Gaussian 09 GINC-KIMIK2131 CBGUSER 000080685 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.1741999999998 0 1 AuxInfo=1/0/N:22,21,17,18,19,20,14,13,15,16,11,9,12,10,6,7,5,8,3,4,2,1/E:(3,4)(5,6)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:36OOO1O1N2NN2NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s3s4;s5;s1s9;s6;s2s11;s9s12;s10s11;s7;s8;s15;s15;s16s17;s16s18;s1;s2;s13;s14;s17;s18;s6;s6;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15165.inp" -scrdir="/scratch/" chk=000080685.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 000080685 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 4 5 5 6 6 6 7 8 9 9 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 10 21 12 22 8 8 7 9 11 27 28 15 16 10 13 14 12 14 13 23 24 17 18 19 20 19 25 20 26 29 30 31 32 33 34 35 36 1.3627 1.4259 1.3631 1.426 1.2548 1.2547 1.2534 1.4054 1.4119 1.0113 1.0113 1.3985 1.4199 1.3921 1.3923 1.3949 1.3949 1.3949 1.3949 1.0873 1.0877 1.3947 1.3949 1.395 1.3947 1.3949 1.0869 1.3949 1.087 1.0871 1.0871 1.0946 1.0946 1.0934 1.0946 1.0934 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 7 11 11 27 5 3 3 4 5 5 10 1 1 9 6 6 12 2 2 11 9 9 12 10 10 11 7 7 17 8 8 19 15 15 19 15 15 20 16 16 17 16 16 18 1 1 1 31 31 32 2 2 2 34 34 35 1 2 5 6 6 6 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 21 21 21 22 22 22 22 22 22 21 22 9 27 28 28 15 4 16 16 10 13 13 9 14 14 12 14 14 11 13 13 12 23 23 11 24 24 17 18 18 19 20 20 19 25 25 20 26 26 17 29 29 18 30 30 31 32 33 32 33 33 34 35 36 35 36 36 117.0072 116.9945 109.9878 119.9025 120.0984 119.986 110.0024 122.0241 118.9871 118.9888 120.4006 119.2114 120.388 120.9585 119.2355 119.806 120.6014 119.4026 119.9961 120.89 119.1049 120.0051 119.8022 120.3003 119.8975 120.0026 119.6697 120.3277 119.985 120.0114 120.0035 120.0193 119.9864 119.9942 119.9968 120.5181 119.4851 119.9959 120.5104 119.4937 120.0031 122.0233 117.9736 120.0065 122.0327 117.9608 110.7009 110.4945 108.2435 110.0735 108.6048 108.6579 110.3982 108.2388 110.89 108.6191 110.0114 108.6163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 10 10 10 22 22 12 12 12 9 7 7 27 27 28 28 5 5 3 3 4 4 5 5 13 13 5 5 10 10 1 1 9 9 6 6 14 14 6 6 12 12 2 2 11 11 7 7 18 18 7 7 17 17 8 8 20 20 8 8 19 19 15 15 25 25 15 15 26 26 1 1 1 1 1 2 2 2 2 2 5 5 5 6 6 6 6 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 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 10 10 21 21 21 12 12 22 22 22 7 9 9 11 11 11 11 15 15 16 16 16 16 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 9 14 31 32 33 11 13 34 35 36 15 10 13 12 14 12 14 17 18 19 20 19 20 1 14 1 14 12 23 12 23 11 24 11 24 2 13 2 13 10 24 10 24 9 23 9 23 19 25 19 25 20 26 20 26 17 29 17 29 18 30 18 30 16 29 16 29 16 30 16 30 -90.0028 90.0083 60.3915 -61.8136 179.3169 -90.0011 89.9748 -63.3373 177.8992 58.8517 179.9867 -90.0151 89.9943 -1.0889 178.93 -179.7682 0.2507 90.0071 -89.9303 0.0087 179.9566 179.979 -0.0732 0.0198 -179.9914 -179.9898 -0.0009 179.9865 0.0048 -0.0041 -179.9857 179.9948 0.0408 0.0057 -179.9483 -0.0049 -179.9805 179.976 0.0004 179.9757 -0.0706 -0.0054 179.9482 -179.9717 0.01 0.0044 179.986 -179.9292 0.0904 0.0082 -179.9722 179.9342 -0.0538 -0.0032 -179.9912 179.9526 -0.0458 0.0047 -179.9937 -179.9475 0.0349 0.0003 179.9828 -0.009 179.9895 179.9717 -0.0299 -0.0011 -179.9842 179.987 0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10402 LenP2D= 32998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.13D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00633 0.01049 0.01424 0.01491 0.01536 0.01569 0.01727 0.01940 0.02013 0.02053 0.02112 0.02146 0.02148 0.02154 0.02156 0.02157 0.02158 0.02160 0.02165 0.02185 0.02196 0.02223 0.02272 0.02344 0.02602 0.03062 0.06016 0.09145 0.10132 0.10192 0.10651 0.10814 0.13974 0.15625 0.15949 0.15984 0.15987 0.15999 0.16002 0.16011 0.16024 0.16054 0.16108 0.16172 0.16326 0.16579 0.20247 0.21978 0.23057 0.23114 0.23865 0.24085 0.24514 0.24667 0.24997 0.25012 0.25024 0.25086 0.25406 0.26656 0.27455 0.31871 0.34027 0.34176 0.34278 0.34347 0.34404 0.34420 0.34864 0.35078 0.35141 0.35156 0.35163 0.35181 0.35524 0.37427 0.40968 0.41372 0.42333 0.42501 0.42547 0.43398 0.43791 0.44982 0.45593 0.45759 0.45770 0.46131 0.46414 0.46501 0.46532 0.46635 0.47109 0.48715 0.50103 0.52039 0.53151 0.65218 0.80385 0.81513 0.85953 RFO step: Lambda=-2.74883186D-08. 1 2 0.00052809 0.00000024 0.00000012 0.00000005 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 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 2.62206 2.78148 2.65688 2.77023 2.44870 2.44929 2.51145 2.63954 2.60409 1.92418 1.91999 2.68299 2.78230 2.73060 2.72405 2.67471 2.73898 2.66255 2.61533 2.06661 2.06736 2.69511 2.70355 2.67487 2.67928 2.65112 2.06802 2.64731 2.06509 2.06525 2.06621 2.08372 2.08370 2.08133 2.09076 2.07779 2.09078 2.16220 2.04082 2.00946 2.07070 2.11921 2.09328 1.98815 2.15785 2.06284 2.06249 2.08411 2.13794 2.06113 2.23301 1.96015 2.09003 2.05994 2.15371 2.06954 1.97464 2.20513 2.10341 2.11943 2.02001 2.14375 2.12282 2.05251 2.10785 2.01228 2.19139 2.07951 2.08028 2.07988 2.12302 2.11026 2.05885 2.11408 2.10077 2.07249 2.10993 2.07224 2.08176 2.12919 2.08057 2.07518 2.12744 1.93652 1.93629 1.81064 1.90029 1.93992 1.93957 1.93348 1.84091 1.93350 1.92078 1.91351 1.92072 -0.00077 -3.14140 1.05343 -1.06134 3.13790 -3.14106 0.00042 -1.06562 3.13972 1.06194 -3.14049 -3.14013 0.00200 0.00065 -3.14113 3.14136 -0.00042 -3.13817 0.00366 0.00013 3.14143 -3.14140 -0.00010 0.00249 -3.14013 -3.13962 0.00094 3.14025 -0.00087 -0.00081 3.14126 3.14026 -0.00086 -0.00046 -3.14157 0.00006 -3.14143 -3.14136 0.00034 3.14159 -0.00050 -0.00019 3.14091 -3.14130 -0.00021 0.00017 3.14126 -3.14152 0.00009 -0.00014 3.14147 3.14131 -0.00012 -0.00004 -3.14148 3.14131 -0.00016 0.00001 -3.14146 -3.14149 0.00016 -0.00019 3.14145 0.00016 -3.14156 -3.14145 0.00001 0.00020 -3.14144 -3.14155 -0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00004 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00004 -0.00010 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00006 -0.00003 -0.00002 -0.00003 0.00006 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00003 0.00006 0.00001 -0.00006 -0.00002 0.00000 0.00002 0.00008 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00004 0.00012 -0.00008 -0.00004 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00006 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00003 -0.00003 0.00000 -0.00008 -0.00002 0.00011 -0.00004 0.00002 -0.00001 -0.00004 0.00002 0.00005 0.00026 0.00024 -0.00027 -0.00016 -0.00028 -0.00003 -0.00001 0.00045 0.00051 0.00045 0.00006 0.00018 0.00002 -0.00027 -0.00019 0.00007 0.00015 -0.00021 -0.00012 -0.00006 -0.00009 -0.00001 -0.00004 -0.00044 -0.00041 -0.00028 -0.00026 0.00033 0.00019 0.00018 0.00004 0.00027 0.00018 0.00025 0.00015 0.00015 0.00013 0.00007 0.00006 -0.00022 -0.00013 -0.00014 -0.00005 -0.00009 0.00006 -0.00008 0.00007 0.00011 0.00006 0.00003 -0.00001 -0.00013 -0.00013 -0.00004 -0.00005 -0.00003 -0.00003 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00005 -0.00001 -0.00001 0.00004 0.00004 0.00003 0.00008 0.00003 0.00008 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00002 0.00007 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00002 0.00010 -0.00005 -0.00001 -0.00009 0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00000 0.00092 0.00048 -0.00022 -0.00019 -0.00015 -0.00032 -0.00039 0.00029 0.00030 0.00032 -0.00016 -0.00014 -0.00009 -0.00005 -0.00008 0.00009 0.00006 -0.00012 -0.00019 -0.00002 0.00001 -0.00009 -0.00006 -0.00040 0.00007 -0.00045 0.00003 -0.00001 0.00003 0.00004 0.00008 0.00034 0.00033 -0.00007 -0.00008 -0.00007 -0.00001 -0.00004 0.00002 0.00008 0.00009 0.00005 0.00006 0.00001 -0.00004 -0.00006 -0.00011 -0.00005 -0.00003 0.00001 0.00004 0.00007 0.00001 -0.00001 -0.00006 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00003 0.00002 0.00007 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00005 0.00004 0.00000 -0.00007 -0.00012 0.00002 0.00002 -0.00002 -0.00002 -0.00004 0.00007 0.00001 0.00000 0.00000 -0.00009 -0.00006 -0.00002 -0.00003 0.00007 0.00001 -0.00004 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00015 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00007 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00004 0.00012 -0.00007 -0.00005 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00002 -0.00005 0.00003 0.00005 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00006 -0.00001 0.00011 -0.00013 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00004 0.00004 0.00005 0.00119 0.00072 -0.00049 -0.00036 -0.00043 -0.00035 -0.00040 0.00074 0.00081 0.00077 -0.00009 0.00004 -0.00007 -0.00031 -0.00026 0.00015 0.00020 -0.00032 -0.00031 -0.00008 -0.00008 -0.00010 -0.00010 -0.00084 -0.00034 -0.00073 -0.00023 0.00032 0.00023 0.00021 0.00012 0.00061 0.00050 0.00018 0.00007 0.00008 0.00012 0.00003 0.00008 -0.00015 -0.00004 -0.00010 0.00001 -0.00009 0.00002 -0.00014 -0.00004 0.00006 0.00004 0.00004 0.00003 -0.00006 -0.00012 -0.00005 -0.00011 -0.00002 -0.00003 -0.00002 -0.00004 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00007 0.00008 2.62199 2.78136 2.65690 2.77025 2.44868 2.44927 2.51142 2.63960 2.60410 1.92418 1.91998 2.68290 2.78225 2.73058 2.72402 2.67478 2.73899 2.66251 2.61531 2.06660 2.06736 2.69509 2.70356 2.67487 2.67929 2.65111 2.06802 2.64730 2.06509 2.06525 2.06620 2.08371 2.08371 2.08131 2.09077 2.07779 2.09076 2.16234 2.04081 2.00947 2.07067 2.11921 2.09331 1.98821 2.15785 2.06285 2.06249 2.08409 2.13792 2.06118 2.23312 1.96008 2.08998 2.05992 2.15375 2.06952 1.97463 2.20511 2.10344 2.11941 2.02001 2.14377 2.12284 2.05246 2.10788 2.01234 2.19134 2.07950 2.08029 2.07988 2.12301 2.11027 2.05885 2.11406 2.10078 2.07252 2.10988 2.07224 2.08174 2.12920 2.08056 2.07517 2.12745 1.93658 1.93628 1.81074 1.90016 1.93989 1.93959 1.93346 1.84088 1.93349 1.92074 1.91355 1.92076 0.00041 -3.14068 1.05294 -1.06169 3.13747 -3.14141 0.00002 -1.06488 3.14053 1.06271 -3.14059 -3.14009 0.00193 0.00034 -3.14139 3.14151 -0.00022 -3.13849 0.00334 0.00005 3.14136 -3.14150 -0.00020 0.00165 -3.14047 -3.14035 0.00071 3.14058 -0.00064 -0.00059 3.14138 3.14086 -0.00036 -0.00028 -3.14150 0.00013 -3.14130 -3.14133 0.00042 3.14144 -0.00054 -0.00029 3.14092 -3.14139 -0.00020 0.00003 3.14122 -3.14146 0.00013 -0.00010 3.14150 3.14125 -0.00024 -0.00009 -3.14158 3.14129 -0.00020 -0.00001 -3.14149 -3.14147 0.00017 -0.00017 3.14147 0.00015 -3.14156 -3.14145 0.00003 0.00022 -3.14142 -3.14147 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.002214 0.000528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.395543e-08 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 2 2 3 4 5 5 6 6 6 7 8 9 9 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 10 21 12 22 8 8 7 9 11 27 28 15 16 10 13 14 12 14 13 23 24 17 18 19 20 19 25 20 26 29 30 31 32 33 34 35 36 1.3875 1.4719 1.406 1.4659 1.2958 1.2961 1.329 1.3968 1.378 1.0182 1.016 1.4198 1.4723 1.445 1.4415 1.4154 1.4494 1.409 1.384 1.0936 1.094 1.4262 1.4307 1.4155 1.4178 1.4029 1.0943 1.4009 1.0928 1.0929 1.0934 1.1027 1.1026 1.1014 1.1064 1.0995 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 12 7 11 11 27 5 3 3 4 5 5 10 1 1 9 6 6 12 2 2 11 9 9 12 10 10 11 7 7 17 8 8 19 15 15 19 15 15 20 16 16 17 16 16 18 1 1 1 31 31 32 2 2 2 34 34 35 1 2 5 6 6 6 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 21 21 21 22 22 22 22 22 22 21 22 9 27 28 28 15 4 16 16 10 13 13 9 14 14 12 14 14 11 13 13 12 23 23 11 24 24 17 18 18 19 20 20 19 25 25 20 26 26 17 29 29 18 30 30 31 32 33 32 33 33 34 35 36 35 36 36 123.8847 116.9305 115.1337 118.6423 121.4218 119.9359 113.9124 123.6358 118.192 118.1722 119.4109 122.4949 118.0942 127.9418 112.3083 119.7499 118.0259 123.3982 118.5759 113.1388 126.3444 120.5168 121.4346 115.7378 122.8276 121.6286 117.6004 120.7709 115.2954 125.5572 119.1474 119.1914 119.1682 121.6403 120.909 117.9634 121.1276 120.3651 118.745 120.8899 118.7303 119.2759 121.9937 119.2078 118.8988 121.8934 110.9545 110.9414 103.7418 108.8787 111.1492 111.1292 110.7801 105.4761 110.7815 110.0524 109.6359 110.0489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 10 10 10 22 22 12 12 12 9 7 7 27 27 28 28 5 5 3 3 4 4 5 5 13 13 5 5 10 10 1 1 9 9 6 6 14 14 6 6 12 12 2 2 11 11 7 7 18 18 7 7 17 17 8 8 20 20 8 8 19 19 15 15 25 25 15 15 26 1 1 1 1 1 2 2 2 2 2 5 5 5 6 6 6 6 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 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 10 10 21 21 21 12 12 22 22 22 7 9 9 11 11 11 11 15 15 16 16 16 16 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 9 14 31 32 33 11 13 34 35 36 15 10 13 12 14 12 14 17 18 19 20 19 20 1 14 1 14 12 23 12 23 11 24 11 24 2 13 2 13 10 24 10 24 9 23 9 23 19 25 19 25 20 26 20 26 17 29 17 29 18 30 18 30 16 29 16 29 16 30 16 -0.0444 -179.989 60.3571 -60.8101 179.7885 -179.9692 0.0241 -61.0556 179.8928 60.8445 -179.937 -179.9164 0.1146 0.0374 -179.9732 179.9866 -0.0241 -179.8037 0.2094 0.0075 179.9909 -179.9891 -0.0057 0.1427 -179.9164 -179.887 0.054 179.9231 -0.0498 -0.0463 179.9808 179.9235 -0.0492 -0.0262 -179.9989 0.0032 -179.9906 -179.9867 0.0196 179.9997 -0.0285 -0.0111 179.9608 -179.9832 -0.0122 0.0097 179.9807 -179.9958 0.0051 -0.0081 179.9928 179.9839 -0.0072 -0.0024 -179.9935 179.9837 -0.0093 0.0007 -179.9923 -179.994 0.009 -0.011 179.9919 0.0089 -179.9983 -179.9921 0.0007 0.0117 -179.9913 -179.9974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1741999999998 AuxInfo=1/0/N:22,21,17,18,19,20,14,13,15,16,11,9,12,10,6,7,5,8,3,4,2,1/E:(3,4)(5,6)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:36OOO1O1N2NN2NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s3s4;s5;s1s9;s6;s2s11;s9s12;s10s11;s7;s8;s15;s15;s16s17;s16s18;s1;s2;s13;s14;s17;s18;s6;s6;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.515406 0.000000 8.900370 10.920433 0.000000 8.287834 11.397477 2.195113 0.000000 2.804667 4.790750 6.836284 6.835970 0.000000 4.802410 2.813791 12.348952 12.353592 5.601614 0.000000 3.268944 5.297464 6.312490 6.312189 1.253433 6.144258 0.000000 7.954065 10.518605 1.254795 1.254704 6.149658 11.697315 5.608104 0.000000 2.397280 3.649271 8.208952 8.208577 1.405356 4.196283 2.179534 7.533945 0.000000 1.362739 4.152702 9.126976 8.833069 2.427590 3.701844 3.045152 8.317600 1.392144 0.000000 3.654129 2.399123 10.950133 10.955477 4.189691 1.411948 4.766108 10.293413 2.784386 2.416067 0.000000 4.152418 1.363052 10.193247 10.454260 3.690487 2.438125 4.262964 9.666977 2.411324 2.789761 1.394874 0.000000 3.666148 2.377649 8.809077 9.106470 2.413132 3.711455 3.029935 8.295400 1.392260 2.416065 2.416058 1.394878 0.000000 2.378981 3.667320 10.469193 10.217002 3.699977 2.423473 4.273783 9.686036 2.411281 1.394891 1.394906 2.415973 2.789790 0.000000 4.232456 6.540021 4.941316 4.940982 2.173945 7.521578 1.398480 4.209625 3.440354 4.281157 6.130976 5.573234 4.262318 5.587649 0.000000 6.634099 9.153604 2.305962 2.305906 4.764136 10.285848 4.188210 1.419895 6.135806 6.933301 8.884564 8.273252 6.911647 8.291351 2.789730 0.000000 5.498024 6.867405 4.122219 4.721580 3.036288 8.295164 2.418818 3.714395 4.276564 5.353927 6.917730 6.118522 4.757334 6.593053 1.394740 2.416112 0.000000 4.318197 7.673955 4.721435 4.121411 3.036119 8.303553 2.419282 3.713958 4.276481 4.781439 6.927812 6.586143 5.338856 6.142982 1.394905 2.415928 2.415947 0.000000 6.578521 8.226117 2.728100 3.570003 4.266624 9.665494 3.693660 2.438005 5.585217 6.598143 8.278165 7.491912 6.118291 7.888632 2.415846 1.394959 1.394884 2.789641 0.000000 5.629942 8.910506 3.569569 2.727283 4.266543 9.672705 3.693976 2.437386 5.585181 6.142770 8.286605 7.878435 6.580631 7.516573 2.415968 1.394710 2.789699 1.394872 2.415854 0.000000 1.425937 6.292493 9.119611 8.375251 3.423240 5.515975 4.155125 8.145580 3.236145 2.378058 4.454220 4.965289 4.468760 3.215645 4.860484 6.926970 6.072797 4.748495 7.004132 5.893075 0.000000 6.291956 1.425964 11.507788 12.065323 5.503911 3.430784 6.217950 11.166428 4.448885 4.964961 3.237392 2.378184 3.213720 4.469716 7.364443 9.847145 7.594808 8.494324 8.890775 9.670484 6.809796 0.000000 4.549567 2.611695 8.329012 8.877767 2.642440 4.589195 3.141182 7.957017 2.155984 3.402161 3.400739 2.154063 1.087336 3.877125 4.160701 6.620965 4.329355 5.398315 5.657346 6.511831 5.286755 3.281800 0.000000 2.610279 4.553632 11.233964 10.810185 4.576447 2.653333 5.097799 10.377299 3.395228 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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|36 H 1S|2S 1.13214 0.85961 0.92927 0.88861 1.29286 1.09989 1.10000 0.41727 0.25038 0.30205 1.13215 0.85961 0.92929 0.89178 1.25735 1.12749 1.10589 0.37863 0.28833 0.31281 1.13267 0.85889 0.98481 0.92036 1.28421 0.99243 1.04557 0.39760 0.22826 0.36177 1.13267 0.85889 0.98484 0.92031 1.23654 1.03081 1.05489 0.37108 0.24946 0.36685 1.15995 0.82995 0.91011 0.85967 0.99694 0.77361 1.08541 0.08073 0.24869 0.13362 1.15901 0.83144 0.80762 0.76255 0.94773 0.98721 1.22160 0.21409 0.20762 0.56640 1.15994 0.82995 0.91009 0.85245 0.98712 0.78950 1.08627 0.04307 0.24671 0.14534 1.15952 0.83050 0.89812 0.58143 1.02803 0.96151 0.98298 0.17635 0.04929 0.30200 1.17418 0.81378 0.75955 0.33361 0.84738 0.94598 0.86458 -0.01587 -0.16829 0.22400 1.17431 0.81388 0.76721 0.29891 0.90868 0.82193 0.85424 0.02228 -0.03833 0.18293 1.17436 0.81395 0.76543 0.31905 0.83106 0.95466 0.80656 -0.05487 -0.19389 0.17783 1.17424 0.81397 0.76216 0.26400 0.90799 0.81281 0.88502 0.05468 -0.08401 0.19825 1.17429 0.81400 0.74761 0.55116 0.91958 0.93385 0.80024 0.13999 0.19144 0.25059 1.17423 0.81405 0.74217 0.54352 0.91397 0.92515 0.83359 0.20458 0.14824 0.27180 1.17433 0.81374 0.77781 0.33790 0.87208 0.95899 0.77838 -0.06970 -0.21227 0.19382 1.17427 0.81400 0.76964 0.29978 0.80228 0.96521 0.86354 -0.05549 -0.23277 0.20766 1.17432 0.81405 0.75140 0.54838 0.92575 0.93301 0.78347 0.10197 0.11631 0.22751 1.17433 0.81404 0.75189 0.55135 0.92009 0.93898 0.78245 0.06932 0.13563 0.22799 1.17436 0.81405 0.75734 0.53849 0.92682 0.95369 0.74772 0.10054 0.13125 0.20685 1.17436 0.81404 0.75727 0.53906 0.93432 0.94824 0.74574 0.11113 0.11902 0.20525 1.17431 0.81432 0.74869 0.67094 0.97510 0.92265 0.76293 0.19722 0.17530 0.09306 1.17431 0.81432 0.74819 0.67267 0.93757 0.95101 0.77226 0.18500 0.18743 0.09599 0.51311 0.23257 0.51427 0.23796 0.51470 0.23428 0.51338 0.22587 0.49381 0.18725 0.49731 0.19635 0.51006 0.19913 0.51002 0.19887 0.51767 0.25160 0.51886 0.26421 0.51716 0.24874 0.51845 0.25666 0.51704 0.24509 0.51916 0.26354 -8.9534 -0.7503 -2.0934 9.2254 -141.7475 -113.1233 -130.2125 -0.7402 11.3536 -0.5573 -13.3864 15.2378 -1.8514 -0.7402 11.3536 -0.5573 -586.1326 -8.1581 3.7378 -19.5288 -27.9829 16.9846 16.4929 -1.3971 -20.4293 20.9308 -12689.6557 -1642.5621 -348.8580 -102.4425 171.0617 9.8124 13.0717 -27.6405 1.9458 -2095.9734 -1973.5632 -346.0434 -109.4805 72.3197 2.1845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1741999999998 AuxInfo=1/0/N:22,21,17,18,19,20,14,13,15,16,11,9,12,10,6,7,5,8,3,4,2,1/E:(3,4)(5,6)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:36OOO1O1N2NN2NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s3s4;s5;s1s9;s6;s2s11;s9s12;s10s11;s7;s8;s15;s15;s16s17;s16s18;s1;s2;s13;s14;s17;s18;s6;s6;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.615601 0.000000 9.846740 11.208536 0.000000 9.006884 11.522846 2.284635 0.000000 2.986544 4.976095 7.293938 6.960658 0.000000 4.780200 2.650487 12.727193 12.602598 5.645412 0.000000 4.309392 5.094475 6.396304 6.439725 1.329003 6.332471 0.000000 8.801129 10.703374 1.295795 1.296108 6.432469 12.002357 5.703651 0.000000 2.545332 3.794177 8.610031 8.355758 1.396783 4.248670 2.300899 7.798742 0.000000 1.387533 4.244636 9.722380 9.202972 2.453815 3.743742 3.632408 8.802430 1.444972 0.000000 3.654404 2.383079 11.392646 11.227146 4.268299 1.378023 4.997545 10.642050 2.871811 2.465790 0.000000 4.223843 1.405961 10.452060 10.537176 3.748885 2.424188 4.119422 9.820754 2.464590 2.845300 1.449408 0.000000 3.802602 2.489664 9.079926 9.160545 2.488436 3.693230 2.735696 8.436867 1.441505 2.475415 2.460357 1.383972 0.000000 2.327994 3.682651 11.035795 10.600153 3.742754 2.453899 4.774873 10.159719 2.474068 1.415396 1.408961 2.457554 2.826473 0.000000 5.140587 6.492717 5.032947 5.030507 2.304707 7.724622 1.419778 4.288300 3.578394 4.758509 6.374333 5.538882 4.155342 6.022128 0.000000 7.470206 9.249366 2.376863 2.376880 4.985158 10.532798 4.231777 1.472331 6.339727 7.383486 9.174777 8.349803 6.965840 8.723148 2.815970 0.000000 6.516342 7.031073 4.178550 4.801460 3.586891 8.631838 2.404201 3.769944 4.705081 6.007712 7.335150 6.302596 4.948013 7.179071 1.426190 2.425045 0.000000 5.043883 7.563016 4.807476 4.177270 2.790895 8.436209 2.534744 3.773442 4.187671 5.054332 7.058853 6.458017 5.110867 6.436874 1.430660 2.431287 2.463409 0.000000 7.565207 8.432118 2.776452 3.654409 4.763583 10.006785 3.710583 2.490835 5.989269 7.216769 8.693964 7.696629 6.334161 8.455154 2.461244 1.415481 1.402911 2.844016 0.000000 6.331593 8.878991 3.656271 2.776903 4.189349 9.834499 3.791479 2.492537 5.585896 6.437350 8.457622 7.821308 6.458734 7.828423 2.456742 1.417814 2.833702 1.400895 2.473732 0.000000 1.471897 6.683769 8.828769 7.768774 2.829042 6.181653 4.088434 7.701194 3.097702 2.523687 4.971906 5.279396 4.528830 3.734325 4.522637 6.468054 5.948520 4.057309 6.795393 5.208700 0.000000 6.548952 1.465943 10.613162 11.207523 5.235327 4.115772 4.970361 10.264897 4.337806 5.163831 3.732987 2.447991 2.896480 4.901992 6.259689 8.859379 6.502568 7.504979 7.866885 8.713841 7.412918 0.000000 4.684943 2.818153 8.405012 8.727719 2.673768 4.600741 2.356567 7.886048 2.154775 3.442467 3.472449 2.179987 1.093605 3.918829 3.709179 6.435144 4.227021 4.886683 5.629918 6.138754 5.183648 2.635337 0.000000 2.469015 4.563027 11.872219 11.280413 4.604247 2.735309 5.735516 10.933866 3.451379 2.152900 2.181557 3.461585 3.920275 1.094000 6.908438 9.526510 8.131406 7.169721 9.363823 8.534932 3.938357 5.873249 5.012209 0.000000 6.871319 6.476711 4.858096 5.783946 3.885066 8.344146 2.565655 4.666984 4.752851 6.155032 7.122751 5.942224 4.667340 7.179557 2.166867 3.429447 1.094350 3.443878 2.180154 3.927604 6.517968 5.766174 3.774224 8.198896 0.000000 4.169642 7.468704 5.783989 4.848219 2.497646 7.997487 2.788782 4.663961 3.821468 4.411145 6.626739 6.241549 4.979060 5.824811 2.178240 3.431426 3.447220 1.092798 3.936602 2.174535 3.045732 7.623005 4.993131 6.442748 4.333810 0.000000 5.675498 2.228709 13.028013 13.070832 6.172258 1.018233 6.683779 12.387410 4.793387 4.534299 2.069037 2.576189 3.955023 3.356041 8.100564 10.915409 8.873542 8.944826 10.270096 10.328764 7.031193 3.616611 4.692690 3.744048 8.464675 8.608369 0.000000 4.909360 3.663651 13.465488 13.207763 6.260176 1.016013 7.077812 12.680339 4.881661 4.106592 2.095486 3.362866 4.543256 2.701040 8.436710 11.219749 9.428534 9.030549 10.781916 10.430948 6.369152 5.127598 5.512701 2.558016 9.210483 8.493073 1.761140 0.000000 8.599992 9.017418 2.430125 3.975945 5.736604 10.776931 4.591638 2.688601 6.892226 8.177406 9.500685 8.411285 7.083945 9.366293 3.463172 2.170474 2.187976 3.936416 1.092884 3.452984 7.873907 8.300527 6.274760 10.310682 2.547689 5.029136 10.963526 11.596018 0.000000 6.633835 9.745668 3.971228 2.423606 4.894409 10.501811 4.710516 2.683955 6.276649 6.950679 9.125578 8.616325 7.283961 8.363918 3.460787 2.168879 3.926471 2.185532 3.450361 1.093390 5.356436 9.674748 7.066486 8.968533 5.020601 2.539625 11.065952 11.025828 4.333173 0.000000 2.131477 6.760203 8.234612 7.212484 2.589871 6.513831 3.721352 7.120295 3.107061 2.860510 5.256189 5.386732 4.504350 4.140188 4.029840 5.893493 5.427660 3.532683 6.229464 4.659771 1.102660 7.364970 5.030083 4.474042 6.034050 2.570854 7.303456 6.785498 7.301131 4.838900 0.000000 2.131304 6.765843 8.239657 7.211998 2.596640 6.516010 3.729859 7.123138 3.113154 2.863156 5.259166 5.392027 4.511054 4.141561 4.036621 5.897400 5.436894 3.533260 6.237222 4.659694 1.102645 7.371787 5.037870 4.473369 6.045492 2.564798 7.306348 6.786240 7.310118 4.834827 1.794016 0.000000 2.037090 7.589085 9.515902 8.241866 3.927283 6.789248 5.169988 8.328578 4.141287 3.349885 5.691450 6.184940 5.551120 4.349221 5.501323 7.198037 6.924030 4.857445 7.670496 5.860254 1.101392 8.409486 6.258237 4.288276 7.553968 3.783240 7.704306 6.828024 8.760142 5.821674 1.818040 1.817811 0.000000 6.562248 2.126950 10.050095 10.697144 4.993953 4.636308 4.604486 9.732887 4.252165 5.211121 4.097269 2.759066 2.877895 5.126616 5.824940 8.348525 5.989794 7.099804 7.329267 8.261628 7.308095 1.106385 2.422228 6.134863 5.232359 7.285815 4.238755 5.636308 7.734731 9.240287 7.096513 7.328835 8.331177 0.000000 7.527787 2.053807 11.522184 12.218286 6.333811 4.511452 6.050381 11.239082 5.404804 6.140561 4.436214 3.330461 3.967800 5.721801 7.313058 9.856518 7.469186 8.582965 8.806491 9.769732 8.457896 1.099519 3.729230 6.616769 6.664277 8.720270 3.796352 5.479777 9.165291 10.745238 8.427448 8.433708 9.432696 1.807553 0.000000 6.560452 2.126974 10.046323 10.690920 4.990260 4.635876 4.601167 9.727895 4.249295 5.208884 4.096038 2.757578 2.875325 5.124939 5.820760 8.343743 5.987585 7.093651 7.326441 8.255372 7.306145 1.106394 2.419177 6.133519 5.232608 7.278634 4.238688 5.635801 7.733131 9.233071 7.318938 7.101343 8.330401 1.808561 1.807523 0.000000 0.6168423 0.1056889 0.0903348 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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10345 LenP2D= 32820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.33D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1059.84098393285 -1059.91243513854 -0.071451205690 -1058.12413609118 1.788299047362 -1060.05974417523 -1.935608084056 -1058.86944383921 1.190300336023 -1060.21136022443 -1.341916385226 -1060.24556064129 -0.034200416857 -1060.25367098674 -0.008110345454 -1060.25531859854 -0.001647611798 -1060.25547795695 -0.000159358410 -1060.25562016259 -0.000142205634 -1060.25564449182 -0.000024329233 -1060.25565214466 -0.000007652835 -1060.25565614271 -0.000003998056 -1060.25545674210 0.000199400612 -1060.25545679386 -0.000000051762 -1060.25545724102 -0.000000447163 -1060.25545739499 -0.000000153967 -1060.25545742524 -0.000000030251 -1060.25545744396 -0.000000018715 -1060.25545744470 -0.000000000739 -1060.25545744483 -0.000000000136 -1060.25545744483 0.000000000006 -1060.25545744484 -0.000000000012 -1060.25545744 24 1.057199423151e+03 -5.825297890292e+03 2.033915774835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604732. IVT= 206606 IEndB= 206606 NGot= 4160749568 MDV= 3683863837 LenX= 3683863837 LenY= 3683801892 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.52252750e+00 -2.95181965e-01 -8.23589737e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022073786 -0.022131114 0.026598460 -0.017737021 0.025489681 0.029361909 0.016070051 0.049749226 -0.006572911 0.021845576 -0.047964992 0.000144868 -0.014696884 -0.005376906 -0.036397201 0.012996220 0.004236694 -0.005086308 0.017319288 0.003296594 0.033473738 0.000872731 0.000181361 -0.000051012 -0.018446393 0.007732085 -0.005683373 -0.020490845 0.004901978 -0.003240254 -0.042670692 -0.012768363 0.009371470 0.024302419 -0.004464903 -0.008310464 -0.000066171 0.003966766 -0.000921029 0.002337718 -0.007300416 -0.000277096 0.022182841 0.001940439 0.006161489 -0.021693535 -0.000905240 0.003876395 0.002704050 0.011327062 0.000818362 0.003641938 -0.011460743 0.002189669 -0.004107486 0.017341589 -0.000111985 -0.002210379 -0.017347015 0.002256928 0.003075476 -0.007831695 -0.014065447 -0.006450075 0.007058282 -0.014238783 0.001349361 0.004900549 -0.000078153 -0.000532000 -0.005082858 0.001341704 -0.003811425 0.003467552 0.000465532 -0.003946858 -0.003493544 0.001019738 -0.001783770 0.003213053 0.002911691 -0.002048495 -0.001707375 0.000920522 0.006756154 0.001074327 -0.001677663 0.006789557 -0.000474821 -0.001517651 0.003073450 0.004731132 -0.008045684 -0.007709969 -0.001986422 -0.005892337 0.002793639 -0.003883655 0.003268134 0.004966003 0.000956166 -0.008231214 -0.001895499 0.004571660 0.003256604 -0.004852760 -0.005956133 -0.007038645 0.049749226 0.013330992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1060.33234783288 -1060.33237168119 -0.000023848314 -1060.33237181257 -0.000000131377 -1060.33237178022 0.000000032347 -1060.33237184550 -0.000000065278 -1060.33237184922 -0.000000003719 -1060.33237184955 -0.000000000335 -1060.33237184959 -0.000000000036 -1060.33237184961 -0.000000000023 -1060.33237185 9 1.055524683731e+03 -5.764076418602e+03 2.004654581020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604732. IVT= 206606 IEndB= 206606 NGot= 4160749568 MDV= 3683863837 LenX= 3683863837 LenY= 3683801892 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817543 -18.810378 -18.782309 -18.782298 -14.193412 -14.042088 -14.039359 -14.029854 -9.991877 -9.984324 -9.983103 -9.968120 -9.963366 -9.952874 -9.951819 -9.950175 -9.928787 -9.928124 -9.921926 -9.921289 -9.919425 -9.918363 -1.089752 -0.992329 -0.984670 -0.937279 -0.934144 -0.872583 -0.810527 -0.788753 -0.751016 -0.712697 -0.706333 -0.697578 -0.668311 -0.661575 -0.630664 -0.600204 -0.574338 -0.569992 -0.544527 -0.522916 -0.511122 -0.506416 -0.486273 -0.478930 -0.462358 -0.453475 -0.451348 -0.438589 -0.432660 -0.424405 -0.419680 -0.414318 -0.410175 -0.405149 -0.393639 -0.392759 -0.384135 -0.380322 -0.370292 -0.369843 -0.351630 -0.338276 -0.331316 -0.320323 -0.319268 -0.306302 -0.300709 -0.288682 -0.269738 -0.253643 -0.244588 -0.241091 -0.236178 -0.221478 -0.209812 -0.186462 -0.185128 -0.132202 -0.102161 -0.053384 -0.040321 -0.023287 -0.001257 0.014984 0.028418 0.056170 0.065831 0.075676 0.081779 0.092909 0.102962 0.105533 0.108973 0.115209 0.135334 0.139800 0.147250 0.152641 0.153215 0.154656 0.158466 0.164729 0.169355 0.171496 0.180219 0.183063 0.191400 0.196692 0.203562 0.214393 0.215692 0.218500 0.223771 0.241814 0.256406 0.263538 0.263989 0.268610 0.270437 0.274898 0.279643 0.290326 0.299036 0.312357 0.317986 0.319036 0.322694 0.329145 0.332239 0.334987 0.349251 0.349534 0.355177 0.359325 0.371957 0.376221 0.380664 0.390106 0.391379 0.394084 0.395842 0.396352 0.404409 0.412676 0.416907 0.418251 0.425281 0.435304 0.444395 0.448706 0.455733 0.477830 0.484776 0.494756 0.496198 0.503929 0.514124 0.535367 0.549821 0.556652 0.567785 0.597408 0.599043 0.605044 0.609105 0.623436 0.634308 0.639560 0.652012 0.659838 0.666167 0.667135 0.692221 0.693923 0.704711 0.747167 0.747415 0.752140 0.782051 0.782303 0.801092 0.803821 0.815689 0.834101 0.856994 0.864189 0.894037 0.909649 0.918058 0.928042 0.938986 0.954481 0.973999 1.001535 1.006906 1.018052 1.030030 1.038113 1.039241 1.053807 1.072824 1.078323 1.090038 1.103874 1.109035 1.113541 1.150683 1.170175 1.205679 1.235836 1.264734 1.286395 1.313203 1.362475 1.372191 1.396266 1.456304 1.462364 1.526960 1.551805 1.584357 1.743769 1.756227 1.817786 22.235901 22.256557 22.497181 22.511045 22.534292 22.549373 22.559649 22.591630 22.610605 22.652300 22.692478 22.699068 22.761160 22.764753 31.360862 31.462366 31.506023 31.602901 41.464314 41.525349 41.555529 41.570444 29.116637 29.116238 29.116286 29.117826 22.046917 22.045176 22.046306 22.045585 15.956695 15.956171 15.955049 15.958326 15.954730 15.957937 15.955077 15.953913 15.954297 15.954506 15.954368 15.954382 15.952965 15.953418 2.487333 2.519983 2.551121 2.072816 2.815054 1.917244 1.615669 1.691043 1.825662 1.763921 1.862100 1.638364 1.671418 1.797755 1.851228 1.836139 1.664416 1.495174 1.796213 1.607750 1.361228 1.517110 1.832459 2.025384 1.899511 1.560841 1.691711 1.907955 1.182495 1.524228 1.217480 1.680512 1.558867 1.504387 1.244532 1.385755 1.167760 1.446805 1.163038 1.699706 1.550899 1.190869 1.890759 1.446315 1.607059 2.013637 1.591929 2.145909 1.619899 2.030449 1.576860 2.377262 1.630418 2.581330 1.678099 1.763640 1.992037 2.159140 2.221717 1.411039 1.645838 1.891390 1.954486 1.829203 2.000371 1.440367 1.774188 1.737801 1.934457 1.858315 1.351536 2.012994 1.524754 1.984882 1.484854 1.630936 1.533263 1.982191 1.147770 1.599159 1.718964 1.803890 1.758147 1.236826 1.999982 2.291481 1.797957 1.653301 1.668608 1.146245 2.040946 1.995498 1.147960 2.022065 1.361799 2.301103 1.293925 1.715142 1.299518 1.668172 1.842870 1.611778 2.198931 1.584799 1.805736 1.450569 1.378008 1.687007 1.717815 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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 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|36 H 1S|2S 1.13229 0.85941 0.94271 0.89550 1.07469 1.07516 1.28773 0.24581 0.27955 0.46876 1.13229 0.85942 0.93921 0.90510 1.16282 0.95852 1.31608 0.38162 0.15758 0.48743 1.13276 0.85884 0.98970 0.93067 1.26861 0.97095 1.04754 0.40376 0.24320 0.37874 1.13276 0.85884 0.98971 0.93039 1.26078 0.97836 1.04802 0.39965 0.24711 0.37922 1.15988 0.83003 0.89449 0.83651 0.97812 1.07838 0.80627 0.10938 0.09403 0.29379 1.15903 0.83138 0.81568 0.75749 0.95667 1.00606 1.19167 0.18453 0.22770 0.53386 1.15990 0.83003 0.89442 0.85889 0.95124 1.04870 0.85490 0.10749 0.14819 0.29819 1.15966 0.83047 0.89339 0.64897 1.00489 0.93974 0.96452 0.17544 0.04758 0.31708 1.17429 0.81397 0.75682 0.36924 0.84928 0.90344 0.85275 0.01848 0.03092 0.24258 1.17448 0.81388 0.77700 0.33821 0.93254 0.79382 0.78942 -0.09535 0.00511 0.19230 1.17441 0.81398 0.77013 0.32695 0.83983 0.94905 0.77757 -0.05360 -0.18030 0.18547 1.17437 0.81393 0.76683 0.31405 0.91718 0.78588 0.85393 0.04760 -0.09746 0.21741 1.17426 0.81405 0.74320 0.56316 0.91654 0.94187 0.79344 0.00890 0.16386 0.26476 1.17422 0.81415 0.73804 0.55326 0.89977 0.91755 0.84993 0.22441 0.10603 0.27161 1.17445 0.81399 0.77610 0.35478 0.85949 0.93705 0.76558 0.02219 -0.10231 0.21278 1.17439 0.81402 0.76861 0.36055 0.77251 0.95557 0.84703 -0.06954 -0.22845 0.22641 1.17439 0.81405 0.75441 0.56009 0.92472 0.93472 0.75129 0.04611 0.13551 0.23720 1.17436 0.81406 0.75240 0.54502 0.92116 0.93865 0.75827 -0.00047 0.13016 0.23759 1.17438 0.81407 0.75559 0.55491 0.93288 0.94010 0.74192 0.09598 0.11476 0.22028 1.17439 0.81403 0.75472 0.56470 0.93524 0.93769 0.74014 0.09153 0.11056 0.22136 1.17438 0.81421 0.75384 0.68124 0.69542 0.95012 0.97772 0.06137 0.18897 0.20398 1.17435 0.81431 0.74912 0.69028 0.92175 0.73834 0.97265 0.18325 0.09227 0.19010 0.50497 0.19816 0.50914 0.23418 0.51156 0.23592 0.51219 0.22580 0.48388 0.16495 0.49299 0.18864 0.50720 0.20843 0.50709 0.21138 0.51051 0.25204 0.51060 0.25241 0.51359 0.26355 0.51077 0.25641 0.51278 0.24455 0.51077 0.25644 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.261616 -0.300067 -0.224766 -0.224836 -0.080870 -0.664088 -0.151950 0.018263 -0.011780 0.278597 0.396503 0.206285 -0.384039 -0.548986 0.185892 0.378909 -0.332482 -0.271188 -0.344860 -0.344356 -0.501254 -0.526412 0.296865 0.256672 0.252522 0.262019 0.351179 0.318371 0.284371 0.281527 0.237458 0.236991 0.222859 0.232818 0.242664 0.232786 0.00000 -4.55961189e+00 1.40498970e-01 8.94718759e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.5894 0.3571 0.2274 11.5971 -143.5852 -109.1451 -131.0270 -8.4261 2.8064 -0.4620 -15.6661 18.7740 -3.1080 -8.4261 2.8064 -0.4620 -608.7177 45.5905 72.8123 -15.3972 -18.3250 42.5777 44.7047 9.7988 20.9070 3.8084 -12418.9531 -1975.7368 -178.4434 -239.9828 258.5526 -413.9832 19.0473 101.7776 28.0253 -2184.5457 -2033.5567 -413.9999 8.6572 45.6965 -90.7748 0 -1060.3323718 9.624E-9 1.616E-5 -11.6473434,13.9580313,-2.3106879,-6.2646326,2.086473,-0.3434722 C01 [X(C14H14N4O4)] -4.5596119 0.140499 0.0894719 @ 0.000020964 0.000021927 -0.000036135 -0.000013039 0.000003110 -0.000010348 -0.000009739 -0.000021589 0.000000129 -0.000010403 0.000017039 0.000001123 0.000037429 0.000044190 0.000004223 -0.000013444 0.000002997 -0.000011308 0.000013865 -0.000057170 0.000002850 -0.000000588 0.000000214 -0.000007820 -0.000059575 0.000006781 -0.000010186 0.000050753 -0.000019692 0.000030431 0.000009103 -0.000010073 0.000001093 0.000012174 -0.000020918 0.000017544 0.000010407 0.000003849 -0.000016357 -0.000027372 0.000017660 0.000008353 -0.000018966 0.000027994 0.000006360 0.000026094 0.000004156 0.000000123 0.000000095 -0.000012223 -0.000002541 -0.000004129 0.000006679 -0.000004802 -0.000002478 -0.000002341 -0.000002148 -0.000006297 -0.000006700 0.000000358 -0.000049694 -0.000015578 0.000032887 0.000017435 0.000013898 -0.000009815 -0.000002398 -0.000003868 -0.000002869 0.000003851 -0.000000553 0.000005060 0.000001894 0.000000851 -0.000000567 0.000004476 -0.000003505 0.000003582 0.000003930 0.000001295 0.000004897 0.000003671 0.000001274 0.000004702 0.000000034 -0.000001080 -0.000000201 -0.000001382 -0.000000006 -0.000002351 0.000001684 -0.000003614 -0.000015067 0.000003133 0.000004361 -0.000003908 0.000007038 0.000005038 -0.000001554 -0.000001420 -0.000001398 0.000002294 0.000000088 -0.000001480 0.000007957 -0.000007192 -0.000001523 0.000004011 288.1741999999998 AuxInfo=1/0/N:22,21,17,18,19,20,14,13,15,16,11,9,12,10,6,7,5,8,3,4,2,1/E:(3,4)(5,6)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:36OOO1O1N2NN2NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s3s4;s5;s1s9;s6;s2s11;s9s12;s10s11;s7;s8;s15;s15;s16s17;s16s18;s1;s2;s13;s14;s17;s18;s6;s6;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000080685 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H14N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1741999999998 0 1 AuxInfo=1/0/N:22,21,17,18,19,20,14,13,15,16,11,9,12,10,6,7,5,8,3,4,2,1/E:(3,4)(5,6)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:36OOO1O1N2NN2NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s3s4;s5;s1s9;s6;s2s11;s9s12;s10s11;s7;s8;s15;s15;s16s17;s16s18;s1;s2;s13;s14;s17;s18;s6;s6;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30646.inp" -scrdir="/scratch/" chk=000080685-Freq.chk nprocshared=8 mem=31GB #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 000080685 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000103 0.000029 0.025848 0.006438 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.018605e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1643.5647885999 248 584 248 79 79 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1741999999998 AuxInfo=1/0/N:22,21,17,18,19,20,14,13,15,16,11,9,12,10,6,7,5,8,3,4,2,1/E:(3,4)(5,6)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:36OOO1O1N2NN2NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s3s4;s5;s1s9;s6;s2s11;s9s12;s10s11;s7;s8;s15;s15;s16s17;s16s18;s1;s2;s13;s14;s17;s18;s6;s6;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.615600 0.000000 9.846740 11.208535 0.000000 9.006885 11.522846 2.284635 0.000000 2.986543 4.976095 7.293938 6.960658 0.000000 4.780200 2.650487 12.727193 12.602599 5.645413 0.000000 4.309392 5.094475 6.396303 6.439725 1.329003 6.332471 0.000000 8.801128 10.703373 1.295795 1.296107 6.432469 12.002357 5.703651 0.000000 2.545332 3.794176 8.610031 8.355758 1.396783 4.248671 2.300899 7.798741 0.000000 1.387533 4.244635 9.722380 9.202972 2.453816 3.743742 3.632407 8.802430 1.444972 0.000000 3.654403 2.383079 11.392646 11.227146 4.268299 1.378023 4.997545 10.642049 2.871811 2.465789 0.000000 4.223842 1.405960 10.452060 10.537177 3.748885 2.424188 4.119422 9.820754 2.464590 2.845300 1.449408 0.000000 3.802602 2.489663 9.079926 9.160546 2.488437 3.693230 2.735696 8.436867 1.441505 2.475415 2.460357 1.383972 0.000000 2.327994 3.682650 11.035795 10.600153 3.742754 2.453900 4.774873 10.159719 2.474068 1.415396 1.408960 2.457554 2.826473 0.000000 5.140587 6.492716 5.032947 5.030507 2.304707 7.724623 1.419778 4.288300 3.578394 4.758510 6.374333 5.538882 4.155342 6.022128 0.000000 7.470206 9.249365 2.376863 2.376880 4.985158 10.532799 4.231777 1.472331 6.339726 7.383486 9.174776 8.349803 6.965841 8.723148 2.815970 0.000000 6.516342 7.031072 4.178550 4.801460 3.586891 8.631839 2.404201 3.769944 4.705081 6.007713 7.335149 6.302596 4.948013 7.179072 1.426190 2.425044 0.000000 5.043883 7.563015 4.807476 4.177270 2.790895 8.436209 2.534743 3.773442 4.187671 5.054332 7.058853 6.458017 5.110867 6.436874 1.430660 2.431287 2.463409 0.000000 7.565207 8.432117 2.776452 3.654409 4.763583 10.006786 3.710583 2.490835 5.989269 7.216770 8.693964 7.696629 6.334162 8.455154 2.461244 1.415481 1.402911 2.844016 0.000000 6.331593 8.878991 3.656271 2.776903 4.189349 9.834499 3.791479 2.492537 5.585896 6.437350 8.457621 7.821308 6.458735 7.828423 2.456742 1.417815 2.833702 1.400895 2.473733 0.000000 1.471897 6.683768 8.828769 7.768774 2.829042 6.181653 4.088434 7.701194 3.097703 2.523688 4.971906 5.279396 4.528831 3.734325 4.522637 6.468054 5.948520 4.057309 6.795394 5.208701 0.000000 6.548952 1.465943 10.613162 11.207523 5.235327 4.115772 4.970361 10.264897 4.337806 5.163831 3.732988 2.447991 2.896480 4.901992 6.259689 8.859379 6.502568 7.504980 7.866885 8.713841 7.412919 0.000000 4.684943 2.818153 8.405011 8.727718 2.673768 4.600741 2.356567 7.886048 2.154774 3.442467 3.472450 2.179988 1.093605 3.918829 3.709178 6.435143 4.227021 4.886683 5.629917 6.138754 5.183648 2.635338 0.000000 2.469015 4.563026 11.872219 11.280413 4.604247 2.735309 5.735516 10.933865 3.451379 2.152899 2.181557 3.461585 3.920275 1.094000 6.908438 9.526509 8.131406 7.169720 9.363823 8.534932 3.938357 5.873250 5.012209 0.000000 6.871319 6.476710 4.858096 5.783946 3.885066 8.344146 2.565655 4.666984 4.752851 6.155032 7.122750 5.942224 4.667340 7.179557 2.166867 3.429446 1.094350 3.443878 2.180154 3.927605 6.517968 5.766174 3.774224 8.198895 0.000000 4.169641 7.468703 5.783989 4.848219 2.497646 7.997487 2.788782 4.663961 3.821468 4.411145 6.626738 6.241549 4.979060 5.824811 2.178241 3.431427 3.447220 1.092798 3.936603 2.174536 3.045732 7.623005 4.993131 6.442747 4.333810 0.000000 5.675498 2.228710 13.028013 13.070832 6.172258 1.018233 6.683779 12.387410 4.793388 4.534299 2.069037 2.576189 3.955023 3.356041 8.100564 10.915410 8.873543 8.944826 10.270097 10.328765 7.031193 3.616612 4.692691 3.744049 8.464675 8.608369 0.000000 4.909360 3.663650 13.465488 13.207764 6.260177 1.016013 7.077812 12.680339 4.881662 4.106592 2.095486 3.362866 4.543256 2.701040 8.436710 11.219749 9.428534 9.030549 10.781916 10.430948 6.369153 5.127598 5.512702 2.558017 9.210483 8.493073 1.761139 0.000000 8.599992 9.017417 2.430125 3.975946 5.736604 10.776931 4.591638 2.688601 6.892226 8.177406 9.500685 8.411285 7.083945 9.366292 3.463172 2.170474 2.187975 3.936416 1.092884 3.452985 7.873907 8.300526 6.274760 10.310681 2.547689 5.029137 10.963526 11.596018 0.000000 6.633835 9.745667 3.971227 2.423606 4.894408 10.501811 4.710515 2.683955 6.276648 6.950679 9.125578 8.616325 7.283961 8.363918 3.460787 2.168879 3.926471 2.185532 3.450361 1.093389 5.356436 9.674748 7.066486 8.968533 5.020601 2.539625 11.065953 11.025828 4.333174 0.000000 2.131476 6.760202 8.234612 7.212484 2.589870 6.513830 3.721351 7.120295 3.107061 2.860510 5.256188 5.386732 4.504350 4.140187 4.029840 5.893493 5.427660 3.532683 6.229464 4.659771 1.102660 7.364969 5.030082 4.474041 6.034049 2.570853 7.303455 6.785497 7.301131 4.838900 0.000000 2.131304 6.765842 8.239657 7.211998 2.596640 6.516010 3.729859 7.123138 3.113154 2.863156 5.259166 5.392027 4.511054 4.141561 4.036621 5.897400 5.436895 3.533260 6.237222 4.659694 1.102645 7.371787 5.037871 4.473369 6.045492 2.564798 7.306348 6.786240 7.310118 4.834827 1.794016 0.000000 2.037090 7.589085 9.515902 8.241867 3.927283 6.789249 5.169988 8.328578 4.141287 3.349885 5.691449 6.184940 5.551121 4.349221 5.501323 7.198038 6.924031 4.857445 7.670497 5.860254 1.101392 8.409487 6.258238 4.288276 7.553969 3.783240 7.704306 6.828024 8.760142 5.821674 1.818041 1.817811 0.000000 6.562248 2.126950 10.050094 10.697144 4.993954 4.636308 4.604486 9.732886 4.252165 5.211121 4.097269 2.759067 2.877895 5.126616 5.824940 8.348524 5.989794 7.099805 7.329267 8.261628 7.308095 1.106384 2.422228 6.134863 5.232358 7.285815 4.238756 5.636308 7.734730 9.240287 7.096512 7.328835 8.331178 0.000000 7.527787 2.053807 11.522184 12.218286 6.333812 4.511452 6.050382 11.239082 5.404804 6.140561 4.436215 3.330461 3.967800 5.721802 7.313059 9.856518 7.469187 8.582966 8.806491 9.769732 8.457896 1.099519 3.729230 6.616769 6.664278 8.720270 3.796353 5.479777 9.165291 10.745239 8.427448 8.433709 9.432696 1.807553 0.000000 6.560451 2.126974 10.046322 10.690920 4.990260 4.635875 4.601167 9.727895 4.249294 5.208883 4.096038 2.757578 2.875324 5.124939 5.820760 8.343743 5.987585 7.093651 7.326441 8.255372 7.306145 1.106394 2.419177 6.133519 5.232608 7.278634 4.238688 5.635801 7.733131 9.233071 7.318938 7.101343 8.330402 1.808560 1.807523 0.000000 C14H14N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1741999999998 AuxInfo=1/0/N:22,21,17,18,19,20,14,13,15,16,11,9,12,10,6,7,5,8,3,4,2,1/E:(3,4)(5,6)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:36OOO1O1N2NN2NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s3s4;s5;s1s9;s6;s2s11;s9s12;s10s11;s7;s8;s15;s15;s16s17;s16s18;s1;s2;s13;s14;s17;s18;s6;s6;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6168423 0.1056889 0.0903348 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= 12880 NPrTT= 66934 LenC2= 10345 LenP2D= 32820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.33D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1059.93045321965 -1060.07010880918 -0.139655589530 -1060.26909536865 -0.198986559467 -1060.25005484712 0.019040521528 -1060.29364077645 -0.043585929328 -1060.32849129046 -0.034850514015 -1060.32889154377 -0.000400253310 -1060.33189463033 -0.003003086560 -1060.33226529333 -0.000370662999 -1060.33231989278 -0.000054599443 -1060.33232205540 -0.000002162622 -1060.33238748510 -0.000065429699 -1060.33238744384 0.000000041258 -1060.33238759229 -0.000000148447 -1060.33238776021 -0.000000167921 -1060.33238785448 -0.000000094270 -1060.33238786635 -0.000000011872 -1060.33238786909 -0.000000002738 -1060.33238786934 -0.000000000256 -1060.33238786937 -0.000000000030 -1060.33238786937 0.000000000001 -1060.33238787 21 1.055524659331e+03 -5.764076500356e+03 2.004654664556e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484605140. IVT= 207014 IEndB= 207014 NGot= 4160749568 MDV= 3683863429 LenX= 3683863429 LenY= 3683801484 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408939. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 6.57D+03 7.68D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.03D+03 8.92D+00. 108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 5.00D+00 3.09D-01. 108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 4.18D-03 8.73D-03. 93 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.15D-06 1.24D-04. 24 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.11D-10 3.29D-06. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 4.66D-14 2.47D-08. 1 vectors produced by pass 7 Test12= 1.34D-14 1.00D-09 XBig12= 1.07D-16 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 552 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 625.092 15.354 226.274 -0.060 -0.223 83.804 1738.718 105.136 529.907 -0.351 -1.016 128.049 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2111.200S 2017-06-11T21:20:09.000+02:00 -18.81754 -18.81038 -18.78231 -18.78229 -14.19341 -14.04209 -14.03936 -14.02985 -9.99188 -9.98432 -9.98310 -9.96812 -9.96337 -9.95288 -9.95182 -9.95017 -9.92879 -9.92812 -9.92193 -9.92129 -9.91942 -9.91836 -1.08975 -0.99233 -0.98467 -0.93728 -0.93414 -0.87258 -0.81053 -0.78876 -0.75102 -0.71270 -0.70633 -0.69758 -0.66831 -0.66157 -0.63066 -0.60020 -0.57434 -0.56999 -0.54453 -0.52292 -0.51112 -0.50642 -0.48627 -0.47893 -0.46236 -0.45347 -0.45135 -0.43859 -0.43266 -0.42441 -0.41968 -0.41432 -0.41017 -0.40515 -0.39364 -0.39276 -0.38413 -0.38032 -0.37029 -0.36984 -0.35163 -0.33828 -0.33131 -0.32032 -0.31927 -0.30630 -0.30071 -0.28868 -0.26974 -0.25364 -0.24459 -0.24109 -0.23618 -0.22148 -0.20981 -0.18646 -0.18513 -0.13220 -0.10216 -0.05338 -0.04032 -0.02329 -0.00126 0.01498 0.02841 0.05617 0.06583 0.07568 0.08178 0.09291 0.10296 0.10553 0.10897 0.11521 0.13534 0.13980 0.14725 0.15264 0.15321 0.15466 0.15847 0.16473 0.16935 0.17150 0.18022 0.18306 0.19140 0.19670 0.20356 0.21439 0.21570 0.21850 0.22377 0.24182 0.25641 0.26354 0.26400 0.26861 0.27045 0.27490 0.27964 0.29033 0.29903 0.31236 0.31798 0.31903 0.32271 0.32914 0.33224 0.33500 0.34926 0.34954 0.35518 0.35933 0.37196 0.37623 0.38068 0.39012 0.39141 0.39408 0.39584 0.39637 0.40442 0.41268 0.41691 0.41825 0.42527 0.43531 0.44440 0.44871 0.45573 0.47783 0.48476 0.49477 0.49619 0.50394 0.51412 0.53537 0.54982 0.55665 0.56778 0.59741 0.59904 0.60504 0.60911 0.62344 0.63431 0.63956 0.65201 0.65984 0.66616 0.66714 0.69222 0.69393 0.70472 0.74717 0.74742 0.75214 0.78204 0.78230 0.80109 0.80382 0.81571 0.83410 0.85700 0.86419 0.89403 0.90965 0.91806 0.92804 0.93899 0.95448 0.97399 1.00154 1.00690 1.01805 1.03003 1.03811 1.03925 1.05381 1.07283 1.07832 1.09005 1.10387 1.10902 1.11355 1.15069 1.17018 1.20567 1.23583 1.26473 1.28640 1.31320 1.36248 1.37219 1.39628 1.45630 1.46236 1.52696 1.55180 1.58436 1.74377 1.75623 1.81779 22.23590 22.25656 22.49718 22.51104 22.53429 22.54937 22.55965 22.59163 22.61060 22.65230 22.69248 22.69907 22.76116 22.76475 31.36086 31.46237 31.50603 31.60290 41.46432 41.52535 41.55553 41.57045 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.261623 -0.300058 -0.224768 -0.224842 -0.080915 -0.664079 -0.151960 0.018264 -0.011537 0.278498 0.396577 0.206275 -0.384151 -0.549062 0.185923 0.378930 -0.332390 -0.271326 -0.344940 -0.344270 -0.501234 -0.526406 0.296859 0.256682 0.252505 0.262031 0.351179 0.318371 0.284377 0.281522 0.237457 0.236993 0.222860 0.232817 0.242658 0.232784 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 O O O O N N N N C C C C C C C C C C C C C C -0.261623 -0.300058 -0.224768 -0.224842 -0.080915 0.005470 -0.151960 0.018264 -0.011537 0.278498 0.396577 0.206275 -0.087292 -0.292380 0.185923 0.378930 -0.079885 -0.009295 -0.060563 -0.062748 0.196076 0.181852 0.00000 4.54946469e+00 -3.45435432e-01 -2.79256674e-04 6.25091564e+02 1.53538126e+01 2.26273686e+02 -5.97660490e-02 -2.23284242e-01 8.38043381e+01 -6.3064 -2.9210 -0.0006 -0.0004 0.0004 3.6129 18.9939 31.5708 44.9117 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9259 31.5648 44.9105 49.7760 72.6411 88.7240 101.9631 128.1415 143.9948 175.4875 182.4300 205.4235 209.5324 228.0113 247.1579 249.8846 280.7519 285.5060 331.2667 336.3782 352.2922 408.3302 413.4323 416.9987 459.9606 480.8639 484.3571 488.0331 520.7446 522.9613 549.7335 559.3645 600.8800 622.8831 659.5855 664.2398 688.4572 691.2111 730.9723 742.0580 749.5642 777.9000 835.3933 841.4397 859.2952 872.7515 897.0244 897.6246 949.2166 990.0946 991.3618 997.1000 998.6026 1055.3124 1092.9173 1099.5602 1114.5803 1118.0760 1128.9409 1144.4886 1145.5399 1164.4433 1186.8080 1195.6610 1214.3993 1243.2847 1249.3746 1280.8686 1300.2090 1321.8345 1348.5312 1396.4170 1409.3108 1432.2687 1435.0760 1443.8881 1447.6548 1452.1770 1462.9778 1463.2541 1467.2612 1475.7073 1525.5962 1559.0964 1575.2671 1600.5701 1611.2924 1645.1147 2971.2881 2994.2024 3063.1301 3102.0473 3122.7138 3131.9872 3159.6448 3162.9525 3164.9022 3168.6890 3185.7799 3188.6831 3545.5839 3694.5359 5.5409 5.4373 6.2707 4.0167 6.8903 3.9359 4.2925 5.9668 4.9487 6.5359 3.5467 3.9865 1.4202 3.3393 1.5227 4.6042 4.1008 2.7900 6.6163 3.9970 5.0349 7.7012 2.1626 2.9949 7.7221 1.6226 6.3520 3.2827 5.8336 3.9705 7.3753 1.1147 4.2197 7.1734 7.6290 4.7989 5.5473 8.7296 7.1020 3.1142 3.0599 8.4341 5.0399 1.2455 1.8693 1.6853 5.2305 1.5167 6.7528 2.8075 1.3309 4.5596 1.3460 1.5083 3.2814 1.2858 1.2421 1.2596 2.2828 1.6011 1.5654 1.6670 2.8497 2.9071 5.2740 1.7205 3.1684 1.3885 7.0282 4.5993 8.8620 5.1428 2.4792 4.6553 1.3066 2.5000 1.0536 1.0831 1.0489 1.9398 2.1579 1.2156 4.6681 7.4425 8.0194 6.5917 1.4883 3.4072 1.0322 1.0282 1.1044 1.1044 1.1057 1.1008 1.0892 1.0912 1.0911 1.0877 1.0955 1.0965 1.0449 1.1044 0.0012 0.0032 0.0075 0.0059 0.0214 0.0183 0.0263 0.0577 0.0605 0.1186 0.0695 0.0991 0.0367 0.1023 0.0548 0.1694 0.1904 0.1340 0.4278 0.2665 0.3682 0.7565 0.2178 0.3068 0.9626 0.2211 0.8780 0.4607 0.9320 0.6398 1.3132 0.2055 0.8976 1.6398 1.9555 1.2475 1.5491 2.4573 2.2358 1.0104 1.0129 3.0070 2.0723 0.5196 0.8132 0.7563 2.4797 0.7200 3.5848 1.6215 0.7707 2.6709 0.7908 0.9897 2.3093 0.9159 0.9092 0.9278 1.7142 1.2356 1.2103 1.3317 2.3649 2.4486 4.5826 1.5670 2.9139 1.3421 7.0004 4.7348 9.4952 5.9085 2.9012 5.6266 1.5854 3.0708 1.3009 1.3457 1.3226 2.4471 2.7371 1.5596 6.4013 10.6590 11.7247 9.9493 2.2766 5.4330 5.3690 5.4313 6.1055 6.2615 6.3525 6.3622 6.4070 6.4318 6.4394 6.4344 6.5507 6.5690 7.7394 8.8817 0.0477 0.7123 0.5799 1.4442 0.0101 7.2110 8.9080 0.1654 3.7901 0.0922 3.9775 5.2381 0.1373 0.2727 1.1910 11.9592 2.9575 0.1396 0.4322 3.2174 0.4806 14.9808 60.4473 2.0018 0.0100 51.1030 8.9247 8.9516 6.6806 35.2669 20.3101 148.0119 2.0668 0.4605 9.1393 22.2028 20.9075 4.8881 3.5504 0.7032 0.0193 16.8774 19.0510 0.0150 53.8640 54.2135 5.2544 31.3714 26.8952 3.2949 0.9878 51.2190 0.3093 10.9156 55.8550 26.0060 0.1306 0.0852 4.4342 472.4566 33.0465 77.9019 141.1928 372.8788 1423.3921 146.7426 75.6791 20.0357 486.0505 355.6604 92.4208 68.5247 34.6787 18.6263 11.0560 18.2724 13.7900 52.9792 15.6863 6.9759 14.4747 51.8546 412.9819 105.5907 29.6195 217.4555 17.9075 628.1152 37.9659 28.5824 37.7277 27.6086 41.1365 25.3584 3.4641 3.4167 19.2793 1.2916 1.9909 0.3514 346.4572 45.9308 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 -0.13 0.00 0.00 0.30 0.00 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 -0.11 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0.08 0.07 -0.21 -0.16 -0.08 0.00 0.15 0.06 0.00 -0.07 0.18 0.00 0.07 0.18 0.00 -0.01 -0.15 0.00 0.01 0.15 0.00 -0.01 -0.15 0.00 0.00 0.14 0.00 -0.01 -0.10 0.00 -0.08 -0.05 0.00 0.00 0.07 0.00 0.07 0.02 0.00 0.06 -0.07 0.00 -0.07 0.03 0.00 -0.01 -0.11 0.00 0.00 0.05 0.00 -0.07 -0.07 0.00 0.06 -0.07 0.00 -0.07 0.01 0.00 0.06 0.01 0.00 -0.18 -0.14 0.00 0.24 0.01 0.00 0.11 -0.11 0.00 -0.12 0.07 0.00 -0.13 -0.10 0.00 0.11 -0.11 0.00 0.07 0.17 0.00 -0.04 0.19 0.00 -0.12 0.05 0.00 0.12 0.04 0.00 -0.16 -0.17 0.00 -0.16 -0.17 0.00 -0.23 -0.14 0.00 0.24 -0.03 0.00 0.30 0.06 0.00 0.24 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 -0.17 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 0.09 0.00 0.00 0.12 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.13 0.00 0.00 0.04 0.00 0.00 0.10 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.00 0.10 0.00 0.00 -0.29 0.00 0.00 -0.21 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 0.11 0.00 0.00 0.17 0.00 0.00 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