Gaussian 09 GINC-KIMIK2032 CBGUSER 000216187 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 292.1595999999998 0 1 AuxInfo=1/0/N:19,10,21,11,15,18,16,9,13,22,20,14,12,17,7,8,6,5,2,1,3,4/CRV:1.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,22.1/rA:38O1O1OO1OONNCCCC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s8s9;s8;s2s7s11;s13;s15;s3s4s13;s16;s16;s5s18;s19;s6s20s21;s9;s10;s10;s11;s11;s7;s13;s8;s15;s15;s18;s19;s21;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24424.inp" -scrdir="/scratch/" chk=000216187.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 16 16 18 18 19 19 20 21 21 12 14 17 36 17 20 37 22 38 9 14 28 12 13 30 10 12 23 11 24 25 14 26 27 15 17 29 16 31 32 18 19 20 33 21 34 22 22 35 1.2162 1.2088 1.377 0.9961 1.2033 1.369 1.0009 1.3803 0.9885 1.4795 1.4124 1.0199 1.3997 1.4728 1.0171 1.5536 1.5405 1.124 1.5357 1.1039 1.1052 1.5208 1.1066 1.1063 1.5432 1.5328 1.1357 1.5041 1.1114 1.1126 1.4061 1.3999 1.3945 1.088 1.4018 1.0895 1.4202 1.3917 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 17 20 22 9 9 14 12 12 13 7 7 7 10 10 12 9 9 9 11 11 24 10 10 10 14 14 26 1 1 8 8 8 8 15 15 17 2 2 7 13 13 13 16 16 31 15 15 18 3 3 4 16 16 20 16 16 21 5 5 18 19 19 22 6 6 20 3 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 36 37 38 14 28 28 13 30 30 10 12 23 12 23 23 11 24 25 24 25 25 14 26 27 26 27 27 8 9 9 15 17 29 17 29 29 7 11 11 16 31 32 31 32 32 18 19 19 4 13 13 20 33 33 21 34 34 18 22 22 22 35 35 20 21 21 112.6639 110.7757 111.4778 112.4722 118.4513 121.9122 120.3489 122.8431 116.2635 105.5322 110.2207 108.3869 113.4429 110.998 108.1532 106.3683 110.4983 111.7796 111.1805 110.5597 106.5254 106.2821 112.3554 112.4313 110.0105 109.9363 105.8616 121.3178 123.5052 115.1713 112.3987 109.1927 108.8593 108.4961 109.9416 107.8459 123.1871 128.1193 108.6194 111.062 110.2705 109.4696 110.8548 109.9657 105.045 119.3565 120.1825 120.4588 120.3878 110.793 128.8021 119.0928 121.7119 119.1943 120.7515 120.2462 119.0002 117.5098 122.3727 120.1164 118.9253 120.1536 120.9202 114.3704 124.9745 120.6549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 36 36 37 37 38 38 14 14 14 28 28 28 9 9 28 28 13 13 30 30 12 12 12 30 30 30 7 7 7 12 12 12 23 23 23 7 7 10 10 23 23 9 9 9 24 24 24 25 25 25 10 10 26 26 27 27 8 8 8 17 17 17 29 29 29 8 8 15 15 29 29 13 13 31 31 32 32 15 15 19 19 15 15 18 18 16 16 33 33 16 16 34 34 5 5 18 18 19 19 35 35 3 3 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 20 20 22 22 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 13 18 22 20 21 10 12 23 10 12 23 2 11 2 11 1 9 1 9 15 17 29 15 17 29 11 24 25 11 24 25 11 24 25 1 8 1 8 1 8 14 26 27 14 26 27 14 26 27 2 7 2 7 2 7 16 31 32 16 31 32 16 31 32 3 4 3 4 3 4 18 19 18 19 18 19 20 33 20 33 21 34 21 34 5 22 5 22 22 35 22 35 6 21 6 21 6 20 6 20 -1.6906 179.6864 179.5315 -0.8339 -177.8034 2.3158 -4.7044 118.1432 -123.6718 -155.7229 -32.8753 85.3097 -174.4652 8.4399 -24.5882 158.3169 4.9432 -174.2233 176.1594 -3.0071 114.0279 -125.522 -8.0182 -57.7467 62.7034 -179.7929 -0.8665 -121.6524 119.898 -121.6324 117.5817 -0.8679 116.3499 -4.436 -122.8856 4.8764 -175.9776 122.9603 -57.8937 -113.4522 65.6938 5.5711 -114.7988 125.8941 125.9173 5.5473 -113.7597 -115.9748 123.6552 4.3482 174.5336 -8.5568 -63.5913 113.3183 52.609 -130.4814 -59.4707 63.821 178.9123 179.678 -57.0302 58.061 61.9592 -174.749 -59.6577 -44.0502 137.4741 78.7627 -99.7131 -162.191 19.3333 105.618 -73.8513 -17.3379 163.1928 -133.0556 47.4751 -179.3024 1.0663 0.1654 -179.4659 179.3414 -0.1164 -0.122 -179.5798 179.5622 -0.081 -0.797 179.5597 -0.0084 -179.6799 179.4561 -0.2155 0.4399 -179.6737 -179.9347 -0.0483 179.9667 0.0929 -0.3644 179.7619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69888 LenC2= 11679 LenP2D= 36933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.00D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00138 0.00227 0.00244 0.00318 0.00657 0.00742 0.00946 0.01119 0.01509 0.01683 0.01932 0.01947 0.01982 0.02018 0.02025 0.02062 0.02077 0.02092 0.02100 0.02127 0.02141 0.02197 0.03297 0.03546 0.04036 0.04163 0.04200 0.04668 0.04900 0.05190 0.05327 0.05429 0.05510 0.05824 0.06206 0.06845 0.07014 0.07758 0.08462 0.09067 0.10761 0.12721 0.14080 0.15249 0.15719 0.15936 0.15981 0.15994 0.16001 0.16094 0.17115 0.17620 0.18693 0.20270 0.21376 0.22059 0.22300 0.22675 0.23371 0.23599 0.24268 0.24703 0.24985 0.25017 0.25058 0.25192 0.25986 0.26295 0.26894 0.28050 0.28420 0.28646 0.29238 0.30300 0.31316 0.32185 0.32288 0.32457 0.32624 0.32936 0.33135 0.33218 0.33343 0.33529 0.34884 0.35053 0.35125 0.36115 0.40486 0.41040 0.41752 0.44219 0.44470 0.44877 0.45219 0.45399 0.46128 0.46982 0.48137 0.48423 0.49307 0.49789 0.50462 0.52152 0.86217 0.98869 1.02844 RFO step: Lambda=-2.51666690D-08. 1 2 3 0.00126137 0.00000105 0.00000000 0.00000072 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.39589 2.38014 2.65697 1.88053 2.35596 2.64313 1.87781 2.67297 1.86442 2.76957 2.62224 1.93110 2.61220 2.76451 1.93106 2.95866 2.91080 2.10386 2.93020 2.08565 2.08852 2.91981 2.09038 2.08119 2.97969 2.88287 2.08761 2.86854 2.09089 2.08930 2.67932 2.67745 2.65762 2.06919 2.67113 2.07041 2.68322 2.65765 2.07308 1.91206 1.89757 1.95701 2.00443 2.11288 2.16309 2.12627 2.09652 2.05688 1.79492 1.92801 1.93242 2.03828 1.91431 1.85639 1.80771 1.95841 1.91404 1.96999 1.91839 1.89399 1.82271 1.95890 1.98730 1.89640 1.91787 1.87881 2.15196 2.12219 2.00818 1.97012 1.96436 1.86378 1.88483 1.88981 1.88810 2.20503 2.21827 1.85984 1.95534 1.89171 1.86722 1.93171 1.93742 1.87736 2.09977 2.10313 2.07991 2.13719 1.95417 2.18967 2.10235 2.11549 2.06533 2.10751 2.09289 2.08277 2.09509 2.09895 2.08915 2.08407 2.09850 2.10061 1.98713 2.19269 2.10335 -0.01885 -3.09347 3.13979 -0.00251 -3.09713 0.04978 0.29932 2.48691 -1.74446 -2.76518 -0.57758 1.47423 3.12786 -0.00509 -0.09334 3.05690 0.02928 -3.06866 -3.02042 0.16482 1.89870 -2.24533 -0.17601 -1.33278 0.80638 2.87570 -0.45725 -2.58719 1.58977 -2.57117 1.58207 -0.52415 1.59935 -0.53059 -2.63682 0.35435 -2.83007 2.39656 -0.78786 -1.74370 1.35507 0.46181 -1.58933 2.55381 2.58400 0.53287 -1.60718 -1.58217 2.64988 0.50984 2.85391 -0.29642 -1.33565 1.79721 0.71584 -2.43449 -1.02716 1.10929 3.12905 3.07301 -1.07373 0.94604 1.03236 -3.11437 -1.09461 -0.38552 2.82546 1.80092 -1.27129 -2.44052 0.77046 1.67604 -1.43611 -0.43747 2.73357 -2.52088 0.65015 -3.10471 0.04194 0.00783 -3.12870 3.10936 -0.02637 -0.00312 -3.13886 3.13513 -0.00575 -0.01138 3.13092 -0.00362 -3.14083 3.13215 -0.00506 0.00461 3.14119 -3.13769 -0.00111 -3.14148 0.00576 -0.00428 -3.14022 -0.00001 -0.00001 -0.00004 0.00000 0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 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 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -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 0.00003 -0.00003 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 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 0.00008 -0.00002 -0.00001 0.00004 -0.00006 -0.00001 -0.00009 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00008 0.00002 0.00005 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00008 0.00004 0.00001 0.00000 0.00011 -0.00003 -0.00005 -0.00014 0.00017 -0.00003 -0.00004 -0.00003 0.00021 -0.00002 -0.00009 0.00003 -0.00004 0.00004 -0.00005 0.00000 0.00002 0.00003 0.00001 0.00003 -0.00007 0.00000 -0.00001 0.00000 -0.00006 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0.00005 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00002 -0.00005 -0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00004 0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00005 -0.00001 -0.00001 -0.00001 -0.00008 0.00000 0.00004 -0.00002 -0.00003 -0.00001 0.00000 0.00003 0.00004 0.00001 0.00001 0.00007 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00012 -0.00002 0.00001 -0.00005 0.00002 -0.00004 -0.00001 0.00006 0.00004 -0.00001 -0.00006 0.00002 0.00004 -0.00003 0.00005 0.00000 0.00008 -0.00008 -0.00001 -0.00003 0.00002 -0.00008 0.00001 -0.00004 0.00007 0.00002 -0.00004 0.00001 0.00002 0.00014 -0.00011 0.00000 0.00006 -0.00003 -0.00006 -0.00002 0.00001 0.00001 0.00005 0.00007 -0.00003 0.00002 -0.00005 -0.00007 0.00001 -0.00001 0.00000 0.00003 0.00005 -0.00007 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00010 -0.00007 -0.00003 0.00015 0.00012 -0.00035 -0.00030 -0.00039 -0.00004 0.00001 -0.00008 0.00015 0.00026 -0.00017 -0.00006 0.00008 0.00013 -0.00011 -0.00006 -0.00043 -0.00033 -0.00047 -0.00025 -0.00015 -0.00029 0.00027 0.00034 0.00032 0.00024 0.00031 0.00029 0.00024 0.00031 0.00029 0.00017 0.00012 0.00023 0.00018 0.00027 0.00022 -0.00013 -0.00006 -0.00003 -0.00015 -0.00007 -0.00005 -0.00024 -0.00017 -0.00014 0.00006 -0.00006 -0.00005 -0.00016 0.00000 -0.00012 -0.00050 -0.00039 -0.00045 -0.00050 -0.00039 -0.00045 -0.00044 -0.00033 -0.00039 0.00047 0.00040 0.00061 0.00054 0.00057 0.00050 -0.00080 -0.00077 -0.00094 -0.00091 -0.00084 -0.00081 0.00004 0.00007 0.00001 0.00005 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00007 -0.00003 -0.00003 -0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00004 0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00008 0.00001 0.00007 0.00000 -0.00002 0.00000 0.00000 0.00011 0.00003 0.00000 0.00005 0.00001 -0.00001 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00011 -0.00001 0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00010 -0.00009 -0.00001 0.00001 0.00006 -0.00002 -0.00009 -0.00015 0.00023 0.00001 -0.00006 -0.00009 0.00024 0.00002 -0.00013 0.00008 -0.00004 0.00012 -0.00013 -0.00001 0.00000 0.00005 -0.00007 0.00004 -0.00010 0.00007 0.00001 -0.00004 -0.00004 0.00007 0.00014 -0.00002 -0.00009 0.00019 -0.00006 -0.00018 -0.00002 0.00003 -0.00001 0.00004 0.00005 -0.00005 0.00000 0.00000 -0.00005 0.00000 0.00002 -0.00002 0.00000 0.00021 -0.00020 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00013 -0.00031 -0.00014 -0.00012 0.00014 0.00015 -0.00012 0.00014 -0.00010 -0.00091 -0.00065 -0.00090 -0.00013 -0.00003 0.00069 0.00079 0.00003 0.00013 0.00022 0.00033 -0.00056 -0.00022 -0.00051 -0.00077 -0.00043 -0.00072 0.00022 0.00034 0.00029 0.00014 0.00027 0.00022 0.00012 0.00025 0.00020 0.00139 0.00129 0.00153 0.00142 0.00161 0.00150 -0.00022 -0.00009 -0.00008 -0.00029 -0.00016 -0.00015 -0.00039 -0.00026 -0.00025 0.00028 0.00018 0.00017 0.00007 0.00017 0.00007 -0.00058 -0.00052 -0.00058 -0.00079 -0.00073 -0.00079 -0.00065 -0.00059 -0.00064 0.00216 0.00196 0.00247 0.00227 0.00240 0.00220 -0.00053 -0.00051 -0.00062 -0.00060 -0.00056 -0.00054 0.00006 0.00012 0.00004 0.00009 -0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00005 -0.00008 -0.00010 -0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00003 -0.00002 0.00000 2.39587 2.38013 2.65689 1.88054 2.35603 2.64313 1.87779 2.67296 1.86441 2.76968 2.62226 1.93111 2.61225 2.76452 1.93105 2.95857 2.91080 2.10387 2.93020 2.08565 2.08853 2.91984 2.09040 2.08117 2.97958 2.88286 2.08767 2.86854 2.09090 2.08929 2.67933 2.67745 2.65762 2.06920 2.67113 2.07041 2.68323 2.65766 2.07308 1.91196 1.89748 1.95700 2.00444 2.11294 2.16308 2.12618 2.09637 2.05711 1.79493 1.92796 1.93233 2.03852 1.91432 1.85627 1.80779 1.95837 1.91416 1.96986 1.91837 1.89399 1.82276 1.95882 1.98734 1.89630 1.91794 1.87882 2.15193 2.12215 2.00825 1.97026 1.96433 1.86369 1.88502 1.88974 1.88792 2.20502 2.21830 1.85983 1.95538 1.89176 1.86717 1.93171 1.93743 1.87731 2.09977 2.10315 2.07990 2.13720 1.95438 2.18946 2.10237 2.11549 2.06531 2.10751 2.09289 2.08276 2.09509 2.09895 2.08914 2.08408 2.09850 2.10059 1.98714 2.19270 2.10334 -0.01898 -3.09378 3.13965 -0.00262 -3.09700 0.04993 0.29920 2.48706 -1.74456 -2.76609 -0.57823 1.47333 3.12772 -0.00512 -0.09266 3.05769 0.02931 -3.06853 -3.02020 0.16515 1.89813 -2.24555 -0.17653 -1.33355 0.80595 2.87498 -0.45703 -2.58685 1.59006 -2.57103 1.58234 -0.52394 1.59947 -0.53034 -2.63662 0.35575 -2.82878 2.39809 -0.78644 -1.74209 1.35657 0.46158 -1.58942 2.55373 2.58371 0.53271 -1.60733 -1.58256 2.64962 0.50959 2.85419 -0.29624 -1.33547 1.79728 0.71601 -2.43442 -1.02774 1.10876 3.12848 3.07222 -1.07446 0.94525 1.03172 -3.11496 -1.09525 -0.38336 2.82742 1.80338 -1.26902 -2.43812 0.77266 1.67552 -1.43661 -0.43809 2.73297 -2.52145 0.64961 -3.10465 0.04206 0.00786 -3.12861 3.10935 -0.02640 -0.00311 -3.13886 3.13511 -0.00580 -0.01145 3.13082 -0.00366 -3.14084 3.13212 -0.00505 0.00461 3.14117 -3.13766 -0.00110 -3.14146 0.00579 -0.00429 -3.14023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000008 0.007350 0.001261 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.507801e-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 R38 R39 1 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 16 16 18 18 19 19 20 21 21 12 14 17 36 17 20 37 22 38 9 14 28 12 13 30 10 12 23 11 24 25 14 26 27 15 17 29 16 31 32 18 19 20 33 21 34 22 22 35 1.2678 1.2595 1.406 0.9951 1.2467 1.3987 0.9937 1.4145 0.9866 1.4656 1.3876 1.0219 1.3823 1.4629 1.0219 1.5657 1.5403 1.1133 1.5506 1.1037 1.1052 1.5451 1.1062 1.1013 1.5768 1.5256 1.1047 1.518 1.1065 1.1056 1.4178 1.4168 1.4064 1.095 1.4135 1.0956 1.4199 1.4064 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 17 20 22 9 9 14 12 12 13 7 7 7 10 10 12 9 9 9 11 11 24 10 10 10 14 14 26 1 1 8 8 8 8 15 15 17 2 2 7 13 13 13 16 16 31 15 15 18 3 3 4 16 16 20 16 16 21 5 5 18 19 19 22 6 6 20 3 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 36 37 38 14 28 28 13 30 30 10 12 23 12 23 23 11 24 25 24 25 25 14 26 27 26 27 27 8 9 9 15 17 29 17 29 29 7 11 11 16 31 32 31 32 32 18 19 19 4 13 13 20 33 33 21 34 34 18 22 22 22 35 35 20 21 21 109.553 108.7225 112.1285 114.8452 121.059 123.9362 121.8265 120.1219 117.8505 102.8411 110.467 110.7195 116.7851 109.6817 106.3634 103.5744 112.2087 109.6666 112.872 109.9156 108.5176 104.4337 112.2366 113.8637 108.656 109.8861 107.6476 123.2985 121.5927 115.0603 112.8794 112.5494 106.7865 107.9928 108.2779 108.1801 126.3391 127.0976 106.5612 112.0325 108.3868 106.9836 110.6791 111.0062 107.5646 120.3079 120.5006 119.1703 122.4522 111.9657 125.4586 120.4559 121.2088 118.3347 120.7515 119.914 119.3337 120.0396 120.2611 119.6993 119.4082 120.2353 120.356 113.8542 125.6321 120.5129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 36 36 37 37 38 38 14 14 14 28 28 28 9 9 28 28 13 13 30 30 12 12 12 30 30 30 7 7 7 12 12 12 23 23 23 7 7 10 10 23 23 9 9 9 24 24 24 25 25 25 10 10 26 26 27 27 8 8 8 17 17 17 29 29 29 8 8 15 15 29 29 13 13 31 31 32 32 15 15 19 19 15 15 18 18 16 16 33 33 16 16 34 34 5 5 18 18 19 19 35 3 3 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 17 17 20 20 22 22 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 13 18 22 20 21 10 12 23 10 12 23 2 11 2 11 1 9 1 9 15 17 29 15 17 29 11 24 25 11 24 25 11 24 25 1 8 1 8 1 8 14 26 27 14 26 27 14 26 27 2 7 2 7 2 7 16 31 32 16 31 32 16 31 32 3 4 3 4 3 4 18 19 18 19 18 19 20 33 20 33 21 34 21 34 5 22 5 22 22 35 22 35 6 21 6 21 6 20 6 -1.0801 -177.243 179.897 -0.1436 -177.4527 2.852 17.1499 142.4897 -99.95 -158.433 -33.0931 84.4672 179.2129 -0.2915 -5.3482 175.1474 1.6778 -175.8213 -173.0576 9.4433 108.7874 -128.6479 -10.0849 -76.3625 46.2022 164.7652 -26.1985 -148.2351 91.0871 -147.3173 90.6461 -30.0317 91.6359 -30.4007 -151.0785 20.303 -162.151 137.3129 -45.1411 -99.9064 77.6396 26.4595 -91.0618 146.3228 148.0524 30.5311 -92.0844 -90.6518 151.827 29.2115 163.5171 -16.9834 -76.5269 102.9726 41.0146 -139.486 -58.852 63.5574 179.2815 176.0705 -61.5201 54.204 59.1501 -178.4404 -62.7163 -22.0887 161.8867 103.1849 -72.8397 -139.8315 44.1439 96.0303 -82.2829 -25.065 156.6219 -144.436 37.2509 -177.887 2.403 0.4485 -179.2615 178.1535 -1.511 -0.1787 -179.8432 179.6299 -0.3297 -0.6519 179.3885 -0.2076 -179.9563 179.4588 -0.2899 0.2641 179.9767 -179.7763 -0.0637 -179.9934 0.33 -0.245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1595999999998 AuxInfo=1/0/N:19,10,21,11,15,18,16,9,13,22,20,14,12,17,7,8,6,5,2,1,3,4/CRV:1.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,22.1/rA:38O1O1OO1OONNCCCC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s8s9;s8;s2s7s11;s13;s15;s3s4s13;s16;s16;s5s18;s19;s6s20s21;s9;s10;s10;s11;s11;s7;s13;s8;s15;s15;s18;s19;s21;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.548052 0.000000 4.667387 7.847964 0.000000 4.561399 8.300424 2.240630 0.000000 5.906575 8.390962 7.096611 8.078163 0.000000 5.923631 8.621728 8.385818 8.704623 2.724642 0.000000 2.750649 2.307677 6.194328 6.786863 6.194971 6.581758 0.000000 2.282090 5.731568 2.701329 3.523532 5.317100 6.273919 3.748110 0.000000 2.433239 3.551533 4.877828 5.769880 5.469871 6.325987 1.479486 2.483226 0.000000 3.555484 3.625713 4.712929 5.897596 6.598062 7.776420 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110.5166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1595999999998 AuxInfo=1/0/N:19,10,21,11,15,18,16,9,13,22,20,14,12,17,7,8,6,5,2,1,3,4/CRV:1.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,22.1/rA:38O1O1OO1OONNCCCC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s8s9;s8;s2s7s11;s13;s15;s3s4s13;s16;s16;s5s18;s19;s6s20s21;s9;s10;s10;s11;s11;s7;s13;s8;s15;s15;s18;s19;s21;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.943063 0.000000 4.637255 7.667257 0.000000 4.876219 8.911843 2.326449 0.000000 5.567434 8.062830 7.407568 8.020311 0.000000 5.765131 8.802178 8.670456 8.643869 2.698142 0.000000 2.766271 2.362878 5.888772 6.973408 6.065764 6.819530 0.000000 2.332930 5.870233 2.661922 3.655080 5.278665 6.365987 3.699618 0.000000 2.454836 3.613549 4.721418 5.991508 5.231477 6.379280 1.465592 2.467218 0.000000 3.715823 3.660666 4.456197 6.199278 6.284751 7.780206 2.370480 3.011520 1.565654 0.000000 4.635081 2.514234 5.923195 7.634678 7.106514 8.518170 2.352681 4.472859 2.448513 1.550595 0.000000 1.267849 4.738001 3.874048 4.678107 5.212215 6.005771 2.469680 1.382316 1.540328 2.645270 3.812551 0.000000 2.855918 7.133672 2.430802 2.467449 5.742320 6.488348 4.943943 1.462915 3.850485 4.437445 5.892424 2.486713 0.000000 4.060449 1.259518 6.537010 7.874758 7.093274 8.038698 1.387629 4.695546 2.404676 2.446638 1.545099 3.639334 6.019518 0.000000 3.864834 8.244269 3.359391 3.141100 4.975999 5.754575 5.941320 2.533777 4.745820 5.445587 6.918397 3.529364 1.576783 7.091482 0.000000 3.677919 8.044060 4.679137 4.528881 3.728436 4.237715 5.682211 3.034109 4.614867 5.646612 6.970817 3.538398 2.566367 6.945054 1.517968 0.000000 4.055492 7.902962 1.406007 1.246722 7.099086 7.964541 5.925585 2.485778 4.845497 5.015749 6.488768 3.625262 1.525552 6.807412 2.509908 3.874275 0.000000 4.135911 7.793628 5.255943 5.623040 2.429719 3.681793 5.495192 3.374280 4.370762 5.375700 6.595982 3.740735 3.462815 6.674057 2.546904 1.417837 4.775223 0.000000 3.814920 8.438896 5.679470 5.059865 4.220067 3.771180 6.109212 3.959500 5.311530 6.543725 7.752846 4.129746 3.338920 7.462602 2.548503 1.416844 4.642251 2.444579 0.000000 4.648861 7.946440 6.589565 6.894695 1.398683 2.375139 5.748057 4.458706 4.869517 6.054835 7.053616 4.458375 4.668181 6.940472 3.841011 2.451425 6.073208 1.406352 2.821388 0.000000 4.375065 8.589987 6.942563 6.451076 3.730122 2.509268 6.347964 4.928058 5.740570 7.124335 8.157457 4.800639 4.586893 7.712358 3.851038 2.460379 5.978401 2.830751 1.413501 2.453929 0.000000 4.752566 8.346177 7.326061 7.243643 2.444189 1.414473 6.170301 5.128445 5.533934 6.898136 7.827759 4.936990 5.125703 7.458520 4.346078 2.828535 6.580459 2.443897 2.434768 1.419897 1.406370 0.000000 3.007581 4.171109 5.219261 6.497040 4.256384 5.645192 2.131191 2.843858 1.113316 2.205642 2.961746 2.139706 4.179419 3.014781 4.720672 4.335055 5.323034 3.771498 5.097310 4.097112 5.354457 4.899708 0.000000 4.391492 4.581104 4.333641 6.292496 6.004735 7.828413 3.301229 3.158193 2.230619 1.103678 2.225482 3.183187 4.554739 3.383367 5.335845 5.587811 5.064743 5.153961 6.661555 5.905203 7.270934 6.930197 2.419583 0.000000 3.714196 4.047120 3.815723 5.558551 7.046790 8.412749 2.881676 2.892946 2.199413 1.105195 2.189361 2.724354 4.153718 2.949635 5.378804 5.832852 4.449093 5.809604 6.703749 6.644911 7.451267 7.417730 3.072416 1.792862 0.000000 5.346332 2.947117 6.615107 8.415746 6.900618 8.499855 2.959389 5.087539 2.980346 2.219500 1.106180 4.476232 6.546072 2.168971 7.391939 7.318516 7.223316 6.735126 8.153624 7.066672 8.441315 7.931019 3.102474 2.457649 3.083200 0.000000 5.374102 2.773270 6.181433 7.967293 8.171712 9.593556 3.208804 5.136273 3.386512 2.235840 1.101317 4.582885 6.492571 2.181252 7.632917 7.838890 6.876139 7.548806 8.637807 8.089635 9.126010 8.865222 4.014866 2.829163 2.428273 1.781906 0.000000 2.479319 2.710982 6.346754 7.114281 6.135980 6.470024 1.021896 4.036704 2.176603 3.325835 3.341768 2.672111 5.084395 2.133788 6.051007 5.654196 6.166474 5.587844 5.840956 5.705552 5.962732 5.890006 2.714988 4.245594 3.710416 3.920321 4.128273 0.000000 2.362794 7.041105 3.261134 2.707259 6.056907 6.351668 4.872346 2.072199 4.047820 4.859096 6.180868 2.521268 1.104718 6.037769 2.190721 2.789273 2.144611 3.870960 3.075979 4.870157 4.274044 5.030452 4.475147 5.189216 4.547656 6.910664 6.785526 4.798808 0.000000 3.236970 5.984150 2.371487 3.968905 5.444293 6.911909 3.981941 1.021871 2.604829 2.650988 4.197249 2.091117 2.140346 4.754286 2.971088 3.599301 2.723329 3.677466 4.722915 4.823029 5.672765 5.707081 2.889221 2.489841 2.558515 4.722624 4.796716 4.532125 2.980537 0.000000 4.602699 8.553256 3.169381 3.468993 4.984112 6.218371 6.308665 2.807408 4.971078 5.428454 6.941705 3.994890 2.193421 7.341769 1.106451 2.171331 2.738707 2.675958 3.433251 4.069084 4.612104 4.856639 4.847982 5.100515 5.402338 7.320299 7.626639 6.575593 3.093206 2.853382 0.000000 4.550586 9.148523 3.741152 2.819132 5.794920 6.267757 6.859648 3.446494 5.737293 6.427473 7.905426 4.411526 2.174178 8.029622 1.105610 2.174815 2.655199 3.396308 2.735789 4.579978 4.120480 4.863071 5.780122 6.356203 6.251553 8.434712 8.571816 6.889207 2.499390 3.919271 1.784642 0.000000 4.559957 7.755024 4.926448 5.692326 2.637847 4.528749 5.542248 3.298181 4.262140 4.990315 6.248272 3.866984 3.606716 6.573054 2.776933 2.195014 4.732430 1.094969 3.447381 2.153726 3.925386 3.426632 3.603944 4.562896 5.464401 6.303178 7.162921 5.828677 4.271811 3.283942 2.477763 3.730211 0.000000 4.008616 8.863381 5.677840 4.626305 5.315653 4.671558 6.574413 4.281926 5.849788 7.034191 8.268978 4.497443 3.363732 7.927211 2.757201 2.180846 4.461868 3.439643 1.095613 3.916981 2.171568 3.424527 5.815374 7.235289 7.036745 8.783850 9.078514 6.241182 2.865739 5.121768 3.776472 2.562567 4.359981 0.000000 4.923577 9.119514 7.776666 7.056327 4.618571 2.792211 6.966179 5.796016 6.529646 7.971283 8.932505 5.555723 5.371408 8.341960 4.729538 3.453561 6.712583 3.927775 2.182455 3.449629 1.097024 2.177323 6.211576 8.208143 8.262614 9.252563 9.889087 6.445890 4.883231 6.612050 5.571718 4.836335 5.022385 2.502661 0.000000 5.527144 8.399381 0.995132 2.410826 8.341353 9.607532 6.750624 3.647913 5.635197 5.230418 6.633646 4.818939 3.296379 7.309078 4.129198 5.535651 1.975775 6.163031 6.498240 7.520390 7.807510 8.246215 6.172111 5.086539 4.489219 7.346511 6.764768 7.219035 4.033799 3.332126 3.883499 4.322710 5.809586 6.402271 8.611791 0.000000 6.058405 8.385598 8.304799 8.812141 0.993695 2.149833 6.490679 6.072606 5.837808 6.984378 7.678192 5.854638 6.517541 7.517902 5.767409 4.409694 7.926805 3.244046 4.634691 1.958569 3.850593 2.449859 4.859921 6.784191 7.781590 7.434576 8.766211 6.449760 6.714124 6.314443 5.873115 6.524659 3.600987 5.710926 4.561703 9.250300 0.000000 6.072324 9.205403 9.232229 9.004792 3.682708 0.986606 7.272944 6.928842 6.962184 8.427646 9.132401 6.494303 6.946600 8.521516 6.259713 4.756060 8.417908 4.436247 4.011599 3.234837 2.615985 2.006359 6.321734 8.567423 9.008437 9.173767 10.193851 6.799976 6.667152 7.567800 6.840049 6.659038 5.365978 4.747653 2.486326 10.156135 3.108525 0.000000 0.2793477 0.1978288 0.1334076 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= 241 241 241 241 242 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69888 LenC2= 11626 LenP2D= 36695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.44D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 240 240 240 241 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1102.11403302872 -1101.94300708933 0.171025939389 -1102.42207281685 -0.479065727521 -1102.44362629026 -0.021553473408 -1102.60003812826 -0.156411838007 -1102.60763201625 -0.007593887984 -1102.60907525782 -0.001443241573 -1102.60923120301 -0.000155945188 -1102.60926628898 -0.000035085971 -1102.60904078765 0.000225501335 -1102.60904072542 0.000000062228 -1102.60904133906 -0.000000613647 -1102.60904150489 -0.000000165828 -1102.60904155525 -0.000000050360 -1102.60904155829 -0.000000003042 -1102.60904155850 -0.000000000206 -1102.60904155854 -0.000000000040 -1102.60904155856 -0.000000000016 -1102.60904156 18 1.098482450314e+03 -6.199577055460e+03 2.188872614596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49461549e+00 7.06515522e-01 1.44588865e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 8 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 1 1 -0.010056143 -0.009005106 -0.070510800 0.044009606 -0.040978088 -0.045679066 0.007570298 -0.005835724 0.030537275 0.001789163 0.049416338 -0.052845660 -0.009212984 -0.025112602 0.013389535 -0.011434040 -0.022035352 -0.003889600 0.008463576 0.020708372 0.015293764 -0.005243272 -0.004151083 -0.009340591 -0.012159526 -0.014189457 -0.001376809 0.003303725 0.006442116 0.011423710 0.009089817 0.003476133 0.006910288 0.003960829 0.012852259 0.066176176 0.009863706 0.006345606 -0.013089035 -0.046908236 0.024168188 0.029670279 -0.010135717 0.009554965 0.005007066 0.001675740 0.007649479 0.006834636 -0.005391419 -0.040073090 0.024329371 -0.000180476 0.002197729 -0.005600147 -0.000356078 0.002232321 -0.008106481 0.001524352 0.006397767 -0.008655778 0.000834658 0.002821818 -0.002972839 0.006687123 0.008508693 0.010550733 0.004236373 0.007421245 -0.004182196 -0.000384932 0.000179384 -0.000399846 -0.002594272 -0.001043941 -0.001360574 -0.001074120 -0.001334786 -0.002374864 -0.001548965 -0.002506184 -0.001962340 0.000492744 -0.003606708 -0.002795843 0.003406421 0.000576818 0.020074352 0.003565324 -0.001773701 0.003551979 0.002731985 -0.002337306 -0.002700449 0.004204063 -0.001430419 -0.001331872 0.000855525 0.000512470 0.003896850 0.000609872 0.003192401 -0.002647119 -0.002515406 -0.002205116 -0.005488572 -0.002658774 -0.001589576 -0.003901982 0.003435850 0.006338339 0.001018762 -0.000456390 -0.001784202 0.002547687 0.070510800 0.016894134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1102.63110962155 -1102.63112850013 -0.000018878580 -1102.63112845951 0.000000040623 -1102.63112857192 -0.000000112407 -1102.63112861081 -0.000000038891 -1102.63112861542 -0.000000004617 -1102.63112861563 -0.000000000210 -1102.63112861565 -0.000000000015 -1102.63112861563 0.000000000015 -1102.63112862 9 1.097605565305e+03 -6.168640074829e+03 2.173818214661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.837532 -18.815975 -18.795132 -18.791242 -18.750815 -18.726266 -14.046670 -14.020686 -10.061328 -10.017541 -9.995662 -9.979335 -9.978557 -9.974843 -9.966090 -9.928436 -9.926666 -9.925569 -9.922932 -9.914037 -9.913300 -9.913086 -1.041577 -0.996365 -0.968066 -0.966132 -0.962514 -0.938806 -0.870639 -0.860040 -0.790928 -0.744021 -0.719239 -0.697650 -0.687319 -0.669218 -0.631828 -0.587012 -0.579583 -0.574611 -0.558258 -0.552280 -0.537271 -0.514852 -0.508586 -0.482894 -0.470195 -0.456322 -0.443166 -0.438775 -0.435782 -0.420645 -0.410439 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57.406410 57.407580 57.399954 57.396367 57.395054 57.372167 57.384921 57.397908 57.384186 80.075302 80.073307 105.853166 105.845790 105.842038 105.844888 105.844859 105.844449 1.097605565305D+03 PT6639.400S 2017-11-22T22:09:51.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O O 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 H H -0.224723 -0.201245 -0.437361 -0.178972 -0.431459 -0.469136 -0.369842 -0.408661 -0.213467 -0.461327 -0.516023 0.229422 -0.148117 0.136473 -0.642943 0.618444 0.154140 -0.563802 -0.384953 0.172833 -0.361150 0.135716 0.263955 0.234769 0.244617 0.254582 0.248889 0.337939 0.306705 0.322981 0.236512 0.239593 0.262465 0.235901 0.228167 0.388982 0.384584 0.375514 0.00000 -18.72627 -14.04667 -14.02069 -10.06133 -10.01754 -9.99566 -9.97933 -9.97856 -9.97484 -9.96609 -9.92844 -9.92667 -9.92557 -9.92293 -9.91404 -9.91330 -9.91309 -1.04158 -0.99636 -0.96807 -0.96613 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39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83753 -18.81597 -18.79513 -18.79124 -18.75081 -18.72627 -14.04667 -14.02069 -10.06133 -10.01754 -9.99566 -9.97933 -9.97856 -9.97484 -9.96609 -9.92844 -9.92667 -9.92557 -9.92293 -9.91404 -9.91330 -9.91309 -1.04158 -0.99636 -0.96807 -0.96613 -0.96251 -0.93881 -0.87064 -0.86004 -0.79093 -0.74402 -0.71924 -0.69765 -0.68732 -0.66922 -0.63183 -0.58701 -0.57958 -0.57461 -0.55826 -0.55228 -0.53727 -0.51485 -0.50859 -0.48289 -0.47019 -0.45632 -0.44317 -0.43877 -0.43578 -0.42065 -0.41044 -0.40459 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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 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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|37 H 1S|2S|38 H 1S|2S 1.13252 0.85918 0.97265 0.86349 1.10524 1.24126 1.03071 0.38545 0.44335 0.23397 1.13252 0.85919 0.97490 0.84726 1.17036 1.03746 1.17074 0.36083 0.32351 0.36816 1.13236 0.85940 0.95293 0.88413 1.15135 1.13269 1.16277 0.38726 0.36177 0.41061 1.13255 0.85912 0.97972 0.85183 1.13327 1.13014 1.10824 0.39776 0.26283 0.35682 1.13229 0.85946 0.94754 0.89992 1.26025 1.03188 1.16533 0.47479 0.25193 0.41654 1.13225 0.85954 0.93961 0.90088 1.23547 1.09512 1.13594 0.45692 0.36517 0.36536 1.15916 0.83116 0.82619 0.70525 0.99544 1.10291 1.01554 0.14405 0.36530 0.23346 1.15913 0.83113 0.82060 0.72745 1.09688 1.00906 1.01582 0.35920 0.17535 0.19684 1.17432 0.81407 0.72919 0.60355 0.89465 0.85757 0.85421 0.06828 0.10774 0.07333 1.17429 0.81426 0.72418 0.63953 0.84389 0.90543 0.91282 0.07913 0.16596 0.19754 1.17425 0.81421 0.72635 0.64659 0.91539 0.87647 0.88954 0.18533 0.13626 0.15141 1.17455 0.81404 0.79304 0.23960 0.79255 0.84020 0.84497 0.12103 0.09432 0.05687 1.17432 0.81404 0.73389 0.59483 0.84717 0.80175 0.96401 0.02903 -0.01615 0.19745 1.17460 0.81419 0.79180 0.23501 0.82227 0.78669 0.85890 0.08773 0.13226 0.14499 1.17428 0.81410 0.72212 0.72599 0.84174 0.90670 0.92199 0.10865 0.16309 0.23782 1.17437 0.81399 0.75301 0.38472 0.81992 0.87632 0.89277 0.08795 -0.15612 -0.23809 1.17470 0.81381 0.81163 0.24911 0.75060 0.92064 0.74566 0.13483 0.11202 0.12245 1.17432 0.81403 0.74654 0.55434 0.83157 0.88631 0.91807 0.25354 0.12731 0.21500 1.17436 0.81408 0.74828 0.55563 0.81900 0.90044 0.90097 0.18151 0.16897 0.12646 1.17439 0.81398 0.77049 0.31401 0.86639 0.85967 0.82513 0.14849 0.02631 0.02911 1.17432 0.81414 0.74523 0.52848 0.84332 0.89352 0.89802 0.23338 0.06823 0.13231 1.17438 0.81401 0.76540 0.33294 0.84079 0.77596 0.93498 0.15753 0.02266 0.04732 0.51092 0.21738 0.51442 0.26733 0.51206 0.24641 0.50844 0.24685 0.50970 0.23743 0.48108 0.16739 0.50184 0.18667 0.48998 0.17341 0.51297 0.26516 0.50962 0.24076 0.51233 0.23579 0.51505 0.25092 0.51247 0.26496 0.46963 0.13850 0.47191 0.14200 0.47818 0.14590 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O O 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 H H -0.267829 -0.244939 -0.435265 -0.212285 -0.439930 -0.486248 -0.378458 -0.391447 -0.176929 -0.457029 -0.515804 0.228808 -0.140341 0.151561 -0.616471 0.591149 0.164549 -0.521039 -0.389696 0.172033 -0.330951 0.134032 0.271695 0.218246 0.241534 0.244710 0.252872 0.351538 0.311484 0.336610 0.221867 0.249622 0.251879 0.234027 0.222574 0.391870 0.386090 0.375911 0.00000 -1.50980067e+00 1.01130371e+00 1.30872687e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8375 2.5705 3.3265 5.6920 -132.9263 -133.4376 -128.7296 30.4290 27.2320 7.4829 -1.2285 -1.7398 2.9682 30.4290 27.2320 7.4829 -155.4906 -10.5332 -6.7771 -63.6203 61.8718 5.4340 -19.2907 -1.9021 50.7882 -45.4288 -6100.7033 -3838.8449 -852.7861 872.9879 520.5149 640.4556 197.2912 95.5903 41.0568 -1666.3769 -1054.3092 -722.8160 -55.4305 192.4823 92.1587 0 -1102.6311286 5.485E-9 1.761E-5 -0.9133404,-1.2934795,2.2068199,22.6232132,20.2463149,5.5633697 C01 [X(C14H16N2O6)] -1.5098007 1.0113037 1.3087269 @ -0.000005081 -0.000000397 0.000007998 -0.000005194 0.000008211 0.000003982 -0.000024524 0.000003492 -0.000034046 -0.000028609 0.000042950 -0.000040131 0.000006616 -0.000004228 0.000008592 0.000002341 -0.000002808 0.000002278 -0.000006614 -0.000010705 -0.000013658 0.000010930 0.000032576 0.000007405 0.000003249 0.000028374 0.000035067 -0.000018038 -0.000002290 -0.000011971 0.000030677 0.000022366 -0.000000889 0.000006455 -0.000012707 -0.000010401 -0.000079216 0.000013273 0.000013828 0.000025586 -0.000010609 -0.000000057 0.000030515 -0.000012947 -0.000026022 -0.000003601 0.000002779 0.000000878 0.000063351 -0.000056769 0.000070104 0.000003697 -0.000002664 -0.000004460 -0.000003279 -0.000007645 -0.000001765 -0.000000450 -0.000009637 -0.000000460 0.000001162 0.000001817 0.000000294 -0.000003338 -0.000011880 0.000001375 -0.000001045 -0.000000878 -0.000007266 0.000004879 -0.000001942 0.000001979 0.000005526 0.000007351 0.000005562 -0.000009059 -0.000000834 0.000006685 -0.000007479 0.000002384 0.000004127 -0.000001608 -0.000004768 -0.000001010 0.000007129 0.000000235 -0.000009330 0.000004344 -0.000017562 -0.000003889 -0.000009027 0.000002772 -0.000001306 -0.000001198 -0.000000414 0.000000176 -0.000003351 -0.000000014 0.000004167 -0.000001039 -0.000003647 -0.000001652 0.000000450 -0.000006869 0.000000338 -0.000002990 0.000006062 -0.000008135 0.000003507 0.000011112 -0.000001711 0.000004328 -0.000003543 0.000003321 292.1595999999998 AuxInfo=1/0/N:19,10,21,11,15,18,16,9,13,22,20,14,12,17,7,8,6,5,2,1,3,4/CRV:1.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,22.1/rA:38O1O1OO1OONNCCCC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s8s9;s8;s2s7s11;s13;s15;s3s4s13;s16;s16;s5s18;s19;s6s20s21;s9;s10;s10;s11;s11;s7;s13;s8;s15;s15;s18;s19;s21;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000216187 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H16N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.1595999999998 0 1 AuxInfo=1/0/N:19,10,21,11,15,18,16,9,13,22,20,14,12,17,7,8,6,5,2,1,3,4/CRV:1.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,22.1/rA:38O1O1OO1OONNCCCC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s8s9;s8;s2s7s11;s13;s15;s3s4s13;s16;s16;s5s18;s19;s6s20s21;s9;s10;s10;s11;s11;s7;s13;s8;s15;s15;s18;s19;s21;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9072.inp" -scrdir="/scratch/" chk=000216187-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000043 0.055693 0.019818 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.856639e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1794.5852086482 252 592 252 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1595999999998 AuxInfo=1/0/N:19,10,21,11,15,18,16,9,13,22,20,14,12,17,7,8,6,5,2,1,3,4/CRV:1.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,22.1/rA:38O1O1OO1OONNCCCC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s8s9;s8;s2s7s11;s13;s15;s3s4s13;s16;s16;s5s18;s19;s6s20s21;s9;s10;s10;s11;s11;s7;s13;s8;s15;s15;s18;s19;s21;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.943063 0.000000 4.637254 7.667257 0.000000 4.876218 8.911843 2.326449 0.000000 5.567434 8.062830 7.407568 8.020311 0.000000 5.765131 8.802178 8.670455 8.643869 2.698143 0.000000 2.766272 2.362878 5.888772 6.973408 6.065764 6.819530 0.000000 2.332930 5.870233 2.661921 3.655079 5.278665 6.365987 3.699618 0.000000 2.454836 3.613549 4.721417 5.991508 5.231478 6.379280 1.465592 2.467218 0.000000 3.715823 3.660666 4.456197 6.199278 6.284751 7.780205 2.370480 3.011520 1.565654 0.000000 4.635082 2.514233 5.923195 7.634678 7.106515 8.518171 2.352681 4.472860 2.448514 1.550596 0.000000 1.267849 4.738001 3.874047 4.678107 5.212215 6.005770 2.469680 1.382317 1.540327 2.645270 3.812551 0.000000 2.855917 7.133672 2.430801 2.467449 5.742320 6.488348 4.943943 1.462915 3.850485 4.437444 5.892424 2.486713 0.000000 4.060449 1.259519 6.537009 7.874757 7.093273 8.038698 1.387628 4.695546 2.404675 2.446638 1.545099 3.639333 6.019518 0.000000 3.864833 8.244269 3.359391 3.141100 4.975999 5.754575 5.941320 2.533777 4.745820 5.445586 6.918397 3.529364 1.576784 7.091481 0.000000 3.677918 8.044060 4.679136 4.528881 3.728435 4.237715 5.682211 3.034108 4.614866 5.646611 6.970817 3.538398 2.566367 6.945053 1.517968 0.000000 4.055492 7.902962 1.406006 1.246722 7.099086 7.964541 5.925585 2.485778 4.845497 5.015749 6.488769 3.625262 1.525552 6.807412 2.509909 3.874275 0.000000 4.135911 7.793629 5.255942 5.623040 2.429719 3.681793 5.495192 3.374280 4.370762 5.375699 6.595983 3.740735 3.462816 6.674056 2.546904 1.417837 4.775223 0.000000 3.814920 8.438896 5.679469 5.059865 4.220067 3.771179 6.109212 3.959500 5.311529 6.543725 7.752846 4.129746 3.338920 7.462602 2.548502 1.416844 4.642251 2.444579 0.000000 4.648860 7.946440 6.589564 6.894694 1.398684 2.375140 5.748058 4.458706 4.869517 6.054835 7.053616 4.458375 4.668180 6.940471 3.841010 2.451424 6.073208 1.406352 2.821387 0.000000 4.375064 8.589987 6.942562 6.451075 3.730123 2.509268 6.347964 4.928058 5.740570 7.124335 8.157458 4.800639 4.586893 7.712357 3.851037 2.460379 5.978401 2.830751 1.413501 2.453929 0.000000 4.752566 8.346177 7.326061 7.243643 2.444190 1.414473 6.170302 5.128446 5.533935 6.898136 7.827760 4.936990 5.125704 7.458520 4.346077 2.828535 6.580459 2.443898 2.434768 1.419897 1.406370 0.000000 3.007581 4.171110 5.219260 6.497039 4.256384 5.645192 2.131192 2.843858 1.113316 2.205641 2.961746 2.139705 4.179419 3.014781 4.720672 4.335054 5.323034 3.771498 5.097310 4.097112 5.354457 4.899708 0.000000 4.391492 4.581103 4.333642 6.292496 6.004735 7.828413 3.301229 3.158193 2.230620 1.103677 2.225482 3.183187 4.554739 3.383366 5.335845 5.587811 5.064743 5.153961 6.661555 5.905203 7.270934 6.930198 2.419583 0.000000 3.714196 4.047120 3.815723 5.558551 7.046790 8.412749 2.881676 2.892946 2.199414 1.105196 2.189362 2.724354 4.153718 2.949634 5.378804 5.832852 4.449093 5.809605 6.703749 6.644911 7.451267 7.417730 3.072417 1.792863 0.000000 5.346333 2.947117 6.615108 8.415746 6.900618 8.499855 2.959389 5.087540 2.980347 2.219501 1.106181 4.476233 6.546073 2.168971 7.391939 7.318516 7.223316 6.735126 8.153624 7.066672 8.441315 7.931020 3.102474 2.457650 3.083201 0.000000 5.374103 2.773269 6.181433 7.967293 8.171712 9.593556 3.208804 5.136273 3.386512 2.235841 1.101317 4.582885 6.492571 2.181252 7.632917 7.838889 6.876139 7.548806 8.637807 8.089635 9.126010 8.865222 4.014866 2.829163 2.428273 1.781907 0.000000 2.479319 2.710982 6.346753 7.114280 6.135981 6.470024 1.021896 4.036704 2.176602 3.325835 3.341768 2.672111 5.084395 2.133787 6.051007 5.654195 6.166474 5.587844 5.840956 5.705552 5.962732 5.890006 2.714988 4.245594 3.710415 3.920321 4.128273 0.000000 2.362794 7.041105 3.261133 2.707258 6.056907 6.351668 4.872346 2.072198 4.047820 4.859096 6.180868 2.521268 1.104718 6.037768 2.190721 2.789274 2.144611 3.870960 3.075980 4.870157 4.274044 5.030452 4.475147 5.189216 4.547656 6.910665 6.785526 4.798808 0.000000 3.236970 5.984150 2.371486 3.968905 5.444293 6.911909 3.981941 1.021871 2.604829 2.650987 4.197249 2.091118 2.140347 4.754285 2.971088 3.599301 2.723329 3.677467 4.722915 4.823029 5.672766 5.707082 2.889221 2.489841 2.558515 4.722625 4.796716 4.532125 2.980537 0.000000 4.602699 8.553257 3.169381 3.468992 4.984113 6.218371 6.308665 2.807408 4.971078 5.428454 6.941705 3.994891 2.193422 7.341769 1.106451 2.171331 2.738707 2.675958 3.433251 4.069083 4.612104 4.856639 4.847982 5.100515 5.402338 7.320299 7.626639 6.575593 3.093206 2.853382 0.000000 4.550585 9.148523 3.741151 2.819131 5.794920 6.267757 6.859648 3.446493 5.737292 6.427473 7.905426 4.411525 2.174177 8.029621 1.105610 2.174815 2.655199 3.396308 2.735789 4.579977 4.120480 4.863071 5.780122 6.356203 6.251552 8.434712 8.571816 6.889207 2.499390 3.919271 1.784642 0.000000 4.559957 7.755024 4.926448 5.692326 2.637847 4.528749 5.542248 3.298181 4.262140 4.990315 6.248273 3.866984 3.606716 6.573053 2.776933 2.195014 4.732429 1.094968 3.447381 2.153725 3.925386 3.426633 3.603944 4.562896 5.464402 6.303178 7.162921 5.828676 4.271811 3.283942 2.477764 3.730211 0.000000 4.008616 8.863381 5.677839 4.626304 5.315653 4.671558 6.574414 4.281927 5.849788 7.034191 8.268979 4.497443 3.363732 7.927211 2.757200 2.180847 4.461869 3.439643 1.095614 3.916981 2.171568 3.424527 5.815375 7.235289 7.036746 8.783851 9.078515 6.241183 2.865740 5.121769 3.776472 2.562566 4.359981 0.000000 4.923576 9.119514 7.776665 7.056326 4.618571 2.792211 6.966179 5.796016 6.529646 7.971283 8.932505 5.555723 5.371408 8.341959 4.729537 3.453561 6.712583 3.927775 2.182455 3.449628 1.097024 2.177323 6.211576 8.208142 8.262614 9.252563 9.889087 6.445890 4.883231 6.612050 5.571718 4.836335 5.022385 2.502661 0.000000 5.527143 8.399380 0.995132 2.410826 8.341353 9.607531 6.750624 3.647912 5.635196 5.230417 6.633646 4.818939 3.296379 7.309077 4.129198 5.535651 1.975774 6.163031 6.498240 7.520390 7.807510 8.246215 6.172110 5.086539 4.489218 7.346511 6.764767 7.219034 4.033799 3.332125 3.883499 4.322710 5.809586 6.402271 8.611791 0.000000 6.058405 8.385598 8.304798 8.812141 0.993695 2.149833 6.490679 6.072607 5.837808 6.984378 7.678192 5.854638 6.517541 7.517901 5.767409 4.409694 7.926805 3.244046 4.634690 1.958570 3.850593 2.449859 4.859921 6.784191 7.781590 7.434576 8.766211 6.449760 6.714124 6.314444 5.873116 6.524659 3.600987 5.710926 4.561703 9.250300 0.000000 6.072324 9.205403 9.232229 9.004791 3.682709 0.986606 7.272944 6.928842 6.962184 8.427646 9.132401 6.494303 6.946600 8.521516 6.259712 4.756060 8.417908 4.436247 4.011599 3.234837 2.615985 2.006359 6.321734 8.567423 9.008437 9.173767 10.193851 6.799976 6.667152 7.567800 6.840049 6.659038 5.365979 4.747654 2.486326 10.156134 3.108525 0.000000 C14H16N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1595999999998 AuxInfo=1/0/N:19,10,21,11,15,18,16,9,13,22,20,14,12,17,7,8,6,5,2,1,3,4/CRV:1.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,22.1/rA:38O1O1OO1OONNCCCC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s1s8s9;s8;s2s7s11;s13;s15;s3s4s13;s16;s16;s5s18;s19;s6s20s21;s9;s10;s10;s11;s11;s7;s13;s8;s15;s15;s18;s19;s21;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2793477 0.1978288 0.1334076 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= 13530 NPrTT= 69888 LenC2= 11626 LenP2D= 36695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.44D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 239 240 240 240 240 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1102.13496925289 -1101.81542150450 0.319547748387 -1102.42566772804 -0.610246223543 -1102.40428062655 0.021387101489 -1102.56392965764 -0.159649031088 -1102.62828125514 -0.064351597504 -1102.63058879393 -0.002307538788 -1102.63100045170 -0.000411657764 -1102.63110580581 -0.000105354109 -1102.63111388285 -0.000008077043 -1102.63117100209 -0.000057119240 -1102.63117020004 0.000000802043 -1102.63117146247 -0.000001262424 -1102.63117148901 -0.000000026542 -1102.63117154250 -0.000000053491 -1102.63117154507 -0.000000002570 -1102.63117154522 -0.000000000151 -1102.63117154532 -0.000000000098 -1102.63117154528 0.000000000040 -1102.63117155 19 1.097605386890e+03 -6.168639906467e+03 2.173818139384e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227712. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 3.53D+02 8.47D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.26D+02 2.37D+00. 114 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 5.58D-01 7.77D-02. 114 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 3.89D-04 1.53D-03. 89 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 4.63D-08 2.27D-05. 10 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 4.75D-12 3.80D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.63D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 558 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.196 8.485 208.609 21.533 1.534 157.528 269.938 11.451 376.724 54.671 -6.261 342.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3618.100S 2017-11-22T22:25:11.000+01:00 -18.83754 -18.81597 -18.79513 -18.79124 -18.75083 -18.72627 -14.04668 -14.02068 -10.06133 -10.01755 -9.99566 -9.97934 -9.97856 -9.97484 -9.96609 -9.92844 -9.92667 -9.92557 -9.92293 -9.91403 -9.91330 -9.91308 -1.04158 -0.99636 -0.96806 -0.96614 -0.96251 -0.93881 -0.87064 -0.86004 -0.79093 -0.74403 -0.71924 -0.69765 -0.68732 -0.66922 -0.63183 -0.58701 -0.57958 -0.57461 -0.55826 -0.55228 -0.53727 -0.51486 -0.50859 -0.48289 -0.47020 -0.45633 -0.44316 -0.43878 -0.43578 -0.42065 -0.41044 -0.40459 -0.40279 -0.39629 -0.38730 -0.38214 -0.37909 -0.37065 -0.36675 -0.35831 -0.35409 -0.34925 -0.34600 -0.33444 -0.33317 -0.32861 -0.32296 -0.32030 -0.30726 -0.30096 -0.29760 -0.29096 -0.26591 -0.23435 -0.22512 -0.22374 -0.21091 -0.19466 -0.19420 -0.07800 -0.04471 -0.04058 -0.03190 -0.01431 0.00356 0.01063 0.04525 0.05990 0.07005 0.08051 0.08284 0.08615 0.09569 0.09805 0.10441 0.10575 0.10983 0.11679 0.12603 0.13158 0.13597 0.14555 0.14865 0.15071 0.16388 0.16596 0.17097 0.18360 0.18574 0.19258 0.19968 0.20668 0.21568 0.22511 0.22809 0.23499 0.24713 0.25520 0.26282 0.26549 0.26973 0.28314 0.28723 0.29464 0.30284 0.30728 0.31300 0.31594 0.32182 0.32889 0.33012 0.34469 0.34975 0.35378 0.35816 0.36085 0.36470 0.37076 0.38311 0.38647 0.38945 0.39324 0.40476 0.40857 0.41290 0.42221 0.43198 0.43619 0.44838 0.45275 0.46268 0.47381 0.47784 0.48502 0.50371 0.50987 0.51292 0.52810 0.54286 0.54595 0.55461 0.55854 0.57582 0.58238 0.60162 0.60632 0.63042 0.63868 0.64679 0.66352 0.68134 0.68633 0.70619 0.72071 0.72467 0.73823 0.74610 0.75475 0.76528 0.77076 0.78589 0.78919 0.79771 0.80821 0.81595 0.83030 0.83841 0.84597 0.85449 0.86232 0.87134 0.88547 0.90112 0.91276 0.92245 0.92665 0.93796 0.95228 0.95968 0.97642 1.01223 1.01856 1.03899 1.06674 1.07470 1.08127 1.10032 1.10997 1.12729 1.13839 1.15580 1.16766 1.18167 1.19631 1.24612 1.27224 1.30958 1.33890 1.37679 1.44309 1.51249 1.52739 1.59740 1.67360 1.68279 1.69533 1.70843 1.74349 22.27370 22.38469 22.41083 22.44856 22.52495 22.55204 22.56946 22.59170 22.61533 22.62726 22.64100 22.65733 22.69310 22.77274 31.48422 31.49944 41.42997 41.49491 41.51364 41.52116 41.54766 41.56486 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O O 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 H H -0.267761 -0.244933 -0.435272 -0.212278 -0.439939 -0.486252 -0.378418 -0.391240 -0.176936 -0.457053 -0.515776 0.228616 -0.140870 0.151535 -0.616181 0.591232 0.164533 -0.521225 -0.389735 0.172074 -0.330950 0.134004 0.271694 0.218263 0.241541 0.244706 0.252873 0.351537 0.311662 0.336622 0.221837 0.249613 0.251960 0.234062 0.222585 0.391874 0.386091 0.375906 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 O O N N C C C C C C C C C C C C C C -0.267761 -0.244933 -0.043398 -0.212278 -0.053848 -0.110346 -0.026882 -0.054618 0.094758 0.002752 -0.018196 0.228616 0.170792 0.151535 -0.144732 0.591232 0.164533 -0.269265 -0.155674 0.172074 -0.108364 0.134004 0.00000 -1.57917140e+00 9.20360575e-01 1.29369838e+00 1.76196423e+02 8.48527687e+00 2.08609344e+02 2.15332486e+01 1.53404443e+00 1.57527649e+02 -6.7161 0.0005 0.0007 0.0009 2.0417 6.1840 12.6108 19.3210 20.3963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1465 19.1579 20.2692 33.3400 46.5896 52.7690 74.7014 77.9181 108.5882 127.2320 153.9121 168.7270 199.2921 226.8017 267.1787 275.3197 277.5629 291.3294 292.3182 339.7296 359.5734 411.2463 434.4945 443.3630 455.7778 494.7401 503.5307 505.0666 519.7465 547.4083 557.5360 568.1249 582.6955 603.2552 605.6023 629.3970 651.4466 684.1678 688.9545 717.5078 738.2475 750.5337 767.2937 790.7219 818.5118 854.7760 864.0267 878.5378 889.6550 907.2716 916.4268 936.8400 975.3057 1001.9779 1013.0107 1042.8209 1071.7863 1080.1385 1096.6385 1119.5928 1143.9004 1149.7435 1154.8467 1181.4926 1190.3492 1200.0689 1234.5758 1242.5681 1253.5410 1263.5040 1271.0885 1275.9119 1289.6353 1292.5636 1300.2170 1311.1358 1317.2315 1324.1062 1333.0165 1381.6756 1409.0217 1454.7217 1466.0458 1471.3443 1474.5832 1493.5961 1505.7146 1611.5475 1612.5731 1632.1784 1669.7339 1672.5898 2925.1960 2997.2978 3010.0063 3015.7736 3045.3163 3064.4232 3075.5420 3099.4023 3122.7437 3146.9069 3152.5053 3522.1472 3525.3266 3550.3767 3564.5866 3624.4495 7.6791 5.3738 4.3500 8.7053 8.6354 5.6805 6.3427 6.7084 5.4330 7.1585 2.4452 5.7647 5.1627 5.1760 1.5151 4.2180 2.5861 5.2273 3.9912 4.2789 5.8125 4.2912 3.5102 3.6387 3.7021 1.1269 2.6183 3.4149 3.3825 2.4860 3.2734 5.1850 1.7585 1.8628 1.7273 3.8324 2.2566 3.4213 3.6606 3.7576 5.9395 5.4668 5.1309 1.4900 2.3055 2.3824 2.1326 2.7912 2.2991 2.5335 1.3863 3.5087 3.1572 2.5079 2.5055 2.0983 2.3759 2.3477 2.4847 1.6824 1.2578 1.8384 1.7401 1.4546 1.3293 1.3603 1.8680 1.9188 1.9317 1.4012 1.3431 2.5436 1.4590 1.3626 1.7768 1.4978 1.4950 1.5614 1.6984 2.1216 5.3397 1.0848 1.5992 1.7665 1.1003 1.8897 3.2720 7.1170 7.8303 6.7525 9.2501 9.1791 1.0824 1.0600 1.0589 1.0670 1.0867 1.1003 1.1034 1.1000 1.0879 1.0951 1.0936 1.0643 1.0648 1.0774 1.0785 1.0666 0.0007 0.0012 0.0011 0.0057 0.0110 0.0093 0.0209 0.0240 0.0377 0.0683 0.0341 0.0967 0.1208 0.1569 0.0637 0.1884 0.1174 0.2614 0.2009 0.2910 0.4428 0.4276 0.3904 0.4214 0.4531 0.1625 0.3911 0.5132 0.5384 0.4389 0.5995 0.9860 0.3518 0.3994 0.3732 0.8945 0.5642 0.9436 1.0237 1.1398 1.9072 1.8144 1.7798 0.5489 0.9101 1.0256 0.9380 1.2693 1.0721 1.2287 0.6860 1.8144 1.7695 1.4835 1.5148 1.3444 1.6080 1.6138 1.7605 1.2425 0.9697 1.4318 1.3673 1.1964 1.1098 1.1543 1.6775 1.7455 1.7884 1.3179 1.2785 2.4397 1.4297 1.3413 1.7698 1.5171 1.5284 1.6129 1.7781 2.3863 6.2460 1.3526 2.0252 2.2531 1.4096 2.4838 4.3706 10.8901 11.9969 10.5986 15.1946 15.1296 5.4568 5.6106 5.6522 5.7174 5.9376 6.0879 6.1493 6.2261 6.2507 6.3896 6.4035 7.7791 7.7971 8.0014 8.0743 8.2557 1.5513 1.5211 4.6296 3.4482 1.7109 0.4526 0.6694 3.9980 4.6125 0.3440 0.4781 0.2391 5.9956 15.0780 113.3926 10.2636 50.8304 6.9719 5.5731 7.3751 2.7920 11.6098 9.1123 13.3354 11.3308 133.6456 20.2174 13.6962 14.8758 11.8542 26.2785 8.1658 114.1754 97.9877 86.4502 48.8194 83.5413 32.2009 8.9908 0.2757 2.2456 4.5201 22.7393 47.7607 2.2812 15.4445 5.5545 29.3992 38.5096 7.5300 1.4721 11.9613 5.8953 6.8158 20.0268 4.0056 289.4483 44.6026 81.9676 4.5622 14.0600 16.6559 71.7053 56.8690 23.8690 10.3364 126.1417 57.0642 71.2460 32.5161 0.3128 132.9480 38.3816 13.4149 16.9282 4.7170 40.2760 40.4296 12.1104 50.5976 5.3249 8.2223 29.9653 33.5123 6.4620 188.0305 141.5981 28.1417 158.8260 2.7912 536.3582 215.9033 38.8997 24.0717 27.6521 12.1861 5.9922 11.0206 18.7442 17.0956 13.4693 13.1164 0.8481 38.5610 82.1634 27.7814 56.1998 65.5415 8 8 8 8 8 8 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 1 1 -0.07 0.00 0.06 -0.24 -0.23 0.06 -0.05 0.09 0.01 -0.05 0.06 0.00 0.30 -0.07 -0.12 0.17 -0.04 -0.05 -0.16 -0.08 0.10 0.00 0.08 0.01 -0.05 0.05 0.07 0.04 0.06 -0.06 -0.03 -0.02 -0.03 -0.04 0.04 0.04 -0.01 0.06 0.00 -0.16 -0.13 0.05 -0.02 0.04 -0.01 0.02 0.02 -0.01 -0.04 0.07 0.00 0.13 -0.01 -0.06 -0.06 0.04 0.02 0.18 -0.03 -0.07 -0.01 0.02 0.01 0.11 -0.01 -0.03 -0.05 0.14 0.17 0.12 0.18 -0.05 0.07 0.00 -0.17 -0.03 0.06 0.04 -0.01 -0.08 -0.13 -0.23 -0.12 0.14 0.00 0.06 0.00 0.03 0.11 -0.01 -0.02 0.04 -0.01 -0.03 0.02 -0.01 0.19 -0.02 -0.08 -0.15 0.07 0.06 -0.07 0.03 0.04 -0.07 0.09 0.02 0.33 -0.08 -0.12 0.13 -0.02 -0.03 0.03 0.11 -0.09 -0.07 -0.03 -0.03 -0.07 0.01 0.11 0.04 0.06 0.05 -0.05 0.10 0.14 0.17 -0.07 0.07 -0.05 0.02 -0.08 -0.02 0.03 -0.04 -0.08 -0.01 -0.07 -0.11 -0.09 0.02 -0.13 -0.12 0.02 -0.02 0.05 -0.07 0.00 0.05 -0.02 -0.08 -0.04 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