Gaussian 09 GINC-KIMIK2161 CBGUSER 000152387 EM64L-G09RevD.01 2-Sep-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 263.57039999999984 0 1 AuxInfo=1/0/N:18,11,14,13,16,9,12,10,17,15,1,7,8,4,3,6,5,2/CRV:3.3,5.3,9.3,10.3,16.1,17.1/rA:31ClOOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s1;s3;s2s7;s9s10;s2s9;s4s12;s7;s5s7s8;s14;s6s8s16;s16;s10;s9;s11;s11;s12;s13;s13;s14;s3;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14089.inp" -scrdir="/scratch/" chk=000152387.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 000152387 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 35 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 16 18 18 18 8 10 12 9 27 13 28 15 17 10 14 15 15 17 11 12 20 11 19 21 22 13 23 24 25 16 26 17 18 29 30 31 1.7433 1.4347 1.4407 1.426 0.9725 1.4116 0.9725 1.2342 1.2296 1.4337 1.3877 1.4161 1.4118 1.3962 1.5112 1.5223 1.094 1.5201 1.0964 1.0967 1.0945 1.5232 1.0957 1.0924 1.0952 1.3375 1.0787 1.4888 1.4958 1.0952 1.0949 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 13 10 10 14 1 1 15 3 3 3 11 11 12 2 2 2 7 7 11 9 9 9 10 10 21 2 2 2 9 9 13 4 4 4 12 12 24 7 7 16 5 5 7 14 14 17 6 6 8 16 16 16 29 29 30 2 3 4 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 27 28 14 15 15 15 17 17 11 12 20 12 20 20 7 11 19 11 19 19 10 21 22 21 22 22 9 13 23 13 23 23 12 24 25 24 25 25 16 26 26 7 8 8 17 18 18 8 16 16 29 30 31 30 31 31 109.2914 107.3901 107.2494 119.7061 119.6966 120.5972 116.4764 116.4681 127.0555 109.6903 109.8921 107.5361 103.0893 113.3645 113.2159 109.324 107.3344 106.9614 112.8228 110.1115 110.0775 102.4954 109.6527 114.1775 111.0618 111.5225 107.9044 106.2549 107.9007 106.9406 112.8992 112.3058 110.1876 108.4402 109.0957 108.1869 112.9976 109.9844 108.0286 124.6619 117.2032 118.133 122.4677 122.9833 114.5491 118.7162 123.3131 117.9707 125.2831 120.297 114.4199 112.0048 110.4465 110.4355 107.6418 107.629 108.554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 10 27 27 27 28 28 28 14 14 14 15 15 15 10 10 15 15 10 10 14 14 1 1 17 17 1 1 15 15 3 3 3 12 12 12 20 20 20 3 3 3 11 11 11 20 20 20 2 2 2 7 7 7 19 19 19 2 2 2 9 9 9 23 23 23 7 7 26 26 14 14 18 18 14 14 14 17 17 17 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 16 10 10 10 12 12 12 9 9 9 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 7 11 19 9 13 23 11 12 20 12 24 25 2 11 19 2 11 19 16 26 16 26 5 8 5 8 5 7 5 7 6 16 6 16 10 21 22 10 21 22 10 21 22 2 13 23 2 13 23 2 13 23 9 21 22 9 21 22 9 21 22 4 24 25 4 24 25 4 24 25 17 18 17 18 6 8 6 8 29 30 31 29 30 31 -131.6685 -8.9816 109.129 -12.7378 108.6019 -132.8767 63.6408 176.3021 -60.0574 179.2222 -57.3247 59.9638 32.8935 -86.4553 150.1274 -147.1112 93.54 -29.8774 179.9329 -0.5734 -0.0623 179.4313 0.0628 -179.9523 -179.942 0.0429 0.0354 -179.9495 -179.9586 0.0566 -0.0951 179.8793 179.8989 -0.1268 83.6294 -158.336 -37.127 -33.3858 84.6488 -154.1422 -156.1585 -38.124 83.085 -87.6685 154.2507 28.9262 29.2038 -88.877 145.7984 152.0757 33.9949 -91.3296 26.8723 -90.1593 149.4429 147.3664 30.3349 -90.0629 -89.1974 153.771 33.3732 62.5501 -58.524 -179.3281 179.6636 58.5895 -62.2146 -53.8738 -174.9479 64.248 -0.0148 179.9313 -179.5042 0.4419 -179.9228 0.1015 0.1282 -179.8475 0.0456 -119.9227 119.9903 179.9921 60.0238 -60.0632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 186 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 31 31 31 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= 48621 LenC2= 8527 LenP2D= 27877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.35D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00481 0.00646 0.00821 0.01006 0.01176 0.01369 0.01412 0.01504 0.01532 0.01618 0.01653 0.02077 0.02602 0.03217 0.03629 0.03675 0.04341 0.04606 0.05215 0.05256 0.05535 0.05675 0.06088 0.06209 0.06672 0.07042 0.07139 0.07258 0.07329 0.07711 0.08240 0.08983 0.11342 0.11947 0.13605 0.15331 0.15872 0.15981 0.16011 0.16031 0.16103 0.16757 0.17576 0.18542 0.21226 0.21911 0.22884 0.23785 0.24933 0.24991 0.25079 0.25154 0.25241 0.26848 0.28901 0.29936 0.30362 0.30928 0.32161 0.32792 0.33250 0.33732 0.34052 0.34121 0.34202 0.34223 0.34255 0.34258 0.34339 0.34450 0.34592 0.34762 0.36353 0.38659 0.40713 0.41562 0.41968 0.42358 0.44296 0.45042 0.47959 0.52867 0.52954 0.56388 0.89518 0.89994 RFO step: Lambda=-6.43114283D-08. 1 2 0.00096624 0.00000047 0.00000049 0.00000043 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 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 3.42166 2.73735 2.81319 2.77271 1.87158 2.77339 1.87040 2.38071 2.37679 2.86892 2.63299 2.66459 2.68203 2.73735 2.92867 2.91130 2.09797 2.93730 2.08238 2.08608 2.08046 2.90210 2.08054 2.10057 2.09919 2.60048 2.06829 2.78041 2.85445 2.08490 2.08794 2.08861 1.91253 1.90939 1.91138 2.12710 2.00243 2.15142 2.00946 2.03162 2.24207 1.97304 1.85176 1.92662 1.80348 1.94463 1.95968 1.89832 1.87441 1.89798 1.96280 1.86117 1.96766 1.82030 1.93210 1.97401 1.92264 1.93902 1.87624 1.82138 1.95932 1.84078 1.95882 1.94934 1.92864 1.87324 1.93107 1.94225 1.93556 1.88524 1.89624 2.14007 2.00320 2.13990 2.13533 2.18056 1.96727 2.09846 2.14302 2.04165 2.12475 2.19192 1.96651 1.93460 1.93365 1.93645 1.89765 1.90288 1.85649 -1.97111 0.15743 2.29164 -0.46898 1.65662 -2.52527 0.98294 2.94742 -1.20841 2.95127 -1.21793 0.89202 0.06554 -2.00834 2.10959 -3.00644 1.20286 -0.96239 -3.10097 0.03539 -0.03501 3.10134 -0.04062 3.10756 -3.11151 0.03667 -0.00282 3.13198 3.12901 -0.01938 -0.00797 3.13079 -3.13969 -0.00093 1.50871 -2.70703 -0.60023 -0.48508 1.58236 -2.59402 -2.59283 -0.52539 1.58140 -1.49742 2.65984 0.48281 0.58218 -1.54375 2.56241 2.67968 0.55375 -1.62328 0.21468 -1.85921 2.34682 2.30252 0.22863 -1.84853 -1.87564 2.33365 0.25649 0.94847 -1.16269 3.04438 2.99362 0.88246 -1.19365 -1.10116 3.07087 0.99476 0.01089 3.14085 -3.12506 0.00489 -3.13854 0.00601 0.01403 -3.12460 0.00159 -2.10676 2.11844 3.13190 1.02355 -1.03444 -0.00006 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00005 0.00001 -0.00005 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00004 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 0.00003 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00007 -0.00010 0.00001 -0.00001 -0.00006 -0.00001 0.00000 -0.00001 -0.00026 0.00004 0.00001 0.00003 -0.00012 -0.00003 -0.00003 0.00001 0.00004 0.00003 0.00002 -0.00001 0.00010 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00008 -0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00003 0.00007 -0.00004 0.00008 -0.00006 0.00001 0.00004 -0.00005 -0.00011 0.00002 -0.00004 -0.00004 0.00012 0.00005 0.00002 -0.00002 -0.00008 0.00005 0.00012 -0.00007 -0.00008 -0.00005 0.00016 -0.00003 0.00006 -0.00006 -0.00003 0.00001 -0.00001 0.00010 0.00004 -0.00012 0.00001 0.00005 -0.00007 0.00001 0.00007 -0.00007 0.00001 0.00000 -0.00001 0.00002 -0.00009 0.00008 -0.00002 0.00005 -0.00003 0.00003 -0.00008 0.00004 0.00001 -0.00001 0.00003 -0.00003 -0.00003 0.00004 -0.00013 -0.00008 -0.00023 -0.00012 -0.00002 -0.00016 0.00005 -0.00004 0.00001 0.00015 0.00020 0.00010 0.00019 0.00018 0.00016 0.00052 0.00051 0.00049 0.00039 0.00067 0.00004 0.00032 -0.00036 -0.00015 -0.00002 0.00018 -0.00001 -0.00022 -0.00018 -0.00039 0.00004 0.00017 0.00021 0.00034 -0.00036 -0.00046 -0.00046 -0.00032 -0.00042 -0.00042 -0.00041 -0.00051 -0.00051 0.00042 0.00037 0.00042 0.00030 0.00025 0.00029 0.00043 0.00038 0.00043 0.00025 0.00037 0.00042 0.00028 0.00040 0.00045 0.00041 0.00053 0.00058 0.00038 0.00030 0.00033 0.00041 0.00033 0.00037 0.00046 0.00038 0.00042 -0.00010 0.00002 -0.00040 -0.00027 0.00006 -0.00007 -0.00006 -0.00019 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0.00013 0.00002 0.00013 -0.00010 0.00005 -0.00002 -0.00007 0.00011 0.00010 -0.00016 -0.00007 0.00002 0.00013 -0.00002 0.00000 -0.00006 0.00007 0.00004 -0.00011 0.00000 -0.00007 0.00007 -0.00005 0.00009 -0.00005 0.00000 -0.00002 0.00003 0.00004 -0.00006 0.00009 -0.00006 -0.00004 0.00003 -0.00093 -0.00077 -0.00095 0.00032 0.00047 0.00022 0.00075 0.00063 0.00070 0.00009 0.00004 0.00006 0.00102 0.00091 0.00101 0.00098 0.00087 0.00097 0.00010 0.00021 0.00015 0.00027 -0.00047 -0.00019 -0.00051 -0.00023 0.00019 -0.00010 0.00062 0.00033 -0.00012 0.00012 -0.00054 -0.00031 -0.00069 -0.00077 -0.00081 -0.00066 -0.00073 -0.00078 -0.00063 -0.00071 -0.00075 0.00040 0.00033 0.00038 0.00028 0.00021 0.00026 0.00028 0.00022 0.00027 0.00089 0.00098 0.00101 0.00095 0.00104 0.00107 0.00098 0.00107 0.00110 0.00040 0.00043 0.00051 0.00051 0.00055 0.00063 0.00060 0.00064 0.00072 -0.00012 -0.00001 -0.00024 -0.00014 0.00043 0.00018 0.00032 0.00008 -0.00013 -0.00004 -0.00009 -0.00003 0.00007 0.00001 3.42137 2.73736 2.81309 2.77265 1.87157 2.77329 1.87040 2.38074 2.37678 2.86863 2.63296 2.66459 2.68204 2.73731 2.92865 2.91136 2.09798 2.93741 2.08241 2.08612 2.08046 2.90217 2.08054 2.10061 2.09922 2.60048 2.06827 2.78044 2.85441 2.08493 2.08795 2.08860 1.91250 1.90954 1.91156 2.12704 2.00257 2.15135 2.00948 2.03165 2.24202 1.97295 1.85181 1.92669 1.80339 1.94468 1.95968 1.89829 1.87445 1.89797 1.96293 1.86122 1.96749 1.82013 1.93210 1.97414 1.92265 1.93916 1.87614 1.82142 1.95930 1.84070 1.95892 1.94944 1.92848 1.87318 1.93109 1.94238 1.93554 1.88525 1.89618 2.14014 2.00324 2.13980 2.13533 2.18049 1.96734 2.09842 2.14311 2.04160 2.12474 2.19190 1.96654 1.93463 1.93359 1.93654 1.89759 1.90284 1.85651 -1.97204 0.15666 2.29069 -0.46865 1.65710 -2.52505 0.98369 2.94805 -1.20772 2.95136 -1.21790 0.89208 0.06656 -2.00743 2.11060 -3.00546 1.20374 -0.96142 -3.10087 0.03560 -0.03486 3.10161 -0.04109 3.10737 -3.11202 0.03644 -0.00262 3.13189 3.12963 -0.01905 -0.00809 3.13091 -3.14024 -0.00124 1.50803 -2.70780 -0.60104 -0.48573 1.58163 -2.59480 -2.59346 -0.52610 1.58066 -1.49702 2.66017 0.48319 0.58246 -1.54354 2.56267 2.67996 0.55396 -1.62302 0.21557 -1.85823 2.34783 2.30347 0.22967 -1.84746 -1.87466 2.33472 0.25759 0.94886 -1.16226 3.04489 2.99413 0.88301 -1.19303 -1.10056 3.07151 0.99547 0.01077 3.14083 -3.12530 0.00476 -3.13811 0.00619 0.01436 -3.12453 0.00146 -2.10680 2.11834 3.13187 1.02362 -1.03443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000013 0.004248 0.000966 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.264361e-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 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 16 18 18 18 8 10 12 9 27 13 28 15 17 10 14 15 15 17 11 12 20 11 19 21 22 13 23 24 25 16 26 17 18 29 30 31 1.8107 1.4485 1.4887 1.4673 0.9904 1.4676 0.9898 1.2598 1.2577 1.5182 1.3933 1.41 1.4193 1.4485 1.5498 1.5406 1.1102 1.5544 1.1019 1.1039 1.1009 1.5357 1.101 1.1116 1.1108 1.3761 1.0945 1.4713 1.5105 1.1033 1.1049 1.1052 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 9 13 10 10 14 1 1 15 3 3 3 11 11 12 2 2 2 7 7 11 9 9 9 10 10 21 2 2 2 9 9 13 4 4 4 12 12 24 7 7 16 5 5 7 14 14 17 6 6 8 16 16 16 29 29 30 2 3 4 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 27 28 14 15 15 15 17 17 11 12 20 12 20 20 7 11 19 11 19 19 10 21 22 21 22 22 9 13 23 13 23 23 12 24 25 24 25 25 16 26 26 7 8 8 17 18 18 8 16 16 29 30 31 30 31 31 109.5796 109.4003 109.5137 121.8738 114.7309 123.2673 115.1336 116.4033 128.4609 113.0467 106.098 110.3874 103.3316 111.419 112.2816 108.7658 107.396 108.7464 112.4599 106.6374 112.7386 104.2955 110.7011 113.1024 110.159 111.0978 107.5007 104.3571 112.2605 105.4687 112.2319 111.689 110.5027 107.3289 110.6423 111.2828 110.8993 108.0166 108.6465 122.617 114.775 122.6073 122.3453 124.937 112.7165 120.2332 122.7859 116.9778 121.739 125.5878 112.673 110.8443 110.7897 110.9503 108.7275 109.0269 106.3689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 10 27 27 27 28 28 28 14 14 14 15 15 15 10 10 15 15 10 10 14 14 1 1 17 17 1 1 15 15 3 3 3 12 12 12 20 20 20 3 3 3 11 11 11 20 20 20 2 2 2 7 7 7 19 19 19 2 2 2 9 9 9 23 23 23 7 7 26 26 14 14 18 18 14 14 14 17 17 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 10 10 10 12 12 12 9 9 9 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 7 11 19 9 13 23 11 12 20 12 24 25 2 11 19 2 11 19 16 26 16 26 5 8 5 8 5 7 5 7 6 16 6 16 10 21 22 10 21 22 10 21 22 2 13 23 2 13 23 2 13 23 9 21 22 9 21 22 9 21 22 4 24 25 4 24 25 4 24 25 17 18 17 18 6 8 6 8 29 30 31 29 30 -112.9363 9.0201 131.3014 -26.8703 94.9176 -144.6876 56.3185 168.8749 -69.237 169.0951 -69.7824 51.1092 3.7551 -115.0696 120.8705 -172.2563 68.919 -55.1409 -177.6726 2.0274 -2.0061 177.694 -2.3276 178.0502 -178.2764 2.1013 -0.1614 179.4493 179.279 -1.1103 -0.4568 179.3811 -179.8912 -0.0533 86.4429 -155.1016 -34.3909 -27.7928 90.6627 -148.6266 -148.5584 -30.1029 90.6078 -85.7957 152.3975 27.6629 33.3565 -88.4503 146.8151 153.5341 31.7273 -93.0073 12.3005 -106.5247 134.4628 131.9246 13.0994 -105.913 -107.4664 133.7084 14.6959 54.3433 -66.6172 174.4304 171.5215 50.5611 -68.3914 -63.0917 175.9479 56.9954 0.6239 179.9572 -179.0528 0.2805 -179.825 0.3446 0.804 -179.0265 0.091 -120.7084 121.3774 179.4446 58.6452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.57039999999984 AuxInfo=1/0/N:18,11,14,13,16,9,12,10,17,15,1,7,8,4,3,6,5,2/CRV:3.3,5.3,9.3,10.3,16.1,17.1/rA:31ClOOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s1;s3;s2s7;s9s10;s2s9;s4s12;s7;s5s7s8;s14;s6s8s16;s16;s10;s9;s11;s11;s12;s13;s13;s14;s3;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.222526 0.000000 7.826649 3.061380 0.000000 8.248935 2.792918 4.760695 0.000000 2.908646 4.078595 5.074366 6.625853 0.000000 2.936681 6.106753 8.438378 7.178998 4.659789 0.000000 3.978413 2.339867 4.394621 4.446943 2.324883 4.075934 0.000000 1.743280 4.657219 6.572906 6.523678 2.326655 2.333328 2.379012 0.000000 7.295564 2.370835 1.426014 3.752237 4.822043 7.493805 3.603024 5.869278 0.000000 5.152433 1.434660 2.991296 4.009332 2.796381 5.508863 1.433688 3.709245 2.363958 0.000000 5.878816 2.380832 2.401954 4.321588 3.517604 6.253697 2.461033 4.520285 1.511189 1.520064 0.000000 7.394179 1.440729 2.414146 2.381771 5.135663 7.186535 3.437183 5.812280 1.522285 2.345139 2.375503 0.000000 7.846455 2.396814 3.730551 1.411601 5.999576 7.077258 3.934911 6.152757 2.538072 3.296156 3.176821 1.523157 0.000000 4.453751 2.699064 5.217689 3.873283 3.571356 3.544792 1.387660 2.710472 4.164533 2.439844 3.249022 3.657959 3.615349 0.000000 2.688219 3.599317 5.231290 5.852505 1.234183 3.644586 1.416123 1.411755 4.663692 2.464244 3.333742 4.730677 5.333842 2.435462 0.000000 4.034995 4.001235 6.532106 4.831831 4.105738 2.361250 2.413606 2.425876 5.460870 3.697758 4.452456 4.963895 4.738104 1.337466 2.871589 0.000000 2.675459 4.925352 7.215673 6.218197 3.629867 1.229554 2.846772 1.396212 6.300044 4.280066 5.064847 6.019487 6.026607 2.432899 2.513563 1.488848 0.000000 5.233140 4.930706 7.579063 4.944857 5.601431 2.822659 3.796147 3.792144 6.387734 4.929081 5.573226 5.709353 5.109772 2.494759 4.367252 1.495822 2.557971 0.000000 5.146673 2.044048 2.950292 4.821501 2.459923 5.998580 2.082925 3.957482 2.852763 1.096412 2.158005 2.976355 4.186007 3.302504 2.586166 4.454145 4.785074 5.774624 0.000000 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2.925975 2.193621 1.111575 3.067656 4.285220 4.009438 4.960611 4.664628 4.229266 2.737171 2.553076 3.998096 3.106565 0.000000 8.297670 3.446819 3.902003 2.138075 6.420723 7.764117 4.729219 6.697114 2.846482 4.201496 3.829279 2.155855 1.110846 4.590476 5.897842 5.618900 6.698780 6.069999 5.185597 2.563007 3.771960 4.816832 2.474361 1.805317 0.000000 5.627103 2.243959 5.119668 2.409794 4.440906 4.583910 2.101752 3.817426 4.096531 2.670343 3.737772 3.041860 2.835839 1.094494 3.407609 2.171378 3.483720 2.805519 3.424008 4.732363 3.759432 4.690517 3.732543 2.713232 3.928295 0.000000 8.058655 3.776561 0.990397 5.679078 5.165383 9.050554 5.022027 6.968203 2.024627 3.601774 2.683825 3.274244 4.518515 5.995926 5.587643 7.296859 7.819733 8.458714 3.700844 2.455974 3.550797 2.441103 3.436977 4.767604 4.650616 5.823527 0.000000 8.165599 3.795834 5.625413 0.989773 6.901461 6.825397 4.715780 6.416989 4.555014 4.751612 5.071152 3.285348 2.025826 3.902721 6.004308 4.584140 5.928960 4.481529 5.713075 4.646134 4.938935 6.168223 3.550409 2.465392 2.361252 3.022439 6.477741 0.000000 6.226072 4.678011 7.532053 3.675106 6.159975 3.990802 4.043406 4.594351 6.423691 5.047540 6.039167 5.301645 4.600362 2.651247 4.926860 2.164454 3.477636 1.103280 5.718405 6.880170 5.798339 6.983219 5.878437 4.348067 5.503262 2.462461 8.249806 3.659526 0.000000 5.480318 5.712545 8.622196 5.343328 6.146408 2.887693 4.465598 4.158911 7.554365 5.743206 6.855808 6.605782 6.103903 3.261448 4.910276 2.164990 2.825315 1.104893 6.198374 8.096173 6.589418 7.640895 7.261227 5.702865 7.080307 3.572930 9.236493 5.419368 1.794654 0.000000 5.501537 5.778316 8.431487 4.895498 6.170838 2.889138 4.471058 4.174167 7.171075 5.766180 6.534791 6.326975 5.489009 3.267171 4.928515 2.167274 2.832426 1.105243 6.472249 7.484208 6.024114 7.396993 7.094711 4.894503 6.326812 3.582760 9.020041 4.743149 1.798295 1.769366 0.000000 0.6162395 0.2454158 0.1850436 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 48621 LenC2= 8542 LenP2D= 27826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.49D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1332.83601159784 -1331.86901636257 0.966995235277 -1332.88083490832 -1.011818545757 -1333.26411756088 -0.383282652554 -1333.27396657680 -0.009849015925 -1333.32837249589 -0.054405919084 -1333.33081568540 -0.002443189514 -1333.33117549670 -0.000359811295 -1333.33121420824 -0.000038711548 -1333.33121789474 -0.000003686497 -1333.33133360553 -0.000115710787 -1333.33133311783 0.000000487695 -1333.33133390453 -0.000000786693 -1333.33133399374 -0.000000089212 -1333.33133406532 -0.000000071579 -1333.33133407024 -0.000000004919 -1333.33133407044 -0.000000000200 -1333.33133407046 -0.000000000021 -1333.33133407050 -0.000000000047 -1333.33133407 19 1.329529804685e+03 -6.228541597613e+03 2.020261334032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269755447. IVT= 159852 IEndB= 159852 NGot= 2818572288 MDV= 2553785922 LenX= 2553785922 LenY= 2553739685 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.18390533e+00 -8.94988596e-01 2.03209859e+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 17 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020792873 0.019286085 -0.000826374 -0.009219771 -0.004310770 -0.019381804 0.015628244 0.008099478 -0.026993010 -0.004441625 -0.012020322 -0.031359715 0.006045250 0.032092161 -0.002763997 -0.047152772 -0.006587666 0.004155691 -0.037057767 -0.012033155 -0.000898883 0.016734345 -0.004868958 -0.000352840 0.005641044 -0.003243810 0.012750717 0.008041659 0.025208461 -0.008464375 -0.005846158 -0.002529084 0.015963163 0.010085087 -0.012313986 0.003746980 0.015645293 0.008770287 0.014641689 0.023274421 -0.000057819 0.001710365 0.010663351 -0.013993955 -0.001804929 -0.025404171 0.006569595 0.001644568 0.035777782 -0.029664309 0.000233273 -0.000296576 -0.000331553 0.000420222 -0.007620545 0.005734225 -0.000833211 0.001328186 -0.009745007 0.009474239 -0.005120613 -0.003531959 0.003439528 0.000402783 0.004369535 0.001596951 0.006072057 -0.000127639 -0.000556970 -0.009128012 0.008166561 0.011361426 0.010185511 0.005255833 0.010209855 0.009840902 0.000702499 -0.004312217 0.002109149 0.014700654 0.006462578 -0.000158367 -0.017464293 0.000149970 0.006591580 -0.000837939 -0.000813002 -0.005844149 -0.002906697 -0.002210167 -0.005983248 -0.002386454 0.003610278 0.047152772 0.013185361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1333.35937368443 -1333.35938263723 -0.000008952799 -1333.35938171800 0.000000919234 -1333.35938277335 -0.000001055358 -1333.35938278277 -0.000000009420 -1333.35938279376 -0.000000010988 -1333.35938279457 -0.000000000805 -1333.35938279463 -0.000000000062 -1333.35938279462 0.000000000007 -1333.35938279 9 1.328191986704e+03 -6.203868003668e+03 2.009035412949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269755447. IVT= 159852 IEndB= 159852 NGot= 2818572288 MDV= 2553785922 LenX= 2553785922 LenY= 2553739685 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.736630 -18.795990 -18.790025 -18.784306 -18.761408 -18.753517 -14.099127 -14.078993 -10.056590 -10.022539 -10.017635 -9.988014 -9.978707 -9.978036 -9.965805 -9.936377 -9.932665 -9.901334 -9.213083 -7.043274 -7.023365 -7.023003 -1.003413 -0.985741 -0.964577 -0.955584 -0.950629 -0.904073 -0.876399 -0.764204 -0.744976 -0.737194 -0.718020 -0.654540 -0.645610 -0.614055 -0.596680 -0.568586 -0.549883 -0.518198 -0.499276 -0.495583 -0.480251 -0.470790 -0.452124 -0.446888 -0.429548 -0.420815 -0.411859 -0.398133 -0.391046 -0.386733 -0.379512 -0.371743 -0.367565 -0.358963 -0.351779 -0.347947 -0.342411 -0.322616 -0.315750 -0.307087 -0.295082 -0.294263 -0.284000 -0.253210 -0.252602 -0.248490 -0.242449 -0.236619 -0.221002 -0.211531 -0.109367 -0.077552 -0.044352 0.001730 0.019488 0.036480 0.044268 0.053270 0.066341 0.079610 0.081513 0.093973 0.099088 0.102488 0.110632 0.116745 0.123521 0.128635 0.132866 0.149462 0.159738 0.161461 0.170244 0.180060 0.182078 0.195546 0.202991 0.212241 0.217200 0.222695 0.233225 0.236357 0.253155 0.260547 0.264922 0.276829 0.280376 0.286718 0.294964 0.302973 0.314153 0.320528 0.334326 0.342591 0.350599 0.352921 0.359070 0.368088 0.383505 0.387174 0.394135 0.407248 0.421479 0.429018 0.440972 0.449075 0.459008 0.464846 0.474516 0.489394 0.507595 0.510552 0.537167 0.546763 0.565720 0.582372 0.590248 0.620076 0.625651 0.629337 0.643323 0.659712 0.679213 0.689011 0.704392 0.727653 0.765478 0.776768 0.785817 0.788522 0.802440 0.812030 0.824988 0.832432 0.847382 0.860818 0.867208 0.884416 0.906796 0.913055 0.930391 0.959588 0.965095 0.983915 0.993328 1.016434 1.031327 1.039033 1.056533 1.067684 1.081338 1.086196 1.104043 1.115688 1.138419 1.154254 1.176960 1.188439 1.220372 1.259892 1.271440 1.322863 1.362082 1.453787 1.518270 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74391 1.22391 0.97538 1.01053 1.11972 0.88309 1.78872 1.79346 1.80242 0.22872 0.22810 0.22783 0.74267 0.80574 0.91507 0.64725 0.72906 0.93499 1.13241 0.85929 0.94903 0.91874 1.05756 1.18037 1.17021 0.26026 0.35359 0.37391 1.13236 0.85943 0.94682 0.91902 1.23433 1.00533 1.19600 0.46504 0.22938 0.44080 1.13236 0.85948 0.94498 0.92356 1.33709 0.96711 1.12913 0.52070 0.20831 0.42199 1.13252 0.85916 0.97343 0.86344 1.27133 1.02337 1.08524 0.41987 0.22585 0.39452 1.13255 0.85913 0.97830 0.85500 1.05889 1.26580 1.04457 0.23256 0.41951 0.37086 1.15922 0.83097 0.82999 0.70109 0.97524 0.97808 1.12840 0.15026 0.04499 0.39799 1.15955 0.83067 0.83533 0.86720 0.90160 0.91660 1.14644 0.23434 0.19595 0.44211 1.17445 0.81408 0.74116 0.57999 0.83717 0.82559 0.88127 0.09255 0.03482 0.14881 1.17453 0.81401 0.75651 0.54296 0.74985 0.83220 0.92159 0.00031 0.06526 0.14355 1.17428 0.81417 0.72894 0.62872 0.85520 0.93640 0.88454 0.06537 0.29743 0.16174 1.17447 0.81392 0.75155 0.54338 0.81683 0.89310 0.83479 0.11608 0.00131 0.09853 1.17440 0.81424 0.74234 0.62899 0.94530 0.78228 0.86266 0.21498 0.07709 0.13557 1.17439 0.81399 0.76365 0.50169 0.98187 0.82318 0.78649 0.09233 0.10012 0.20192 1.17441 0.81441 0.79100 0.11519 0.83096 0.87059 0.81413 0.06821 0.04581 0.14968 1.17431 0.81405 0.74775 0.41510 0.87882 0.90060 0.83103 -0.09749 -0.09479 0.21163 1.17454 0.81394 0.79144 0.24420 0.89580 0.81492 0.78052 0.09391 0.04728 0.15870 1.17419 0.81434 0.72407 0.73558 0.94200 0.85349 0.93602 0.21535 0.14273 0.22930 0.51411 0.19764 0.51545 0.26896 0.50972 0.24963 0.50842 0.20428 0.51064 0.20090 0.51572 0.27224 0.51282 0.26911 0.49886 0.16151 0.48789 0.16991 0.48751 0.15800 0.50980 0.27147 0.50572 0.24414 0.50631 0.25156 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 Cl O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H 0.199428 -0.255378 -0.428499 -0.444708 -0.248729 -0.217166 -0.196211 -0.529783 -0.129887 -0.000772 -0.546796 -0.043971 -0.377857 -0.239614 0.325613 0.218980 0.184747 -0.767066 0.288250 0.215584 0.240645 0.287304 0.288458 0.212038 0.218070 0.339622 0.342205 0.354494 0.218726 0.250140 0.242132 0.00000 2.43000599e+00 -6.77714561e-01 1.23445074e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1765 -1.7226 3.1377 7.1387 -126.2100 -103.2935 -111.5926 -0.6460 17.7510 -2.4842 -12.5113 10.4052 2.1061 -0.6460 17.7510 -2.4842 126.4490 -43.8437 -63.9170 62.3466 28.4609 3.0673 16.2974 0.2965 -9.3988 -10.9095 -5131.0974 -1711.5904 -384.2434 -198.6263 365.4076 55.1567 -131.0969 190.2415 -94.6518 -967.7964 -842.7863 -372.1348 21.0732 122.2708 -12.3415 0 -1333.3593828 6.876E-9 2.499E-5 -9.3018263,7.7360021,1.5658242,-0.4802942,13.1974098,-1.8469775 C01 [X(C10H13Cl1N2O5)] 2.430006 -0.6777146 1.2344507 @ 0.000051747 -0.000025176 -0.000012962 0.000006928 0.000007182 -0.000007593 -0.000034195 -0.000015623 0.000009534 -0.000003514 0.000017107 0.000022429 0.000014794 0.000053512 0.000035833 -0.000006305 0.000014178 0.000030259 0.000047906 0.000025061 0.000008415 -0.000053069 0.000070433 0.000028710 0.000039949 0.000006921 -0.000025328 -0.000033894 -0.000082132 -0.000019855 0.000028717 0.000024687 0.000008765 -0.000023478 0.000016483 -0.000009620 0.000005256 -0.000056686 -0.000027424 0.000010221 0.000053214 -0.000006050 -0.000013333 -0.000069576 -0.000049570 -0.000004775 -0.000016059 -0.000006445 0.000009492 -0.000009474 -0.000030240 -0.000017475 0.000027733 0.000024596 0.000009118 0.000004870 -0.000003005 0.000003292 -0.000007805 0.000004941 0.000000390 0.000004768 0.000009378 0.000001993 0.000000545 0.000021190 -0.000018221 -0.000026947 -0.000010523 -0.000011853 -0.000005808 0.000005199 -0.000001540 0.000001384 0.000008040 -0.000005216 0.000000521 0.000018863 0.000026554 -0.000001454 -0.000004176 -0.000005620 -0.000021747 -0.000015344 -0.000005453 -0.000003564 -0.000003649 -0.000011055 0.000013109 -0.000002069 -0.000007360 0.000000342 -0.000002300 263.57039999999984 AuxInfo=1/0/N:18,11,14,13,16,9,12,10,17,15,1,7,8,4,3,6,5,2/CRV:3.3,5.3,9.3,10.3,16.1,17.1/rA:31ClOOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s1;s3;s2s7;s9s10;s2s9;s4s12;s7;s5s7s8;s14;s6s8s16;s16;s10;s9;s11;s11;s12;s13;s13;s14;s3;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000152387 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H13ClN2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.57039999999984 0 1 AuxInfo=1/0/N:18,11,14,13,16,9,12,10,17,15,1,7,8,4,3,6,5,2/CRV:3.3,5.3,9.3,10.3,16.1,17.1/rA:31ClOOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s1;s3;s2s7;s9s10;s2s9;s4s12;s7;s5s7s8;s14;s6s8s16;s16;s10;s9;s11;s11;s12;s13;s13;s14;s3;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26356.inp" -scrdir="/scratch/" chk=000152387-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000152387 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 35 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000306 0.000069 0.095346 0.030040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.852084e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1533.2812334121 214 496 214 72 72 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 31 31 31 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 0 263.57039999999984 AuxInfo=1/0/N:18,11,14,13,16,9,12,10,17,15,1,7,8,4,3,6,5,2/CRV:3.3,5.3,9.3,10.3,16.1,17.1/rA:31ClOOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s1;s3;s2s7;s9s10;s2s9;s4s12;s7;s5s7s8;s14;s6s8s16;s16;s10;s9;s11;s11;s12;s13;s13;s14;s3;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.394500 0.000000 8.039084 3.022524 0.000000 7.734913 2.836544 4.802161 0.000000 2.972309 4.158288 5.220279 6.221558 0.000000 2.967202 6.292695 8.712539 6.646796 4.742403 0.000000 4.013870 2.412058 4.632790 4.035729 2.340122 4.125861 0.000000 1.810665 4.760559 6.767856 5.962000 2.376840 2.365802 2.355459 0.000000 7.120441 2.393112 1.467257 3.805330 4.540114 7.571549 3.657167 5.760860 0.000000 5.198238 1.448541 3.182653 3.895728 2.737784 5.642386 1.518168 3.734807 2.451012 0.000000 5.635079 2.420865 2.516957 4.324898 3.011837 6.415930 2.554187 4.404468 1.549783 1.554351 0.000000 7.293183 1.488678 2.404129 2.419710 4.996440 7.171236 3.396797 5.689294 1.540595 2.399944 2.424118 0.000000 7.377114 2.511321 3.735406 1.467612 5.551800 6.801558 3.694312 5.716281 2.553864 3.278364 3.213173 1.535727 0.000000 4.537189 2.727695 5.437155 3.371135 3.616901 3.644140 1.393321 2.726616 4.361087 2.545611 3.607397 3.641134 3.504533 0.000000 2.734191 3.691644 5.425535 5.390440 1.259815 3.703295 1.410043 1.419271 4.527230 2.466615 3.111334 4.620259 4.933313 2.466770 0.000000 4.102925 4.098722 6.780525 4.292075 4.168429 2.429114 2.429412 2.430265 5.647155 3.823136 4.788278 4.958575 4.590172 1.376117 2.908903 0.000000 2.776593 5.056720 7.465193 5.632358 3.734674 1.257745 2.869680 1.448544 6.349969 4.386853 5.205123 5.959254 5.700342 2.469308 2.582642 1.471329 0.000000 5.318624 5.021625 7.837802 4.444234 5.678755 2.906594 3.826759 3.816734 6.684044 5.078546 6.051131 5.754989 5.123982 2.535056 4.419260 1.510510 2.542216 0.000000 5.243837 2.082919 3.420672 4.810684 2.619484 6.012463 2.115916 3.978037 3.128587 1.101950 2.225848 3.207082 4.290874 3.224696 2.661382 4.397412 4.791148 5.692399 0.000000 7.595505 3.349610 2.126106 4.082446 5.170973 8.018292 4.375122 6.301751 1.110199 3.385875 2.211565 2.214267 2.656441 4.987800 5.161660 6.175232 6.850518 7.143035 4.148501 0.000000 5.204621 3.066956 3.426476 4.358890 2.991286 5.907345 2.556225 4.025375 2.197715 2.194828 1.103904 2.935562 3.196891 3.478620 2.940064 4.463775 4.769935 5.710401 3.022450 2.406022 0.000000 5.657447 3.261412 2.669430 5.406728 2.820132 6.918895 3.196528 4.715667 2.225493 2.204542 1.100929 3.365473 4.283608 4.437299 3.355729 5.545777 5.743432 6.904739 2.390927 2.795439 1.778085 0.000000 8.291268 2.074269 2.453990 2.698331 5.923986 8.097667 4.333008 6.668732 2.199834 3.239550 3.348922 1.100975 2.180598 4.486320 5.586492 5.802627 6.890927 6.466305 3.832442 2.796719 3.980073 4.149579 0.000000 6.545125 2.841106 4.147429 2.130658 4.949192 6.023213 3.210913 4.955192 2.748913 3.133468 2.925974 2.193622 1.111575 3.067657 4.285221 4.009438 4.960611 4.664628 4.229266 2.737171 2.553075 3.998096 3.106565 0.000000 8.297670 3.446819 3.902004 2.138075 6.420724 7.764117 4.729219 6.697114 2.846482 4.201496 3.829279 2.155856 1.110846 4.590477 5.897842 5.618900 6.698779 6.069999 5.185598 2.563007 3.771961 4.816832 2.474361 1.805317 0.000000 5.627103 2.243959 5.119667 2.409794 4.440906 4.583911 2.101752 3.817426 4.096530 2.670343 3.737772 3.041860 2.835838 1.094494 3.407609 2.171378 3.483720 2.805519 3.424009 4.732363 3.759432 4.690517 3.732543 2.713232 3.928295 0.000000 8.058654 3.776561 0.990397 5.679078 5.165383 9.050554 5.022026 6.968203 2.024626 3.601774 2.683825 3.274243 4.518514 5.995926 5.587643 7.296858 7.819732 8.458714 3.700843 2.455973 3.550796 2.441102 3.436977 4.767604 4.650616 5.823527 0.000000 8.165600 3.795835 5.625413 0.989772 6.901461 6.825398 4.715780 6.416988 4.555014 4.751612 5.071153 3.285349 2.025826 3.902721 6.004309 4.584141 5.928960 4.481529 5.713076 4.646135 4.938936 6.168224 3.550408 2.465393 2.361252 3.022439 6.477741 0.000000 6.226073 4.678012 7.532054 3.675106 6.159975 3.990803 4.043406 4.594351 6.423691 5.047540 6.039167 5.301646 4.600362 2.651247 4.926860 2.164454 3.477636 1.103281 5.718405 6.880170 5.798340 6.983219 5.878437 4.348068 5.503263 2.462461 8.249806 3.659527 0.000000 5.480319 5.712545 8.622195 5.343327 6.146407 2.887694 4.465597 4.158910 7.554365 5.743206 6.855808 6.605782 6.103903 3.261447 4.910276 2.164990 2.825315 1.104893 6.198374 8.096173 6.589419 7.640896 7.261227 5.702866 7.080306 3.572930 9.236492 5.419368 1.794653 0.000000 5.501537 5.778316 8.431487 4.895497 6.170838 2.889139 4.471058 4.174167 7.171075 5.766180 6.534791 6.326975 5.489009 3.267171 4.928516 2.167274 2.832427 1.105242 6.472250 7.484208 6.024115 7.396993 7.094711 4.894504 6.326812 3.582760 9.020041 4.743150 1.798294 1.769366 0.000000 C10H13ClN2O5 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 0 263.57039999999984 AuxInfo=1/0/N:18,11,14,13,16,9,12,10,17,15,1,7,8,4,3,6,5,2/CRV:3.3,5.3,9.3,10.3,16.1,17.1/rA:31ClOOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s1;s3;s2s7;s9s10;s2s9;s4s12;s7;s5s7s8;s14;s6s8s16;s16;s10;s9;s11;s11;s12;s13;s13;s14;s3;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6162395 0.2454159 0.1850436 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= 48621 LenC2= 8542 LenP2D= 27826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.49D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1332.88128381599 -1331.81666998927 1.064613826718 -1332.87947522746 -1.062805238190 -1333.29272416326 -0.413248935798 -1333.29913205275 -0.006407889492 -1333.35518473254 -0.056052679787 -1333.35854142863 -0.003356696090 -1333.35919233130 -0.000650902669 -1333.35927081757 -0.000078486269 -1333.35927875431 -0.000007936739 -1333.35927064960 0.000008104706 -1333.35927080089 -0.000000151288 -1333.35927099426 -0.000000193370 -1333.35927112229 -0.000000128033 -1333.35927118163 -0.000000059344 -1333.35927118412 -0.000000002486 -1333.35927118435 -0.000000000228 -1333.35927118439 -0.000000000041 -1333.35927118440 -0.000000000008 -1333.35927118 19 1.328192348688e+03 -6.203868877596e+03 2.009036024311e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754943. IVT= 159348 IEndB= 159348 NGot= 2818572288 MDV= 2553786426 LenX= 2553786426 LenY= 2553740189 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604885. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.06D-14 1.04D-09 XBig12= 3.53D+02 1.24D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.06D-14 1.04D-09 XBig12= 2.06D+02 2.62D+00. 93 vectors produced by pass 2 Test12= 1.06D-14 1.04D-09 XBig12= 6.78D-01 1.12D-01. 93 vectors produced by pass 3 Test12= 1.06D-14 1.04D-09 XBig12= 7.47D-04 4.66D-03. 74 vectors produced by pass 4 Test12= 1.06D-14 1.04D-09 XBig12= 2.07D-07 5.27D-05. 10 vectors produced by pass 5 Test12= 1.06D-14 1.04D-09 XBig12= 2.54D-11 6.22D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.04D-09 XBig12= 6.46D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 458 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.430 6.186 172.390 7.416 -0.010 88.727 343.515 29.473 328.531 34.470 0.482 153.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1685.600S Sat Sep 2 10:40:18 2017 -100.73663 -18.79596 -18.79002 -18.78431 -18.76139 -18.75351 -14.09911 -14.07898 -10.05658 -10.02253 -10.01762 -9.98802 -9.97871 -9.97805 -9.96579 -9.93637 -9.93267 -9.90133 -9.21308 -7.04327 -7.02336 -7.02300 -1.00340 -0.98573 -0.96457 -0.95558 -0.95063 -0.90406 -0.87639 -0.76420 -0.74498 -0.73719 -0.71802 -0.65454 -0.64561 -0.61405 -0.59668 -0.56858 -0.54988 -0.51819 -0.49928 -0.49558 -0.48024 -0.47079 -0.45212 -0.44688 -0.42954 -0.42081 -0.41186 -0.39813 -0.39104 -0.38672 -0.37951 -0.37174 -0.36756 -0.35896 -0.35178 -0.34795 -0.34241 -0.32261 -0.31575 -0.30709 -0.29508 -0.29425 -0.28399 -0.25320 -0.25259 -0.24849 -0.24244 -0.23661 -0.22099 -0.21153 -0.10936 -0.07754 -0.04433 0.00173 0.01949 0.03649 0.04428 0.05328 0.06635 0.07963 0.08152 0.09400 0.09909 0.10250 0.11064 0.11675 0.12353 0.12864 0.13287 0.14947 0.15976 0.16149 0.17029 0.18008 0.18211 0.19554 0.20299 0.21225 0.21730 0.22271 0.23326 0.23637 0.25319 0.26060 0.26501 0.27685 0.28041 0.28682 0.29501 0.30302 0.31422 0.32055 0.33433 0.34262 0.35067 0.35293 0.35907 0.36811 0.38353 0.38716 0.39416 0.40726 0.42148 0.42905 0.44098 0.44909 0.45906 0.46485 0.47454 0.48939 0.50763 0.51056 0.53717 0.54678 0.56572 0.58241 0.59027 0.62008 0.62564 0.62936 0.64333 0.65973 0.67921 0.68902 0.70441 0.72766 0.76547 0.77677 0.78581 0.78853 0.80244 0.81203 0.82501 0.83245 0.84739 0.86082 0.86721 0.88441 0.90681 0.91307 0.93040 0.95958 0.96513 0.98392 0.99332 1.01644 1.03135 1.03903 1.05656 1.06770 1.08136 1.08623 1.10406 1.11569 1.13842 1.15427 1.17701 1.18847 1.22039 1.25991 1.27145 1.32288 1.36212 1.45380 1.51829 1.64887 1.67578 1.69964 1.73023 1.78701 5.83928 5.88888 5.90931 8.62704 22.30291 22.38048 22.41732 22.49486 22.54164 22.55445 22.59373 22.61517 22.62651 22.72811 31.42676 31.47967 41.45300 41.50498 41.53054 41.54594 41.55306 217.49354 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 Cl O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H 0.199420 -0.255517 -0.428511 -0.444718 -0.248798 -0.217185 -0.196567 -0.529839 -0.129819 -0.000163 -0.547024 -0.044254 -0.377802 -0.239380 0.325813 0.218985 0.184798 -0.766956 0.288133 0.215600 0.240654 0.287343 0.288531 0.212046 0.218086 0.339532 0.342212 0.354488 0.218692 0.250105 0.242096 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 Cl O O O O O N N C C C C C C C C C C 0.199420 -0.255517 -0.086300 -0.090229 -0.248798 -0.217185 -0.196567 -0.529839 0.085781 0.287971 -0.019027 0.244276 0.052330 0.100152 0.325813 0.218985 0.184798 -0.056064 0.00000 -2.32883591e+00 4.88364454e-01 1.49256740e+00 1.90430392e+02 6.18553930e+00 1.72389847e+02 7.41572871e+00 -1.00334146e-02 8.87266429e+01 -11.3391 -7.0201 -4.4396 -0.0018 -0.0017 0.0003 29.8558 42.9409 62.6056 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7709 42.9199 62.5777 89.7984 95.5384 112.5459 119.0582 127.2325 153.6265 198.0379 203.3772 211.8853 254.0664 274.6176 280.2034 293.0728 299.2151 311.5144 328.0332 333.4612 383.8357 432.9730 446.0070 459.3547 465.8824 503.1886 572.2664 655.8206 675.4892 699.0790 719.4832 729.6902 761.3052 793.3577 809.2726 856.4247 867.0133 939.6066 940.9017 958.2281 970.3729 984.3854 1006.6323 1039.3193 1045.5958 1053.1758 1060.2382 1070.5150 1079.1709 1093.3409 1160.5519 1176.0358 1182.9125 1199.8083 1231.0961 1249.6012 1252.5579 1268.7681 1287.6896 1307.6358 1333.4277 1337.0688 1349.8014 1381.8769 1387.2745 1403.0940 1417.1862 1450.5042 1451.1287 1467.1905 1471.3576 1595.0033 1629.0776 1648.1549 2940.7280 2974.1764 2986.8576 2995.4438 3036.8151 3064.6733 3068.0479 3097.3329 3097.6829 3109.1057 3151.2596 3569.1928 3576.0606 4.9922 6.2259 7.0159 7.0135 4.5499 3.3936 2.2265 1.7223 4.3279 4.2743 4.0458 9.2414 5.4652 1.2611 2.9891 1.9196 1.8604 9.9712 5.4272 5.4571 6.2707 8.9081 3.4475 7.4690 3.2166 3.0518 4.4526 5.6746 4.8972 8.1738 7.9787 6.9333 4.6871 6.0611 3.8376 3.1462 4.0119 1.3855 2.4968 3.4132 4.6402 2.0004 1.8761 2.9191 2.6243 1.5513 3.9120 3.4533 2.7120 3.9236 1.2347 1.7345 2.4554 1.1849 1.2696 1.6912 1.3399 1.6609 1.4126 1.5830 1.6476 1.6362 1.3868 1.5664 2.1772 1.2486 1.4615 1.0450 1.0890 1.0789 1.0745 10.7445 12.0514 6.5860 1.0554 1.0853 1.0360 1.1052 1.0646 1.0884 1.0977 1.1005 1.0887 1.1015 1.0955 1.0663 1.0667 0.0026 0.0068 0.0162 0.0333 0.0245 0.0253 0.0186 0.0164 0.0602 0.0988 0.0986 0.2444 0.2079 0.0560 0.1383 0.0971 0.0981 0.5701 0.3441 0.3575 0.5443 0.9839 0.4040 0.9286 0.4113 0.4553 0.8591 1.4380 1.3166 2.3536 2.4335 2.1750 1.6005 2.2477 1.4808 1.3596 1.7768 0.7207 1.3023 1.8465 2.5743 1.1421 1.1201 1.8578 1.6904 1.0138 2.5909 2.3317 1.8609 2.7634 0.9798 1.4134 2.0244 1.0050 1.1337 1.5559 1.2386 1.5753 1.3801 1.5948 1.7260 1.7234 1.4887 1.7623 2.4687 1.4482 1.7294 1.2954 1.3511 1.3684 1.3706 16.1049 18.8440 10.5407 5.3776 5.6564 5.4456 5.8426 5.7846 6.0228 6.0877 6.2205 6.1549 6.2733 6.4094 8.0032 8.0374 4.6155 0.8657 1.6132 5.1626 9.0584 1.7051 2.4416 3.0270 8.7300 6.9594 9.3985 3.7942 1.3302 127.2336 13.8253 64.9679 119.5567 3.9351 0.6323 24.2649 1.3599 4.3141 2.2922 4.9418 8.5758 36.5842 26.2683 2.9895 7.0759 4.5914 25.1978 25.4795 2.5516 6.6322 44.3789 2.5375 17.3680 24.0108 62.9984 8.0674 79.4247 18.3353 13.7621 93.4170 56.7868 2.3474 96.9428 11.1684 29.9692 22.0441 51.1321 25.5505 10.8665 24.5589 2.2224 35.6107 27.3037 200.9032 12.8244 16.9098 24.6842 25.1042 7.8585 3.5856 34.1457 10.2047 0.6817 14.2736 12.0933 8.2669 5.2164 517.2427 74.3018 273.5219 36.3914 53.0941 23.6872 67.1998 12.5665 7.7320 14.5659 11.3620 15.4074 12.5356 40.6385 9.1061 8.1607 17 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.06 0.02 0.16 -0.03 0.04 0.00 -0.03 0.04 -0.04 0.06 -0.03 0.22 -0.03 0.02 0.00 -0.02 0.01 -0.02 -0.01 0.02 -0.07 -0.03 0.02 0.03 0.04 -0.05 -0.03 -0.01 0.02 -0.10 0.02 -0.09 -0.15 0.04 -0.01 0.08 0.13 -0.10 0.14 0.01 0.01 -0.13 -0.02 0.02 -0.01 0.01 0.01 -0.13 -0.01 0.02 -0.04 0.02 0.01 -0.20 -0.02 0.10 -0.17 0.10 -0.13 -0.01 0.07 -0.21 -0.15 -0.02 -0.08 -0.28 0.01 0.06 0.15 0.18 -0.15 0.04 0.19 -0.15 0.22 0.01 0.01 -0.16 -0.04 0.02 -0.12 0.16 -0.09 0.28 0.03 0.01 -0.25 0.04 -0.04 -0.19 0.00 0.06 -0.21 -0.01 0.03 0.01 -0.04 -0.07 -0.07 -0.08 0.06 0.25 0.17 0.00 -0.14 0.03 -0.02 -0.17 -0.10 0.04 0.22 -0.01 -0.04 -0.11 -0.03 0.00 -0.02 0.07 0.04 0.10 -0.01 -0.06 -0.09 0.04 -0.05 -0.06 0.07 0.01 0.02 0.19 0.04 -0.06 -0.04 -0.03 -0.06 0.00 -0.02 -0.11 -0.07 -0.01 0.03 -0.07 0.01 0.09 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