Gaussian 09 GINC-KIMIK2131 CBGUSER 000009177 EM64L-G09RevD.01 16-Apr-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 266.23139999999984 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,6,9,10,4,5,2,3,7,8,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:35N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3;s2s3;s1s2;s1s3;s4;s5;s7;s8;s9s11;s10s12;s4;s5;s9;s10;s15;s16;s17s19;s18s20;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13847.inp" -scrdir="/scratch/" chk=000009177.chk nprocshared=8 mem=31GB #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 000009177 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 5 5 6 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 7 8 4 6 7 5 6 8 9 15 10 16 23 11 12 13 17 14 18 13 24 14 25 26 27 19 28 20 29 21 30 22 31 21 32 22 33 34 35 1.3429 1.3429 1.4425 1.4144 1.4034 1.4423 1.4145 1.4035 1.4159 1.4175 1.4159 1.4177 1.0861 1.3855 1.3855 1.3946 1.4056 1.3947 1.4056 1.3925 1.0889 1.3925 1.0889 1.0882 1.0883 1.3976 1.087 1.3976 1.0869 1.3913 1.0885 1.3913 1.0885 1.3866 1.0862 1.3865 1.0861 1.0857 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 6 5 5 6 2 2 9 3 3 10 2 2 3 1 1 2 1 1 3 4 4 13 5 5 14 7 7 13 8 8 14 9 9 11 10 10 12 4 4 19 5 5 20 9 9 21 10 10 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 2 2 3 3 3 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 21 21 21 22 22 22 8 6 7 7 6 8 8 9 15 15 10 16 16 3 23 23 2 11 11 3 12 12 13 17 17 14 18 18 13 24 24 14 25 25 11 26 26 12 27 27 19 28 28 20 29 29 21 30 30 22 31 31 21 32 32 22 33 33 19 34 34 20 35 35 120.7267 124.7711 120.2012 115.0277 124.7729 120.2052 115.0219 118.9133 124.3957 116.6909 118.9166 124.4033 116.6801 123.509 118.2464 118.2445 122.8573 118.1431 118.9996 122.8574 118.1446 118.998 119.4566 120.7218 119.8216 119.4535 120.7252 119.8213 121.7778 119.8605 118.3617 121.7756 119.868 118.3564 120.6514 120.8111 118.5375 120.6511 120.8084 118.5406 122.1134 121.1173 116.7693 122.1246 121.1131 116.7623 120.9325 120.5447 118.5228 120.9366 120.5447 118.5187 119.9914 119.9136 120.095 119.9819 119.9178 120.1003 119.55 120.1824 120.2676 119.5517 120.1795 120.2689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 6 6 7 7 4 4 7 7 4 4 6 6 6 6 8 8 5 5 8 8 5 5 6 6 2 2 15 15 2 2 9 9 3 3 16 16 3 3 10 10 1 1 2 2 1 1 3 3 4 4 17 17 4 4 13 13 5 5 18 18 5 5 14 14 7 7 24 24 8 8 25 25 4 4 28 28 5 5 29 29 9 9 30 30 10 10 31 31 15 15 32 32 16 16 33 33 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 8 8 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 2 11 3 12 9 15 9 15 3 23 3 23 1 11 1 11 10 16 10 16 2 23 2 23 1 12 1 12 13 17 13 17 19 28 19 28 14 18 14 18 20 29 20 29 13 24 13 24 14 25 14 25 11 26 11 26 21 30 21 30 12 27 12 27 22 31 22 31 9 26 9 26 10 27 10 27 21 32 21 32 22 33 22 33 19 34 19 34 20 35 20 35 17 34 17 34 18 35 18 35 0.0292 -179.9625 -0.0243 179.9672 -179.9467 0.0475 0.0093 -179.9965 179.9519 -0.032 -0.0061 -179.9901 -179.974 0.0176 -0.0138 179.9777 179.9481 -0.0316 -0.0277 179.9926 -179.9666 0.0174 0.0103 179.9943 179.9829 -0.0085 0.0048 -179.9866 -0.0266 179.9727 179.9788 -0.0219 -179.977 0.0138 0.0172 -179.992 0.0402 -179.9591 -179.9785 0.0222 179.9626 -0.0357 -0.0176 179.9842 179.9641 -0.0124 -0.0279 179.9956 -179.9589 0.0139 0.0329 -179.9943 0.0173 -179.9898 -179.982 0.0108 -0.0027 -179.9862 179.9966 0.0131 -0.0172 179.9913 179.9821 -0.0094 -0.0022 179.9909 179.9985 -0.0083 0.0105 -179.9825 179.9874 -0.0056 -0.0204 179.9713 -179.9936 -0.0019 0.0125 179.9994 -179.9787 0.0083 -0.0075 -179.987 179.9908 0.0113 0.0332 -179.996 -179.983 -0.0122 -0.0236 179.9948 179.9831 0.0015 -0.0377 179.9915 179.9753 0.0045 0.0283 -179.9901 -179.9922 -0.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 10899 LenP2D= 35626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.64D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01753 0.01754 0.01809 0.01811 0.01851 0.01867 0.01897 0.01956 0.01957 0.01999 0.02000 0.02006 0.02065 0.02067 0.02069 0.02098 0.02109 0.02118 0.02153 0.02174 0.02175 0.02187 0.02187 0.02199 0.02200 0.02210 0.02216 0.02235 0.02236 0.02237 0.02237 0.02340 0.11222 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16024 0.16125 0.22000 0.22006 0.22407 0.22410 0.22708 0.22749 0.23343 0.23969 0.24356 0.24639 0.24808 0.24932 0.25000 0.25000 0.25553 0.34938 0.34939 0.34988 0.34995 0.35013 0.35047 0.35170 0.35191 0.35260 0.35280 0.35317 0.35344 0.35391 0.37485 0.37762 0.37894 0.38741 0.40204 0.40513 0.40730 0.41276 0.41719 0.43189 0.43248 0.43451 0.45404 0.45421 0.45498 0.45663 0.45868 0.45901 0.46106 0.46252 0.47311 0.47346 0.47486 0.48921 0.54593 0.55744 RFO step: Lambda=-5.93405614D-06. 1 2 3 0.00177270 0.00000137 0.00000000 0.00000095 0.00000008 0.00000008 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 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 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 2.58722 2.58722 2.77238 2.67414 2.74719 2.77238 2.67414 2.74720 2.72672 2.69688 2.72672 2.69688 2.06587 2.73435 2.73435 2.73953 2.69748 2.73952 2.69748 2.60639 2.06705 2.60639 2.06705 2.07240 2.07240 2.65173 2.06910 2.65173 2.06910 2.64776 2.07230 2.64776 2.07230 2.68967 2.07025 2.68967 2.07026 2.06981 2.06981 2.07064 2.15986 2.08190 2.04143 2.15986 2.08190 2.04143 2.07538 2.14615 2.06166 2.07538 2.14615 2.06166 2.12127 2.08096 2.08096 2.14580 2.04768 2.08971 2.14580 2.04768 2.08971 2.09197 2.08874 2.10247 2.09197 2.08874 2.10247 2.10744 2.04167 2.13407 2.10744 2.04167 2.13407 2.11998 2.06272 2.10049 2.11998 2.06272 2.10049 2.11783 2.09620 2.06916 2.11783 2.09620 2.06916 2.11188 2.07148 2.09982 2.11188 2.07148 2.09983 2.09988 2.09121 2.09210 2.09988 2.09120 2.09210 2.08639 2.10122 2.09558 2.08639 2.10122 2.09558 -0.00002 -3.14158 0.00002 3.14159 -3.14155 0.00005 0.00003 -3.14156 -3.14159 0.00008 0.00003 -3.14149 -3.14157 -0.00002 0.00000 3.14156 3.14154 -0.00006 -0.00004 3.14155 3.14158 -0.00009 -0.00003 3.14149 3.14159 0.00002 0.00001 -3.14156 -0.00003 -3.14159 3.14156 -0.00001 -3.14159 0.00001 0.00001 -3.14158 0.00003 -3.14158 -3.14156 0.00001 3.14159 0.00000 -0.00001 3.14158 3.14156 -0.00005 0.00000 3.14158 -3.14156 0.00004 0.00001 -3.14158 0.00001 -3.14159 3.14158 -0.00002 -0.00001 -3.14159 -3.14158 0.00003 -0.00001 3.14158 -3.14158 0.00001 0.00000 3.14158 3.14157 -0.00003 0.00000 -3.14159 -3.14158 0.00002 -0.00001 3.14158 3.14157 -0.00002 0.00001 3.14159 -3.14159 -0.00001 -0.00001 3.14158 3.14158 -0.00001 0.00003 -3.14156 -3.14158 0.00001 -0.00002 3.14157 3.14158 -0.00002 -0.00003 3.14157 3.14157 -0.00002 0.00002 -3.14157 -3.14157 0.00003 -0.00018 -0.00018 0.00004 0.00012 -0.00090 0.00004 0.00012 -0.00090 -0.00055 0.00017 -0.00055 0.00017 -0.00012 -0.00013 -0.00013 -0.00005 -0.00002 -0.00005 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 -0.00011 -0.00011 -0.00008 -0.00011 -0.00008 -0.00012 -0.00012 -0.00007 -0.00012 -0.00007 -0.00023 -0.00007 -0.00023 -0.00008 -0.00007 -0.00007 0.00001 0.00017 -0.00004 -0.00013 0.00017 -0.00004 -0.00013 0.00002 0.00006 -0.00009 0.00002 0.00006 -0.00009 0.00004 -0.00002 -0.00002 0.00011 -0.00028 0.00017 0.00010 -0.00028 0.00017 0.00009 0.00012 -0.00020 0.00009 0.00012 -0.00020 -0.00004 -0.00014 0.00018 -0.00004 -0.00014 0.00018 -0.00021 0.00005 0.00015 -0.00021 0.00005 0.00015 0.00003 0.00003 -0.00005 0.00003 0.00003 -0.00005 -0.00002 0.00009 -0.00007 -0.00002 0.00009 -0.00007 -0.00004 0.00010 -0.00006 -0.00004 0.00010 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00023 0.00005 -0.00013 -0.00045 0.00006 -0.00013 -0.00046 -0.00052 0.00000 -0.00052 0.00000 0.00009 0.00075 0.00075 0.00047 -0.00005 0.00047 -0.00005 -0.00057 -0.00001 -0.00057 -0.00001 0.00005 0.00005 -0.00022 0.00001 -0.00022 0.00000 -0.00021 -0.00001 -0.00021 -0.00001 0.00012 -0.00005 0.00012 -0.00005 -0.00007 -0.00007 -0.00034 0.00015 -0.00034 0.00019 0.00015 -0.00034 0.00019 0.00021 -0.00042 0.00021 0.00021 -0.00042 0.00021 -0.00022 0.00011 0.00011 0.00009 -0.00038 0.00029 0.00009 -0.00038 0.00029 0.00019 -0.00002 -0.00017 0.00019 -0.00002 -0.00017 -0.00010 -0.00145 0.00155 -0.00010 -0.00145 0.00155 -0.00024 -0.00093 0.00117 -0.00024 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0.00001 0.00003 -0.00007 0.00000 -0.00010 -0.00004 0.00000 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00009 0.00000 0.00011 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00004 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00004 0.00002 -0.00006 -0.00004 -0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 0.00005 0.00003 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00019 -0.00018 0.00021 0.00030 -0.00220 0.00021 0.00030 -0.00220 -0.00147 0.00050 -0.00147 0.00049 -0.00031 0.00023 0.00023 0.00033 0.00002 0.00033 0.00002 -0.00031 -0.00001 -0.00031 -0.00001 -0.00031 -0.00030 -0.00023 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0.00001 0.00000 0.00001 0.00000 0.00003 0.00005 0.00000 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00004 0.00003 0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00002 2.58704 2.58703 2.77259 2.67444 2.74500 2.77260 2.67444 2.74500 2.72525 2.69737 2.72525 2.69737 2.06556 2.73458 2.73458 2.73986 2.69750 2.73985 2.69750 2.60608 2.06704 2.60608 2.06704 2.07209 2.07209 2.65150 2.06878 2.65150 2.06878 2.64745 2.07211 2.64745 2.07211 2.68935 2.07005 2.68935 2.07005 2.06963 2.06963 2.07029 2.16068 2.08139 2.04112 2.16068 2.08139 2.04112 2.07550 2.14623 2.06146 2.07550 2.14623 2.06146 2.12133 2.08093 2.08093 2.14626 2.04636 2.09057 2.14626 2.04636 2.09057 2.09257 2.08911 2.10150 2.09257 2.08911 2.10151 2.10724 2.03997 2.13598 2.10724 2.03997 2.13598 2.11911 2.06232 2.10175 2.11911 2.06232 2.10175 2.11789 2.09624 2.06905 2.11789 2.09624 2.06905 2.11175 2.07187 2.09957 2.11175 2.07187 2.09957 2.09974 2.09192 2.09153 2.09974 2.09192 2.09153 2.08643 2.10170 2.09505 2.08643 2.10171 2.09505 -0.00001 3.14158 0.00001 -3.14159 -3.14159 0.00001 0.00001 -3.14157 -3.14156 0.00002 0.00002 -3.14158 3.14158 -0.00001 0.00000 3.14159 3.14158 -0.00002 -0.00001 3.14157 3.14157 -0.00002 -0.00002 3.14157 -3.14158 0.00002 0.00001 -3.14158 0.00000 3.14159 3.14158 -0.00001 -3.14159 0.00001 0.00001 -3.14158 0.00000 3.14159 -3.14158 0.00001 -3.14159 0.00000 -0.00001 3.14158 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 -0.00001 3.14159 3.14158 -0.00001 0.00001 3.14159 -3.14158 0.00000 0.00001 -3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14158 0.00000 0.00001 -3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14158 0.00000 -0.00001 -3.14159 3.14158 0.00000 0.00000 3.14159 -3.14158 0.00000 -0.00001 3.14159 -3.14159 0.00001 0.00001 -3.14159 3.14159 0.00000 0.00001 -3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000902 0.000131 0.007735 0.001773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.440665e-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 1 1 2 2 2 3 3 3 4 4 5 5 6 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 7 8 4 6 7 5 6 8 9 15 10 16 23 11 12 13 17 14 18 13 24 14 25 26 27 19 28 20 29 21 30 22 31 21 32 22 33 34 35 1.3691 1.3691 1.4671 1.4151 1.4538 1.4671 1.4151 1.4538 1.4429 1.4271 1.4429 1.4271 1.0932 1.447 1.447 1.4497 1.4274 1.4497 1.4274 1.3792 1.0938 1.3792 1.0938 1.0967 1.0967 1.4032 1.0949 1.4032 1.0949 1.4011 1.0966 1.4011 1.0966 1.4233 1.0955 1.4233 1.0955 1.0953 1.0953 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 7 4 4 6 5 5 6 2 2 9 3 3 10 2 2 3 1 1 2 1 1 3 4 4 13 5 5 14 7 7 13 8 8 14 9 9 11 10 10 12 4 4 19 5 5 20 9 9 21 10 10 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 2 2 3 3 3 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 21 21 21 22 22 22 8 6 7 7 6 8 8 9 15 15 10 16 16 3 23 23 2 11 11 3 12 12 13 17 17 14 18 18 13 24 24 14 25 25 11 26 26 12 27 27 19 28 28 20 29 29 21 30 30 22 31 31 21 32 32 22 33 33 19 34 34 20 35 35 118.639 123.7508 119.2838 116.9654 123.751 119.2838 116.9652 118.9104 122.9654 118.1242 118.9105 122.9654 118.1241 121.5401 119.23 119.23 122.9451 117.3234 119.7315 122.9452 117.3235 119.7313 119.8613 119.676 120.4627 119.8612 119.6761 120.4628 120.7474 116.9793 122.2734 120.7476 116.9793 122.2731 121.4656 118.185 120.3494 121.4657 118.1851 120.3492 121.3427 120.1034 118.554 121.3426 120.1033 118.5541 121.0016 118.6873 120.3111 121.0016 118.6872 120.3111 120.3141 119.8173 119.8686 120.3144 119.8172 119.8684 119.5414 120.3908 120.0679 119.5412 120.391 120.0678 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001 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 8 8 7 7 6 6 7 7 4 4 7 7 4 4 6 6 6 6 8 8 5 5 8 8 5 5 6 6 2 2 15 15 2 2 9 9 3 3 16 16 3 3 10 10 1 1 2 2 1 1 3 3 4 4 17 17 4 4 13 13 5 5 18 18 5 5 14 14 7 7 24 24 8 8 25 25 4 4 28 28 5 5 29 29 9 9 30 30 10 10 31 31 15 15 32 32 16 16 33 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 8 8 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 2 11 3 12 9 15 9 15 3 23 3 23 1 11 1 11 10 16 10 16 2 23 2 23 1 12 1 12 13 17 13 17 19 28 19 28 14 18 14 18 20 29 20 29 13 24 13 24 14 25 14 25 11 26 11 26 21 30 21 30 12 27 12 27 22 31 22 31 9 26 9 26 10 27 10 27 21 32 21 32 22 33 22 33 19 34 19 34 20 35 20 35 17 34 17 34 18 35 18 -0.0014 180.0007 0.001 -180.0004 -179.9973 0.003 0.0016 -179.9981 -179.9996 0.0047 0.0014 -179.9942 180.0013 -0.0009 0.0002 179.9981 179.9968 -0.0035 -0.0021 179.9976 179.9992 -0.0051 -0.0018 179.9938 -180.0004 0.001 0.0006 -179.998 -0.0014 180.0 179.9982 -0.0003 -179.9999 0.0006 0.0005 -179.9991 0.0018 180.0006 -179.9979 0.0008 -180.0004 -0.0002 -0.0007 179.9995 179.998 -0.0028 0.0001 179.9992 -179.9982 0.0021 0.0005 180.0007 0.0006 180.0004 179.9992 -0.001 -0.0008 180.0001 -179.9993 0.0016 -0.0004 -180.0005 -179.9991 0.0008 0.0 179.9996 179.9987 -0.0017 0.0001 -179.9997 -179.9991 0.0012 -0.0008 179.9993 179.9989 -0.001 0.0005 -180.0001 180.0001 -0.0005 -0.0003 179.9995 -180.0005 -0.0007 0.0018 180.0017 -179.9991 0.0008 -0.001 -180.0014 179.9995 -0.0009 -0.0017 -180.0016 179.9989 -0.001 0.0011 180.0015 -179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.23139999999984 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,6,9,10,4,5,2,3,7,8,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:35N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3;s2s3;s1s2;s1s3;s4;s5;s7;s8;s9s11;s10s12;s4;s5;s9;s10;s15;s16;s17s19;s18s20;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.412049 0.000000 2.412101 2.492100 0.000000 3.715616 1.442526 3.833880 0.000000 3.715475 3.833665 1.442302 5.062900 0.000000 2.734700 1.414430 1.414518 2.531544 2.531445 0.000000 1.342902 1.403414 2.790587 2.467229 4.231446 2.376918 0.000000 1.342852 2.790551 1.403520 4.231630 2.467173 2.377005 2.334400 0.000000 4.174682 2.461851 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6.497261 4.688237 6.941563 1.094919 4.540120 3.917034 7.180334 2.153301 5.761951 3.434247 6.988935 2.037414 6.060252 7.306998 5.624791 8.032916 0.000000 5.204307 4.085598 2.789043 4.811418 2.191577 2.722983 5.136962 4.229619 6.241637 3.461831 6.497266 4.985824 6.941566 4.688236 4.540119 1.094920 7.180332 3.917036 5.761950 2.153302 6.988933 3.434250 2.037418 7.307000 6.060252 8.032919 5.624791 3.608913 0.000000 6.247405 4.682145 7.151230 3.468239 8.495213 5.973088 4.915872 7.212783 2.177844 9.652054 4.079773 8.575364 2.704150 9.654741 3.918994 8.887994 1.096615 10.950385 3.439535 10.269380 2.171791 11.232501 6.220177 4.800334 8.813195 2.446487 10.667518 5.013646 8.235879 0.000000 6.247407 7.151232 4.682147 8.495213 3.468240 5.973090 7.212786 4.915875 9.652053 2.177843 8.575366 4.079772 9.654742 2.704149 8.887994 3.918996 10.950384 1.096615 10.269381 3.439535 11.232499 2.171792 6.220182 8.813194 4.800330 10.667522 2.446489 8.235880 5.013648 11.829896 0.000000 7.177415 4.708191 6.490911 3.455990 7.282754 5.087035 5.965297 7.390596 3.933693 8.711614 6.218697 8.806113 5.383379 9.363693 2.167497 6.941390 3.432015 9.638160 1.095530 8.073350 2.186112 9.368540 4.507679 7.297679 9.517622 5.977410 10.459362 2.471354 5.939736 4.344891 10.700739 0.000000 7.177417 6.490915 4.708191 7.282756 3.455990 5.087037 7.390598 5.965299 8.711614 3.933692 8.806118 6.218694 9.363696 5.383377 6.941391 2.167497 9.638160 3.432014 8.073351 1.095532 9.368540 2.186112 4.507684 9.517624 7.297676 10.459365 5.977411 5.939739 2.471355 10.700740 4.344891 8.083567 0.000000 7.603478 5.425870 7.724896 3.959257 8.826533 6.344141 6.242660 8.233974 3.455470 10.170306 5.897320 9.677279 4.667239 10.520116 3.441916 8.814669 2.171544 11.293950 2.188068 10.083372 1.095297 11.263963 6.147712 6.831190 10.158477 4.797172 11.600593 4.332109 7.933809 2.508696 12.292604 2.517673 10.261233 0.000000 7.603480 7.724899 5.425871 8.826533 3.959258 6.344143 8.233977 6.242664 10.170305 3.455471 9.677283 5.897321 10.520118 4.667239 8.814668 3.441915 11.293949 2.171546 10.083372 2.188067 11.263961 1.095296 6.147716 10.158478 6.831189 11.600598 4.797177 7.933809 4.332109 12.292604 2.508700 10.261231 2.517670 12.241405 0.000000 0.6625684 0.1662739 0.1329177 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= 242 242 242 242 242 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 10873 LenP2D= 35438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.86D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 242 242 242 242 242 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -861.391128186439 -861.482059972592 -0.090931786153 -861.617949245765 -0.135889273173 -861.620002244320 -0.002052998555 -861.641016434113 -0.021014189793 -861.641685391279 -0.000668957166 -861.641754515831 -0.000069124552 -861.641783197624 -0.000028681794 -861.641855273388 -0.000072075763 -861.641855162169 0.000000111218 -861.641855565381 -0.000000403212 -861.641855733409 -0.000000168028 -861.641855766036 -0.000000032627 -861.641855768641 -0.000000002604 -861.641855768758 -0.000000000118 -861.641855768718 0.000000000040 -861.641855768734 -0.000000000016 -861.641855769 17 8.587346920903e+02 -5.092880426557e+03 1.826689003450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255871. IVT= 203612 IEndB= 203612 NGot= 4160749568 MDV= 3699028186 LenX= 3699028186 LenY= 3698967229 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.54320078e-06 -9.69242850e-01 1.07020476e-03 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 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 0.000042342 0.030514466 0.000019244 -0.019443897 -0.030093390 0.000018131 0.019631844 -0.029993837 -0.000019725 -0.001811043 -0.017899727 -0.000022054 0.001669340 -0.018074198 0.000002857 -0.000051116 -0.014221744 -0.000020106 -0.016789445 0.002846583 -0.000031258 0.016816464 0.002715435 -0.000030881 0.010415295 -0.013273712 -0.000009417 -0.010442063 -0.013150703 -0.000003393 0.054067147 0.027703078 0.000045720 -0.054148862 0.027734063 0.000050044 -0.019755467 0.042888114 -0.000003452 0.019686275 0.042826041 -0.000003539 -0.006647386 -0.007396578 -0.000004297 0.006628105 -0.007343167 -0.000014262 0.014307222 -0.006989386 0.000044474 -0.014318068 -0.006993507 0.000023435 -0.018526949 -0.012195538 -0.000003354 0.018593003 -0.012076180 -0.000002586 0.020951380 0.009549259 -0.000019873 -0.021009755 0.009558848 0.000001360 -0.000001025 -0.006270290 0.000001118 -0.004976071 0.003120812 -0.000007897 0.004985996 0.003122602 -0.000006005 0.005440130 0.000863750 0.000004332 -0.005393074 0.000833739 0.000000399 -0.006634906 -0.001378637 -0.000014909 0.006685038 -0.001411410 -0.000006424 0.002128340 0.005955337 0.000000164 -0.002126615 0.005958450 0.000003509 -0.000465197 -0.006207834 -0.000001910 0.000463361 -0.006273033 -0.000011640 0.006243378 -0.002480967 0.000012032 -0.006213723 -0.002466739 0.000010161 0.054148862 0.014008615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -861.666118614728 -861.666162242688 -0.000043627960 -861.666144267696 0.000017974991 -861.666164880311 -0.000020612614 -861.666241086206 -0.000076205895 -861.666241319196 -0.000000232990 -861.666241281165 0.000000038031 -861.666241436653 -0.000000155488 -861.666241464961 -0.000000028308 -861.666241465057 -0.000000000095 -861.666241465071 -0.000000000015 -861.666241465089 -0.000000000017 -861.666241465 12 8.571992038139e+02 -5.048416043286e+03 1.805370486800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255871. IVT= 203612 IEndB= 203612 NGot= 4160749568 MDV= 3699028186 LenX= 3699028186 LenY= 3698967229 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 -13.995833 -9.945607 -9.945594 -9.929894 -9.929893 -9.928330 -9.928326 -9.924649 -9.924646 -9.923898 -9.915313 -9.915303 -9.914895 -9.914895 -9.914368 -9.914365 -9.914288 -9.914284 -9.913390 -9.913388 -9.907653 -9.907647 -0.869138 -0.801724 -0.796999 -0.753245 -0.746892 -0.733675 -0.709200 -0.684781 -0.680075 -0.662628 -0.655501 -0.600667 -0.588622 -0.569659 -0.557350 -0.546713 -0.539637 -0.511542 -0.483813 -0.477368 -0.468323 -0.454689 -0.446517 -0.419858 -0.415147 -0.410167 -0.396610 -0.390579 -0.390506 -0.382719 -0.377807 -0.374207 -0.367483 -0.366080 -0.355312 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0.577074 0.588873 0.593035 0.598995 0.620469 0.623505 0.623742 0.645922 0.655706 0.661384 0.663097 0.678275 0.695985 0.708457 0.714232 0.734467 0.754416 0.788428 0.795099 0.815496 0.830528 0.865652 0.882274 0.916535 0.931862 0.933832 0.942531 0.947091 0.953458 0.973567 0.978965 0.990723 0.991482 1.005126 1.010224 1.020922 1.029457 1.066874 1.074072 1.123203 1.132988 1.146059 1.156622 1.168594 1.194432 1.205550 1.217143 1.231578 1.231796 1.265473 1.290049 1.292843 1.345793 1.407809 1.442483 1.443895 1.470853 1.525369 1.554531 22.240305 22.409419 22.467924 22.480596 22.548945 22.567998 22.568282 22.580361 22.615080 22.646713 22.648058 22.677095 22.678990 22.686953 22.718330 22.756684 22.758352 22.766318 22.767973 22.799058 22.808950 31.578633 22.045218 15.952472 15.953883 15.952157 15.953052 15.952995 15.953443 15.953220 15.953515 15.952126 15.954218 15.955250 15.954614 15.954641 15.955402 15.955643 15.953798 15.954156 15.954254 15.954504 15.953263 15.953843 1.784347 1.483083 1.536319 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15976 0.83023 0.88514 0.78299 0.92507 1.15818 0.83578 -0.11861 0.26679 0.28784 1.17432 0.81371 0.74994 0.45292 0.92148 0.91390 0.77701 -0.18963 -0.12796 0.22249 1.17432 0.81371 0.74994 0.45293 0.92148 0.91390 0.77701 -0.18963 -0.12796 0.22249 1.17433 0.81374 0.74910 0.49666 0.90788 0.92098 0.77785 -0.18014 -0.11127 0.21683 1.17433 0.81374 0.74910 0.49667 0.90788 0.92098 0.77785 -0.18014 -0.11127 0.21683 1.17432 0.81380 0.74560 0.60420 0.92549 0.95039 0.74853 -0.00396 0.20891 0.23239 1.17437 0.81377 0.76445 0.42284 0.89889 0.90955 0.77088 0.03095 0.14240 0.21596 1.17437 0.81377 0.76445 0.42284 0.89889 0.90955 0.77088 0.03095 0.14240 0.21596 1.17435 0.81380 0.75395 0.45861 0.92051 0.91800 0.76874 -0.27624 -0.15920 0.20886 1.17435 0.81380 0.75395 0.45861 0.92051 0.91800 0.76874 -0.27624 -0.15921 0.20886 1.17439 0.81397 0.75335 0.55514 0.91585 0.94930 0.74848 0.02875 0.17730 0.23111 1.17439 0.81397 0.75335 0.55514 0.91585 0.94930 0.74848 0.02875 0.17730 0.23111 1.17438 0.81397 0.75255 0.57931 0.94936 0.91195 0.75053 0.20590 0.06981 0.25111 1.17438 0.81397 0.75255 0.57931 0.94936 0.91195 0.75053 0.20590 0.06981 0.25111 1.17436 0.81399 0.75054 0.55174 0.93829 0.91947 0.76151 0.13715 0.08769 0.24743 1.17436 0.81399 0.75054 0.55174 0.93829 0.91947 0.76151 0.13715 0.08769 0.24743 1.17438 0.81398 0.75211 0.56556 0.92539 0.93243 0.75536 0.12570 0.14476 0.25075 1.17438 0.81398 0.75211 0.56556 0.92538 0.93243 0.75536 0.12570 0.14476 0.25075 1.17441 0.81409 0.75310 0.54000 0.91242 0.94022 0.75207 -0.02068 0.15392 0.24588 1.17441 0.81409 0.75310 0.54000 0.91242 0.94022 0.75207 -0.02068 0.15392 0.24588 1.17441 0.81413 0.75426 0.53856 0.93296 0.92171 0.75144 0.11348 0.00008 0.24343 1.17441 0.81413 0.75426 0.53856 0.93296 0.92171 0.75144 0.11348 0.00008 0.24343 0.52050 0.25545 0.51227 0.22119 0.51227 0.22120 0.51521 0.24399 0.51521 0.24399 0.51939 0.25898 0.51939 0.25898 0.51595 0.24126 0.51595 0.24126 0.51594 0.25423 0.51594 0.25424 0.51573 0.25284 0.51573 0.25284 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 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 -0.013174 0.291800 0.291799 0.234033 0.234033 -0.399675 -0.144053 -0.144056 0.418632 0.418634 -0.347628 -0.347628 -0.458882 -0.458883 -0.382176 -0.382177 -0.440417 -0.440417 -0.265429 -0.265426 -0.244466 -0.244468 0.224045 0.266534 0.266533 0.240792 0.240793 0.221621 0.221621 0.242788 0.242789 0.229826 0.229824 0.231427 0.231428 0.00000 -6.29520961e-06 -9.54473656e-01 -1.18735252e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -2.4260 -0.0003 2.4260 -98.9889 -114.9582 -135.5258 -0.0001 -0.0002 0.0027 17.5021 1.5327 -19.0348 -0.0001 -0.0002 0.0027 0.0005 -27.8874 -0.1029 0.0000 4.7704 -0.0196 0.0003 6.5381 -0.0374 -0.0007 -7102.6278 -2042.5142 -151.4977 0.0163 0.0037 0.0145 -0.1198 0.0126 -0.1792 -1497.4675 -1586.1019 -438.5467 0.0147 0.0040 0.0069 0 -861.6662415 5.044E-9 2.396E-4 13.0123676,1.1395418,-14.1519093,-0.0000704,-0.0001124,0.0020129 C01 [X(C21H13N1)] -0.0000063 -0.9544737 -0.0001187 @ 0.000000707 0.000065051 -0.000001604 0.000076818 0.000806579 0.000000113 -0.000077144 0.000808038 0.000000052 0.000424278 0.000553296 0.000000928 -0.000424541 0.000553963 0.000001052 -0.000000011 -0.000003874 0.000003343 -0.000020897 -0.000974117 0.000001856 0.000019696 -0.000976358 0.000000170 -0.000681146 -0.000465170 -0.000003136 0.000682445 -0.000466518 -0.000002373 -0.000012100 -0.000003039 -0.000002068 0.000011653 -0.000002009 -0.000000838 0.000260252 0.000131792 0.000001278 -0.000259409 0.000132171 0.000000892 0.000060560 -0.000159364 -0.000000590 -0.000059307 -0.000158473 0.000000554 0.000034671 0.000136911 0.000002463 -0.000034816 0.000137053 0.000001375 0.000023124 -0.000004257 0.000001610 -0.000024725 -0.000006773 0.000000131 -0.000084738 0.000027989 -0.000000943 0.000086257 0.000028371 0.000000156 0.000000004 0.000118192 -0.000003094 -0.000152650 -0.000023949 0.000000818 0.000152830 -0.000024102 0.000000620 -0.000070181 -0.000103452 -0.000000232 0.000069498 -0.000103255 -0.000000253 0.000116216 0.000035459 -0.000000184 -0.000116756 0.000035672 -0.000000637 -0.000014464 -0.000105933 -0.000000090 0.000014348 -0.000106032 -0.000000147 0.000070175 0.000079825 0.000000092 -0.000070019 0.000080944 0.000000563 -0.000084872 -0.000022262 -0.000000913 0.000084245 -0.000022370 -0.000000964 266.23139999999984 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,6,9,10,4,5,2,3,7,8,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:35N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3;s2s3;s1s2;s1s3;s4;s5;s7;s8;s9s11;s10s12;s4;s5;s9;s10;s15;s16;s17s19;s18s20;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000009177 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C21H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 266.23139999999984 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,6,9,10,4,5,2,3,7,8,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:35N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3;s2s3;s1s2;s1s3;s4;s5;s7;s8;s9s11;s10s12;s4;s5;s9;s10;s15;s16;s17s19;s18s20;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26748.inp" -scrdir="/scratch/" chk=000009177-Freq.chk nprocshared=8 mem=21GB #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 000009177 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000976 0.000240 0.007835 0.002293 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.302436e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1524.1801442460 246 580 246 73 73 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 35 35 35 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 0 266.23139999999984 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,6,9,10,4,5,2,3,7,8,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:35N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3;s2s3;s1s2;s1s3;s4;s5;s7;s8;s9s11;s10s12;s4;s5;s9;s10;s15;s16;s17s19;s18s20;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.480452 0.000000 2.480454 2.469812 0.000000 3.794782 1.467083 3.835124 0.000000 3.794783 3.835126 1.467083 5.083728 0.000000 2.842212 1.415095 1.415094 2.541981 2.541984 0.000000 1.369098 1.453751 2.815956 2.520349 4.280647 2.445723 0.000000 1.369096 2.815954 1.453754 4.280645 2.520351 2.445723 2.354919 0.000000 4.243039 2.506215 4.974033 1.442918 6.330786 3.828788 2.875735 5.086354 0.000000 4.243042 4.974036 2.506219 6.330788 1.442919 3.828792 5.086359 2.875740 7.474210 0.000000 2.405565 2.508683 4.262783 2.889045 5.726714 3.775189 1.446956 3.663190 2.468062 6.483543 0.000000 2.405565 4.262781 2.508683 5.726712 2.889043 3.775187 3.663191 1.446956 6.483539 2.468062 4.809201 0.000000 3.674176 2.874098 5.118079 2.503325 6.571273 4.286521 2.456952 4.810054 1.449695 7.508319 1.379243 6.068264 0.000000 3.674177 5.118080 2.874100 6.571272 2.503325 4.286523 4.810056 2.456955 7.508317 1.449694 6.068266 1.379243 7.261400 0.000000 5.018738 2.543134 4.444509 1.427126 5.420716 3.029900 3.848138 5.241779 2.461722 6.801982 4.314659 6.669853 3.792175 7.310449 0.000000 5.018741 4.444513 2.543135 5.420718 1.427127 3.029904 5.241782 3.848141 6.801982 2.461723 6.669857 4.314658 7.310451 3.792175 5.379415 0.000000 5.669826 3.813947 6.271345 2.481753 7.561237 5.021344 4.303073 6.492081 1.427446 8.777150 3.763530 7.900796 2.497490 8.893972 2.822425 7.870604 0.000000 5.669828 6.271349 3.813949 7.561238 2.481754 5.021348 6.492085 4.303077 8.777150 1.427446 7.900799 3.763530 8.893973 2.497490 7.870603 2.822426 10.034607 0.000000 6.251070 3.825651 5.846653 2.467607 6.806257 4.432544 4.987013 6.596114 2.838163 8.198239 5.146855 8.034510 4.287849 8.709608 1.403237 6.674234 2.440397 9.239924 0.000000 6.251069 5.846654 3.825648 6.806256 2.467604 4.432544 6.596114 4.987013 8.198236 2.838160 8.034510 5.146850 8.709607 4.287845 6.674233 1.403234 9.239923 2.440395 7.914675 0.000000 6.530591 4.330576 6.641563 2.863983 7.771409 5.270510 5.176303 7.139400 2.461925 9.099204 4.929329 8.583252 3.784597 9.427236 2.451748 7.825546 1.401135 10.246175 1.423312 9.125914 0.000000 6.530595 6.641568 4.330580 7.771412 2.863986 5.270516 7.139405 5.176308 9.099205 2.461925 8.583257 4.929330 9.427239 3.784598 7.825547 2.451749 10.246176 1.401135 9.125917 1.423312 10.266564 0.000000 3.935423 2.169897 2.169896 2.776764 2.776768 1.093211 3.444351 3.444351 4.204253 4.204258 4.670154 4.670153 4.954945 4.954947 2.706573 2.706578 5.181647 5.181652 4.059169 4.059172 5.134285 5.134292 0.000000 2.582947 3.478893 4.848508 3.982244 6.271713 4.618542 2.173989 3.949808 3.474201 6.825335 1.093835 4.837856 2.170234 6.184035 5.408294 7.354674 4.665176 8.252431 6.219125 8.673327 5.912967 9.075963 5.592105 0.000000 2.582948 4.848507 3.478894 6.271712 3.982242 4.618541 3.949811 2.173988 6.825333 3.474200 4.837857 1.093835 6.184035 2.170232 7.354671 5.408292 8.252430 4.665174 8.673328 6.219120 9.075960 5.912966 5.592105 4.617894 0.000000 4.556769 3.970609 6.186611 3.483473 7.646221 5.383178 3.455632 5.779510 2.192285 8.539420 2.152558 6.961446 1.096667 8.208460 4.652168 8.406397 2.704250 9.937932 4.899718 9.804943 4.101788 10.506576 6.036589 2.517512 6.958638 0.000000 4.556766 6.186609 3.970610 7.646218 3.483473 5.383177 5.779509 3.455631 8.539415 2.192285 6.961444 2.152555 8.208456 1.096665 8.406393 4.652168 9.937928 2.704253 9.804942 4.899716 10.506570 4.101791 6.036590 6.958633 2.517506 9.113409 0.000000 5.204305 2.789044 4.085595 2.191576 4.811417 2.722981 4.229617 5.136960 3.461829 6.241639 4.985825 6.497262 4.688236 6.941564 1.094919 4.540121 3.917034 7.180334 2.153301 5.761951 3.434247 6.988936 2.037415 6.060253 7.306998 5.624791 8.032917 0.000000 5.204307 4.085598 2.789043 4.811418 2.191577 2.722983 5.136962 4.229619 6.241637 3.461832 6.497265 4.985824 6.941565 4.688237 4.540119 1.094921 7.180333 3.917036 5.761951 2.153301 6.988932 3.434250 2.037418 7.307000 6.060252 8.032919 5.624792 3.608913 0.000000 6.247406 4.682145 7.151231 3.468239 8.495214 5.973088 4.915873 7.212784 2.177845 9.652054 4.079773 8.575365 2.704150 9.654741 3.918995 8.887995 1.096615 10.950385 3.439536 10.269380 2.171791 11.232502 6.220178 4.800334 8.813195 2.446487 10.667519 5.013646 8.235880 0.000000 6.247406 7.151232 4.682147 8.495214 3.468239 5.973090 7.212786 4.915875 9.652052 2.177843 8.575366 4.079772 9.654741 2.704149 8.887994 3.918996 10.950384 1.096616 10.269382 3.439535 11.232499 2.171792 6.220182 8.813194 4.800330 10.667522 2.446489 8.235881 5.013648 11.829896 0.000000 7.177415 4.708192 6.490911 3.455990 7.282754 5.087035 5.965297 7.390596 3.933693 8.711614 6.218697 8.806114 5.383379 9.363693 2.167498 6.941390 3.432015 9.638160 1.095530 8.073350 2.186113 9.368540 4.507679 7.297679 9.517622 5.977411 10.459362 2.471354 5.939736 4.344891 10.700739 0.000000 7.177416 6.490916 4.708191 7.282756 3.455990 5.087038 7.390598 5.965299 8.711614 3.933692 8.806118 6.218694 9.363695 5.383377 6.941391 2.167497 9.638161 3.432014 8.073352 1.095532 9.368540 2.186112 4.507684 9.517624 7.297676 10.459366 5.977411 5.939739 2.471356 10.700741 4.344891 8.083567 0.000000 7.603478 5.425870 7.724896 3.959257 8.826533 6.344141 6.242661 8.233974 3.455471 10.170306 5.897321 9.677279 4.667239 10.520116 3.441916 8.814669 2.171545 11.293950 2.188067 10.083371 1.095298 11.263964 6.147712 6.831191 10.158477 4.797173 11.600594 4.332108 7.933809 2.508697 12.292604 2.517673 10.261233 0.000000 7.603480 7.724899 5.425871 8.826534 3.959257 6.344143 8.233977 6.242664 10.170305 3.455471 9.677283 5.897321 10.520117 4.667240 8.814668 3.441915 11.293949 2.171546 10.083372 2.188067 11.263961 1.095296 6.147716 10.158478 6.831190 11.600597 4.797177 7.933809 4.332109 12.292604 2.508700 10.261231 2.517669 12.241405 0.000000 C21H13N 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 0 266.23139999999984 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,6,9,10,4,5,2,3,7,8,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:35N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s3;s2s3;s1s2;s1s3;s4;s5;s7;s8;s9s11;s10s12;s4;s5;s9;s10;s15;s16;s17s19;s18s20;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6625685 0.1662739 0.1329177 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= 12561 NPrTT= 65481 LenC2= 10873 LenP2D= 35438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.86D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 242 242 242 242 242 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -861.438667040493 -861.521283750508 -0.082616710015 -861.639983778775 -0.118700028267 -861.641601222574 -0.001617443799 -861.665039324318 -0.023438101744 -861.666085570240 -0.001046245922 -861.666137978947 -0.000052408707 -861.666163246874 -0.000025267927 -861.666165573070 -0.000002326196 -861.666241071883 -0.000075498813 -861.666241253683 -0.000000181800 -861.666241337749 -0.000000084066 -861.666241449651 -0.000000111901 -861.666241465329 -0.000000015678 -861.666241465887 -0.000000000558 -861.666241465903 -0.000000000017 -861.666241465898 0.000000000005 -861.666241466 17 8.571992059893e+02 -5.048416085769e+03 1.805370494068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469256275. IVT= 204016 IEndB= 204016 NGot= 2818572288 MDV= 2356850502 LenX= 2356850502 LenY= 2356789545 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= 30381 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 2818571688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062805. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 1.64D+03 2.69D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 2.09D+02 2.92D+00. 105 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 2.27D+00 1.49D-01. 105 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 8.18D-04 4.86D-03. 89 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.61D-07 3.99D-05. 20 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.61D-11 3.22D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 4.60D-15 7.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 531 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 462.289 0.000 269.759 0.001 0.030 85.895 935.383 0.000 643.835 0.003 0.082 132.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2598.900S 2017-04-16T21:00:31.000+02:00 -13.99583 -9.94561 -9.94559 -9.92989 -9.92989 -9.92833 -9.92833 -9.92465 -9.92465 -9.92390 -9.91531 -9.91530 -9.91490 -9.91490 -9.91437 -9.91437 -9.91429 -9.91428 -9.91339 -9.91339 -9.90765 -9.90765 -0.86914 -0.80172 -0.79700 -0.75325 -0.74689 -0.73368 -0.70920 -0.68478 -0.68008 -0.66263 -0.65550 -0.60067 -0.58862 -0.56966 -0.55735 -0.54671 -0.53964 -0.51154 -0.48381 -0.47737 -0.46832 -0.45469 -0.44652 -0.41986 -0.41515 -0.41017 -0.39661 -0.39058 -0.39051 -0.38272 -0.37781 -0.37421 -0.36748 -0.36608 -0.35531 -0.34321 -0.33409 -0.33099 -0.31769 -0.30862 -0.30139 -0.29742 -0.29668 -0.29017 -0.26870 -0.26242 -0.23105 -0.22632 -0.20531 -0.20061 -0.19822 -0.09846 -0.08123 -0.05982 -0.04685 -0.02361 -0.01858 0.01492 0.04092 0.06926 0.07318 0.09581 0.10411 0.11021 0.11785 0.12366 0.12462 0.12462 0.12728 0.13309 0.14024 0.15299 0.15814 0.16413 0.16760 0.18313 0.18577 0.19682 0.20297 0.20403 0.20722 0.21919 0.22194 0.23359 0.23502 0.24465 0.24681 0.25155 0.25605 0.26261 0.26765 0.26919 0.27734 0.28387 0.28896 0.29726 0.30607 0.31061 0.31546 0.31999 0.32329 0.33092 0.33201 0.34245 0.34388 0.34695 0.35349 0.35358 0.35411 0.36019 0.36440 0.36506 0.37097 0.37220 0.37536 0.38174 0.38338 0.38403 0.39046 0.39745 0.40042 0.40849 0.40872 0.41032 0.41799 0.41863 0.42791 0.44089 0.44352 0.44946 0.46375 0.47800 0.48021 0.48176 0.48598 0.49369 0.51603 0.52010 0.53073 0.55656 0.55756 0.56328 0.57367 0.57707 0.58887 0.59304 0.59900 0.62047 0.62350 0.62374 0.64592 0.65571 0.66138 0.66310 0.67827 0.69599 0.70846 0.71423 0.73447 0.75442 0.78843 0.79510 0.81550 0.83053 0.86565 0.88227 0.91653 0.93186 0.93383 0.94253 0.94709 0.95346 0.97357 0.97896 0.99072 0.99148 1.00513 1.01022 1.02092 1.02946 1.06687 1.07407 1.12320 1.13299 1.14606 1.15662 1.16859 1.19443 1.20555 1.21714 1.23158 1.23180 1.26547 1.29005 1.29284 1.34579 1.40781 1.44248 1.44389 1.47085 1.52537 1.55453 22.24030 22.40942 22.46792 22.48060 22.54894 22.56800 22.56828 22.58036 22.61508 22.64671 22.64806 22.67710 22.67899 22.68695 22.71833 22.75668 22.75835 22.76632 22.76797 22.79906 22.80895 31.57863 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 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 -0.013173 0.291799 0.291798 0.234034 0.234033 -0.399675 -0.144054 -0.144057 0.418632 0.418634 -0.347628 -0.347627 -0.458881 -0.458882 -0.382177 -0.382176 -0.440417 -0.440417 -0.265429 -0.265426 -0.244465 -0.244468 0.224045 0.266534 0.266533 0.240792 0.240793 0.221621 0.221621 0.242789 0.242789 0.229826 0.229824 0.231427 0.231428 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 N C C C C C C C C C C C C C C C C C C C C C -0.013173 0.291799 0.291798 0.234034 0.234033 -0.175630 -0.144054 -0.144057 0.418632 0.418634 -0.081094 -0.081094 -0.218089 -0.218089 -0.160555 -0.160555 -0.197628 -0.197629 -0.035603 -0.035601 -0.013038 -0.013040 0.00000 -3.04272818e-07 9.54475702e-01 1.19304432e-04 4.62289380e+02 -7.41934289e-05 2.69759088e+02 1.31671645e-03 2.95698721e-02 8.58953637e+01 -6.5612 -0.0011 -0.0005 0.0008 5.5166 9.2555 41.9848 57.4545 111.4491 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.9664 57.4512 111.4491 114.6516 135.3362 190.3486 210.1701 248.1943 284.0925 299.7610 315.6151 395.3918 409.3808 421.4555 424.6923 434.2779 489.2553 516.7351 522.0767 528.7660 530.8324 566.3592 568.4114 573.9387 590.0557 642.4033 685.8219 690.4626 716.7441 736.4656 762.6333 762.6524 767.7810 769.7626 805.8707 807.6900 845.5376 853.4610 857.1465 876.7375 889.5443 890.2175 924.0718 954.8286 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