Gaussian 09 GINC-KIMIK2029 CBGUSER 000258116 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.15069999999992 0 1 AuxInfo=1/0/N:13,18,16,15,14,12,7,11,9,6,8,17,10,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:32O1OO1NN2C3CC3C3C3CC3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4;s5s8;s1s4s6;s7;s8;s4;s9;s12;s14s15;s2s3s11;s2;s7;s7;s11;s11;s12;s13;s13;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6490.inp" -scrdir="/scratch/" chk=000258116.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258116 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 11 11 11 12 12 13 13 13 14 14 15 15 16 18 18 18 10 17 18 17 8 10 13 6 9 7 10 11 19 20 9 12 14 17 21 22 15 23 24 25 26 16 27 16 28 29 30 31 32 1.2179 1.3811 1.4518 1.2074 1.412 1.424 1.4837 1.3026 1.4071 1.5042 1.5047 1.5305 1.1156 1.1151 1.4255 1.4174 1.4172 1.5004 1.1214 1.1115 1.385 1.0878 1.1025 1.1024 1.1114 1.3832 1.0932 1.4115 1.0916 1.089 1.0942 1.0948 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 8 8 10 6 5 5 7 6 6 6 11 11 19 4 4 9 5 5 8 1 1 4 7 7 7 17 17 21 8 8 15 4 4 4 24 24 25 9 9 16 12 12 16 14 14 15 2 2 3 2 2 2 30 30 31 2 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 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 18 10 13 13 9 7 10 10 11 19 20 19 20 20 9 12 12 8 14 14 4 6 6 17 21 22 21 22 22 15 23 23 24 25 26 25 26 26 16 27 27 16 28 28 15 29 29 3 11 11 30 31 32 31 32 32 116.791 121.8175 120.0719 118.1106 119.3516 119.5239 123.7944 116.6681 111.7733 109.2574 110.1879 109.8901 110.245 105.2811 117.8608 122.8342 119.3048 122.2515 117.9736 119.7742 119.3526 125.7324 114.9128 110.8533 110.1794 111.2952 108.8769 110.3307 105.1318 119.6364 120.4148 119.9487 110.9683 110.961 109.7529 109.6712 107.6879 107.6872 119.9674 118.5362 121.4963 121.1569 119.7721 119.071 120.1599 120.3815 119.4586 121.6897 108.1154 130.1948 108.894 102.71 110.1874 111.977 110.7241 112.0331 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 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 18 18 17 17 17 10 10 13 13 8 8 13 13 8 8 8 10 10 10 9 9 6 6 5 5 5 10 10 10 5 5 7 7 6 6 6 19 19 19 20 20 20 4 4 12 12 4 4 9 9 5 5 8 8 7 7 21 21 22 22 8 8 23 23 9 9 27 27 12 12 28 28 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 18 18 18 8 8 8 8 10 10 10 10 13 13 13 13 13 13 6 6 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 3 11 30 31 32 9 12 9 12 1 6 1 6 24 25 26 24 25 26 7 10 8 14 11 19 20 11 19 20 1 4 1 4 17 21 22 17 21 22 17 21 22 5 14 5 14 15 23 15 23 16 27 16 27 2 3 2 3 2 3 16 28 16 28 15 29 15 29 14 29 14 29 -1.812 178.0962 -71.8302 169.3095 49.7938 -0.029 -179.8691 -179.919 0.2409 178.6824 -0.8195 -1.4255 179.0726 60.9927 -61.2055 179.8963 -118.9013 118.9005 0.0023 177.9017 -0.7118 -0.2645 -179.9633 122.8849 -115.2708 -0.0629 -58.4046 63.4397 178.6477 -178.2243 1.2409 3.1259 -177.409 -179.0584 60.354 -55.8614 59.4621 -61.1255 -177.3409 -56.1432 -176.7308 67.0539 0.6379 -179.6686 -179.5161 0.1774 179.6774 -0.3059 -0.1605 179.8561 179.6401 -0.3169 -0.0663 179.9766 164.3102 -15.7921 -74.3325 105.5652 40.5587 -139.5436 0.0335 -179.9677 -179.9831 0.0158 -0.062 179.9912 179.8937 -0.053 0.0798 -179.9729 -179.919 0.0283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8032 LenP2D= 26205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.12D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00319 0.00370 0.00585 0.00834 0.01032 0.01247 0.01604 0.01680 0.01725 0.01787 0.01948 0.02009 0.02014 0.02083 0.02112 0.02138 0.02157 0.02203 0.03771 0.04168 0.04421 0.04726 0.05171 0.05421 0.07225 0.07639 0.08969 0.09370 0.10168 0.10565 0.12550 0.13022 0.15497 0.15997 0.15999 0.16000 0.16000 0.16004 0.16021 0.16037 0.16047 0.16393 0.20486 0.21959 0.22095 0.22265 0.23116 0.24409 0.24535 0.24977 0.25004 0.25007 0.25127 0.25438 0.25859 0.28289 0.29540 0.29828 0.31545 0.31951 0.32092 0.32255 0.32421 0.32461 0.32832 0.33414 0.33421 0.34158 0.34272 0.34281 0.34434 0.34507 0.34641 0.34949 0.35165 0.37274 0.38913 0.39835 0.40891 0.42365 0.43506 0.43842 0.44610 0.46783 0.48053 0.49551 0.61224 0.78105 1.00421 RFO step: Lambda=-8.15577565D-08. 1 2 3 0.00161740 0.00000119 0.00000000 0.00000049 0.00000004 0.00000004 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 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 2.40441 2.64606 2.80273 2.36584 2.65978 2.68545 2.79165 2.50932 2.65441 2.85344 2.82260 2.92639 2.08875 2.08254 2.71586 2.68560 2.68311 2.86877 2.09089 2.08811 2.65885 2.06588 2.08640 2.08665 2.07865 2.65307 2.06761 2.68481 2.07006 2.06801 2.08453 2.07677 2.08465 2.01593 2.12832 2.10338 2.05148 2.07528 2.08401 2.15822 2.04093 1.95727 1.91585 1.88889 1.88481 1.92580 1.89025 2.05939 2.13762 2.08617 2.13103 2.06603 2.08612 2.12165 2.14744 2.01409 1.94802 1.91467 1.94730 1.88523 1.89771 1.86815 2.09033 2.10557 2.08728 1.92959 1.93027 1.87218 1.90928 1.91134 1.91079 2.10577 2.04664 2.13077 2.11171 2.08067 2.09081 2.08626 2.10067 2.09625 2.14298 1.92518 2.21496 1.92539 1.82889 1.92480 1.94050 1.90342 1.94022 -0.01924 3.11145 -1.03483 -3.12489 1.06887 0.00373 -3.13795 -3.13890 0.00261 3.13516 -0.00940 -0.00542 3.13320 1.05743 -1.05997 3.14047 -2.08515 2.08064 -0.00211 3.13096 -0.00247 -0.00404 3.14059 1.94671 -2.24136 -0.18161 -1.20251 0.89261 2.95235 -3.13559 0.00902 0.01399 -3.12459 3.12390 1.03500 -1.03216 1.01079 -1.07810 3.13792 -1.05217 -3.14107 1.07495 0.00348 -3.14118 -3.13802 0.00050 3.14091 -0.00027 -0.00077 3.14123 3.13867 -0.00212 0.00003 -3.14076 2.96214 -0.19092 -1.21486 1.91527 0.80665 -2.34641 0.00053 -3.14112 -3.14147 0.00006 -0.00029 -3.14148 3.14047 -0.00073 0.00001 3.14121 -3.14153 -0.00033 0.00009 -0.00010 0.00002 -0.00010 0.00002 -0.00004 0.00002 0.00005 0.00000 -0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 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 0.00008 -0.00011 -0.00003 -0.00005 0.00001 -0.00010 0.00003 0.00007 -0.00002 0.00000 -0.00014 -0.00006 0.00005 0.00002 0.00002 -0.00001 0.00002 -0.00009 0.00003 0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00002 -0.00005 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 0.00008 -0.00002 0.00002 0.00000 -0.00001 -0.00014 -0.00005 0.00019 0.00019 0.00003 -0.00014 0.00002 0.00005 -0.00015 -0.00004 0.00006 -0.00002 0.00002 0.00000 -0.00002 -0.00010 0.00000 0.00010 0.00005 -0.00003 0.00004 -0.00002 -0.00001 -0.00003 0.00003 0.00001 -0.00003 -0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00006 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00004 -0.00003 0.00007 -0.00009 -0.00008 0.00005 -0.00004 0.00006 0.00008 -0.00009 0.00013 -0.00212 -0.00199 -0.00207 -0.00009 -0.00009 0.00003 0.00002 0.00023 0.00018 0.00011 0.00007 0.00003 0.00005 0.00000 0.00014 0.00016 0.00011 -0.00011 0.00007 0.00004 0.00002 0.00101 0.00118 0.00093 0.00084 0.00101 0.00075 -0.00022 -0.00018 -0.00004 0.00000 -0.00059 -0.00057 -0.00054 -0.00076 -0.00073 -0.00071 -0.00061 -0.00059 -0.00056 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00039 -0.00016 -0.00042 -0.00019 -0.00046 -0.00023 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00003 0.00003 0.00005 0.00000 -0.00002 -0.00002 -0.00005 0.00011 -0.00011 0.00006 -0.00002 0.00000 -0.00004 0.00005 0.00007 0.00000 -0.00009 -0.00007 -0.00008 -0.00002 0.00003 0.00000 -0.00005 0.00000 0.00006 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00012 -0.00001 -0.00014 0.00015 -0.00007 -0.00006 0.00003 0.00003 -0.00016 0.00007 0.00004 -0.00003 0.00007 0.00003 -0.00001 -0.00005 0.00006 0.00004 -0.00001 -0.00003 0.00016 -0.00018 0.00002 0.00001 0.00016 -0.00015 0.00005 -0.00003 -0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00014 -0.00006 -0.00008 0.00002 0.00003 -0.00008 0.00003 0.00000 0.00001 0.00015 -0.00003 0.00039 0.00033 0.00035 -0.00002 0.00004 -0.00014 -0.00007 -0.00021 -0.00011 -0.00010 0.00000 0.00027 0.00025 0.00025 0.00016 0.00014 0.00014 -0.00021 -0.00023 0.00008 0.00005 0.00020 0.00011 0.00020 0.00023 0.00013 0.00022 0.00035 0.00025 0.00033 0.00023 -0.00052 -0.00069 -0.00065 -0.00048 -0.00065 -0.00062 -0.00053 -0.00070 -0.00067 0.00005 0.00008 -0.00002 0.00001 -0.00009 -0.00012 -0.00002 -0.00005 0.00004 0.00004 0.00001 0.00001 0.00185 0.00166 0.00209 0.00190 0.00205 0.00187 0.00001 -0.00003 0.00004 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00005 0.00006 0.00020 -0.00022 0.00003 -0.00007 0.00001 -0.00014 0.00008 0.00014 -0.00003 -0.00008 -0.00021 -0.00014 0.00004 0.00005 0.00002 -0.00006 0.00002 -0.00003 0.00003 0.00003 -0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00005 0.00020 -0.00002 -0.00012 0.00015 -0.00008 -0.00020 -0.00002 0.00022 0.00004 0.00009 -0.00011 -0.00002 0.00011 -0.00013 -0.00005 0.00001 0.00004 0.00006 -0.00001 -0.00005 0.00006 -0.00018 0.00012 0.00005 0.00013 -0.00011 0.00002 -0.00004 -0.00006 0.00000 -0.00001 0.00001 -0.00004 -0.00006 -0.00003 0.00006 0.00000 0.00008 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00002 -0.00003 0.00001 0.00010 -0.00009 -0.00001 -0.00007 -0.00005 -0.00003 -0.00001 0.00006 0.00009 0.00006 0.00009 -0.00174 -0.00166 -0.00172 -0.00011 -0.00005 -0.00011 -0.00005 0.00001 0.00007 0.00001 0.00007 0.00030 0.00030 0.00025 0.00030 0.00030 0.00025 -0.00032 -0.00016 0.00012 0.00007 0.00122 0.00129 0.00112 0.00107 0.00114 0.00097 0.00013 0.00007 0.00029 0.00023 -0.00111 -0.00126 -0.00120 -0.00124 -0.00139 -0.00133 -0.00114 -0.00129 -0.00123 0.00001 0.00006 -0.00004 0.00000 -0.00006 -0.00009 0.00000 -0.00003 0.00005 0.00003 0.00001 -0.00001 0.00146 0.00150 0.00167 0.00171 0.00159 0.00163 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00003 0.00001 2.40461 2.64584 2.80276 2.36577 2.65980 2.68531 2.79173 2.50946 2.65438 2.85335 2.82240 2.92625 2.08878 2.08259 2.71588 2.68555 2.68312 2.86874 2.09092 2.08814 2.65882 2.06589 2.08640 2.08663 2.07864 2.65302 2.06762 2.68481 2.07005 2.06800 2.08451 2.07677 2.08460 2.01613 2.12830 2.10326 2.05163 2.07520 2.08381 2.15820 2.04115 1.95731 1.91595 1.88878 1.88479 1.92591 1.89012 2.05934 2.13763 2.08621 2.13109 2.06602 2.08607 2.12171 2.14726 2.01420 1.94808 1.91480 1.94719 1.88525 1.89767 1.86809 2.09034 2.10556 2.08729 1.92954 1.93021 1.87215 1.90933 1.91134 1.91087 2.10578 2.04666 2.13074 2.11169 2.08066 2.09084 2.08628 2.10064 2.09627 2.14308 1.92510 2.21495 1.92531 1.82884 1.92477 1.94049 1.90348 1.94030 -0.01918 3.11155 -1.03656 -3.12655 1.06714 0.00362 -3.13800 -3.13901 0.00256 3.13518 -0.00933 -0.00541 3.13327 1.05773 -1.05967 3.14072 -2.08485 2.08093 -0.00186 3.13063 -0.00263 -0.00392 3.14066 1.94793 -2.24007 -0.18049 -1.20145 0.89374 2.95333 -3.13546 0.00909 0.01428 -3.12436 3.12279 1.03375 -1.03336 1.00955 -1.07949 3.13659 -1.05331 3.14083 1.07372 0.00350 -3.14112 -3.13807 0.00051 3.14085 -0.00036 -0.00078 3.14120 3.13872 -0.00209 0.00003 -3.14078 2.96360 -0.18942 -1.21319 1.91698 0.80824 -2.34478 0.00052 -3.14114 -3.14145 0.00007 -0.00030 -3.14148 3.14047 -0.00071 0.00002 3.14121 -3.14150 -0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000017 0.006192 0.001618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.493373e-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 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 11 11 11 12 12 13 13 13 14 14 15 15 16 18 18 18 10 17 18 17 8 10 13 6 9 7 10 11 19 20 9 12 14 17 21 22 15 23 24 25 26 16 27 16 28 29 30 31 32 1.2724 1.4002 1.4831 1.2519 1.4075 1.4211 1.4773 1.3279 1.4047 1.51 1.4937 1.5486 1.1053 1.102 1.4372 1.4212 1.4198 1.5181 1.1064 1.105 1.407 1.0932 1.1041 1.1042 1.1 1.4039 1.0941 1.4207 1.0954 1.0943 1.1031 1.099 1.1031 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 8 8 10 6 5 5 7 6 6 6 11 11 19 4 4 9 5 5 8 1 1 4 7 7 7 17 17 21 8 8 15 4 4 4 24 24 25 9 9 16 12 12 16 14 14 15 2 2 3 2 2 2 30 30 31 2 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 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 18 10 13 13 9 7 10 10 11 19 20 19 20 20 9 12 12 8 14 14 4 6 6 17 21 22 21 22 22 15 23 23 24 25 26 25 26 26 16 27 27 16 28 28 15 29 29 3 11 11 30 31 32 31 32 32 115.5044 121.9438 120.5148 117.5414 118.9046 119.405 123.6569 116.9365 112.1434 109.7704 108.2255 107.9914 110.3401 108.3032 117.9945 122.4767 119.5288 122.099 118.3747 119.5261 121.5618 123.0393 115.3987 111.6136 109.7024 111.5723 108.0155 108.7308 107.0373 119.7673 120.6402 119.5925 110.5573 110.5962 107.268 109.3934 109.512 109.4799 120.6519 117.264 122.0841 120.992 119.2135 119.7946 119.5339 120.3597 120.1065 122.7837 110.305 126.9079 110.3165 104.7879 110.2828 111.1824 109.0579 111.1662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 17 17 17 10 10 13 13 8 8 13 13 8 8 8 10 10 10 9 9 6 6 5 5 5 10 10 10 5 5 7 7 6 6 6 19 19 19 20 20 20 4 4 12 12 4 4 9 9 5 5 8 8 7 7 21 21 22 22 8 8 23 23 9 9 27 27 12 12 28 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 17 17 18 18 18 8 8 8 8 10 10 10 10 13 13 13 13 13 13 6 6 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 3 11 30 31 32 9 12 9 12 1 6 1 6 24 25 26 24 25 26 7 10 8 14 11 19 20 11 19 20 1 4 1 4 17 21 22 17 21 22 17 21 22 5 14 5 14 15 23 15 23 16 27 16 27 2 3 2 3 2 3 16 28 16 28 15 29 15 29 14 29 14 -1.1022 178.2731 -59.2911 -179.043 61.2416 0.2135 -179.7915 -179.8457 0.1493 179.6317 -0.5385 -0.3108 179.5191 60.5861 -60.7317 179.9355 -119.4706 119.2116 -0.1211 179.3905 -0.1413 -0.2313 179.9425 111.5383 -128.4202 -10.4055 -68.8989 51.1426 169.1573 -179.656 0.5169 0.8015 -179.0256 178.9862 59.3013 -59.1386 57.9141 -61.7708 179.7893 -60.2851 180.03 61.5901 0.1996 -179.9761 -179.7955 0.0287 179.9607 -0.0157 -0.0444 179.9792 179.8325 -0.1217 0.0017 -179.9525 169.718 -10.9388 -69.6062 109.737 46.2176 -134.4392 0.0301 -179.9732 -179.9932 0.0035 -0.0163 -179.9936 179.9356 -0.0417 0.0004 179.9778 -179.9963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15069999999992 AuxInfo=1/0/N:13,18,16,15,14,12,7,11,9,6,8,17,10,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:32O1OO1NN2C3CC3C3C3CC3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4;s5s8;s1s4s6;s7;s8;s4;s9;s12;s14s15;s2s3s11;s2;s7;s7;s11;s11;s12;s13;s13;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.966338 0.000000 4.881684 2.262126 0.000000 2.282778 6.616021 6.505991 0.000000 3.596454 5.721017 5.235526 2.836858 0.000000 2.426429 4.829731 4.373802 2.469196 1.302584 0.000000 2.913466 3.675182 2.887048 3.830055 2.426988 1.504164 0.000000 3.572161 7.350294 7.165487 1.412006 2.480452 2.807151 4.310363 0.000000 4.046773 6.929158 6.589373 2.430436 1.407094 2.339541 3.727979 1.425484 0.000000 1.217854 5.304385 5.106393 1.423989 2.478125 1.504677 2.560894 2.478230 2.829363 0.000000 2.987765 2.333915 2.459140 4.393619 3.523995 2.512498 1.530459 5.091530 4.703635 3.061472 0.000000 4.766664 8.703560 8.582705 2.484579 3.758060 4.221791 5.725250 1.417404 2.453348 3.789075 6.478024 0.000000 2.731429 7.464361 7.501245 1.483737 4.320420 3.840195 5.053652 2.508950 3.799346 2.494042 5.399579 2.925501 0.000000 5.463830 7.985170 7.609718 3.731145 2.420522 3.611554 4.845486 2.458995 1.417153 4.246390 5.864435 2.822985 4.967601 0.000000 5.978871 9.525205 9.347417 3.733317 4.206668 5.000071 6.468247 2.422511 2.800246 4.900090 7.323832 1.384955 4.310181 2.422252 0.000000 6.276526 9.211081 8.922326 4.227170 3.690628 4.762316 6.105021 2.816224 2.424854 5.091041 7.067017 2.435795 5.166682 1.383218 1.411462 0.000000 4.221327 1.381082 1.207413 5.837621 4.761238 3.835520 2.495659 6.537520 6.049278 4.459127 1.500389 7.938456 6.798946 7.126411 8.745865 8.395115 0.000000 6.274067 1.451849 2.683489 8.023847 7.035118 6.170183 4.891553 8.766929 8.296735 6.680552 3.696942 10.133230 8.847214 9.311149 10.938308 10.572444 2.413052 0.000000 2.956653 4.065689 2.768833 4.150721 3.119843 2.148037 1.115635 4.768763 4.322840 2.853116 2.179161 6.159616 5.232830 5.466653 6.969565 6.681076 2.746893 5.116966 0.000000 4.006154 3.895932 2.886224 4.626598 2.532364 2.159526 1.115078 4.827113 3.938364 3.506090 2.183295 6.200328 5.961147 4.794847 6.737901 6.144357 2.725897 4.965078 1.773070 0.000000 2.256351 2.711614 3.079680 4.063691 3.977718 2.780558 2.187245 5.026245 4.955844 2.731023 1.121435 6.362903 4.807528 6.248414 7.373886 7.331169 2.144188 4.049746 2.533311 3.115430 0.000000 3.474667 2.468659 3.241335 4.491344 3.508661 2.758701 2.193917 5.028067 4.583538 3.357848 1.111483 6.345681 5.529791 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0.92077 0.82989 0.01028 0.03142 0.21004 1.17444 0.81393 0.78753 0.23792 0.83495 0.91032 0.78361 0.07619 0.10522 0.15812 1.17420 0.81417 0.72273 0.66143 0.84559 0.95291 0.90279 0.07476 0.23618 0.14643 1.17429 0.81406 0.74956 0.52515 0.89935 0.94304 0.80890 0.04303 0.12481 0.25339 1.17422 0.81437 0.73104 0.72281 0.96036 0.79882 0.93639 0.21888 0.12198 0.18847 1.17438 0.81399 0.75748 0.55007 0.92745 0.92942 0.76322 0.02992 0.18527 0.21627 1.17439 0.81408 0.75634 0.53731 0.94270 0.90966 0.76333 0.14448 -0.02087 0.21477 1.17436 0.81414 0.75411 0.51627 0.92755 0.92127 0.78253 0.03163 0.08497 0.21900 1.17459 0.81394 0.80793 0.21637 0.91475 0.72910 0.82439 0.04815 0.17185 0.06416 1.17433 0.81432 0.75314 0.66195 0.68707 0.97863 0.98530 0.05935 0.19982 0.19618 0.50187 0.25646 0.50446 0.24704 0.49359 0.20227 0.50491 0.23766 0.51848 0.22650 0.51017 0.24644 0.51023 0.24674 0.49746 0.21378 0.51223 0.22022 0.51716 0.24848 0.51773 0.24266 0.51511 0.24952 0.51550 0.25346 0.51259 0.24711 3.7774 0.5311 2.2326 4.4199 -82.9432 -101.3339 -109.6469 5.1900 -5.3923 0.9208 15.0315 -3.3593 -11.6722 5.1900 -5.3923 0.9208 -3.1400 2.5077 -5.0692 33.0906 -3.1349 59.5743 9.9138 10.2809 -1.2535 13.9241 -5742.6007 -1095.8373 -359.4681 46.0105 -200.9099 70.7099 -67.8035 18.6720 -100.9677 -1216.4010 -1318.2023 -254.1349 -32.8284 12.8916 37.9434 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 0 232.15069999999992 AuxInfo=1/0/N:13,18,16,15,14,12,7,11,9,6,8,17,10,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:32O1OO1NN2C3CC3C3C3CC3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4;s5s8;s1s4s6;s7;s8;s4;s9;s12;s14s15;s2s3s11;s2;s7;s7;s11;s11;s12;s13;s13;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.164521 0.000000 4.859594 2.329471 0.000000 2.351844 6.760790 6.522179 0.000000 3.641813 5.767202 5.241959 2.844733 0.000000 2.433567 4.928173 4.378564 2.464001 1.327876 0.000000 2.885014 3.761032 2.883098 3.832003 2.451971 1.509973 0.000000 3.634597 7.438689 7.174902 1.407497 2.486752 2.810716 4.320235 0.000000 4.106913 6.974188 6.593592 2.438332 1.404652 2.353594 3.745656 1.437169 0.000000 1.272362 5.478186 5.127967 1.421077 2.488520 1.493658 2.560162 2.473262 2.834665 0.000000 3.158803 2.395940 2.480859 4.473881 3.486029 2.537882 1.548577 5.109304 4.672457 3.182749 0.000000 4.830995 8.785166 8.595259 2.479690 3.768999 4.229915 5.739791 1.421160 2.469502 3.784680 6.491782 0.000000 2.779319 7.628788 7.507453 1.477278 4.321690 3.821642 5.038416 2.504982 3.805447 2.478551 5.500315 2.921634 0.000000 5.526701 7.996249 7.619580 3.737386 2.425818 3.636142 4.876752 2.468327 1.419839 4.254493 5.804373 2.837329 4.972917 0.000000 6.065504 9.590574 9.377980 3.751038 4.232270 5.033282 6.508608 2.446394 2.828182 4.919169 7.323238 1.407002 4.328406 2.440496 0.000000 6.365453 9.247265 8.954680 4.250861 3.718756 4.805888 6.155911 2.844185 2.453472 5.117873 7.037799 2.461053 5.189324 1.403943 1.420740 0.000000 4.316436 1.400232 1.251948 5.912138 4.774263 3.880854 2.536640 6.576418 6.060997 4.555811 1.518087 7.974936 6.879138 7.121872 8.781610 8.415539 0.000000 6.434901 1.483141 2.731851 8.167949 7.099061 6.269413 4.970191 8.868286 8.362161 6.841805 3.769809 10.232268 9.006520 9.351865 11.028915 10.638868 2.439009 0.000000 2.748188 4.076405 2.727398 4.108460 3.216513 2.151936 1.105317 4.791884 4.401914 2.770057 2.162683 6.192211 5.139371 5.590339 7.061390 6.814947 2.742116 5.111850 0.000000 3.951596 4.023725 2.908936 4.586533 2.516944 2.129644 1.102034 4.796684 3.916789 3.466147 2.190653 6.177024 5.906138 4.796574 6.742322 6.163686 2.796073 5.092994 1.789213 0.000000 2.497559 2.715375 3.105451 4.146537 3.924458 2.785218 2.185778 5.029004 4.906271 2.867267 1.106449 6.359385 4.925997 6.165822 7.351357 7.277732 2.137239 4.083674 2.505094 3.101134 0.000000 3.793462 2.545970 3.233178 4.659211 3.431156 2.812141 2.208474 5.083317 4.533028 3.575482 1.104979 6.394782 5.751164 5.516337 7.100670 6.730841 2.145438 3.983303 3.097481 2.564977 1.778100 0.000000 5.005955 9.321415 9.196773 2.745192 4.669892 4.912928 6.401069 2.190531 3.466822 4.161648 7.066184 1.093217 2.588375 3.930404 2.166553 3.446231 8.552570 10.770563 6.752859 6.962741 6.776243 7.030707 0.000000 3.534797 8.550768 8.215595 2.132320 4.827035 4.454290 5.700059 2.821752 4.164139 3.209180 6.357811 2.905657 1.104077 5.191476 4.248037 5.233667 7.702366 9.901369 5.691087 6.499473 5.843805 6.670478 2.386300 0.000000 3.529392 7.998448 8.160477 2.132904 4.831744 4.458391 5.709740 2.823396 4.166954 3.208094 5.977783 2.906179 1.104206 5.194246 4.248902 5.235597 7.402165 9.412475 5.952424 6.564158 5.363149 6.059537 2.384938 1.802190 0.000000 2.227342 7.191328 7.085408 2.087345 4.749423 3.956459 4.913372 3.385797 4.524926 2.469801 5.222728 3.995388 1.099974 5.808931 5.397995 6.176016 6.481692 8.500514 4.855587 5.895292 4.491900 5.619013 3.682372 1.800055 1.799804 0.000000 6.099782 7.905677 7.457957 4.590005 2.601951 3.926096 4.912698 3.443182 2.153218 4.851604 5.852539 3.930858 5.920423 1.094133 3.448313 2.190895 7.033181 9.184966 5.687203 4.590555 6.393839 5.501791 5.024047 6.180994 6.184432 6.677242 0.000000 6.986433 10.633244 10.462848 4.638824 5.327635 6.107408 7.591787 3.435506 3.923611 5.895760 8.381289 2.164278 4.968494 3.431973 1.095429 2.182913 9.851766 12.081649 8.122311 7.837242 8.363756 8.141771 2.481510 4.756337 4.756427 6.066159 4.358411 0.000000 7.440764 10.077674 9.781394 5.345198 4.597236 5.771307 7.048960 3.938490 3.446408 6.185042 7.933707 3.448662 6.257794 2.172951 2.185376 1.094344 9.265992 11.442842 7.737675 6.940191 8.245970 7.562631 4.343074 6.256003 6.257979 7.259392 2.538275 2.513984 0.000000 6.399374 2.133678 2.710968 8.344983 7.495817 6.537181 5.193226 9.168967 8.761330 6.971855 4.113060 10.548766 9.082392 9.839753 11.433409 11.121062 2.725476 1.103084 5.100129 5.417484 4.269014 4.574555 11.024504 9.928098 9.563376 8.471779 9.733215 12.486998 11.974149 0.000000 7.061354 2.059011 3.797490 8.748220 7.787765 6.985592 5.797002 9.448278 8.986101 7.483880 4.453028 10.767390 9.523498 9.954361 11.561536 11.199091 3.318462 1.098980 6.027571 5.962876 4.647785 4.479128 11.273980 10.476195 9.823076 9.010447 9.804345 12.588343 11.991437 1.816763 0.000000 7.009589 2.133305 2.723389 8.609803 7.198147 6.506846 5.133398 9.186363 8.523250 7.280615 4.139558 10.565774 9.573261 9.403547 11.260071 10.740029 2.739135 1.103150 5.308900 5.018645 4.691487 4.295149 11.190852 10.428230 10.022263 9.144278 9.112779 12.331229 11.477905 1.796776 1.816642 0.000000 0.9790023 0.1804768 0.1611355 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8007 LenP2D= 26085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.48D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -837.545549715560 -837.358668306070 0.186881409490 -837.798344283522 -0.439675977451 -837.848950934921 -0.050606651399 -837.892870125572 -0.043919190651 -837.904479609287 -0.011609483715 -837.905747334811 -0.001267725524 -837.905845032718 -0.000097697908 -837.905873583185 -0.000028550467 -837.905876284290 -0.000002701104 -837.905989461758 -0.000113177468 -837.905989244316 0.000000217442 -837.905989649578 -0.000000405262 -837.905989676720 -0.000000027142 -837.905989690516 -0.000000013796 -837.905989691522 -0.000000001006 -837.905989691558 -0.000000000036 -837.905989691593 -0.000000000035 -837.905989692 18 8.346668023336e+02 -4.452282093257e+03 1.531484361268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48614280e+00 2.08962400e-01 8.78352860e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.051778436 0.054572204 0.004126283 0.006934222 0.001200939 0.018669098 -0.020237702 -0.006027591 -0.066133627 0.009921987 -0.002388008 0.000660231 0.016952097 -0.017179503 -0.001616106 -0.012298516 0.017038140 -0.000479370 -0.000660710 -0.003099682 -0.011836225 -0.003942447 0.007246284 0.001183885 -0.006145542 -0.006666678 -0.002452677 0.045721979 -0.047125669 -0.004152520 0.007147458 0.008792964 0.005762213 -0.007893288 0.012778049 0.001711619 -0.006308556 0.004782065 0.000170508 -0.012161255 -0.002200866 -0.002753280 0.012466221 -0.007238523 0.000422909 0.013792971 -0.005554403 0.001097356 0.020729007 0.004960839 0.054862723 -0.003040876 -0.001232694 0.005444849 -0.000326941 -0.000141703 0.005368529 0.005293207 0.005798833 0.003910914 -0.002439396 -0.008275563 -0.004222882 -0.003724798 0.000362841 -0.004172750 0.001393934 0.003244179 0.001151910 0.001932575 -0.001548731 -0.000781291 0.001645984 -0.001749726 0.000621977 0.002419032 -0.008773356 -0.001774346 -0.002170739 0.000764576 -0.000243436 0.002515118 0.001001260 0.000752463 0.002195792 -0.003132738 -0.000427164 -0.006647355 0.003150637 -0.002582953 -0.007037098 -0.000400073 0.000926395 -0.004247926 -0.002958302 -0.003215233 0.066133627 0.015044542 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -837.918629004154 -837.918867939566 -0.000238935411 -837.918868655830 -0.000000716264 -837.919014750249 -0.000146094419 -837.919008126644 0.000006623605 -837.919015304306 -0.000007177662 -837.919015497308 -0.000000193003 -837.919015566951 -0.000000069643 -837.919015573648 -0.000000006697 -837.919015573866 -0.000000000218 -837.919015573932 -0.000000000065 -837.919015573934 -0.000000000003 -837.919015574 12 8.339774934154e+02 -4.430292356494e+03 1.520911527569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13251 0.85918 0.97150 0.86501 1.18598 1.12669 1.06399 0.36142 0.29829 0.39396 1.13242 0.85926 0.95385 0.89069 0.99354 1.25853 1.15834 0.18320 0.47458 0.36204 1.13254 0.85916 0.97704 0.85707 1.27409 1.01563 1.08609 0.40267 0.37990 0.25506 1.15923 0.83095 0.82508 0.73586 0.98406 0.97717 1.10968 0.07784 0.10541 0.39546 1.15980 0.83019 0.89137 0.76456 0.94698 1.12144 0.84368 -0.06404 0.21320 0.26522 1.17446 0.81392 0.77135 0.42233 0.92390 0.85915 0.75948 -0.08289 0.14027 0.21481 1.17422 0.81418 0.72282 0.69000 0.84504 0.96185 0.88402 0.06165 0.20266 0.11811 1.17436 0.81395 0.76641 0.31396 0.90647 0.85602 0.82162 -0.11931 -0.02562 0.16810 1.17431 0.81399 0.76218 0.36225 0.86250 0.91872 0.82459 0.00499 0.02949 0.21123 1.17449 0.81396 0.78573 0.25800 0.82454 0.90215 0.77573 0.09160 0.10231 0.17386 1.17423 0.81416 0.72600 0.65877 0.83570 0.95408 0.90102 0.07560 0.23948 0.14481 1.17432 0.81409 0.74859 0.54097 0.89347 0.93723 0.80530 0.04383 0.12104 0.25613 1.17421 0.81435 0.73281 0.72302 0.96567 0.79724 0.93726 0.21158 0.11607 0.18726 1.17440 0.81400 0.75730 0.56227 0.91996 0.92837 0.75952 0.02700 0.17904 0.21811 1.17443 0.81410 0.75656 0.54823 0.93632 0.90283 0.75835 0.14375 -0.01945 0.21934 1.17439 0.81417 0.75402 0.52940 0.91690 0.91911 0.77701 0.03768 0.08605 0.22203 1.17469 0.81397 0.80919 0.24644 0.89890 0.71066 0.81069 0.04443 0.18371 0.05377 1.17437 0.81434 0.75144 0.67204 0.67455 0.97662 0.97791 0.06488 0.20254 0.19786 0.50463 0.24632 0.50936 0.24398 0.50206 0.20245 0.50754 0.23382 0.51592 0.23208 0.50941 0.24805 0.50947 0.24892 0.50110 0.20834 0.51154 0.22255 0.51511 0.25224 0.51475 0.24732 0.50995 0.24824 0.51319 0.25449 0.51010 0.24933 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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.258517 -0.266462 -0.239231 -0.200739 0.027602 0.003220 -0.474548 0.324039 0.035759 0.097618 -0.523846 -0.334954 -0.659481 -0.339976 -0.234459 -0.230760 0.253543 -0.506557 0.249050 0.246667 0.295495 0.258638 0.252007 0.242533 0.241612 0.290557 0.265910 0.232648 0.237929 0.241809 0.232323 0.240573 0.00000 1.53261944e+00 2.33966501e-03 9.62942356e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8955 0.0059 2.4476 4.6006 -79.5728 -102.3217 -110.2727 6.1601 -5.7429 1.5785 17.8162 -4.9326 -12.8836 6.1601 -5.7429 1.5785 -22.1987 -6.9862 -5.8478 35.1377 -9.0042 63.8912 9.9052 9.3395 -0.8828 10.6554 -5621.8702 -1144.1871 -365.7409 60.9026 -203.0667 55.2334 -45.6845 29.3777 -75.1518 -1231.8774 -1335.7571 -261.8961 -18.7436 17.5382 31.1284 0 -837.9190156 5.084E-9 3.52E-5 13.2459264,-3.6672869,-9.5786395,4.5799023,-4.269681,1.1735923 C01 [X(C13H14N2O3)] 1.5326194 0.0023397 0.9629424 @ -0.000081046 0.000054626 0.000015082 0.000075359 0.000042341 -0.000087047 0.000051000 -0.000007657 0.000085675 -0.000093897 0.000001369 -0.000016345 0.000017604 -0.000061492 -0.000009003 -0.000066536 0.000097329 0.000032743 0.000025763 0.000000592 0.000008431 0.000050509 -0.000013261 0.000008937 -0.000013775 0.000027819 -0.000005755 0.000138707 -0.000091542 -0.000014598 0.000014987 0.000018629 -0.000025390 -0.000010368 -0.000010639 -0.000005224 0.000035783 0.000016395 0.000024408 0.000015360 0.000001986 -0.000002780 0.000003370 0.000017473 0.000000812 -0.000016633 0.000001071 -0.000009984 -0.000113117 -0.000034322 -0.000004940 -0.000037443 -0.000028084 0.000002206 -0.000014700 -0.000007324 -0.000004049 0.000003386 -0.000011546 -0.000007167 -0.000000376 -0.000002890 0.000028646 0.000008452 -0.000016903 -0.000009691 -0.000002169 0.000007179 -0.000002362 -0.000008382 0.000001869 -0.000002970 -0.000005612 -0.000005401 -0.000002402 -0.000002466 -0.000000310 0.000002334 0.000005472 0.000000422 -0.000006701 -0.000002124 0.000004021 -0.000006546 -0.000000022 0.000004166 -0.000007209 0.000004791 -0.000004435 0.000013882 0.000007050 -0.000008669 0.000004742 0.000011072 0.000007190 0.000002264 232.15069999999992 AuxInfo=1/0/N:13,18,16,15,14,12,7,11,9,6,8,17,10,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:32O1OO1NN2C3CC3C3C3CC3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4;s5s8;s1s4s6;s7;s8;s4;s9;s12;s14s15;s2s3s11;s2;s7;s7;s11;s11;s12;s13;s13;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000258116 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:13,18,16,15,14,12,7,11,9,6,8,17,10,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:32O1OO1NN2C3CC3C3C3CC3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4;s5s8;s1s4s6;s7;s8;s4;s9;s12;s14s15;s2s3s11;s2;s7;s7;s11;s11;s12;s13;s13;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7205.inp" -scrdir="/scratch/" chk=000258116-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258116 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000149 0.000041 0.081594 0.017880 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.987176e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1237.4843642427 208 488 208 65 65 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 32 32 32 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 0 232.15069999999992 AuxInfo=1/0/N:13,18,16,15,14,12,7,11,9,6,8,17,10,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:32O1OO1NN2C3CC3C3C3CC3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4;s5s8;s1s4s6;s7;s8;s4;s9;s12;s14s15;s2s3s11;s2;s7;s7;s11;s11;s12;s13;s13;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.164520 0.000000 4.859594 2.329471 0.000000 2.351845 6.760790 6.522180 0.000000 3.641812 5.767202 5.241958 2.844733 0.000000 2.433567 4.928174 4.378565 2.464001 1.327875 0.000000 2.885013 3.761033 2.883098 3.832003 2.451970 1.509973 0.000000 3.634597 7.438689 7.174902 1.407496 2.486752 2.810715 4.320235 0.000000 4.106913 6.974189 6.593592 2.438332 1.404652 2.353594 3.745656 1.437170 0.000000 1.272362 5.478186 5.127967 1.421078 2.488519 1.493658 2.560161 2.473262 2.834665 0.000000 3.158803 2.395940 2.480858 4.473881 3.486029 2.537883 1.548577 5.109304 4.672457 3.182749 0.000000 4.830995 8.785166 8.595259 2.479691 3.768999 4.229915 5.739791 1.421160 2.469502 3.784681 6.491783 0.000000 2.779319 7.628788 7.507453 1.477277 4.321690 3.821641 5.038415 2.504981 3.805447 2.478552 5.500316 2.921634 0.000000 5.526702 7.996249 7.619580 3.737387 2.425819 3.636142 4.876752 2.468328 1.419839 4.254493 5.804374 2.837329 4.972917 0.000000 6.065504 9.590575 9.377980 3.751037 4.232271 5.033282 6.508608 2.446394 2.828182 4.919169 7.323238 1.407001 4.328405 2.440496 0.000000 6.365452 9.247266 8.954680 4.250860 3.718757 4.805887 6.155911 2.844185 2.453472 5.117873 7.037799 2.461052 5.189323 1.403942 1.420740 0.000000 4.316436 1.400232 1.251948 5.912139 4.774262 3.880855 2.536641 6.576418 6.060996 4.555811 1.518087 7.974937 6.879138 7.121872 8.781610 8.415539 0.000000 6.434900 1.483141 2.731851 8.167949 7.099060 6.269413 4.970191 8.868285 8.362160 6.841805 3.769809 10.232268 9.006520 9.351865 11.028914 10.638868 2.439009 0.000000 2.748188 4.076405 2.727398 4.108460 3.216512 2.151936 1.105318 4.791883 4.401914 2.770057 2.162684 6.192211 5.139371 5.590339 7.061390 6.814947 2.742117 5.111850 0.000000 3.951595 4.023726 2.908936 4.586534 2.516943 2.129644 1.102034 4.796684 3.916789 3.466146 2.190652 6.177024 5.906137 4.796574 6.742322 6.163686 2.796073 5.092994 1.789213 0.000000 2.497559 2.715376 3.105451 4.146537 3.924457 2.785219 2.185779 5.029004 4.906271 2.867267 1.106450 6.359386 4.925998 6.165822 7.351356 7.277732 2.137239 4.083674 2.505095 3.101135 0.000000 3.793460 2.545971 3.233178 4.659211 3.431155 2.812141 2.208474 5.083316 4.533027 3.575481 1.104979 6.394781 5.751164 5.516337 7.100669 6.730840 2.145439 3.983304 3.097481 2.564977 1.778100 0.000000 5.005956 9.321416 9.196773 2.745192 4.669893 4.912928 6.401069 2.190531 3.466822 4.161649 7.066185 1.093217 2.588375 3.930404 2.166553 3.446230 8.552571 10.770564 6.752859 6.962741 6.776244 7.030707 0.000000 3.534797 8.550768 8.215595 2.132319 4.827035 4.454290 5.700058 2.821752 4.164140 3.209180 6.357811 2.905658 1.104077 5.191476 4.248037 5.233667 7.702366 9.901369 5.691087 6.499473 5.843805 6.670478 2.386301 0.000000 3.529392 7.998448 8.160478 2.132904 4.831745 4.458392 5.709739 2.823396 4.166955 3.208095 5.977784 2.906180 1.104206 5.194246 4.248902 5.235597 7.402166 9.412475 5.952424 6.564158 5.363149 6.059536 2.384939 1.802190 0.000000 2.227343 7.191328 7.085408 2.087344 4.749423 3.956459 4.913372 3.385796 4.524926 2.469801 5.222729 3.995389 1.099974 5.808931 5.397995 6.176016 6.481692 8.500514 4.855587 5.895292 4.491900 5.619013 3.682373 1.800054 1.799804 0.000000 6.099782 7.905678 7.457957 4.590006 2.601952 3.926096 4.912698 3.443183 2.153219 4.851605 5.852539 3.930858 5.920423 1.094133 3.448313 2.190895 7.033181 9.184966 5.687203 4.590555 6.393840 5.501790 5.024047 6.180994 6.184432 6.677242 0.000000 6.986433 10.633245 10.462848 4.638824 5.327635 6.107407 7.591786 3.435506 3.923611 5.895761 8.381289 2.164278 4.968494 3.431972 1.095429 2.182913 9.851766 12.081649 8.122311 7.837241 8.363756 8.141770 2.481510 4.756338 4.756427 6.066159 4.358411 0.000000 7.440764 10.077674 9.781394 5.345198 4.597236 5.771307 7.048960 3.938490 3.446408 6.185041 7.933707 3.448661 6.257793 2.172950 2.185376 1.094344 9.265992 11.442841 7.737675 6.940190 8.245969 7.562630 4.343073 6.256003 6.257979 7.259391 2.538274 2.513984 0.000000 6.399374 2.133677 2.710968 8.344983 7.495816 6.537182 5.193226 9.168967 8.761330 6.971855 4.113060 10.548766 9.082392 9.839753 11.433409 11.121062 2.725475 1.103084 5.100130 5.417484 4.269014 4.574555 11.024504 9.928098 9.563376 8.471780 9.733215 12.486997 11.974149 0.000000 7.061354 2.059010 3.797489 8.748220 7.787764 6.985592 5.797002 9.448277 8.986101 7.483880 4.453028 10.767391 9.523498 9.954361 11.561536 11.199091 3.318461 1.098980 6.027571 5.962875 4.647784 4.479128 11.273980 10.476194 9.823076 9.010447 9.804345 12.588343 11.991436 1.816763 0.000000 7.009588 2.133304 2.723389 8.609803 7.198146 6.506846 5.133399 9.186362 8.523249 7.280614 4.139557 10.565774 9.573261 9.403547 11.260070 10.740028 2.739135 1.103150 5.308901 5.018645 4.691486 4.295149 11.190852 10.428230 10.022263 9.144278 9.112779 12.331229 11.477904 1.796777 1.816641 0.000000 C13H14N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:13,18,16,15,14,12,7,11,9,6,8,17,10,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:32O1OO1NN2C3CC3C3C3CC3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4;s5s8;s1s4s6;s7;s8;s4;s9;s12;s14s15;s2s3s11;s2;s7;s7;s11;s11;s12;s13;s13;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9790024 0.1804768 0.1611355 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= 9316 NPrTT= 48006 LenC2= 8007 LenP2D= 26085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.48D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -837.554219518423 -837.252633897608 0.301585620815 -837.795855908165 -0.543222010556 -837.826244838318 -0.030388930154 -837.895520622793 -0.069275784474 -837.916168998247 -0.020648375454 -837.918552737760 -0.002383739513 -837.918844827352 -0.000292089592 -837.918931059481 -0.000086232129 -837.918937028164 -0.000005968683 -837.918966465461 -0.000029437297 -837.918965803536 0.000000661925 -837.918966806032 -0.000001002496 -837.918966795488 0.000000010545 -837.918966889618 -0.000000094130 -837.918966891383 -0.000000001765 -837.918966891619 -0.000000000236 -837.918966891631 -0.000000000012 -837.918966891664 -0.000000000033 -837.918966892 19 8.339776953703e+02 -4.430292999167e+03 1.520911972663e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811852. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.39D-15 1.01D-09 XBig12= 6.93D+02 1.91D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.39D-15 1.01D-09 XBig12= 2.61D+02 3.70D+00. 96 vectors produced by pass 2 Test12= 9.39D-15 1.01D-09 XBig12= 6.63D-01 8.82D-02. 96 vectors produced by pass 3 Test12= 9.39D-15 1.01D-09 XBig12= 2.21D-04 1.39D-03. 73 vectors produced by pass 4 Test12= 9.39D-15 1.01D-09 XBig12= 3.60D-08 2.55D-05. 9 vectors produced by pass 5 Test12= 9.39D-15 1.01D-09 XBig12= 3.89D-12 1.77D-07. 3 vectors produced by pass 6 Test12= 9.39D-15 1.01D-09 XBig12= 1.22D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 469 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.838 24.028 161.339 16.936 -2.163 98.438 484.499 85.349 341.680 59.389 -3.336 184.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1932.900S 2018-02-22T10:57:29.000+01:00 -18.80162 -18.75599 -18.74876 -14.07678 -14.02003 -10.02326 -10.01496 -9.97671 -9.96403 -9.95626 -9.94591 -9.94366 -9.92981 -9.92858 -9.92238 -9.92167 -9.91035 -9.90166 -1.00211 -0.96752 -0.92468 -0.90516 -0.86658 -0.78958 -0.73087 -0.70122 -0.69618 -0.68054 -0.65862 -0.61547 -0.59483 -0.56222 -0.55938 -0.52288 -0.49843 -0.48370 -0.46616 -0.44826 -0.43840 -0.43072 -0.42735 -0.41674 -0.40845 -0.40537 -0.39591 -0.38550 -0.38077 -0.37525 -0.36261 -0.35604 -0.35092 -0.33796 -0.33768 -0.33373 -0.32999 -0.30543 -0.30235 -0.29884 -0.28265 -0.25230 -0.24826 -0.23477 -0.22299 -0.20996 -0.20483 -0.10570 -0.05515 -0.04275 -0.03902 0.02181 0.04977 0.05992 0.08009 0.09199 0.09719 0.10434 0.11512 0.11742 0.12376 0.12633 0.13577 0.14408 0.15325 0.15619 0.16036 0.16344 0.16826 0.17234 0.17593 0.18942 0.19402 0.20135 0.20652 0.20992 0.22613 0.23133 0.23414 0.24700 0.24887 0.25282 0.26149 0.26405 0.26461 0.27438 0.28255 0.29379 0.29789 0.30370 0.30917 0.32513 0.32766 0.33013 0.34079 0.34968 0.35733 0.36260 0.37121 0.37735 0.38726 0.39194 0.39443 0.40041 0.40663 0.41082 0.42165 0.42970 0.44211 0.44724 0.45855 0.46346 0.48650 0.49807 0.50325 0.51645 0.52693 0.54708 0.56073 0.57869 0.59018 0.60148 0.61059 0.62815 0.64032 0.65697 0.66367 0.66791 0.69935 0.71825 0.73198 0.74766 0.79344 0.81639 0.82550 0.83486 0.84042 0.85476 0.86347 0.87900 0.90265 0.92165 0.93157 0.93785 0.96494 0.96902 0.99291 0.99970 1.01078 1.02723 1.04733 1.05258 1.06102 1.06969 1.07870 1.11020 1.12621 1.14081 1.15525 1.16923 1.19145 1.24209 1.27507 1.29639 1.32375 1.44565 1.46091 1.48304 1.51287 1.64615 1.70277 1.72096 22.27819 22.36539 22.44843 22.50862 22.53516 22.54481 22.56018 22.59048 22.63612 22.64396 22.65862 22.67720 22.75580 31.50302 31.54688 41.50532 41.54162 41.56561 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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.258645 -0.266484 -0.239282 -0.200766 0.027549 0.003335 -0.474437 0.323980 0.035675 0.097890 -0.523937 -0.334841 -0.659450 -0.339980 -0.234515 -0.230773 0.253661 -0.506558 0.249000 0.246635 0.295500 0.258633 0.251954 0.242517 0.241596 0.290540 0.265894 0.232683 0.237933 0.241794 0.232323 0.240576 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 N N C C C C C C C C C C C C C -0.258645 -0.266484 -0.239282 -0.200766 0.027549 0.003335 0.021198 0.323980 0.035675 0.097890 0.030196 -0.082887 0.115203 -0.074085 -0.001832 0.007160 0.253661 0.208135 0.00000 -1.51841129e+00 1.75667492e-01 -9.69448023e-01 2.60838155e+02 2.40279229e+01 1.61338582e+02 1.69364292e+01 -2.16263463e+00 9.84382010e+01 -9.3764 -4.6458 -0.0004 0.0002 0.0004 5.9099 21.8741 30.6042 42.9851 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7442 30.5622 42.9776 67.5068 96.8285 105.0627 108.3514 143.8342 164.8906 179.1703 204.1136 248.7724 274.5342 289.9560 300.1617 331.5064 379.9102 404.3011 447.1157 470.0658 485.0371 508.2270 530.8527 557.0134 562.9094 593.1961 636.6265 671.6043 697.4477 740.2157 763.2840 770.2615 791.2938 840.5438 850.8703 866.3627 884.8777 951.1033 954.6615 987.7320 989.9077 1024.9457 1034.2301 1055.3717 1086.1097 1113.3419 1119.9816 1123.6944 1131.1230 1148.5070 1158.8972 1172.5409 1224.3184 1234.1878 1261.3055 1278.5745 1288.8822 1307.5247 1326.1432 1353.5116 1393.9953 1420.0644 1422.4055 1436.9086 1447.8206 1452.5637 1452.8472 1464.6756 1469.3820 1482.0566 1493.9900 1541.0866 1562.8269 1583.9671 1618.6960 1646.5510 2993.0988 3002.6827 3004.8324 3019.9744 3061.2512 3081.8990 3099.4992 3104.1567 3124.7943 3139.2115 3147.9415 3155.4860 3169.5979 3178.8254 5.8021 5.4148 4.5058 2.6834 1.0934 4.0312 4.3334 4.0279 3.3731 4.1310 1.1210 3.4958 3.7378 5.1822 3.4480 4.8480 4.7662 4.5630 8.6010 5.2142 3.8894 4.6186 6.7566 2.9873 3.8305 4.1368 5.8723 5.1290 6.0851 4.4056 1.4144 1.6748 3.8787 5.4487 4.3887 1.5153 3.9149 5.3834 1.4135 1.3280 4.4776 2.6112 2.0538 4.0994 2.5505 1.2665 1.3262 1.5675 2.7842 1.4378 1.4750 1.1188 1.8510 3.3794 1.4137 1.6671 2.1352 2.0565 2.6613 1.6494 7.9631 1.2849 1.1876 1.0940 1.1165 1.0506 2.0632 1.0509 2.1937 1.4094 1.0448 8.8418 7.0649 8.5348 6.8423 8.9328 1.0344 1.0361 1.0533 1.0607 1.0989 1.1025 1.1020 1.1045 1.0994 1.0863 1.1047 1.0900 1.0943 1.1000 0.0016 0.0030 0.0049 0.0072 0.0060 0.0262 0.0300 0.0491 0.0540 0.0781 0.0275 0.1275 0.1660 0.2567 0.1830 0.3139 0.4053 0.4395 1.0131 0.6788 0.5391 0.7029 1.1218 0.5461 0.7151 0.8576 1.4023 1.3630 1.7440 1.4222 0.4855 0.5855 1.4309 2.2681 1.8720 0.6701 1.8061 2.8692 0.7590 0.7633 2.5851 1.6162 1.2943 2.6902 1.7727 0.9250 0.9801 1.1662 2.0988 1.1174 1.1672 0.9063 1.6347 3.0328 1.3251 1.6057 2.0898 2.0715 2.7575 1.7803 9.1171 1.5267 1.4157 1.3308 1.3789 1.3060 2.5658 1.3283 2.7907 1.8239 1.3740 12.3721 10.1666 12.6163 10.5630 14.2688 5.4601 5.5040 5.6035 5.6998 6.0673 6.1695 6.2373 6.2705 6.3246 6.3071 6.4496 6.3943 6.4774 6.5490 1.5177 0.2915 1.7938 0.8481 0.2213 1.6070 2.2194 1.3672 4.1248 6.7608 0.3084 7.8735 13.0630 9.2295 2.2418 6.9836 12.3939 4.4771 6.8025 14.8214 6.0771 2.5317 17.7632 1.6027 2.1418 8.8970 0.7792 5.3223 7.4291 1.2144 95.5409 13.2817 2.5293 9.5133 10.6613 0.0252 7.9003 15.0452 4.5257 0.0768 1.9703 2.4789 16.9039 39.4995 32.9110 0.2386 1.4555 11.0751 296.5710 5.0052 16.1561 2.8948 23.5695 1.6285 30.3265 73.1818 87.8244 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