Gaussian 09 GINC-KIMIK2152 CBGUSER 000005300 EM64L-G09RevD.01 14-Apr-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 250.10149999999987 0 1 AuxInfo=1/0/N:18,16,14,12,13,11,15,17,8,10,9,5,3,2,4,6,7,1/CRV:8.3,10.2,16.1,17.1/rA:33OOOOOO1O1NNN2CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s2;s8s11;s3s11;s1s13;s1s4s12;s5s14;s6s8s9;s9;s11;s12;s13;s14;s15;s16;s16;s8;s2;s3;s4;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5258.inp" -scrdir="/scratch/" chk=000005300.chk nprocshared=12 mem=21GB #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 000005300 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 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 16 16 18 18 18 14 15 11 27 13 28 15 29 16 30 17 10 12 17 26 10 17 18 12 13 19 15 20 14 21 16 22 23 24 25 31 32 33 1.4327 1.4278 1.4293 0.9724 1.4222 0.9723 1.4258 0.9723 1.4159 0.9724 1.2354 1.2357 1.4488 1.3924 1.0136 1.4912 1.4036 1.4575 1.5333 1.5356 1.0969 1.538 1.0977 1.5355 1.0976 1.5259 1.0982 1.0974 1.0947 1.0941 1.0931 1.0941 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 11 13 15 16 12 12 17 10 10 17 7 2 2 2 12 12 13 8 8 8 11 11 15 3 3 3 11 11 14 1 1 1 13 13 16 1 1 1 4 4 12 5 5 5 14 14 24 6 6 8 9 9 9 31 31 32 1 2 3 4 5 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 15 27 28 29 30 17 26 26 17 18 18 9 12 13 19 13 19 19 11 15 20 15 20 20 11 14 21 14 21 21 13 16 22 16 22 22 4 12 23 12 23 23 14 24 25 24 25 25 8 9 9 31 32 33 32 33 33 112.7118 107.3663 107.6108 107.0861 107.6943 121.9403 117.2359 120.6195 120.1621 118.4587 121.3789 113.6058 109.2673 110.7316 105.7099 111.1027 110.5625 109.3343 110.307 111.0493 107.5461 110.7931 109.5332 107.5062 108.9286 111.4216 107.7408 111.6544 108.3725 108.5985 109.855 107.0863 108.6301 112.1376 110.7503 108.2496 110.8998 110.789 108.8763 109.076 107.3095 109.8225 108.5588 107.3115 108.9249 111.0183 112.0772 108.8158 121.9487 122.7187 115.3325 111.2575 109.1032 109.1024 108.6672 108.6682 110.0331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 14 27 27 27 28 28 28 29 29 29 30 30 30 17 17 17 26 26 26 12 12 26 26 17 18 10 10 18 18 10 10 10 17 17 17 2 2 2 13 13 13 19 19 19 2 2 2 12 12 12 19 19 19 8 8 8 11 11 11 20 20 20 3 3 3 11 11 11 21 21 21 1 1 1 13 13 13 22 22 22 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 11 11 11 13 13 13 15 15 15 16 16 16 12 12 12 12 12 12 17 17 17 17 10 10 17 17 17 17 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 13 16 22 4 12 23 12 13 19 11 14 21 1 12 23 14 24 25 11 15 20 11 15 20 6 9 6 9 7 7 6 8 6 8 31 32 33 31 32 33 8 15 20 8 15 20 8 15 20 3 14 21 3 14 21 3 14 21 1 4 23 1 4 23 1 4 23 1 16 22 1 16 22 1 16 22 5 24 25 5 24 25 5 24 25 62.1765 -175.8082 -59.1058 176.0549 -62.6682 58.2053 -177.2072 -54.5157 63.7917 58.1423 -178.2437 -59.2166 -83.4151 154.3053 35.3842 61.9888 -177.9491 -60.3036 89.2193 -147.5508 -30.1813 -85.6132 37.6167 154.9863 -0.0057 179.9136 174.6548 -5.426 -179.9905 -0.2014 179.7963 -0.1223 0.0135 -179.905 179.9779 60.0975 -60.1411 -0.2358 -120.1162 119.6453 -162.7276 73.8935 -44.5396 74.8029 -48.5761 -167.0092 -46.7845 -170.1635 71.4035 50.9415 -72.5338 167.899 172.5596 49.0842 -70.4829 -65.1381 171.3865 51.8193 -68.234 54.1123 171.4545 54.7163 177.0626 -65.5952 174.3722 -63.2815 54.0607 -176.7076 64.3357 -56.7062 -54.6557 -173.6125 65.3457 64.7779 -54.1788 -175.2207 58.9523 -58.775 179.3077 179.5263 61.799 -60.1183 -58.0011 -175.7283 62.3544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49251 LenC2= 8534 LenP2D= 27732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.77D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00295 0.00353 0.00560 0.00672 0.00893 0.00969 0.01044 0.01263 0.01385 0.01493 0.01510 0.01702 0.01837 0.03182 0.03212 0.04125 0.04332 0.04754 0.04827 0.04870 0.04904 0.05037 0.05212 0.05605 0.05806 0.05969 0.06048 0.06871 0.07030 0.07372 0.07617 0.07819 0.07970 0.09209 0.10787 0.11126 0.11672 0.13169 0.13831 0.15088 0.15676 0.15939 0.15971 0.16018 0.16026 0.16170 0.16526 0.16944 0.17317 0.18372 0.18836 0.19591 0.21132 0.22225 0.23122 0.24615 0.25052 0.26188 0.27009 0.28235 0.28667 0.28902 0.30230 0.30713 0.33892 0.33908 0.33947 0.34050 0.34233 0.34302 0.34325 0.34343 0.34402 0.34473 0.36779 0.37489 0.38674 0.39093 0.40921 0.41412 0.42096 0.43933 0.44718 0.45322 0.47313 0.52134 0.52689 0.52859 0.52913 0.53188 0.84054 0.87707 RFO step: Lambda=-1.22080610D-07. 1 2 0.00070956 0.00000040 0.00000041 0.00000014 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 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 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 2.79365 2.79460 2.77546 1.87974 2.80335 1.87091 2.70734 1.87232 2.77124 1.87221 2.38994 2.41700 2.77680 2.58219 1.94153 2.63790 2.75435 2.78199 2.92769 2.92688 2.09338 2.90987 2.09035 2.91938 2.09460 2.89597 2.10270 2.09687 2.08358 2.09563 2.07659 2.08562 2.08549 1.95966 1.85596 1.91340 1.90194 1.90235 2.12144 2.05945 2.07508 2.04118 2.13117 2.11071 1.98914 1.83963 1.90213 1.92659 1.97073 1.90227 1.92104 1.96164 1.89752 1.92724 1.89238 1.86874 1.91576 1.88352 1.85750 1.94167 1.94428 1.92056 1.91552 1.88313 1.87489 1.91840 1.96728 1.89052 1.92894 1.85309 1.92786 1.90101 1.89216 1.97637 1.91270 1.97738 1.82595 1.94187 1.90677 1.89614 1.91422 2.19774 2.09075 1.99465 1.87385 1.92059 1.91802 1.93442 1.93105 1.88623 1.09387 -3.06384 -0.96428 3.09936 -1.13591 0.96562 -2.91710 -0.79727 1.31447 1.45925 -2.73518 -0.64922 -0.91476 -2.98635 1.17037 1.18210 -3.02590 -0.96027 1.21582 -2.97231 -0.86961 -2.17713 -0.08208 2.02062 -0.14232 3.00951 -3.03037 0.12145 -3.13490 -0.01002 3.12450 -0.02664 -0.00059 3.13146 -3.12735 1.04901 -1.02609 -0.00313 -2.10996 2.09813 -2.99909 1.18607 -0.87988 1.20946 -0.88857 -2.95452 -0.93113 -3.02916 1.18808 0.89656 -1.13644 3.01818 2.93454 0.90154 -1.22703 -1.21857 3.03161 0.90305 -1.15499 0.86867 3.03369 0.98254 3.00620 -1.11198 3.01842 -1.24111 0.92390 -3.00800 1.20794 -0.93200 -0.95917 -3.02641 1.11683 1.17230 -0.89494 -3.03488 1.33649 -0.69150 -2.77921 -2.87464 1.38056 -0.70716 -0.75638 -2.78437 1.41110 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00004 0.00001 0.00002 0.00000 0.00015 -0.00009 -0.00003 0.00001 0.00000 0.00004 -0.00003 -0.00005 0.00004 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00004 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00008 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00005 0.00008 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -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 -0.00001 -0.00001 -0.00002 0.00001 0.00001 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 -0.00006 -0.00002 -0.00019 0.00004 -0.00007 0.00003 0.00008 0.00008 0.00003 0.00004 0.00012 -0.00018 -0.00008 -0.00001 -0.00003 0.00024 -0.00008 -0.00011 0.00018 0.00018 0.00004 0.00000 -0.00002 0.00000 0.00003 0.00016 0.00003 0.00003 0.00000 0.00002 0.00002 0.00001 0.00003 0.00009 0.00011 0.00015 -0.00018 0.00002 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0.00024 0.00047 0.00043 0.00058 0.00039 0.00035 0.00050 0.00036 0.00032 0.00046 0.00069 0.00073 0.00073 0.00084 0.00088 0.00087 0.00068 0.00072 0.00071 -0.00001 -0.00004 0.00004 0.00001 0.00003 0.00001 0.00008 -0.00001 0.00003 -0.00001 0.00009 -0.00005 -0.00005 0.00000 0.00004 0.00001 -0.00004 -0.00006 0.00006 -0.00007 -0.00002 0.00001 0.00003 0.00006 -0.00003 -0.00006 -0.00003 -0.00006 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00007 0.00007 -0.00008 -0.00011 0.00002 0.00025 -0.00029 -0.00007 0.00014 -0.00007 -0.00007 -0.00004 0.00002 0.00003 -0.00003 0.00003 -0.00010 0.00005 0.00023 -0.00012 0.00011 -0.00005 -0.00012 -0.00006 0.00004 -0.00003 -0.00004 -0.00002 0.00009 -0.00005 -0.00008 0.00002 -0.00001 -0.00002 0.00003 0.00006 -0.00007 0.00007 0.00011 -0.00016 -0.00005 0.00010 -0.00003 0.00002 0.00003 0.00003 -0.00003 -0.00002 -0.00009 -0.00016 0.00026 0.00000 0.00007 -0.00002 -0.00012 0.00008 0.00000 0.00000 -0.00007 0.00001 0.00027 0.00008 0.00031 0.00012 0.00018 0.00025 -0.00144 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0.00008 0.00014 0.00005 0.00013 0.00009 -0.00005 -0.00014 -0.00007 0.00032 -0.00009 0.00007 -0.00017 -0.00018 0.00004 0.00004 -0.00022 0.00008 0.00004 -0.00006 0.00011 0.00009 0.00000 0.00003 -0.00011 -0.00003 0.00002 -0.00018 0.00005 0.00017 -0.00005 -0.00002 0.00002 0.00005 0.00001 0.00004 -0.00008 -0.00008 0.00006 -0.00007 -0.00021 0.00028 -0.00001 0.00013 0.00000 -0.00011 0.00005 -0.00006 -0.00035 -0.00043 -0.00039 0.00018 0.00004 0.00021 0.00104 0.00107 0.00113 -0.00129 -0.00133 -0.00129 0.00192 0.00198 0.00201 0.00150 0.00143 0.00154 0.00002 -0.00005 -0.00002 0.00013 0.00006 0.00009 0.00008 0.00008 -0.00005 -0.00004 -0.00054 -0.00037 0.00061 0.00061 0.00044 0.00044 0.00067 0.00073 0.00072 0.00084 0.00091 0.00090 -0.00012 -0.00009 0.00005 -0.00028 -0.00025 -0.00011 -0.00006 -0.00003 0.00011 -0.00028 -0.00006 -0.00019 -0.00017 0.00005 -0.00008 -0.00043 -0.00021 -0.00034 -0.00004 -0.00025 -0.00030 0.00019 -0.00002 -0.00006 -0.00010 -0.00031 -0.00035 0.00035 0.00036 0.00042 0.00029 0.00029 0.00036 0.00032 0.00033 0.00039 0.00015 0.00015 0.00017 0.00019 0.00020 0.00022 0.00009 0.00010 0.00012 2.79357 2.79454 2.77531 1.87978 2.80331 1.87095 2.70751 1.87238 2.77130 1.87224 2.39016 2.41677 2.77668 2.58217 1.94154 2.63814 2.75422 2.78182 2.92792 2.92698 2.09340 2.90988 2.09036 2.91944 2.09461 2.89607 2.10269 2.09685 2.08358 2.09563 2.07661 2.08564 2.08551 1.95982 1.85614 1.91347 1.90165 1.90238 2.12166 2.05940 2.07493 2.04121 2.13107 2.11079 1.98928 1.83968 1.90226 1.92668 1.97067 1.90214 1.92097 1.96196 1.89743 1.92731 1.89222 1.86856 1.91580 1.88356 1.85728 1.94175 1.94432 1.92050 1.91564 1.88322 1.87490 1.91844 1.96717 1.89050 1.92896 1.85291 1.92792 1.90118 1.89210 1.97635 1.91272 1.97743 1.82596 1.94191 1.90669 1.89606 1.91429 2.19767 2.09053 1.99493 1.87384 1.92072 1.91802 1.93431 1.93110 1.88617 1.09352 -3.06428 -0.96467 3.09954 -1.13587 0.96582 -2.91607 -0.79620 1.31560 1.45797 -2.73651 -0.65051 -0.91283 -2.98436 1.17238 1.18359 -3.02447 -0.95874 1.21584 -2.97236 -0.86963 -2.17700 -0.08201 2.02072 -0.14224 3.00959 -3.03042 0.12141 -3.13544 -0.01039 3.12511 -0.02604 -0.00015 3.13189 -3.12668 1.04974 -1.02537 -0.00228 -2.10905 2.09904 -2.99920 1.18598 -0.87983 1.20918 -0.88882 -2.95463 -0.93118 -3.02919 1.18819 0.89628 -1.13650 3.01799 2.93437 0.90159 -1.22711 -1.21900 3.03140 0.90271 -1.15503 0.86842 3.03339 0.98273 3.00618 -1.11204 3.01832 -1.24142 0.92355 -3.00765 1.20830 -0.93158 -0.95888 -3.02612 1.11719 1.17262 -0.89461 -3.03449 1.33663 -0.69135 -2.77904 -2.87445 1.38075 -0.70694 -0.75629 -2.78427 1.41122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000020 0.002774 0.000710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.297427e-07 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 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 16 16 18 18 18 14 15 11 27 13 28 15 29 16 30 17 10 12 17 26 10 17 18 12 13 19 15 20 14 21 16 22 23 24 25 31 32 33 1.4783 1.4788 1.4687 0.9947 1.4835 0.99 1.4327 0.9908 1.4665 0.9907 1.2647 1.279 1.4694 1.3664 1.0274 1.3959 1.4575 1.4722 1.5493 1.5488 1.1078 1.5398 1.1062 1.5449 1.1084 1.5325 1.1127 1.1096 1.1026 1.109 1.0989 1.1037 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 14 11 13 15 16 12 12 17 10 10 17 7 2 2 2 12 12 13 8 8 8 11 11 15 3 3 3 11 11 14 1 1 1 13 13 16 1 1 1 4 4 12 5 5 5 14 14 24 6 6 8 9 9 9 31 31 32 1 2 3 4 5 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 15 27 28 29 30 17 26 26 17 18 18 9 12 13 19 13 19 19 11 15 20 15 20 20 11 14 21 14 21 21 13 16 22 16 22 22 4 12 23 12 23 23 14 24 25 24 25 25 8 9 9 31 32 33 32 33 33 112.28 106.3389 109.6298 108.9732 108.9966 121.5498 117.9977 118.8932 116.9512 122.1071 120.9346 113.9694 105.403 108.9842 110.3854 112.9144 108.9922 110.0674 112.3935 108.7198 110.4228 108.4257 107.0708 109.7649 107.9179 106.4272 111.2494 111.3989 110.0398 109.7514 107.8955 107.4235 109.9164 112.7171 108.319 110.5198 106.1742 110.4584 108.9199 108.4126 113.2378 109.5898 113.2953 104.6191 111.261 109.2501 108.6408 109.6769 125.9214 119.7909 114.2851 107.3635 110.0416 109.8945 110.8341 110.6408 108.0728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 15 14 14 14 27 27 27 28 28 28 29 29 29 30 30 30 17 17 17 26 26 26 12 12 26 26 17 18 10 10 18 18 10 10 10 17 17 17 2 2 2 13 13 13 19 19 19 2 2 2 12 12 12 19 19 19 8 8 8 11 11 11 20 20 20 3 3 3 11 11 11 21 21 21 1 1 1 13 13 13 22 22 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 15 15 15 11 11 11 13 13 13 15 15 15 16 16 16 12 12 12 12 12 12 17 17 17 17 10 10 17 17 17 17 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 13 16 22 4 12 23 12 13 19 11 14 21 1 12 23 14 24 25 11 15 20 11 15 20 6 9 6 9 7 7 6 8 6 8 31 32 33 31 32 33 8 15 20 8 15 20 8 15 20 3 14 21 3 14 21 3 14 21 1 4 23 1 4 23 1 4 23 1 16 22 1 16 22 1 16 22 5 24 25 5 24 25 5 24 62.6742 -175.5453 -55.2493 177.5805 -65.083 55.3257 -167.1378 -45.6801 75.3138 83.6091 -156.7142 -37.1978 -52.4117 -171.1051 67.0573 67.7291 -173.3715 -55.0195 69.6611 -170.3009 -49.825 -124.7405 -4.7026 115.7733 -8.1544 172.432 -173.6276 6.9588 -179.6166 -0.5742 179.0206 -1.5265 -0.0337 179.4192 -179.184 60.1036 -58.7906 -0.1792 -120.8916 120.2142 -171.835 67.9567 -50.4135 69.297 -50.9113 -169.2815 -53.3496 -173.5579 68.0718 51.3693 -65.1132 172.9292 168.1368 51.6542 -70.3034 -69.8188 173.6987 51.7411 -66.1759 49.7714 173.8174 56.2953 172.2425 -63.7115 172.9426 -71.1102 52.9358 -172.3456 69.21 -53.3995 -54.9564 -173.4008 63.9897 67.1679 -51.2764 -173.886 76.5752 -39.62 -159.2373 -164.7047 79.1002 -40.5171 -43.3375 -159.5327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.10149999999987 AuxInfo=1/0/N:18,16,14,12,13,11,15,17,8,10,9,5,3,2,4,6,7,1/CRV:8.3,10.2,16.1,17.1/rA:33OOOOOO1O1NNN2CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s2;s8s11;s3s11;s1s13;s1s4s12;s5s14;s6s8s9;s9;s11;s12;s13;s14;s15;s16;s16;s8;s2;s3;s4;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.607225 0.000000 3.686456 2.755907 0.000000 2.350348 4.324721 5.543415 0.000000 2.743929 5.347378 4.285098 4.821910 0.000000 5.090574 4.255593 5.622441 4.400280 7.704167 0.000000 6.051933 7.494432 7.338901 5.844326 7.981579 4.601535 0.000000 2.975106 3.668264 4.388246 2.807168 5.557396 2.298984 3.977828 0.000000 5.168786 5.698714 6.175977 4.697544 7.569524 2.317501 2.286185 2.362487 0.000000 4.910241 6.293473 6.281413 4.728683 7.007062 3.657697 1.235729 2.748826 1.491234 0.000000 2.886036 1.429286 2.407838 3.771230 4.927364 3.457052 6.127822 2.447784 4.469984 4.937932 0.000000 2.441893 2.416605 3.764254 2.414908 5.053863 2.818380 5.422526 1.448774 3.722194 4.190004 1.533254 0.000000 2.429927 2.440267 1.422195 4.202299 3.764571 4.666001 6.238843 3.095263 5.068656 5.114046 1.535623 2.530699 0.000000 1.432663 3.079122 2.444482 3.637489 2.389290 5.544648 6.776747 3.629076 5.817877 5.643237 2.540873 2.907557 1.535486 0.000000 1.427810 3.052579 4.164952 1.425833 4.041609 4.203833 6.073896 2.462711 4.758479 4.866651 2.527945 1.537984 2.884803 2.381331 0.000000 2.380254 4.490042 3.007696 4.722151 1.415943 6.794157 7.200867 4.730693 6.679903 6.205020 3.900210 4.302908 2.540085 1.525927 3.689177 0.000000 4.365516 4.397925 5.291730 3.852117 6.932107 1.235375 3.570222 1.392387 1.403623 2.509444 3.286703 2.484367 4.171472 4.944069 3.716756 6.039914 0.000000 6.608153 6.769280 7.346032 5.978846 9.018286 2.837687 2.684750 3.724557 1.457499 2.533675 5.638020 4.974432 6.353654 7.216000 6.107677 8.092543 2.494978 0.000000 3.841616 2.023625 2.698236 4.574365 5.838683 3.023640 5.897467 2.617754 4.130299 4.786357 1.096900 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4.449918 3.320687 0.990042 6.201980 5.011705 4.989867 7.732277 4.750666 6.150509 6.663512 2.826894 4.274844 2.041482 3.267961 4.881539 3.735996 5.106101 6.984601 2.769832 4.966673 2.306654 3.559256 5.054926 4.234104 3.157200 5.362464 2.764334 0.000000 2.442624 4.837272 5.988592 0.990787 4.851641 5.761244 5.995588 3.595504 5.494034 4.977227 4.471234 3.277212 4.678363 3.833867 1.989268 4.698382 4.871597 6.927928 5.370442 3.680716 4.949257 4.071877 2.445431 4.622337 5.726462 3.098206 5.611948 6.709220 0.000000 3.561725 5.162313 4.136516 5.602061 0.990731 8.083519 9.135808 6.334483 8.391853 8.102020 5.185856 5.629807 4.064121 2.755985 4.674695 2.019398 7.524924 9.738305 6.128962 6.470405 4.589353 2.526441 4.501643 2.876604 2.374128 6.242775 4.976346 5.004979 5.300961 0.000000 6.776992 6.527591 7.031090 6.384876 9.399409 2.330343 3.766072 3.906811 2.083364 3.382329 5.359473 4.961762 6.104459 7.198141 6.292370 8.101952 2.557319 1.098886 4.650582 4.973061 5.551469 7.909519 7.113949 7.755238 8.337958 4.391699 7.078829 6.708055 7.290279 9.903613 0.000000 6.947857 7.464465 7.450984 6.778926 9.318353 3.611841 2.701536 4.366283 2.121078 2.823329 6.110690 5.693452 6.458217 7.426344 6.795819 8.030850 3.275252 1.103660 5.540495 5.997109 5.652583 8.315443 7.768560 7.463456 8.270987 4.507544 7.961910 7.109360 7.553555 9.961165 1.813370 0.000000 7.171747 7.616653 8.206784 6.409849 9.888670 3.603719 2.690356 4.366704 2.119178 2.812409 6.410523 5.639925 7.069339 7.895107 6.702198 8.712496 3.269547 1.103594 5.933836 5.674746 6.452927 8.677012 7.630502 8.201108 9.119199 4.469781 8.285420 8.010678 7.218059 10.507851 1.811204 1.786529 0.000000 0.6043026 0.2353313 0.2136926 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= 204 204 204 205 205 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49251 LenC2= 8540 LenP2D= 27682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.97D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1002.94154054605 -1002.89683044706 0.044710098983 -1000.40148179668 2.495348650383 -1000.40162241290 -0.000140616217 -997.369264097022 3.032358315877 -997.175085217323 0.194178879698 -969.799923930907 27.375161286417 -1000.99489222212 -31.194968291215 -1002.74056549931 -1.745673277189 -1003.15668843973 -0.416122940422 -1003.34891161389 -0.192223174157 -1003.37141150257 -0.022499888677 -1003.37657083618 -0.005159333611 -1003.37736170507 -0.000790868887 -1003.37757323850 -0.000211533439 -1003.37763265322 -0.000059414711 -1003.37778807884 -0.000155425629 -1003.37783887890 -0.000050800055 -1003.37784900754 -0.000010128641 -1003.37785075274 -0.000001745194 -1003.37785101153 -0.000000258790 -1003.37785103229 -0.000000020760 -1003.37785103439 -0.000000002102 -1003.37785103455 -0.000000000159 -1003.37785103453 0.000000000020 -1003.37785103 25 1.000154769956e+03 -5.323742932673e+03 1.835650440357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250284646. IVT= 154696 IEndB= 154696 NGot= 2818572288 MDV= 2572984503 LenX= 2572984503 LenY= 2572939962 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.98625136e-01 1.13815163e+00 8.32756559e-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 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010085217 -0.029100136 -0.001355063 0.008018327 0.007960834 -0.027204476 0.031945538 0.007832886 0.007170819 -0.011988446 -0.002865550 0.010198070 0.009903661 -0.030955888 -0.013335082 -0.014946519 0.040440950 -0.005320182 -0.024840851 -0.014577591 0.008755643 -0.010907307 -0.005762964 0.009561219 -0.013148522 -0.027097673 0.009024980 0.028928640 0.035001134 -0.013325278 -0.005121822 -0.002385195 0.001730697 -0.006669370 0.007498343 -0.009652851 -0.017067978 -0.009519456 -0.011892649 0.008651837 0.005383710 0.023031126 -0.009262339 0.020415561 -0.010348328 -0.007771122 0.007457781 0.006187877 0.042568862 -0.028315057 -0.005877718 -0.002296849 0.001672010 0.000189683 -0.013868150 -0.004257882 0.006150908 0.000009872 0.005646794 0.000815519 -0.007914189 -0.009729214 -0.001702168 0.006407022 0.010853856 -0.001771970 0.009352955 0.011614072 0.003628773 -0.004281577 -0.003708334 -0.000002228 -0.001332469 0.009579929 0.010802307 -0.003659299 -0.010936981 -0.001690199 0.012963842 0.005870494 0.010702211 -0.007424205 0.007247064 0.015859979 0.006814099 -0.008219807 -0.013469461 0.013170657 0.006390725 -0.008847684 0.005347110 0.004107451 -0.002328686 -0.005170271 -0.003213178 0.005362672 -0.006325920 -0.004328688 -0.001048459 0.042568862 0.013547941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1003.40996060853 -1003.41003616011 -0.000075551583 -1003.41003552666 0.000000633457 -1003.41003647657 -0.000000949913 -1003.41003735546 -0.000000878891 -1003.41003796899 -0.000000613523 -1003.41003797094 -0.000000001952 -1003.41003797264 -0.000000001700 -1003.41003797263 0.000000000012 -1003.41003797265 -0.000000000024 -1003.41003797 10 9.991559038734e+02 -5.306377527874e+03 1.827670368905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250284646. IVT= 154696 IEndB= 154696 NGot= 2818572288 MDV= 2572984503 LenX= 2572984503 LenY= 2572939962 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.802818 -18.801595 -18.790717 -18.785043 -18.773992 -18.765178 -18.761659 -14.131857 -14.090741 -14.043562 -10.053122 -10.018459 -9.981095 -9.972287 -9.970842 -9.966386 -9.952605 -9.943736 -1.066895 -0.995702 -0.986799 -0.971818 -0.940140 -0.937992 -0.926088 -0.893333 -0.865885 -0.735576 -0.725323 -0.697014 -0.653122 -0.629998 -0.607642 -0.573182 -0.556359 -0.529662 -0.505603 -0.498076 -0.490907 -0.477461 -0.474983 -0.460173 -0.456584 -0.454944 -0.431514 -0.412129 -0.410648 -0.403387 -0.388885 -0.386164 -0.377219 -0.376945 -0.367266 -0.365207 -0.359200 -0.349364 -0.322017 -0.314457 -0.305710 -0.303170 -0.281142 -0.273446 -0.262951 -0.257502 -0.249361 -0.242224 -0.237567 -0.225084 -0.220719 -0.206874 -0.122705 -0.017025 -0.008717 0.032639 0.033478 0.043839 0.052620 0.067551 0.073885 0.084952 0.094166 0.096024 0.101803 0.108956 0.113356 0.117381 0.127337 0.128782 0.133870 0.140770 0.145873 0.158811 0.160870 0.169321 0.176598 0.183226 0.194377 0.195379 0.203019 0.208937 0.217174 0.225003 0.230112 0.241800 0.261419 0.273439 0.288822 0.301426 0.305921 0.316156 0.322778 0.326782 0.340507 0.352383 0.356406 0.371947 0.377033 0.387303 0.399100 0.405356 0.416791 0.420978 0.443293 0.449248 0.455045 0.464102 0.469510 0.488916 0.502844 0.528239 0.543879 0.553815 0.581530 0.597292 0.601690 0.605861 0.620527 0.633194 0.637266 0.655125 0.682706 0.697666 0.708744 0.725467 0.746581 0.758425 0.765878 0.789141 0.797213 0.814803 0.816988 0.827269 0.836799 0.854277 0.855669 0.876522 0.890633 0.902291 0.908933 0.920470 0.935994 0.944417 0.971783 0.993837 1.007479 1.019785 1.031648 1.045303 1.056429 1.065584 1.092953 1.105578 1.114023 1.135709 1.148021 1.164602 1.194889 1.221689 1.237851 1.256830 1.287176 1.334614 1.379015 1.406192 1.517762 1.635058 1.649775 1.661937 1.673668 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13243 0.85927 0.94779 0.91746 1.20344 1.10520 1.09358 0.36248 0.35085 0.28731 1.13234 0.85948 0.94224 0.92681 1.10180 1.19483 1.14486 0.32832 0.42392 0.39619 1.13235 0.85948 0.94195 0.92584 1.13957 1.24923 1.04677 0.42321 0.46975 0.27738 1.13231 0.85947 0.94436 0.90638 1.15952 1.14818 1.14639 0.41529 0.35579 0.36748 1.13238 0.85946 0.95011 0.90502 1.00659 1.15134 1.27354 0.24349 0.41647 0.48183 1.13252 0.85919 0.97268 0.85892 1.26844 1.03173 1.08081 0.44114 0.24368 0.39238 1.13274 0.85887 0.99141 0.93161 1.07493 1.17034 1.04771 0.28849 0.36344 0.38226 1.15909 0.83119 0.81935 0.73232 0.97925 1.01908 1.13415 0.16241 0.19066 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0.50137 0.22372 0.50565 0.24064 0.50526 0.23617 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 O O O O O O O N N N C C C C C C C C H H H H H H H H H H H H H H H -0.259818 -0.450793 -0.465525 -0.435154 -0.420221 -0.281498 -0.241788 -0.411999 -0.165678 0.044301 -0.172582 -0.044135 -0.191410 0.011619 -0.165900 -0.387661 0.325136 -0.626298 0.286137 0.300264 0.237054 0.219396 0.247142 0.234988 0.215278 0.385445 0.359901 0.360506 0.373289 0.332825 0.274904 0.253708 0.258566 0.00000 7.42180991e-01 9.37614345e-01 1.07530031e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8864 2.3832 2.7331 4.0876 -102.0195 -126.3346 -93.9056 2.3781 -2.1767 3.8723 5.4004 -18.9147 13.5143 2.3781 -2.1767 3.8723 -1.6082 8.2863 19.4945 10.3477 63.0224 11.7543 12.1704 -6.3249 11.5702 12.0030 -4035.5006 -1398.7348 -744.1035 -64.8851 -116.0881 30.3528 -19.1756 -68.3269 22.5813 -1243.9645 -853.1252 -307.6838 -26.7468 11.1898 -7.0676 0 -1003.410038 6.331E-9 4.327E-5 4.0150709,-14.062591,10.04752,1.7680751,-1.6183051,2.8789639 C01 [X(C8H15N3O7)] 0.742181 0.9376143 1.0753003 @ -0.000000228 0.000004308 -0.000000403 -0.000031909 -0.000009877 0.000007385 0.000018224 0.000000918 -0.000001913 -0.000044648 -0.000000035 -0.000034939 -0.000002769 0.000004400 -0.000035876 -0.000024689 0.000139208 0.000046932 0.000089678 0.000025149 -0.000011807 0.000053270 0.000074961 -0.000016637 0.000004450 0.000110594 0.000024376 -0.000124131 -0.000073101 0.000019492 0.000080323 0.000048141 0.000001628 -0.000084994 -0.000074407 -0.000018713 -0.000052756 -0.000012082 0.000016325 0.000035287 -0.000016039 -0.000021238 0.000063145 0.000032687 0.000039173 -0.000017051 -0.000000193 0.000021754 -0.000015424 -0.000244054 -0.000051288 0.000040580 -0.000012908 -0.000045450 -0.000008472 -0.000002815 -0.000013695 0.000004916 0.000011623 0.000009009 0.000006770 0.000005652 -0.000002586 -0.000010378 -0.000000006 0.000004717 -0.000018872 -0.000009374 -0.000004246 0.000004253 0.000002759 0.000012918 0.000001186 0.000019514 -0.000003221 0.000001570 -0.000005031 -0.000001895 0.000017593 0.000002907 -0.000003444 -0.000006984 0.000014455 0.000002500 0.000013166 -0.000021547 0.000019913 0.000015322 -0.000007302 0.000028451 0.000002755 -0.000003292 0.000002407 -0.000006498 0.000008101 0.000009294 -0.000002685 -0.000013315 0.000001079 250.10149999999987 AuxInfo=1/0/N:18,16,14,12,13,11,15,17,8,10,9,5,3,2,4,6,7,1/CRV:8.3,10.2,16.1,17.1/rA:33OOOOOO1O1NNN2CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s2;s8s11;s3s11;s1s13;s1s4s12;s5s14;s6s8s9;s9;s11;s12;s13;s14;s15;s16;s16;s8;s2;s3;s4;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000005300 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C8H15N3O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.10149999999987 0 1 AuxInfo=1/0/N:18,16,14,12,13,11,15,17,8,10,9,5,3,2,4,6,7,1/CRV:8.3,10.2,16.1,17.1/rA:33OOOOOO1O1NNN2CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s2;s8s11;s3s11;s1s13;s1s4s12;s5s14;s6s8s9;s9;s11;s12;s13;s14;s15;s16;s16;s8;s2;s3;s4;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7821.inp" -scrdir="/scratch/" chk=000005300-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005300 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 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000418 0.000095 0.103995 0.026217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.095403e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1476.1412397312 210 492 210 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.10149999999987 AuxInfo=1/0/N:18,16,14,12,13,11,15,17,8,10,9,5,3,2,4,6,7,1/CRV:8.3,10.2,16.1,17.1/rA:33OOOOOO1O1NNN2CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s2;s8s11;s3s11;s1s13;s1s4s12;s5s14;s6s8s9;s9;s11;s12;s13;s14;s15;s16;s16;s8;s2;s3;s4;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.507361 0.000000 3.717732 2.763852 0.000000 2.328055 4.231704 5.563518 0.000000 3.074094 5.296268 4.203176 5.172997 0.000000 5.044496 4.223577 5.142146 4.801773 7.726943 0.000000 5.961868 7.625904 7.759110 5.453709 8.352158 4.598179 0.000000 2.948092 3.728948 4.521899 2.722511 5.846520 2.343997 3.930250 0.000000 5.105982 5.810590 6.240254 4.682174 7.783538 2.357025 2.243907 2.372717 0.000000 4.818577 6.356856 6.626950 4.345207 7.379470 3.588113 1.279020 2.652403 1.395919 0.000000 2.881706 1.468710 2.452209 3.758736 5.056770 3.172728 6.283019 2.508782 4.502461 5.033954 0.000000 2.479906 2.401266 3.843849 2.411892 5.345269 2.890775 5.384828 1.469421 3.756365 4.106484 1.549267 0.000000 2.444516 2.456830 1.483466 4.201814 3.858314 4.218703 6.448632 3.141051 5.018873 5.278524 1.548836 2.582186 0.000000 1.478334 3.004323 2.425593 3.670363 2.505309 5.328560 6.874141 3.673189 5.787177 5.721071 2.555690 2.988897 1.544871 0.000000 1.478839 2.910717 4.193207 1.432662 4.375610 4.379363 5.934831 2.445948 4.775891 4.708712 2.505871 1.539838 2.916447 2.455640 0.000000 2.427079 4.443159 3.021460 4.746708 1.466478 6.477382 7.339995 4.766370 6.600019 6.335034 3.927780 4.385787 2.561967 1.532481 3.773543 0.000000 4.269296 4.395973 5.125273 3.959439 7.047206 1.264702 3.567512 1.366435 1.457537 2.432549 3.153855 2.475386 3.935482 4.806142 3.742401 5.849322 0.000000 6.535775 6.861976 7.237169 6.093634 9.143072 2.847464 2.699145 3.741545 1.472168 2.510055 5.591666 5.015537 6.169899 7.106808 6.170526 7.894738 2.549072 0.000000 3.858518 2.125494 2.784150 4.566532 5.982500 2.498226 6.177792 2.709768 4.190963 4.989265 1.107766 2.178171 2.191683 3.512810 3.466361 4.736738 2.840356 5.047600 0.000000 3.431490 2.518118 4.576519 2.759551 6.275683 2.831371 5.838842 2.125365 4.066019 4.594339 2.151739 1.106168 3.500505 3.935124 2.178693 5.398828 2.734956 5.168958 2.526073 0.000000 2.750084 3.416798 2.149684 4.451158 4.179890 3.996834 5.677574 2.927858 4.404497 4.598825 2.191815 2.920516 1.108417 2.184620 3.394663 2.747358 3.562458 5.510014 2.481036 3.924018 0.000000 2.131729 2.672731 2.589073 3.972876 2.668469 5.862350 7.818689 4.357448 6.604824 6.623319 2.812381 3.345767 2.169171 1.112700 2.679921 2.186789 5.488180 7.911555 3.837559 4.075691 3.089435 0.000000 2.117157 2.571127 4.260873 2.130305 4.430944 5.035746 7.020199 3.406370 5.756488 5.785590 2.767616 2.179015 3.267325 2.663656 1.109617 4.044409 4.604728 7.100013 3.797860 2.467841 4.015778 2.404221 0.000000 2.506079 5.082187 3.687990 4.683785 2.045102 6.387915 6.584949 4.558102 6.127433 5.691498 4.292224 4.518530 2.960791 2.162948 3.954255 1.102584 5.602431 7.416512 5.008524 5.598649 2.742088 3.070509 4.480632 0.000000 3.360428 4.628827 2.574913 5.682782 2.135360 6.733699 7.890645 5.328270 7.031538 6.905925 4.154358 4.939786 2.650688 2.159790 4.583760 1.108957 6.252462 8.216413 4.801146 5.930317 2.800504 2.650753 4.793384 1.808008 0.000000 2.762443 4.465699 5.061030 2.371481 5.634521 3.236414 3.437187 1.027411 2.502929 2.202753 3.288972 2.152252 3.598177 3.787523 2.509038 4.677556 2.068665 3.972919 3.644840 2.860122 3.273658 4.567775 3.595816 4.287766 5.380857 0.000000 3.991475 0.994715 2.220697 5.080552 5.229388 4.828469 8.273510 4.467346 6.458378 7.024739 1.992122 3.253877 2.485145 3.123585 3.693144 4.369901 5.071178 7.453691 2.458158 3.479847 3.496389 2.690610 3.325326 5.130827 4.329602 5.195929 0.000000 4.449918 3.320687 0.990042 6.201979 5.011705 4.989867 7.732277 4.750666 6.150509 6.663512 2.826894 4.274844 2.041481 3.267960 4.881539 3.735995 5.106101 6.984601 2.769831 4.966672 2.306654 3.559256 5.054926 4.234104 3.157200 5.362464 2.764334 0.000000 2.442624 4.837272 5.988591 0.990786 4.851641 5.761243 5.995587 3.595503 5.494034 4.977226 4.471234 3.277212 4.678363 3.833867 1.989268 4.698382 4.871597 6.927927 5.370442 3.680716 4.949257 4.071876 2.445431 4.622337 5.726462 3.098206 5.611948 6.709220 0.000000 3.561726 5.162313 4.136516 5.602061 0.990731 8.083519 9.135809 6.334483 8.391854 8.102020 5.185856 5.629808 4.064122 2.755985 4.674695 2.019399 7.524924 9.738305 6.128962 6.470406 4.589354 2.526441 4.501643 2.876604 2.374128 6.242776 4.976346 5.004979 5.300961 0.000000 6.776991 6.527592 7.031090 6.384876 9.399408 2.330343 3.766072 3.906812 2.083364 3.382329 5.359474 4.961762 6.104459 7.198141 6.292369 8.101952 2.557318 1.098885 4.650583 4.973061 5.551469 7.909519 7.113949 7.755237 8.337958 4.391699 7.078830 6.708056 7.290279 9.903613 0.000000 6.947857 7.464466 7.450984 6.778926 9.318354 3.611840 2.701537 4.366283 2.121078 2.823330 6.110690 5.693451 6.458217 7.426344 6.795818 8.030850 3.275252 1.103660 5.540495 5.997109 5.652583 8.315443 7.768560 7.463456 8.270987 4.507544 7.961910 7.109360 7.553554 9.961166 1.813370 0.000000 7.171747 7.616654 8.206785 6.409850 9.888670 3.603719 2.690356 4.366705 2.119178 2.812410 6.410524 5.639925 7.069340 7.895108 6.702198 8.712496 3.269547 1.103595 5.933837 5.674746 6.452927 8.677012 7.630502 8.201109 9.119199 4.469781 8.285421 8.010679 7.218059 10.507852 1.811204 1.786530 0.000000 C8H15N3O7 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 0 250.10149999999987 AuxInfo=1/0/N:18,16,14,12,13,11,15,17,8,10,9,5,3,2,4,6,7,1/CRV:8.3,10.2,16.1,17.1/rA:33OOOOOO1O1NNN2CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s2;s8s11;s3s11;s1s13;s1s4s12;s5s14;s6s8s9;s9;s11;s12;s13;s14;s15;s16;s16;s8;s2;s3;s4;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6043027 0.2353313 0.2136927 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= 9591 NPrTT= 49251 LenC2= 8540 LenP2D= 27682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.97D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1002.98319435974 -1003.04778814262 -0.064593782883 -1003.07259586005 -0.024807717430 -1002.38105997057 0.691535889481 -1003.36235021518 -0.981290244609 -1003.38378234184 -0.021432126663 -1003.40122603501 -0.017443693165 -1003.40898942810 -0.007763393096 -1003.40984588104 -0.000856452942 -1003.40987489745 -0.000029016411 -1003.40998357390 -0.000108676445 -1003.40998266079 0.000000913109 -1003.40998381619 -0.000001155399 -1003.40998401527 -0.000000199085 -1003.40998406420 -0.000000048927 -1003.40998407062 -0.000000006422 -1003.40998407073 -0.000000000110 -1003.40998407073 0.000000000000 -1003.40998407078 -0.000000000047 -1003.40998407 19 9.991561062040e+02 -5.306377870838e+03 1.827670540832e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284994. IVT= 155044 IEndB= 155044 NGot= 2818572288 MDV= 2572984155 LenX= 2572984155 LenY= 2572939614 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139779. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.80D-15 1.00D-09 XBig12= 2.79D+02 1.17D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.80D-15 1.00D-09 XBig12= 2.55D+02 4.08D+00. 99 vectors produced by pass 2 Test12= 9.80D-15 1.00D-09 XBig12= 5.47D-01 9.71D-02. 99 vectors produced by pass 3 Test12= 9.80D-15 1.00D-09 XBig12= 4.35D-04 1.63D-03. 76 vectors produced by pass 4 Test12= 9.80D-15 1.00D-09 XBig12= 7.58D-08 4.38D-05. 9 vectors produced by pass 5 Test12= 9.80D-15 1.00D-09 XBig12= 5.83D-12 2.52D-07. 2 vectors produced by pass 6 Test12= 9.80D-15 1.00D-09 XBig12= 1.24D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 483 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.061 -7.345 138.356 -7.577 -0.357 107.390 231.826 -28.118 301.467 -19.917 10.453 173.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1890.800S 2017-04-14T05:32:51.000+02:00 -18.80282 -18.80160 -18.79072 -18.78504 -18.77398 -18.76517 -18.76166 -14.13185 -14.09074 -14.04356 -10.05312 -10.01846 -9.98109 -9.97227 -9.97084 -9.96638 -9.95261 -9.94374 -1.06689 -0.99570 -0.98680 -0.97182 -0.94014 -0.93799 -0.92609 -0.89333 -0.86588 -0.73557 -0.72532 -0.69701 -0.65312 -0.63000 -0.60764 -0.57318 -0.55636 -0.52966 -0.50560 -0.49807 -0.49091 -0.47746 -0.47498 -0.46017 -0.45658 -0.45494 -0.43151 -0.41213 -0.41065 -0.40339 -0.38888 -0.38616 -0.37722 -0.37694 -0.36727 -0.36521 -0.35920 -0.34936 -0.32202 -0.31446 -0.30571 -0.30317 -0.28114 -0.27345 -0.26295 -0.25750 -0.24936 -0.24222 -0.23757 -0.22508 -0.22072 -0.20687 -0.12271 -0.01702 -0.00872 0.03264 0.03348 0.04384 0.05261 0.06755 0.07389 0.08495 0.09416 0.09602 0.10181 0.10896 0.11335 0.11738 0.12734 0.12878 0.13387 0.14077 0.14588 0.15878 0.16087 0.16932 0.17660 0.18323 0.19438 0.19539 0.20302 0.20894 0.21718 0.22500 0.23011 0.24179 0.26142 0.27344 0.28882 0.30143 0.30594 0.31619 0.32279 0.32679 0.34052 0.35239 0.35641 0.37196 0.37707 0.38730 0.39909 0.40536 0.41678 0.42098 0.44326 0.44924 0.45507 0.46412 0.46952 0.48892 0.50285 0.52826 0.54389 0.55382 0.58154 0.59730 0.60169 0.60588 0.62054 0.63320 0.63729 0.65513 0.68271 0.69767 0.70874 0.72547 0.74659 0.75844 0.76588 0.78917 0.79723 0.81482 0.81699 0.82728 0.83681 0.85428 0.85567 0.87652 0.89064 0.90229 0.90893 0.92046 0.93600 0.94443 0.97178 0.99384 1.00748 1.01981 1.03165 1.04531 1.05641 1.06560 1.09295 1.10558 1.11403 1.13571 1.14803 1.16460 1.19490 1.22170 1.23786 1.25684 1.28719 1.33461 1.37902 1.40618 1.51774 1.63506 1.64980 1.66195 1.67368 1.71963 1.76277 1.85250 22.34536 22.39300 22.51214 22.53651 22.54321 22.60174 22.62168 22.64306 31.29521 31.44000 31.49894 41.46609 41.48067 41.48218 41.50192 41.51606 41.53183 41.56495 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 O O O O O O O N N N C C C C C C C C H H H H H H H H H H H H H H H -0.259855 -0.450836 -0.465548 -0.435178 -0.420242 -0.281452 -0.241791 -0.411943 -0.165653 0.044300 -0.172176 -0.044756 -0.191316 0.011567 -0.165636 -0.387690 0.325139 -0.626391 0.286123 0.300365 0.236991 0.219366 0.247116 0.234998 0.215281 0.385439 0.359890 0.360519 0.373287 0.332822 0.274962 0.253722 0.258577 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 O O O O O O O N N N C C C C C C C C -0.259855 -0.090946 -0.105029 -0.061891 -0.087420 -0.281452 -0.241791 -0.026504 -0.165653 0.044300 0.113948 0.255609 0.045674 0.230933 0.081480 0.062589 0.325139 0.160870 0.00000 -7.89527913e-01 1.20338941e+00 -7.17363598e-01 1.57061200e+02 -7.34539267e+00 1.38355791e+02 -7.57703767e+00 -3.57349576e-01 1.07389917e+02 -9.5083 -5.3271 -0.0007 -0.0005 -0.0001 8.4339 17.8644 30.4009 53.0112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7301 30.3501 52.9682 77.9201 91.4008 94.8259 130.3910 140.6166 144.7250 172.1530 186.9765 202.8339 224.0059 237.7213 257.0390 266.6814 277.5569 292.0586 310.8027 324.7985 356.5785 375.4418 388.5219 410.2500 426.2348 471.8055 487.3276 511.1166 521.7831 544.1343 630.5082 658.5403 677.4037 706.9647 740.7831 769.3574 827.1968 836.1819 852.9560 894.4086 932.2071 949.0988 973.6840 977.5693 1007.9887 1033.0808 1046.2712 1059.4394 1066.4994 1096.3216 1103.6280 1116.2737 1152.0578 1174.9447 1180.1107 1194.5635 1211.7874 1245.6710 1257.2384 1268.5863 1289.9985 1296.8989 1306.4385 1320.4808 1343.5482 1352.0821 1360.7971 1362.1496 1379.1276 1383.0568 1392.9414 1407.5315 1413.1468 1452.6404 1463.5573 1470.4645 1494.4318 1652.6634 2957.4784 2986.4829 2988.6561 2996.7869 3005.5014 3015.1070 3029.7761 3089.2979 3090.1407 3147.8065 3472.4024 3508.3933 3560.0822 3575.1317 3577.4210 7.1654 6.3235 5.2791 3.5207 5.5961 5.7404 5.4322 3.7105 1.3275 5.3095 3.8530 3.6407 6.2914 3.4882 3.4091 2.4459 1.8018 1.5922 2.5261 2.8225 3.2662 3.7952 6.1257 2.5654 3.7286 9.4517 3.8273 3.2316 1.9969 1.9385 4.6752 5.0740 1.2812 8.4190 5.2497 4.8876 3.5811 4.5352 3.4689 3.2971 3.3017 2.8609 5.2132 5.4183 2.8291 2.9652 3.4904 2.3588 3.7570 2.0694 2.8296 1.3255 2.0582 1.1604 1.3515 1.9579 1.3195 1.4148 1.2374 2.2159 1.6229 1.2159 1.2082 1.4721 1.3157 1.3521 1.5903 3.5800 1.5597 1.2665 1.5842 1.6527 1.2258 1.0814 1.0435 1.0974 1.9184 10.0545 1.0827 1.0650 1.0854 1.0853 1.0335 1.0863 1.0850 1.0987 1.1009 1.1010 1.0770 1.0647 1.0664 1.0654 1.0666 0.0013 0.0034 0.0087 0.0126 0.0275 0.0304 0.0544 0.0432 0.0164 0.0927 0.0794 0.0883 0.1860 0.1161 0.1327 0.1025 0.0818 0.0800 0.1438 0.1754 0.2447 0.3152 0.5448 0.2544 0.3991 1.2396 0.5355 0.4974 0.3203 0.3382 1.0950 1.2965 0.3464 2.4792 1.6973 1.7045 1.4437 1.8683 1.4869 1.5540 1.6905 1.5183 2.9120 3.0508 1.6936 1.8645 2.2512 1.5599 2.5177 1.4655 2.0306 0.9731 1.6095 0.9439 1.1089 1.6461 1.1416 1.2934 1.1524 2.1010 1.5912 1.2049 1.2150 1.5124 1.3993 1.4564 1.7351 3.9136 1.7478 1.4274 1.8111 1.9291 1.4423 1.3445 1.3170 1.3981 2.5244 16.1800 5.5798 5.5964 5.7118 5.7424 5.5004 5.8185 5.8683 6.1781 6.1939 6.4278 7.6515 7.7212 7.9630 8.0234 8.0429 0.1367 0.0550 2.7860 1.6489 9.9981 5.9852 4.3849 2.5138 2.0724 5.3863 9.1237 27.3322 13.2829 19.2589 13.5386 32.1911 8.6408 138.6353 11.9331 18.3619 74.1370 72.4344 4.0144 36.9444 14.7055 2.4597 7.3028 35.8242 133.5118 107.3481 20.2435 9.5414 66.4693 30.3967 46.0674 29.7474 25.0651 12.3070 31.0566 150.3931 226.4644 89.1573 48.3440 77.2431 44.7264 104.6851 53.8232 28.7200 28.7710 11.8987 44.3193 0.4879 86.5753 18.7646 42.9124 5.2166 14.7266 7.6710 2.7840 6.0526 73.0487 16.6404 20.0736 9.1601 25.6660 20.6482 48.4119 125.7787 13.7668 10.5355 1.4568 20.6907 47.2513 6.5578 20.6267 30.4788 477.0668 217.4265 28.9316 38.6809 29.6942 10.0077 14.6894 45.7952 12.6584 14.7959 13.0509 0.2163 69.0265 23.4572 7.8673 23.2096 12.9127 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.01 -0.04 0.00 -0.05 0.11 0.02 0.08 0.07 0.02 -0.11 -0.08 -0.02 0.07 -0.07 -0.13 0.01 -0.31 0.13 -0.01 0.30 0.02 -0.02 0.05 -0.02 0.00 -0.04 0.10 -0.02 0.24 0.01 0.00 0.08 0.00 -0.04 0.04 0.01 0.04 0.04 0.00 0.03 -0.01 0.00 -0.07 -0.01 -0.01 0.08 -0.04 -0.05 0.00 -0.11 -0.09 0.01 -0.22 0.00 0.02 0.11 -0.02 -0.07 0.08 0.01 0.07 0.03 0.00 0.01 0.01 0.01 -0.10 0.03 -0.01 0.09 -0.07 0.00 0.11 -0.02 0.10 -0.01 0.20 0.01 -0.01 0.13 0.04 0.12 0.11 0.03 -0.14 -0.15 -0.01 0.06 -0.05 -0.16 0.02 -0.40 -0.14 -0.15 -0.19 -0.03 0.18 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