2.91938 0.24339 -0.13991 3.01026 -2.31556 0.83462 0.13548 -3.01848 -1.83204 1.29719 2.22370 -0.93026 0.00198 3.12458 3.13510 -0.02548 -3.12661 0.02401 0.02500 -3.10757 -0.00014 3.13354 -3.13075 0.00293 -3.12854 0.02483 -0.00056 -3.13037 3.12820 0.00176 0.00988 -3.11656 3.12890 0.00048 -0.00338 -3.13180 -0.01028 3.13203 3.12276 -0.01811 -3.13961 0.03317 0.01118 -3.09923 0.00452 -3.13894 3.13096 -0.01250 -0.00412 3.13933 3.13673 -0.00301 0.00864 -3.13569 -3.13222 0.00664 -0.00123 -3.13682 3.12866 -0.00693 0.00158 -3.13773 3.13005 -0.00925 0.00555 -3.12975 3.11556 -0.01973 0.00072 3.14001 3.13632 -0.00758 0.00801 -3.14159 -3.13081 0.00277 -0.01538 3.13418 3.11995 -0.01368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000038 0.009576 0.001645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.740891e-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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 3 4 5 4 7 22 8 23 6 21 7 9 8 12 10 13 11 15 14 24 14 18 16 25 17 26 27 19 28 17 29 30 20 31 20 32 33 1.5056 1.5285 1.4534 1.4965 1.3969 1.0166 1.4126 1.0267 1.5156 1.1091 1.4087 1.4181 1.4193 1.4036 1.4253 1.4136 1.457 1.4354 1.4001 1.095 1.4353 1.4333 1.4177 1.0965 1.4143 1.0948 1.0964 1.3962 1.0956 1.4177 1.0947 1.096 1.3971 1.097 1.4329 1.0959 1.0953 -DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 4 4 7 1 1 8 1 1 1 2 2 6 1 1 7 4 4 8 2 2 5 3 3 6 5 5 11 7 7 14 9 9 14 6 6 16 8 8 17 10 10 11 9 9 19 12 12 17 13 13 16 11 11 20 15 15 20 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 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 4 5 5 7 22 22 8 23 23 2 6 21 6 21 21 7 9 9 8 12 12 5 10 10 6 13 13 11 15 15 14 24 24 14 18 18 16 25 25 17 26 26 11 27 27 19 28 28 17 29 29 16 30 30 20 31 31 20 32 32 19 33 33 106.369 112.8412 105.7147 109.6378 122.0918 124.7559 107.7026 109.9594 117.1183 103.5558 103.9552 110.2812 115.6324 109.6457 113.105 110.2228 127.4517 122.3232 108.9522 130.2718 120.7732 109.4435 129.6546 120.8907 111.367 127.7356 120.8958 116.9701 124.0193 119.0085 118.1572 120.925 120.9119 119.6102 118.7015 121.6882 118.9727 120.8473 120.1769 117.9694 121.2159 120.8105 122.0329 119.5154 118.4516 120.589 119.0724 120.3145 119.9674 120.0994 119.9323 121.4212 119.0801 119.4986 121.1259 118.6521 120.2219 120.6148 119.9659 119.4183 119.9493 120.345 119.7042 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 3 3 3 5 5 5 3 3 4 4 7 7 7 22 22 22 4 4 22 22 1 1 23 23 1 1 2 2 21 21 1 1 9 9 1 1 7 7 4 4 12 12 4 4 8 8 2 2 5 5 3 3 6 6 5 5 15 15 5 5 11 11 7 7 24 24 9 9 18 18 9 9 14 14 6 6 25 25 8 8 26 26 9 9 28 28 12 12 29 29 11 11 31 31 15 15 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 3 3 3 3 4 4 4 4 4 4 5 5 5 5 4 4 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 15 15 15 15 14 14 14 14 14 14 14 14 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 8 23 8 23 2 6 21 2 6 21 7 9 7 9 1 6 21 1 6 21 5 10 5 10 6 13 6 13 8 12 8 12 8 12 2 10 2 10 11 15 11 15 3 13 3 13 16 25 16 25 14 24 14 24 17 26 17 26 14 18 14 18 19 28 19 28 11 27 11 27 10 27 10 27 20 31 20 31 17 29 17 29 16 30 16 30 20 32 20 32 13 30 13 30 19 33 19 33 18 33 18 12.6932 141.3741 128.1626 -103.1565 109.0585 -12.1692 -133.6966 -11.1356 -132.3633 106.1093 -108.6705 71.8817 7.1905 -172.2573 11.7088 124.7155 -105.9802 171.4645 -75.5288 53.7755 -7.7846 173.449 -166.8802 14.3534 -8.0838 172.374 -132.5586 47.8992 7.7204 -172.8983 -105.0548 74.3266 127.3464 -53.2722 0.171 179.0643 179.6522 -1.4545 -179.1804 1.3506 1.4328 -178.0362 0.0612 179.6393 -179.3894 0.1886 -179.3433 1.3032 -0.0243 -179.3778 179.2095 0.0871 0.565 -178.5574 179.2811 0.028 -0.222 -179.4751 -0.6002 179.4466 178.8965 -1.0567 -179.8843 1.8983 0.6569 -177.5605 0.2494 -179.8447 179.3719 -0.7222 -0.22 179.8731 179.7317 -0.1752 0.5022 -179.6543 -179.45 0.3936 -0.0979 -179.7509 179.2601 -0.393 0.099 -179.7824 179.3553 -0.5261 0.316 -179.3285 178.5112 -1.1333 0.0604 179.9413 179.714 -0.4051 0.4663 -179.9931 -179.3748 0.1658 -0.8912 179.5653 178.7553 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.20199999999988 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5.630184 0.000000 5.799032 5.486434 5.311647 4.815713 6.855322 3.425743 6.685629 3.911268 8.142860 7.856219 9.141210 2.182915 3.455921 8.981166 8.702407 1.094732 2.181123 10.453523 10.049635 10.860312 5.139826 5.477677 5.915107 8.010676 2.517916 4.359586 9.908994 8.203660 0.000000 5.760856 6.223564 4.690279 5.396578 6.840568 3.901790 7.065112 3.417533 7.856864 8.256879 8.957062 3.444852 2.169812 9.101279 8.105961 2.177487 1.096003 10.079568 9.320547 10.245047 5.999055 6.575042 5.003731 8.646886 4.351090 2.507783 10.059919 7.513929 2.503676 0.000000 5.999722 6.290580 6.580258 6.947265 4.631103 8.028279 4.893744 7.792726 3.477140 4.122015 2.182983 9.299739 8.895523 2.725555 3.938447 10.244941 10.055051 1.096978 3.448694 2.167502 7.463391 6.917436 6.772756 4.824401 9.684276 8.980334 2.482040 5.033677 11.248902 10.944476 0.000000 5.175275 6.965242 5.298224 6.666568 4.677304 7.426947 5.918106 6.701372 3.453233 6.232527 3.949127 8.824612 7.570535 5.384260 2.163121 9.507919 8.945691 3.436427 1.095928 2.190168 7.070525 7.925477 4.791154 7.308155 9.494153 7.337806 5.991658 2.496704 10.600640 9.702499 4.346177 0.000000 6.395966 7.508118 6.727349 7.702856 5.368114 8.653025 6.194151 8.109028 3.951602 5.918031 3.458581 10.034913 9.080788 4.669966 3.442909 10.841530 10.405941 2.167442 2.192783 1.095327 8.173242 8.333574 6.534262 6.840130 10.589337 8.935889 4.817386 4.349240 11.916449 11.213126 2.502622 2.513974 0.000000 0.8729903 0.2098634 0.1797847 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= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9556 LenP2D= 31532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.14D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -818.409898416514 -818.464346460065 -0.054448043551 -818.581550862217 -0.117204402152 -818.331346253268 0.250204608948 -818.688406945543 -0.357060692275 -818.704908741695 -0.016501796152 -818.708799702048 -0.003890960353 -818.709088665390 -0.000288963342 -818.709100748329 -0.000012082939 -818.709104452717 -0.000003704389 -818.709044429954 0.000060022763 -818.709044583560 -0.000000153606 -818.709044675743 -0.000000092182 -818.709045008694 -0.000000332952 -818.709045058184 -0.000000049489 -818.709045059892 -0.000000001708 -818.709045060010 -0.000000000118 -818.709045060028 -0.000000000017 -818.709045060057 -0.000000000030 -818.709045060 19 8.159254152829e+02 -4.766376908791e+03 1.700457330651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 983040000 MDV= 653865719 LenX= 653865719 LenY= 653814202 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.75612371e-01 -2.99271813e-01 1.95369495e-02 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 7 7 7 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 0.038951835 -0.052603919 0.032217289 0.021810831 0.010425300 -0.000959985 -0.034732759 0.035138834 -0.027965693 -0.041265976 0.010562467 0.011259626 -0.003426875 -0.001862235 -0.006549567 0.004327829 0.000916983 0.010087078 -0.011856178 0.005329456 0.000275388 0.018097924 -0.004662585 0.002834358 -0.011463230 0.006475448 0.007489347 0.025359759 -0.013620388 -0.010100365 0.009446631 -0.014520368 -0.007432280 0.001367977 -0.004066047 0.002066313 -0.010350579 0.018560888 -0.009276179 -0.001992752 -0.016076758 -0.003791886 0.002989615 0.018326445 0.001891145 -0.017518192 0.001145238 -0.008204531 -0.007099141 -0.001616704 -0.001582129 0.018419330 0.011527120 -0.002901688 -0.020249084 0.013100196 0.011439222 0.020139856 -0.014969890 -0.012328987 -0.001064233 -0.004649809 0.009332057 -0.004044144 -0.003848807 0.004047885 0.007190859 0.002191034 0.004629747 -0.001676798 -0.006449557 -0.002215484 -0.001633777 -0.007745884 0.001885996 0.001150372 0.007238728 -0.002450469 0.005067914 -0.000445346 -0.001911946 -0.005342025 0.001629645 0.004360181 -0.005366580 -0.001714793 -0.001534810 -0.004027348 0.003283145 -0.002976525 0.002068275 -0.005302688 -0.002263828 0.000772700 0.006146440 0.002162921 0.005947964 0.002158409 -0.001532200 0.052603919 0.013321167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -818.737602488728 -818.737737589251 -0.000135100523 -818.737732609977 0.000004979274 -818.737739220155 -0.000006610178 -818.737749342399 -0.000010122244 -818.737748845230 0.000000497169 -818.737749668715 -0.000000823485 -818.737749858740 -0.000000190025 -818.737749893540 -0.000000034800 -818.737749894471 -0.000000000931 -818.737749894498 -0.000000000026 -818.737749894489 0.000000000008 -818.737749894 12 8.146039356729e+02 -4.713286967481e+03 1.674847204408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 983040000 MDV= 653865719 LenX= 653865719 LenY= 653814202 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 -14.044436 -14.036595 -14.015824 -9.983263 -9.947509 -9.945699 -9.923431 -9.913896 -9.913519 -9.911757 -9.910295 -9.909177 -9.906838 -9.906312 -9.903300 -9.903250 -9.899421 -9.898486 -9.897382 -9.895530 -0.937264 -0.862471 -0.792263 -0.778151 -0.751191 -0.736939 -0.706033 -0.679543 -0.670222 -0.661222 -0.642469 -0.585165 -0.567458 -0.566757 -0.550839 -0.538573 -0.522994 -0.488685 -0.483104 -0.465126 -0.452233 -0.441680 -0.433125 -0.421682 -0.408343 -0.396733 -0.393131 -0.386861 -0.379827 -0.371721 -0.366625 -0.360239 -0.349471 -0.341853 -0.331583 -0.323453 -0.314650 -0.301456 -0.298215 -0.289974 -0.288991 -0.255241 -0.246280 -0.229229 -0.221206 -0.199040 -0.172446 -0.150450 -0.062618 -0.044374 -0.030087 -0.024020 -0.003967 0.044701 0.055256 0.060908 0.067797 0.088192 0.095113 0.102607 0.109708 0.118444 0.120993 0.132114 0.137970 0.140728 0.142851 0.146595 0.152687 0.162839 0.164112 0.175206 0.186356 0.194575 0.202746 0.209517 0.219964 0.227426 0.231257 0.236461 0.237628 0.252145 0.259593 0.263957 0.273249 0.280967 0.283131 0.289101 0.293334 0.304712 0.307141 0.313648 0.322396 0.327269 0.330359 0.340575 0.342809 0.346620 0.356274 0.359576 0.363100 0.368980 0.377108 0.381042 0.384579 0.392702 0.395989 0.397677 0.403092 0.406712 0.411139 0.413656 0.420860 0.422449 0.425093 0.437606 0.441279 0.447889 0.450547 0.456350 0.474816 0.483561 0.493629 0.500860 0.508684 0.511272 0.527097 0.546786 0.559629 0.582830 0.586535 0.598459 0.604869 0.615642 0.618243 0.629585 0.635189 0.641998 0.658404 0.678892 0.684615 0.699218 0.712010 0.718656 0.739344 0.748053 0.760346 0.779724 0.803961 0.819570 0.839430 0.852589 0.867815 0.906743 0.911045 0.920652 0.926695 0.939020 0.956288 0.974029 0.986314 0.992550 1.001011 1.004407 1.014841 1.020191 1.046378 1.111469 1.128640 1.132988 1.152699 1.167137 1.175089 1.194524 1.212090 1.234507 1.262021 1.302913 1.319951 1.325629 1.413593 1.452158 1.469940 1.506369 1.582410 1.612145 22.263417 22.328925 22.484736 22.526079 22.576241 22.580239 22.590332 22.602743 22.614213 22.664949 22.677762 22.681725 22.700059 22.751462 22.774279 22.781274 22.814245 31.518000 31.550327 31.561320 22.048803 22.046752 22.045680 15.959075 15.953846 15.954150 15.951917 15.952947 15.955070 15.953042 15.956457 15.955324 15.953771 15.955019 15.954884 15.956378 15.955836 15.954418 15.954599 15.956053 1.732325 1.862807 1.637506 1.546112 1.847846 1.546713 1.598073 1.666191 1.674979 1.693017 1.694320 1.629467 1.485986 1.493194 1.535129 1.571864 1.468150 1.442746 1.219982 1.394020 1.387851 1.380527 1.339819 1.360926 1.417659 1.487386 1.298350 1.352084 1.345170 1.509070 1.393706 1.401765 1.047806 1.210356 1.343168 1.395230 1.265877 1.488132 1.243010 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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 1 N 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 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15964 0.83049 0.85072 0.84612 0.90963 0.92090 1.09537 0.10996 0.15066 0.34516 1.15911 0.83117 0.81416 0.74572 0.96870 0.96970 1.17711 0.18664 0.15732 0.40934 1.15944 0.83072 0.84397 0.81627 0.97965 0.92110 1.10423 0.19100 0.11791 0.41083 1.17443 0.81396 0.73864 0.66436 0.85169 0.76986 0.93279 0.05152 0.08973 0.21518 1.17425 0.81384 0.75376 0.36419 0.86506 0.89305 0.85457 -0.04942 0.06509 0.16264 1.17430 0.81394 0.75410 0.36648 0.90624 0.88094 0.83495 -0.10046 -0.07690 0.10177 1.17436 0.81393 0.76550 0.32432 0.83331 0.93442 0.82038 -0.07038 -0.01546 0.15786 1.17438 0.81389 0.76757 0.35856 0.83348 0.91052 0.83882 -0.04150 0.06466 0.11044 1.17432 0.81376 0.75132 0.47809 0.89912 0.91026 0.80864 -0.15125 -0.08015 0.12857 1.17431 0.81413 0.74346 0.53818 0.89784 0.91718 0.81974 0.07491 0.17220 0.22954 1.17433 0.81386 0.75203 0.44710 0.90496 0.90023 0.80801 -0.20680 -0.14740 0.11737 1.17438 0.81408 0.75089 0.54756 0.90534 0.89997 0.80957 0.04802 0.22741 0.22022 1.17432 0.81414 0.74612 0.53441 0.89857 0.90595 0.82675 0.05773 0.19401 0.22018 1.17438 0.81402 0.75190 0.56141 0.91988 0.90033 0.78909 0.19995 0.10699 0.23736 1.17435 0.81402 0.75022 0.53876 0.92301 0.89514 0.80192 0.15276 0.12410 0.23869 1.17438 0.81421 0.75118 0.51816 0.92139 0.87837 0.81261 0.14576 0.05237 0.18414 1.17444 0.81417 0.75716 0.52717 0.91266 0.88456 0.79875 0.07159 0.05797 0.20644 1.17439 0.81400 0.75260 0.55773 0.90747 0.91608 0.78664 0.12358 0.16030 0.24611 1.17442 0.81413 0.75407 0.53061 0.90383 0.91594 0.78260 -0.00848 0.16735 0.21347 1.17439 0.81418 0.75168 0.52787 0.91634 0.90160 0.79275 0.13925 0.02847 0.20690 0.51587 0.22294 0.49427 0.21869 0.49806 0.20724 0.51451 0.25584 0.51607 0.24956 0.51378 0.24473 0.51580 0.24882 0.51725 0.25269 0.51575 0.25804 0.51581 0.25893 0.51665 0.24558 0.51668 0.26087 0.51637 0.25938 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 N N N 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 -0.218645 -0.418953 -0.375113 -0.302166 0.102976 0.344626 0.261741 0.169191 0.267339 -0.381485 0.436317 -0.397452 -0.372169 -0.455319 -0.412983 -0.252576 -0.204896 -0.438901 -0.247937 -0.253425 0.261190 0.287045 0.294707 0.229649 0.234372 0.241490 0.235382 0.230059 0.226207 0.225257 0.237774 0.222452 0.224247 0.00000 -6.59270721e-01 -4.10515185e-01 1.76267927e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6757 -1.0434 0.4480 2.0242 -104.8814 -96.0151 -121.1010 2.2194 -2.9898 -0.5945 2.4511 11.3174 -13.7685 2.2194 -2.9898 -0.5945 -5.6890 -10.7506 16.7065 -8.0408 -3.8217 -26.2112 -6.5345 -3.3443 3.5461 28.0063 -5840.1805 -1253.1918 -394.2259 59.3418 -22.7892 30.4389 16.6459 -22.3441 -19.8627 -1193.9851 -1188.5512 -301.5729 -32.6794 0.7291 -19.4485 0 -818.7377499 5.978E-9 8.843E-5 1.8223187,8.4142134,-10.236532,1.6500683,-2.2228108,-0.4419937 C01 [X(C17H13N3)] -0.6592707 -0.4105152 0.1762679 @ 0.000216599 -0.000361545 -0.000062006 0.000248024 -0.000026738 0.000337545 -0.000188147 0.000083947 0.000273589 -0.000116325 0.000061515 -0.000075923 -0.000044738 0.000057284 0.000122745 -0.000011555 0.000022502 0.000047878 -0.000158044 0.000023821 -0.000098848 -0.000155149 -0.000037230 -0.000124691 0.000031887 0.000021030 0.000026642 0.000044963 -0.000003551 0.000031977 0.000009256 -0.000033863 -0.000011721 -0.000019355 -0.000018423 -0.000040294 0.000006921 -0.000013837 -0.000016930 0.000013026 -0.000007965 -0.000036462 0.000006495 0.000039626 0.000007604 -0.000023548 -0.000007226 -0.000000520 -0.000008320 0.000008540 -0.000011796 0.000033110 0.000018482 -0.000000768 -0.000030290 0.000018529 0.000011033 0.000013623 -0.000020611 -0.000016221 0.000108528 0.000018654 0.000045105 -0.000124136 0.000030422 -0.000235629 0.000138704 0.000113429 -0.000195517 0.000002237 -0.000019139 -0.000000233 -0.000007550 -0.000013563 0.000022687 0.000007998 0.000021923 0.000002269 0.000004692 -0.000001536 0.000001552 0.000001972 0.000006559 -0.000002505 -0.000014898 -0.000003020 0.000000133 -0.000010742 -0.000001762 -0.000007430 0.000006090 -0.000003141 -0.000001885 0.000002233 0.000019549 0.000003564 0.000016439 0.000007337 0.000005056 246.20199999999988 AuxInfo=1/0/N:20,19,16,17,18,15,12,13,14,10,11,9,6,8,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1s2;s1;s4;s2s5;s3s6;s5;s7;s9;s6;s8;s10s11;s9;s12;s13s16;s11;s15;s18s19;s4;s2;s3;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000176542 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 246.20199999999988 0 1 AuxInfo=1/0/N:20,19,16,17,18,15,12,13,14,10,11,9,6,8,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1s2;s1;s4;s2s5;s3s6;s5;s7;s9;s6;s8;s10s11;s9;s12;s13s16;s11;s15;s18s19;s4;s2;s3;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27621.inp" -scrdir="/scratch/" chk=000176542-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000176542 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 14 14 14 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 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000360 0.000088 0.224703 0.029870 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.402149e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1405.0980807083 226 532 226 68 68 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 33 33 33 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 0 246.20199999999988 AuxInfo=1/0/N:20,19,16,17,18,15,12,13,14,10,11,9,6,8,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1s2;s1;s4;s2s5;s3s6;s5;s7;s9;s6;s8;s10s11;s9;s12;s13s16;s11;s15;s18s19;s4;s2;s3;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376540 0.000000 1.505566 3.298761 0.000000 1.528497 1.496456 2.429017 0.000000 1.453406 2.290380 2.465348 2.377411 0.000000 2.398025 2.549215 2.338947 1.515554 3.482423 0.000000 2.347809 1.396922 3.349803 2.365554 1.408678 3.538105 0.000000 2.357027 3.383432 1.412605 2.389226 3.475482 1.419266 3.942425 0.000000 2.574882 3.640779 3.260673 3.763823 1.418094 4.793058 2.476210 4.522748 0.000000 3.698175 2.554247 4.604827 3.762528 2.465272 4.885739 1.425326 5.254185 2.898958 0.000000 3.845924 4.214923 4.543924 4.769522 2.451101 5.866131 2.834320 5.710353 1.456986 2.480400 0.000000 3.780567 3.407772 3.659424 2.649015 4.806711 1.403628 4.626003 2.454177 6.154660 5.874347 7.150168 0.000000 3.737460 4.655511 2.537299 3.736159 4.806132 2.464323 5.253320 1.413587 5.736566 6.493214 6.900494 2.863277 0.000000 4.247743 3.768418 5.060513 4.736826 2.809395 5.870390 2.423915 5.981517 2.499909 1.400128 1.435330 6.997750 7.194379 0.000000 3.105279 4.804132 3.465766 4.556136 2.519697 5.411882 3.809199 4.866354 1.435368 4.333473 2.492269 6.815193 5.936365 3.802340 0.000000 4.759919 4.661545 4.217612 3.894732 5.838794 2.430638 5.778011 2.816599 7.095412 7.000086 8.133452 1.417735 2.469956 8.057973 7.619443 0.000000 4.730914 5.158088 3.775009 4.302200 5.826943 2.805815 6.026971 2.423547 6.908286 7.255630 8.014967 2.455191 1.414259 8.132830 7.234722 1.417740 0.000000 5.054307 5.645610 5.609631 6.123526 3.759119 7.179785 4.267562 6.876936 2.486534 3.792281 1.433275 8.498577 7.986540 2.505145 2.841474 9.422461 9.187130 0.000000 4.498988 6.063865 4.770232 5.932376 3.780324 6.791309 4.934869 6.180768 2.459553 5.159439 2.853374 8.193839 7.161262 4.288532 1.396226 8.961815 8.501428 2.450263 0.000000 5.320144 6.423970 5.708050 6.610224 4.272808 7.575716 5.125732 7.079973 2.856371 4.945297 2.465018 8.954852 8.104052 3.782597 2.457696 9.789777 9.404631 1.397091 1.432877 0.000000 2.177553 2.141394 3.272348 1.109125 3.027861 2.201436 3.008132 3.212553 4.323090 4.316702 5.321834 3.008289 4.488797 5.287686 5.029489 4.332863 4.915974 6.643241 6.384671 7.095427 0.000000 3.349046 1.016608 4.232745 2.211188 3.256232 3.044422 2.145705 4.101294 4.552617 2.907790 4.950664 3.521269 5.264068 4.263898 5.771665 4.811455 5.534602 6.379632 6.997971 7.264457 2.564184 0.000000 2.091922 4.225571 1.026698 3.243883 3.028403 3.156704 4.147145 2.090874 3.483059 5.351936 4.861240 4.413894 2.873000 5.615591 3.250711 4.831791 4.205539 5.737436 4.459608 5.582779 3.903172 5.180334 0.000000 4.545879 2.882730 5.430097 4.297532 3.459038 5.336711 2.198792 5.879159 3.993869 1.094985 3.474068 6.122037 7.062086 2.175898 5.428437 7.259307 7.661084 4.679159 6.227784 5.918491 4.790223 2.854570 6.258580 0.000000 4.333917 3.486947 4.518496 2.953451 5.244527 2.179609 4.841886 3.451917 6.647898 6.002266 7.544063 1.096468 3.959694 7.236244 7.424986 2.185183 3.449900 8.939595 8.810042 9.496673 3.024238 3.307644 5.303853 6.099041 0.000000 4.266799 5.463400 2.851262 4.578668 5.238747 3.461656 5.856231 2.191102 5.946421 7.028568 7.114200 3.958037 1.094797 7.559278 5.943763 3.462560 2.187422 8.055926 7.042561 8.030338 5.363040 6.154994 2.885575 7.675218 5.054467 0.000000 5.343226 4.695802 6.122955 5.773098 3.905732 6.893126 3.422692 7.022619 3.485050 2.162208 2.182171 7.964644 8.198825 1.096437 4.671653 9.018163 9.111436 2.722612 4.914847 4.114706 6.297284 5.052391 6.670425 2.502883 8.153205 8.542396 0.000000 2.799860 4.901116 2.987016 4.315743 2.769928 5.009819 4.172375 4.361353 2.188368 4.979827 3.482879 6.396904 5.361910 4.683150 1.095613 7.119952 6.671914 3.936751 2.166577 3.453086 4.721251 5.897935 2.521007 6.059302 7.067343 5.336883 5.630184 0.000000 5.799033 5.486434 5.311648 4.815713 6.855322 3.425744 6.685630 3.911268 8.142860 7.856220 9.141210 2.182914 3.455921 8.981167 8.702407 1.094733 2.181124 10.453524 10.049635 10.860312 5.139827 5.477677 5.915108 8.010677 2.517917 4.359586 9.908994 8.203661 0.000000 5.760856 6.223564 4.690280 5.396578 6.840568 3.901790 7.065113 3.417533 7.856864 8.256879 8.957063 3.444852 2.169811 9.101279 8.105961 2.177487 1.096004 10.079567 9.320547 10.245046 5.999055 6.575042 5.003731 8.646886 4.351091 2.507783 10.059918 7.513929 2.503677 0.000000 5.999721 6.290579 6.580257 6.947264 4.631102 8.028278 4.893744 7.792726 3.477140 4.122014 2.182982 9.299738 8.895523 2.725554 3.938447 10.244940 10.055050 1.096977 3.448693 2.167503 7.463391 6.917435 6.772756 4.824400 9.684276 8.980334 2.482039 5.033677 11.248902 10.944476 0.000000 5.175276 6.965243 5.298223 6.666568 4.677305 7.426946 5.918107 6.701372 3.453233 6.232527 3.949127 8.824613 7.570535 5.384260 2.163121 9.507918 8.945691 3.436428 1.095928 2.190168 7.070525 7.925476 4.791154 7.308154 9.494153 7.337805 5.991658 2.496703 10.600640 9.702499 4.346178 0.000000 6.395966 7.508118 6.727349 7.702856 5.368114 8.653025 6.194151 8.109029 3.951602 5.918031 3.458580 10.034913 9.080789 4.669966 3.442909 10.841529 10.405941 2.167442 2.192782 1.095327 8.173242 8.333574 6.534262 6.840129 10.589338 8.935888 4.817386 4.349240 11.916450 11.213126 2.502622 2.513974 0.000000 C17H13N3 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 0 246.20199999999988 AuxInfo=1/0/N:20,19,16,17,18,15,12,13,14,10,11,9,6,8,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1s2;s1;s4;s2s5;s3s6;s5;s7;s9;s6;s8;s10s11;s9;s12;s13s16;s11;s15;s18s19;s4;s2;s3;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8729903 0.2098634 0.1797847 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= 10731 NPrTT= 55737 LenC2= 9556 LenP2D= 31532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.14D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -818.492180795504 -818.554638518241 -0.062457722737 -818.650271440441 -0.095632922200 -818.380540902807 0.269730537634 -818.713529671989 -0.332988769182 -818.735803395015 -0.022273723026 -818.737524414108 -0.001721019093 -818.737741239524 -0.000216825417 -818.737746029515 -0.000004789991 -818.737747866273 -0.000001836757 -818.737748999598 -0.000001133326 -818.737749322153 -0.000000322554 -818.737749144842 0.000000177311 -818.737749443389 -0.000000298548 -818.737749452265 -0.000000008876 -818.737749452743 -0.000000000478 -818.737749452781 -0.000000000037 -818.737749452811 -0.000000000031 -818.737749453 18 8.146039382553e+02 -4.713286970855e+03 1.674847202438e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858057. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 8.13D+02 1.41D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.42D+02 1.50D+00. 99 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 9.87D-01 1.13D-01. 99 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 3.44D-04 1.24D-03. 79 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.15D-07 2.12D-05. 14 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.05D-11 2.44D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 3.05D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 492 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.106 26.204 211.662 7.132 -2.124 106.641 591.962 97.022 501.004 28.366 -12.607 196.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2731.900S 2017-09-20T19:26:33.000+02:00 -14.04444 -14.03659 -14.01582 -9.98326 -9.94751 -9.94570 -9.92343 -9.91390 -9.91352 -9.91176 -9.91029 -9.90918 -9.90684 -9.90631 -9.90330 -9.90325 -9.89942 -9.89849 -9.89738 -9.89553 -0.93726 -0.86247 -0.79226 -0.77815 -0.75119 -0.73694 -0.70603 -0.67954 -0.67022 -0.66122 -0.64247 -0.58516 -0.56746 -0.56676 -0.55084 -0.53857 -0.52299 -0.48868 -0.48310 -0.46513 -0.45223 -0.44168 -0.43312 -0.42168 -0.40834 -0.39673 -0.39313 -0.38686 -0.37983 -0.37172 -0.36662 -0.36024 -0.34947 -0.34185 -0.33158 -0.32345 -0.31465 -0.30146 -0.29822 -0.28997 -0.28899 -0.25524 -0.24628 -0.22923 -0.22121 -0.19904 -0.17245 -0.15045 -0.06262 -0.04437 -0.03009 -0.02402 -0.00397 0.04470 0.05526 0.06091 0.06780 0.08819 0.09511 0.10261 0.10971 0.11845 0.12099 0.13211 0.13797 0.14073 0.14285 0.14660 0.15269 0.16284 0.16411 0.17521 0.18636 0.19458 0.20275 0.20952 0.21996 0.22743 0.23126 0.23646 0.23763 0.25214 0.25959 0.26396 0.27325 0.28097 0.28313 0.28910 0.29333 0.30471 0.30714 0.31365 0.32240 0.32727 0.33036 0.34057 0.34281 0.34662 0.35628 0.35958 0.36310 0.36898 0.37711 0.38104 0.38458 0.39270 0.39599 0.39767 0.40310 0.40671 0.41114 0.41366 0.42086 0.42245 0.42509 0.43761 0.44128 0.44789 0.45055 0.45635 0.47482 0.48356 0.49363 0.50086 0.50868 0.51127 0.52710 0.54679 0.55963 0.58283 0.58654 0.59846 0.60487 0.61564 0.61824 0.62958 0.63519 0.64200 0.65840 0.67889 0.68461 0.69922 0.71201 0.71866 0.73934 0.74805 0.76035 0.77973 0.80396 0.81957 0.83943 0.85259 0.86782 0.90674 0.91104 0.92065 0.92670 0.93902 0.95629 0.97403 0.98631 0.99255 1.00101 1.00441 1.01484 1.02019 1.04638 1.11147 1.12864 1.13299 1.15270 1.16714 1.17509 1.19452 1.21209 1.23450 1.26202 1.30291 1.31995 1.32563 1.41359 1.45216 1.46994 1.50637 1.58241 1.61215 22.26342 22.32892 22.48474 22.52608 22.57624 22.58024 22.59033 22.60274 22.61421 22.66495 22.67776 22.68172 22.70006 22.75146 22.77428 22.78127 22.81424 31.51800 31.55033 31.56132 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 N N N 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 -0.218645 -0.418951 -0.375107 -0.302174 0.102997 0.344636 0.261749 0.169182 0.267323 -0.381493 0.436317 -0.397453 -0.372168 -0.455325 -0.412983 -0.252574 -0.204903 -0.438890 -0.247935 -0.253427 0.261187 0.287044 0.294708 0.229648 0.234373 0.241489 0.235383 0.230060 0.226205 0.225260 0.237770 0.222451 0.224246 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 N N N C C C C C C C C C C C C C C C C C -0.218645 -0.131907 -0.080398 -0.040986 0.102997 0.344636 0.261749 0.169182 0.267323 -0.151845 0.436317 -0.163080 -0.130680 -0.219942 -0.182924 -0.026369 0.020357 -0.201120 -0.025484 -0.029181 0.00000 6.59246250e-01 4.07413389e-01 1.83493615e-01 3.22105514e+02 2.62042524e+01 2.11661630e+02 7.13160011e+00 -2.12390317e+00 1.06640706e+02 -8.2968 -2.1153 -0.0007 -0.0007 -0.0006 5.4911 25.7815 53.8099 82.4221 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7174 53.8065 82.4199 127.7623 143.4740 153.0703 201.4415 208.4323 258.7170 283.6974 331.2330 377.6247 409.3596 429.2506 439.8981 454.0105 504.5606 514.3029 516.7793 555.7359 562.3068 582.2774 593.3087 614.1010 655.0284 673.3032 692.8705 717.0946 737.1110 746.5062 750.1978 752.0320 787.8698 810.6559 826.5654 845.8192 864.8011 868.5398 888.2020 910.7637 931.3472 935.9864 955.5958 959.7920 969.9413 981.8499 990.6170 1012.1580 1020.7770 1041.3599 1075.0556 1112.7042 1145.7727 1164.3410 1169.3699 1173.7882 1186.7577 1207.5755 1230.4488 1256.8666 1267.3171 1271.6630 1281.7185 1310.4643 1338.5940 1366.6082 1388.2543 1404.7732 1406.4504 1428.8604 1451.3702 1455.7090 1472.2625 1480.3762 1534.8928 1586.2088 1597.6830 1602.0333 1623.9633 1642.4771 2951.3797 3117.4707 3124.6902 3125.5610 3126.7363 3133.4226 3143.3268 3152.2218 3152.5268 3161.1279 3167.5655 3475.6679 3616.1783 4.8858 3.6849 4.8141 1.5745 2.9216 6.1961 4.6840 2.7961 3.9221 5.4237 5.1720 4.4748 3.4579 3.5639 3.8005 3.9648 4.9997 3.7373 4.1694 3.6797 4.1063 4.1660 5.0269 6.0890 4.2359 4.8518 4.3522 4.3738 3.6211 1.4735 1.3383 4.3513 3.2663 1.4734 3.3536 1.5866 3.0906 1.9765 3.7630 5.6693 1.4384 1.3335 5.2063 1.4096 1.3089 1.3312 5.1644 3.3065 2.1005 2.8960 2.9928 1.6570 1.2837 1.3960 1.0880 1.2940 1.5589 1.9159 1.6999 1.5633 1.7765 1.5402 1.9761 1.7495 1.4052 2.6014 1.7021 5.9402 4.5587 3.4301 3.0463 2.7886 3.2541 3.2526 4.8508 7.2136 6.2030 6.9334 7.3238 7.7642 1.0868 1.0861 1.0873 1.0875 1.0871 1.0888 1.0946 1.0941 1.0970 1.1003 1.1001 1.0778 1.0799 0.0019 0.0063 0.0193 0.0151 0.0354 0.0855 0.1120 0.0716 0.1547 0.2572 0.3343 0.3760 0.3414 0.3869 0.4333 0.4815 0.7499 0.5824 0.6560 0.6696 0.7650 0.8322 1.0426 1.3529 1.0708 1.2959 1.2310 1.3251 1.1592 0.4838 0.4438 1.4499 1.1946 0.5705 1.3499 0.6688 1.3618 0.8784 1.7491 2.7707 0.7351 0.6883 2.8011 0.7651 0.7255 0.7561 2.9859 1.9958 1.2895 1.8503 2.0380 1.2087 0.9929 1.1151 0.8765 1.0504 1.2936 1.6461 1.5163 1.4550 1.6811 1.4675 1.9127 1.7701 1.4835 2.8625 1.9327 6.9066 5.3130 4.1261 3.7807 3.4817 4.1558 4.1997 6.7332 10.6936 9.3290 10.4842 11.3799 12.3408 5.5776 6.2192 6.2546 6.2595 6.2619 6.2983 6.3724 6.4050 6.4235 6.4780 6.5035 7.6709 8.3203 1.4964 21.0840 2.3737 101.6697 21.0952 6.8944 0.8524 24.5447 18.1249 0.9298 2.6652 2.0073 0.8998 9.8365 20.1274 48.5823 8.6252 2.0412 24.0659 50.0709 22.0672 40.7178 14.7582 16.9730 8.6423 22.8695 9.7378 31.7879 3.7503 84.5266 40.9850 13.1178 8.6195 95.5903 0.1601 4.2131 13.0918 11.9186 3.7817 25.2749 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