Gaussian 09 GINC-KIMIK2022 CBGUSER 000288225 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.09449999999998 0 1 AuxInfo=1/0/N:12,7,6,8,4,9,5,10,11,1,3,2/CRV:8.3,9.3,10.1,11.1/rA:26O1OO1CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s8;s1s5s9;s2s3s5;s2;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9624.inp" -scrdir="/scratch/" chk=000288225.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 000288225 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 16 16 16 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 (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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 10 11 12 11 5 6 13 14 10 11 15 7 16 17 8 18 19 9 20 21 10 22 23 24 25 26 1.2073 1.3733 1.454 1.2085 1.5394 1.5345 1.1112 1.1089 1.5399 1.5112 1.1266 1.5352 1.109 1.1078 1.5333 1.1084 1.109 1.5338 1.109 1.11 1.5071 1.1111 1.1105 1.0952 1.0948 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 5 6 6 13 4 4 4 10 10 11 4 4 4 7 7 16 6 6 6 8 8 18 7 7 7 9 9 20 8 8 8 10 10 22 1 1 5 2 2 3 2 2 2 24 24 25 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 6 13 14 13 14 14 10 11 15 11 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 5 9 9 3 5 5 24 25 26 25 26 26 116.9665 113.4871 109.8943 108.365 109.4128 109.6383 105.7496 112.7909 109.1914 108.9542 109.4543 107.1298 109.2532 112.8151 108.7651 110.6636 108.8281 110.2806 105.1752 113.908 109.7158 109.0376 109.645 108.6926 105.4938 113.4521 109.1727 110.0393 108.7802 109.4962 105.5924 109.4789 111.1343 109.908 111.1131 109.3168 105.8206 119.2817 123.4361 117.2762 122.4397 108.4566 129.0988 102.6179 110.2862 108.7604 112.0936 111.8956 110.8515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 11 11 15 15 4 4 10 10 15 15 4 4 4 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 22 22 23 23 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 8 9 9 9 9 9 9 11 11 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 3 5 24 25 26 10 11 15 10 11 15 10 11 15 7 16 17 7 16 17 7 16 17 1 9 1 9 1 9 2 3 2 3 2 3 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 1 5 1 5 1 5 -1.5437 179.1871 168.7438 49.1622 -72.5955 35.4851 157.4074 -83.3374 -87.3791 34.5431 153.7983 157.5153 -80.5625 38.6928 -89.1901 149.9661 34.9035 33.939 -86.9048 158.0326 149.4904 28.6466 -86.416 -132.8831 46.2564 105.343 -75.5175 -13.0038 166.1357 110.1094 -69.0958 -125.9768 54.8179 -8.9602 171.8345 77.2378 -46.0955 -161.1732 -161.9543 74.7123 -40.3653 -47.0662 -170.3995 74.5228 -57.3215 -178.8133 65.7356 66.0503 -55.4414 -170.8925 -179.1015 59.4067 -56.0443 72.4641 -50.6533 -167.4519 -165.8247 71.0579 -45.7407 -50.8912 -174.0086 69.1927 85.3439 -93.7567 -151.5261 29.3733 -35.1011 145.7983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4806 LenP2D= 16742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.64D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00193 0.00281 0.00486 0.00646 0.00882 0.01682 0.02051 0.02280 0.03206 0.03539 0.03930 0.04098 0.04350 0.04661 0.04743 0.04767 0.05221 0.05341 0.05750 0.06157 0.06683 0.07211 0.07810 0.08582 0.08648 0.08714 0.08813 0.08862 0.09484 0.10193 0.10551 0.12382 0.12537 0.13287 0.16012 0.16020 0.16265 0.16436 0.17469 0.19728 0.21940 0.24094 0.25056 0.25492 0.26537 0.27185 0.27594 0.27770 0.28474 0.28978 0.29850 0.30878 0.31485 0.32243 0.32485 0.32528 0.32583 0.32614 0.32708 0.32713 0.32724 0.32744 0.32818 0.33135 0.34228 0.34284 0.34457 0.38766 0.51798 0.85848 1.00465 RFO step: Lambda=-1.30650992D-07. 1 2 3 0.00147856 0.00000235 0.00000000 0.00000226 0.00000030 0.00000030 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 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 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 2.37713 2.63182 2.80700 2.37112 2.94321 2.93433 2.09095 2.09151 2.93724 2.88665 2.08380 2.93231 2.09234 2.09689 2.92085 2.09702 2.09432 2.95190 2.09176 2.09339 2.87562 2.08858 2.08756 2.07589 2.08420 2.08387 2.01819 2.01095 1.90338 1.86520 1.90710 1.91164 1.85942 1.97105 1.91933 1.94407 1.88771 1.85141 1.88686 1.99010 1.88614 1.92695 1.88231 1.92053 1.85174 2.01968 1.88895 1.90013 1.90536 1.88628 1.85684 1.99947 1.90094 1.92228 1.88356 1.89069 1.86169 1.91894 1.92456 1.89921 1.93611 1.88027 1.90379 2.09379 2.12578 2.06259 2.15112 1.93887 2.19307 1.82675 1.92364 1.92184 1.94303 1.94125 1.90639 -0.01942 3.10589 3.13387 1.04295 -1.06141 0.68429 2.79466 -1.39704 -1.46718 0.64318 2.73466 2.81241 -1.36041 0.73107 -1.51786 2.67279 0.65469 0.63164 -1.46089 2.80419 2.66241 0.56988 -1.44822 -2.36298 0.73092 1.79196 -1.39733 -0.22883 2.86506 2.32800 -0.83034 -1.79544 1.32940 0.20209 -2.95626 1.24094 -0.90310 -2.91452 -2.94756 1.19159 -0.81983 -0.93504 -3.07907 1.19269 -0.95245 -3.06335 1.18386 1.18290 -0.92800 -2.96398 -3.08755 1.08474 -0.95124 1.26390 -0.87634 -2.96378 -2.89884 1.24411 -0.84333 -0.88945 -3.02969 1.16606 1.49389 -1.59908 -2.65589 0.53433 -0.57332 2.61689 -0.00005 -0.00018 0.00006 -0.00012 0.00005 -0.00002 0.00000 0.00000 -0.00003 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00006 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00022 0.00012 -0.00020 0.00027 -0.00017 0.00002 0.00002 -0.00024 -0.00011 0.00002 -0.00006 0.00003 -0.00002 -0.00010 0.00000 0.00007 0.00011 0.00005 0.00001 -0.00022 0.00003 0.00000 -0.00002 -0.00001 -0.00005 0.00015 -0.00012 -0.00011 0.00005 0.00011 0.00016 -0.00009 -0.00002 -0.00034 -0.00033 0.00050 -0.00003 0.00027 -0.00013 0.00023 -0.00001 -0.00007 0.00011 -0.00013 0.00026 -0.00007 0.00007 -0.00002 -0.00012 -0.00015 0.00021 -0.00013 0.00011 0.00005 -0.00014 -0.00012 -0.00021 -0.00003 -0.00010 0.00027 0.00028 -0.00022 -0.00012 -0.00010 0.00020 0.00007 0.00015 -0.00022 -0.00009 -0.00016 0.00007 -0.00006 0.00018 0.00005 0.00029 -0.00011 0.00366 0.00386 0.00385 0.00011 0.00049 0.00039 0.00014 0.00053 0.00042 0.00027 0.00065 0.00055 0.00008 0.00009 0.00012 -0.00007 -0.00006 -0.00003 -0.00003 -0.00001 0.00002 0.00089 0.00028 0.00098 0.00038 0.00045 -0.00016 -0.00152 -0.00194 -0.00144 -0.00185 -0.00108 -0.00149 -0.00018 -0.00028 -0.00010 -0.00003 -0.00012 0.00005 -0.00016 -0.00025 -0.00008 0.00028 0.00017 0.00033 0.00035 0.00025 0.00040 0.00011 0.00000 0.00016 -0.00049 -0.00067 -0.00033 -0.00048 -0.00067 -0.00032 -0.00067 -0.00086 -0.00051 -0.00058 0.00004 -0.00057 0.00005 -0.00050 0.00011 0.00000 -0.00020 0.00008 0.00003 0.00007 0.00001 -0.00001 -0.00001 0.00000 0.00018 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00006 -0.00006 0.00005 -0.00006 0.00001 0.00006 0.00000 0.00009 0.00008 0.00000 -0.00009 0.00004 -0.00013 -0.00003 0.00013 -0.00004 0.00006 -0.00007 -0.00004 -0.00010 0.00000 0.00007 0.00001 0.00003 -0.00002 -0.00002 0.00005 -0.00001 -0.00005 0.00002 0.00002 0.00006 -0.00003 -0.00004 -0.00003 0.00001 0.00004 -0.00001 0.00007 -0.00006 0.00005 -0.00003 -0.00002 -0.00003 -0.00007 -0.00003 -0.00002 0.00006 0.00008 -0.00010 0.00013 0.00164 0.00172 0.00167 0.00029 0.00030 0.00019 0.00028 0.00028 0.00017 0.00029 0.00029 0.00018 -0.00012 -0.00027 -0.00028 -0.00009 -0.00024 -0.00024 -0.00005 -0.00020 -0.00020 -0.00064 -0.00042 -0.00073 -0.00051 -0.00056 -0.00035 -0.00023 0.00001 -0.00013 0.00012 -0.00019 0.00005 0.00004 0.00009 0.00007 0.00023 0.00028 0.00026 0.00018 0.00023 0.00021 -0.00015 -0.00010 -0.00015 -0.00020 -0.00016 -0.00020 -0.00020 -0.00016 -0.00020 0.00026 0.00028 0.00028 0.00028 0.00030 0.00030 0.00028 0.00030 0.00030 0.00039 0.00018 0.00037 0.00015 0.00040 0.00019 -0.00004 -0.00042 0.00020 -0.00017 0.00033 -0.00016 0.00001 0.00001 -0.00023 0.00007 0.00002 -0.00003 0.00003 -0.00003 -0.00011 -0.00001 0.00005 0.00016 0.00004 0.00002 -0.00022 0.00004 -0.00001 -0.00004 -0.00002 -0.00007 0.00020 -0.00017 -0.00006 -0.00001 0.00012 0.00022 -0.00009 0.00007 -0.00027 -0.00033 0.00042 0.00001 0.00014 -0.00016 0.00035 -0.00006 -0.00001 0.00004 -0.00016 0.00016 -0.00007 0.00014 -0.00001 -0.00009 -0.00016 0.00019 -0.00008 0.00010 -0.00001 -0.00013 -0.00010 -0.00015 -0.00006 -0.00014 0.00024 0.00029 -0.00018 -0.00013 -0.00003 0.00014 0.00011 0.00012 -0.00024 -0.00013 -0.00022 0.00004 -0.00008 0.00024 0.00014 0.00019 0.00002 0.00530 0.00558 0.00553 0.00040 0.00079 0.00057 0.00042 0.00081 0.00059 0.00056 0.00095 0.00073 -0.00005 -0.00018 -0.00016 -0.00017 -0.00030 -0.00027 -0.00008 -0.00021 -0.00019 0.00025 -0.00014 0.00026 -0.00013 -0.00011 -0.00050 -0.00175 -0.00192 -0.00156 -0.00173 -0.00127 -0.00144 -0.00014 -0.00018 -0.00003 0.00020 0.00015 0.00031 0.00002 -0.00002 0.00013 0.00013 0.00007 0.00018 0.00015 0.00009 0.00020 -0.00009 -0.00016 -0.00005 -0.00023 -0.00039 -0.00005 -0.00021 -0.00037 -0.00003 -0.00040 -0.00055 -0.00022 -0.00019 0.00021 -0.00020 0.00020 -0.00010 0.00030 2.37709 2.63140 2.80720 2.37095 2.94354 2.93417 2.09096 2.09152 2.93700 2.88672 2.08382 2.93228 2.09237 2.09687 2.92074 2.09701 2.09437 2.95206 2.09180 2.09341 2.87540 2.08861 2.08756 2.07586 2.08418 2.08380 2.01840 2.01077 1.90332 1.86519 1.90722 1.91185 1.85934 1.97112 1.91906 1.94374 1.88813 1.85142 1.88700 1.98994 1.88649 1.92689 1.88230 1.92058 1.85158 2.01984 1.88889 1.90027 1.90535 1.88620 1.85668 1.99966 1.90086 1.92237 1.88355 1.89056 1.86159 1.91879 1.92451 1.89907 1.93635 1.88056 1.90361 2.09366 2.12575 2.06273 2.15123 1.93899 2.19283 1.82662 1.92342 1.92187 1.94295 1.94149 1.90653 -0.01923 3.10591 3.13917 1.04853 -1.05588 0.68470 2.79545 -1.39647 -1.46676 0.64399 2.73526 2.81297 -1.35946 0.73180 -1.51791 2.67261 0.65454 0.63148 -1.46119 2.80392 2.66233 0.56967 -1.44841 -2.36272 0.73078 1.79222 -1.39747 -0.22894 2.86456 2.32625 -0.83226 -1.79701 1.32766 0.20082 -2.95769 1.24080 -0.90328 -2.91455 -2.94736 1.19175 -0.81952 -0.93502 -3.07910 1.19282 -0.95232 -3.06328 1.18404 1.18305 -0.92791 -2.96378 -3.08764 1.08458 -0.95129 1.26367 -0.87673 -2.96383 -2.89904 1.24374 -0.84336 -0.88985 -3.03024 1.16584 1.49371 -1.59886 -2.65609 0.53453 -0.57343 2.61719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000023 0.006879 0.001479 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.197539e-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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 10 11 12 11 5 6 13 14 10 11 15 7 16 17 8 18 19 9 20 21 10 22 23 24 25 26 1.2579 1.3927 1.4854 1.2547 1.5575 1.5528 1.1065 1.1068 1.5543 1.5276 1.1027 1.5517 1.1072 1.1096 1.5456 1.1097 1.1083 1.5621 1.1069 1.1078 1.5217 1.1052 1.1047 1.0985 1.1029 1.1027 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 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 11 5 5 5 6 6 13 4 4 4 10 10 11 4 4 4 7 7 16 6 6 6 8 8 18 7 7 7 9 9 20 8 8 8 10 10 22 1 1 5 2 2 3 2 2 2 24 24 25 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 6 13 14 13 14 14 10 11 15 11 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 5 9 9 3 5 5 24 25 26 25 26 26 115.634 115.2187 109.0557 106.8682 109.2688 109.5287 106.5371 112.9329 109.9696 111.387 108.1578 106.078 108.109 114.0243 108.0679 110.406 107.8484 110.0385 106.0971 115.719 108.229 108.8694 109.1689 108.076 106.3893 114.561 108.9158 110.1383 107.9201 108.3283 106.6668 109.9471 110.2694 108.8165 110.9312 107.7314 109.079 119.9652 121.7985 118.1777 123.25 111.0889 125.6538 104.665 110.2164 110.1132 111.3274 111.2254 109.2281 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 11 11 15 15 4 4 10 10 15 15 4 4 4 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 22 22 23 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 8 9 9 9 9 9 11 11 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 3 5 24 25 26 10 11 15 10 11 15 10 11 15 7 16 17 7 16 17 7 16 17 1 9 1 9 1 9 2 3 2 3 2 3 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 1 5 1 5 1 -1.1129 177.9545 179.5578 59.7564 -60.8142 39.2071 160.1222 -80.0448 -84.0634 36.8516 156.6847 161.1391 -77.9458 41.8872 -86.9669 153.1398 37.5111 36.1905 -83.7028 160.6685 152.5449 32.6516 -82.977 -135.3886 41.8784 102.6717 -80.0613 -13.1109 164.1561 133.3848 -47.575 -102.8714 76.1688 11.5788 -169.381 71.1005 -51.7435 -166.9896 -168.8827 68.2732 -46.9729 -53.5739 -176.4179 68.336 -54.5714 -175.5171 67.8299 67.7751 -53.1705 -169.8235 -176.9035 62.1509 -54.5021 72.4163 -50.2104 -169.8119 -166.091 71.2823 -48.3192 -50.9617 -173.5884 66.8101 85.5937 -91.6205 -152.1711 30.6147 -32.849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:12,7,6,8,4,9,5,10,11,1,3,2/CRV:8.3,9.3,10.1,11.1/rA:26O1OO1CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s8;s1s5s9;s2s3s5;s2;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.963229 0.000000 3.950054 2.264305 0.000000 3.548634 3.335512 3.121839 0.000000 2.376514 2.341761 2.459290 1.539449 0.000000 3.677195 4.730691 4.407860 1.534513 2.570525 0.000000 4.002479 5.595535 4.654932 2.557017 3.386023 1.535157 0.000000 3.173688 5.610531 4.501276 3.265075 3.412515 2.572076 1.533293 0.000000 2.394637 4.476628 3.221425 3.028411 2.601920 3.076851 2.564233 1.533763 0.000000 1.207347 3.474727 3.030210 2.564752 1.539938 2.879473 3.130057 2.483026 1.507109 0.000000 3.297027 1.373293 1.208548 2.486622 1.511238 3.838969 4.440826 4.385076 3.216297 2.491069 0.000000 5.179352 1.453966 2.695240 4.595321 3.708717 6.059451 6.811867 6.783554 5.523842 4.705663 2.410571 0.000000 4.191068 3.587132 2.747288 1.111169 2.183753 2.173220 2.624033 3.371957 3.053997 3.048323 2.549730 4.607348 0.000000 4.312224 3.324180 3.659616 1.108887 2.162228 2.174423 3.449910 4.322923 4.118239 3.472919 2.888452 4.535110 1.770091 0.000000 2.474169 2.337032 3.313790 2.183059 1.126584 3.017127 4.120517 4.185873 3.509954 2.159298 2.162366 3.787143 3.072319 2.361426 0.000000 4.716801 5.397799 5.219165 2.163219 3.455022 1.109007 2.164601 3.491005 4.149352 3.966448 4.639047 6.694731 2.681855 2.322489 3.747418 0.000000 3.170167 4.880865 4.880817 2.186722 2.667175 1.107816 2.182414 2.741293 3.255611 2.723715 4.136700 6.298305 3.074659 2.703917 2.779373 1.760785 0.000000 4.694073 5.657835 4.412456 2.704251 3.700945 2.175600 1.108374 2.173055 2.865122 3.651999 4.436656 6.722827 2.303848 3.551819 4.592836 2.598488 3.092688 0.000000 4.798323 6.635553 5.761418 3.480874 4.392613 2.167329 1.109019 2.161219 3.505000 4.080665 5.524693 7.882666 3.596697 4.220806 5.003949 2.368153 2.607668 1.764977 0.000000 4.070410 6.499186 5.110033 4.208601 4.409790 3.514955 2.167412 1.108973 2.162735 3.426660 5.206049 7.570730 4.105578 5.271801 5.250786 4.306852 3.776917 2.469781 2.481210 0.000000 2.924066 6.016880 5.227117 3.787317 3.758495 2.878260 2.179295 1.109950 2.172729 2.651517 4.924591 7.277862 4.160175 4.760365 4.283293 3.756104 2.610838 3.090871 2.473028 1.767350 0.000000 3.247136 4.244515 2.544453 2.915087 2.702455 3.310511 2.771140 2.194533 1.111135 2.170809 2.881457 5.117400 2.551620 3.969466 3.783297 4.283211 3.797198 2.630618 3.797586 2.592408 3.104522 0.000000 2.614522 5.063759 3.719728 4.107186 3.464303 4.142981 3.506709 2.178412 1.110467 2.147494 3.865989 5.972728 4.101420 5.179737 4.281383 5.217580 4.198161 3.789002 4.320008 2.410461 2.572511 1.772155 0.000000 5.793618 2.002290 3.728038 5.167915 4.332263 6.615557 7.537127 7.597143 6.408745 5.437826 3.251136 1.095193 5.310026 4.903076 4.151961 7.153017 6.776598 7.507221 8.570430 8.451929 8.013786 6.078672 6.898561 0.000000 5.769926 2.101508 2.547412 4.636613 4.043789 6.153728 6.800458 6.893427 5.677372 5.098989 2.634793 1.094784 4.402430 4.563517 4.340457 6.718201 6.574511 6.535552 7.871370 7.596556 7.530034 5.071989 6.177339 1.816573 0.000000 5.117780 2.082124 2.853407 5.198153 4.099489 6.583267 7.188296 6.928590 5.537402 4.776994 2.776992 1.094401 5.197106 5.318695 4.227538 7.338462 6.752644 7.131274 8.280635 7.648508 7.388164 5.180713 5.784778 1.814139 1.802556 0.000000 1.7034897 0.5881028 0.5417726 -9.94957 -9.92058 -9.90876 -9.90184 -9.89933 -9.89724 -9.89654 -1.03622 -0.98679 -0.95410 -0.76634 -0.72300 -0.69102 -0.66560 -0.60658 -0.57448 -0.52316 -0.51712 -0.47848 -0.45569 -0.44621 -0.43270 -0.42308 -0.41480 -0.39382 -0.38702 -0.37485 -0.37237 -0.36833 -0.36475 -0.34670 -0.32455 -0.31527 -0.30595 -0.30390 -0.29059 -0.28465 -0.27769 -0.26396 -0.23753 -0.20232 -0.06620 -0.03316 0.05211 0.08561 0.08719 0.09486 0.09821 0.11032 0.11460 0.12286 0.13985 0.14390 0.14837 0.15658 0.16507 0.17093 0.17531 0.17846 0.19159 0.19730 0.20490 0.21435 0.21848 0.22742 0.23384 0.24884 0.25138 0.27003 0.27764 0.28249 0.29602 0.30539 0.31082 0.31721 0.33873 0.35186 0.37165 0.38594 0.39683 0.40230 0.41623 0.42653 0.43781 0.44427 0.47079 0.47494 0.48580 0.50619 0.51195 0.52494 0.54594 0.56783 0.58344 0.58689 0.63834 0.69408 0.70964 0.72195 0.74910 0.76687 0.80584 0.83611 0.84883 0.86482 0.89016 0.91018 0.92763 0.98246 0.98758 0.99801 1.01440 1.02259 1.04896 1.05969 1.06756 1.09283 1.09575 1.12103 1.13394 1.14283 1.17704 1.20219 1.23636 1.28995 1.39631 1.42251 1.49077 1.65620 1.72922 1.75311 22.38197 22.49973 22.50748 22.54804 22.57497 22.62901 22.67501 22.67987 22.68882 41.49951 41.55135 41.55461 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13246 0.85918 0.97747 0.83006 1.12885 1.15262 1.12186 0.37958 0.31968 0.24234 1.13237 0.85928 0.95303 0.87329 0.97972 1.24563 1.21192 0.12619 0.46367 0.40296 1.13244 0.85922 0.97355 0.82738 1.30563 1.03395 1.07548 0.44155 0.35192 0.20722 1.17428 0.81420 0.72385 0.63479 0.87606 0.86980 0.91789 0.08368 0.17906 0.18065 1.17425 0.81395 0.72685 0.64011 0.87478 0.87187 0.91559 0.07035 0.04053 0.16114 1.17428 0.81423 0.72365 0.62640 0.85494 0.91781 0.89482 0.06244 0.17602 0.15319 1.17430 0.81425 0.72563 0.61264 0.90367 0.86423 0.89245 0.16740 0.07948 0.16114 1.17429 0.81425 0.72501 0.62253 0.85961 0.87147 0.92903 0.12027 0.08110 0.21533 1.17422 0.81417 0.72495 0.65358 0.87301 0.92965 0.89793 0.08141 0.19328 0.16007 1.17463 0.81373 0.79610 0.35831 0.78330 0.81955 0.86496 0.09848 0.09072 0.04849 1.17455 0.81381 0.80458 0.24260 0.86224 0.75195 0.86354 0.05313 0.15824 0.08224 1.17433 0.81431 0.75338 0.66536 0.74150 0.97662 0.93354 0.09463 0.19615 0.16058 0.51166 0.26689 0.51359 0.24944 0.49995 0.21238 0.51445 0.28054 0.51338 0.26723 0.51390 0.28650 0.51464 0.27729 0.51360 0.26721 0.51237 0.26244 0.50612 0.24675 0.50754 0.26048 0.51484 0.25023 0.51240 0.24660 0.51423 0.24552 -0.1824 2.3881 1.1375 2.6514 -58.7264 -72.2327 -80.0205 0.5657 1.4649 -3.5646 11.6002 -1.9062 -9.6940 0.5657 1.4649 -3.5646 -63.8971 -36.1130 4.9653 -7.1952 -12.8414 6.5465 -0.8876 -2.7874 8.6207 -6.4258 -1778.5747 -565.3596 -379.6168 -33.5065 15.0582 -15.6738 -26.8081 48.2373 -21.0353 -426.9131 -407.7949 -168.8756 -2.3254 16.2454 -10.1701 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 0 156.09449999999998 AuxInfo=1/0/N:12,7,6,8,4,9,5,10,11,1,3,2/CRV:8.3,9.3,10.1,11.1/rA:26O1OO1CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s8;s1s5s9;s2s3s5;s2;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.728347 0.000000 4.162134 2.330292 0.000000 3.640317 3.605690 2.992886 0.000000 2.439558 2.409146 2.478350 1.557478 0.000000 3.836326 4.963297 4.371051 1.552781 2.626352 0.000000 4.097082 5.781503 4.716780 2.604006 3.448848 1.551712 0.000000 3.231484 5.627050 4.641257 3.289394 3.453010 2.622677 1.545645 0.000000 2.432137 4.403414 3.407302 3.047064 2.639181 3.146014 2.614626 1.562079 0.000000 1.257924 3.322682 3.166470 2.593878 1.554319 2.980809 3.197784 2.525384 1.521712 0.000000 3.325185 1.392699 1.254745 2.526697 1.527552 3.916614 4.560105 4.471515 3.284902 2.495828 0.000000 4.975476 1.485401 2.738763 4.840674 3.784401 6.284858 6.995293 6.794345 5.440095 4.575110 2.436383 0.000000 4.237333 3.867923 2.550770 1.106484 2.185253 2.183896 2.685330 3.381038 3.034721 3.034088 2.589920 4.862124 0.000000 4.402476 3.680381 3.432048 1.106781 2.156637 2.187480 3.499430 4.350150 4.132477 3.494576 2.882621 4.864502 1.773815 0.000000 2.500259 2.396291 3.317709 2.212299 1.102702 3.065881 4.148101 4.184082 3.507707 2.140374 2.143944 3.879713 3.083295 2.399725 0.000000 4.900491 5.694381 5.082759 2.168755 3.506019 1.107218 2.164931 3.534538 4.197522 4.067561 4.690010 6.976655 2.659203 2.341489 3.829464 0.000000 3.405828 5.059994 4.924049 2.200893 2.742120 1.109629 2.195235 2.841797 3.394146 2.896927 4.226967 6.487029 3.087847 2.690515 2.832590 1.771583 0.000000 4.803232 5.937962 4.481229 2.770790 3.798637 2.171757 1.109696 2.178722 2.922449 3.732352 4.608817 6.997631 2.402482 3.617829 4.657997 2.531565 3.095958 0.000000 4.860418 6.815039 5.820424 3.531710 4.438085 2.179088 1.108268 2.163396 3.544491 4.128832 5.633589 8.068469 3.680954 4.283170 5.008950 2.400515 2.573921 1.775870 0.000000 4.111341 6.498523 5.260334 4.224014 4.445607 3.551766 2.173373 1.106913 2.174717 3.456186 5.292661 7.554863 4.106022 5.290467 5.244690 4.328804 3.865739 2.454997 2.496170 0.000000 2.953776 5.956407 5.361583 3.810162 3.774431 2.949729 2.189790 1.107775 2.180726 2.675801 4.972370 7.219086 4.165920 4.791255 4.256680 3.854772 2.739208 3.094661 2.464991 1.776455 0.000000 3.288451 4.262812 2.721520 2.914794 2.744746 3.338680 2.807217 2.204046 1.105227 2.176877 2.983802 5.116532 2.515185 3.962151 3.791682 4.268711 3.885566 2.687059 3.834805 2.589809 3.099506 0.000000 2.591417 4.897098 3.998345 4.120654 3.492682 4.199032 3.538527 2.184853 1.104690 2.135386 3.936915 5.794685 4.085458 5.187553 4.261195 5.257575 4.324241 3.839141 4.335523 2.416799 2.543877 1.800012 0.000000 5.433618 2.058969 3.802582 5.604160 4.466471 7.003727 7.824690 7.604114 6.271413 5.244352 3.312509 1.098514 5.768198 5.522835 4.311092 7.678250 7.076044 7.918776 8.868865 8.417117 7.916705 6.067553 6.582385 0.000000 5.732253 2.134265 2.710949 4.891036 4.146976 6.419011 7.154398 7.145105 5.865854 5.140908 2.726687 1.102911 4.754422 4.778887 4.347163 6.981754 6.770101 7.012670 8.228313 7.875231 7.687972 5.368476 6.334145 1.817809 0.000000 4.968156 2.132836 2.737289 5.253250 4.127623 6.632950 7.119027 6.721396 5.250325 4.589096 2.732660 1.102738 5.149461 5.479779 4.401115 7.420308 6.866987 7.078784 8.212896 7.364331 7.181225 4.892123 5.420508 1.816560 1.798199 0.000000 1.6645126 0.5751233 0.5228449 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4793 LenP2D= 16632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.67D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -575.986035599147 -576.083683526628 -0.097647927481 -576.182318114175 -0.098634587547 -575.527324727653 0.654993386522 -576.213883189608 -0.686558461955 -576.279799344449 -0.065916154841 -576.283631255901 -0.003831911451 -576.283765371093 -0.000134115192 -576.283793106662 -0.000027735570 -576.283795962295 -0.000002855633 -576.283783999170 0.000011963126 -576.283784222766 -0.000000223597 -576.283784153929 0.000000068837 -576.283784247325 -0.000000093396 -576.283784252395 -0.000000005070 -576.283784252533 -0.000000000138 -576.283784252553 -0.000000000020 -576.283784252552 0.000000000000 -576.283784253 18 5.741729300116e+02 -2.841665547456e+03 9.436357324104e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.17799538e-02 9.39542923e-01 4.47516330e-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 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002960513 -0.045176884 -0.063502116 -0.002678011 0.006461395 -0.018528783 0.006929828 -0.022448753 0.065677124 -0.002974443 0.010464946 0.006262598 -0.002592632 0.005086844 -0.014249531 0.004096267 0.010790880 -0.001986573 0.011115825 0.002579864 0.000410930 0.014305320 -0.002791803 0.002402480 -0.004549625 -0.011562163 0.014959929 -0.008617765 0.036966606 0.053842732 -0.000352712 0.017750218 -0.056220103 -0.006090653 0.002781101 -0.002863967 0.001452356 -0.000129623 -0.002081758 -0.000908785 -0.002512466 -0.000194338 0.002926919 -0.005389571 0.013840054 -0.000165785 -0.000724454 0.001211061 0.000161733 -0.000824611 -0.000847167 -0.001482442 0.000333994 -0.000084833 0.000230674 -0.001253113 -0.000557586 -0.001053535 0.000489479 0.000052769 -0.001354012 0.000390599 0.000449720 0.001694568 0.001539105 -0.004036288 0.000345917 0.002297054 -0.004415917 -0.006472664 -0.000931442 0.002101527 -0.002552202 0.000612168 0.005468757 -0.004374652 -0.004799370 0.002889277 0.065677124 0.016369459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -576.296267637832 -576.296296924139 -0.000029286307 -576.296296710419 0.000000213720 -576.296297053419 -0.000000343000 -576.296297134317 -0.000000080898 -576.296297142681 -0.000000008364 -576.296297143013 -0.000000000332 -576.296297143059 -0.000000000046 -576.296297143053 0.000000000005 -576.296297143 9 5.735170750587e+02 -2.819278195885e+03 9.328987860267e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O 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 -18.815682 -18.768612 -18.762110 -10.036169 -9.995832 -9.954765 -9.928185 -9.908822 -9.905799 -9.903867 -9.901758 -9.899464 -1.015857 -0.958318 -0.937674 -0.758766 -0.718052 -0.688435 -0.662275 -0.608463 -0.574951 -0.524501 -0.513625 -0.475299 -0.453937 -0.441296 -0.428171 -0.417063 -0.415610 -0.391960 -0.387528 -0.371445 -0.367113 -0.362779 -0.360993 -0.341862 -0.320339 -0.316415 -0.305370 -0.304406 -0.289285 -0.284681 -0.281371 -0.264601 -0.236337 -0.204027 -0.081841 -0.042029 0.037581 0.080585 0.087112 0.093870 0.095624 0.111109 0.119499 0.121517 0.133558 0.140117 0.150136 0.157362 0.162115 0.165594 0.171823 0.173814 0.185903 0.189044 0.196486 0.207083 0.212493 0.221091 0.230909 0.241484 0.247753 0.267600 0.271173 0.275189 0.285573 0.296791 0.311745 0.312162 0.338950 0.343932 0.357762 0.374635 0.378532 0.387653 0.400495 0.417930 0.421816 0.437745 0.459147 0.468546 0.475260 0.498166 0.503210 0.510394 0.530823 0.543669 0.563165 0.574695 0.637295 0.685090 0.717488 0.735318 0.753217 0.762172 0.783949 0.823642 0.838987 0.843824 0.877057 0.899873 0.927939 0.975107 0.987637 1.001721 1.009677 1.034507 1.044644 1.058149 1.075793 1.077931 1.104352 1.121492 1.126325 1.155318 1.170350 1.196441 1.231181 1.277038 1.397222 1.408222 1.463457 1.663273 1.691537 1.754749 22.368895 22.496020 22.501790 22.540831 22.572411 22.622519 22.662604 22.670719 22.678187 41.494359 41.532565 41.560214 29.115816 29.116995 29.116734 15.956381 15.956181 15.958393 15.954932 15.957879 15.958598 15.955635 15.958375 15.958477 2.488693 2.641255 2.822731 1.418441 1.446692 1.492195 1.615106 1.483880 1.467733 1.783445 1.243592 1.604344 1.330666 1.176542 1.275445 1.402865 1.677838 1.452196 1.305838 1.181932 1.607580 1.348544 1.418912 1.623871 1.757969 1.462121 1.570483 1.755506 1.123859 1.416972 1.365805 2.301940 2.415488 2.313660 2.155005 2.337943 2.004097 1.353366 1.153751 0.984664 1.068169 1.195854 1.168596 1.156458 1.249295 1.717450 1.307767 1.352810 1.311780 1.177650 1.362725 1.531624 1.509988 1.472609 1.516104 1.427299 1.275464 1.177957 1.330840 1.535331 1.420459 1.531843 1.587186 1.359079 1.536923 1.796476 1.244771 1.890072 1.893380 1.652274 1.568944 2.301820 1.891395 2.211015 2.174852 2.351031 2.188407 2.047670 2.527710 2.315216 2.344068 1.986603 2.349965 2.122539 2.495247 2.278852 1.904242 1.730626 2.388882 2.289948 2.395472 2.553602 2.563994 2.200962 2.575795 2.802109 2.775725 2.791235 2.802377 2.741142 2.952621 2.931872 2.917806 3.100510 2.972218 2.709553 2.514063 2.833879 2.828078 2.740585 2.669091 2.702257 2.639538 2.760184 2.838563 2.835954 2.750297 2.715364 2.914065 2.969718 2.921724 5.075452 5.128215 5.374966 57.411868 57.411584 57.393661 57.405543 57.410502 57.392062 57.378624 57.386782 57.382576 105.849086 105.843531 105.839731 5.735170750587D+02 PT1606.600S 2018-04-14T18:25:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O C C C C C C C C C H H H H H H H H H H H H H H -0.144099 -0.248061 -0.208345 -0.454263 -0.289428 -0.397766 -0.395180 -0.412877 -0.502280 0.151744 0.193117 -0.510404 0.221451 0.236972 0.287666 0.205016 0.219386 0.199600 0.208069 0.219190 0.225196 0.247125 0.231986 0.234933 0.241003 0.240249 0.00000 -9.95476 -9.92819 -9.90882 -9.90580 -9.90387 -9.90176 -9.89946 -1.01586 -0.95832 -0.93767 -0.75877 -0.71805 -0.68844 -0.66227 -0.60846 -0.57495 -0.52450 -0.51363 -0.47530 -0.45394 -0.44130 -0.42817 -0.41706 -0.41561 -0.39196 -0.38753 -0.37145 -0.36711 -0.36278 -0.36099 -0.34186 -0.32034 -0.31641 -0.30537 -0.30441 -0.28929 -0.28468 -0.28137 -0.26460 -0.23634 -0.20403 -0.08184 -0.04203 0.03758 0.08059 0.08711 0.09387 0.09562 0.11111 0.11950 0.12152 0.13356 0.14012 0.15014 0.15736 0.16211 0.16559 0.17182 0.17381 0.18590 0.18904 0.19649 0.20708 0.21249 0.22109 0.23091 0.24148 0.24775 0.26760 0.27117 0.27519 0.28557 0.29679 0.31174 0.31216 0.33895 0.34393 0.35776 0.37463 0.37853 0.38765 0.40050 0.41793 0.42182 0.43774 0.45915 0.46855 0.47526 0.49817 0.50321 0.51039 0.53082 0.54367 0.56316 0.57470 0.63729 0.68509 0.71749 0.73532 0.75322 0.76217 0.78395 0.82364 0.83899 0.84382 0.87706 0.89987 0.92794 0.97511 0.98764 1.00172 1.00968 1.03451 1.04464 1.05815 1.07579 1.07793 1.10435 1.12149 1.12633 1.15532 1.17035 1.19644 1.23118 1.27704 1.39722 1.40822 1.46346 1.66327 1.69154 1.75475 22.36889 22.49602 22.50179 22.54083 22.57241 22.62252 22.66260 22.67072 22.67819 41.49436 41.53256 41.56021 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81568 -18.76861 -18.76211 -10.03617 -9.99583 -9.95476 -9.92819 -9.90882 -9.90580 -9.90387 -9.90176 -9.89946 -1.01586 -0.95832 -0.93767 -0.75877 -0.71805 -0.68844 -0.66227 -0.60846 -0.57495 -0.52450 -0.51363 -0.47530 -0.45394 -0.44130 -0.42817 -0.41706 -0.41561 -0.39196 -0.38753 -0.37145 -0.36711 -0.36278 -0.36099 -0.34186 -0.32034 -0.31641 -0.30537 -0.30441 -0.28929 -0.28468 -0.28137 -0.26460 -0.23634 -0.20403 -0.08184 -0.04203 0.03758 0.08059 0.08711 0.09387 0.09562 0.11111 0.11950 0.12152 0.13356 0.14012 0.15014 0.15736 0.16211 0.16559 0.17182 0.17381 0.18590 0.18904 0.19649 0.20708 0.21249 0.22109 0.23091 0.24148 0.24775 0.26760 0.27117 0.27519 0.28557 0.29679 0.31174 0.31216 0.33895 0.34393 0.35776 0.37463 0.37853 0.38765 0.40050 0.41793 0.42182 0.43774 0.45915 0.46855 0.47526 0.49817 0.50321 0.51039 0.53082 0.54367 0.56316 0.57470 0.63729 0.68509 0.71749 0.73532 0.75322 0.76217 0.78395 0.82364 0.83899 0.84382 0.87706 0.89987 0.92794 0.97511 0.98764 1.00172 1.00968 1.03451 1.04464 1.05815 1.07579 1.07793 1.10435 1.12149 1.12633 1.15532 1.17035 1.19644 1.23118 1.27704 1.39722 1.40822 1.46346 1.66327 1.69154 1.75475 22.36889 22.49602 22.50179 22.54083 22.57241 22.62252 22.66260 22.67072 22.67819 41.49436 41.53256 41.56021 -0.00001 0.00000 0.58055 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00409 -0.11916 0.00449 0.02729 0.00308 -0.02414 0.01551 0.00261 -0.02612 -0.01586 -0.00969 -0.02451 0.00653 0.01121 0.03080 0.02003 -0.00547 -0.02080 -0.00403 0.00080 0.03302 0.01508 0.01874 -0.01166 0.00297 0.00727 -0.00414 0.00419 0.00144 0.00241 0.00060 -0.00039 0.00041 -0.00027 -0.00012 0.00098 0.00502 -0.00605 -0.00288 -0.01066 -0.00742 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0.50377 -0.02189 0.22994 0.02027 0.09864 -0.14764 -0.01380 -0.01077 -0.00510 0.00412 -0.00096 0.00206 0.05742 -0.00986 -0.01404 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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0.97678 1.24240 1.18811 0.15205 0.45957 0.39515 1.13254 0.85915 0.97642 0.85221 1.29758 1.02775 1.05025 0.45342 0.38472 0.20731 1.17430 0.81423 0.72289 0.64587 0.86466 0.86936 0.92186 0.07696 0.18074 0.17070 1.17429 0.81396 0.72719 0.65210 0.86156 0.86296 0.92541 0.07000 0.05305 0.14164 1.17430 0.81425 0.72279 0.63579 0.84798 0.90984 0.89658 0.06776 0.15095 0.16676 1.17432 0.81426 0.72508 0.62051 0.89903 0.85518 0.89585 0.16159 0.07677 0.17127 1.17432 0.81425 0.72529 0.63114 0.84476 0.87152 0.92988 0.11134 0.09445 0.20631 1.17425 0.81417 0.72553 0.65993 0.85938 0.93180 0.89506 0.08519 0.18105 0.16036 1.17474 0.81374 0.79771 0.37953 0.75674 0.81988 0.84251 0.10638 0.08074 0.05438 1.17466 0.81384 0.80322 0.28236 0.84538 0.72799 0.85590 0.04877 0.17917 0.05809 1.17437 0.81432 0.75198 0.67523 0.74379 0.96833 0.91760 0.10430 0.19454 0.16180 0.51082 0.25748 0.51403 0.26148 0.50833 0.20543 0.51456 0.28558 0.51246 0.27580 0.51323 0.28904 0.51428 0.27954 0.51387 0.26941 0.51275 0.26251 0.50858 0.25239 0.50919 0.26003 0.51270 0.24937 0.50961 0.24870 0.50975 0.24636 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 O O O C C C C C C C C C H H H H H H H H H H H H H H -0.182995 -0.251833 -0.241339 -0.441564 -0.282166 -0.387002 -0.393857 -0.403271 -0.486728 0.173672 0.210620 -0.506255 0.231702 0.224490 0.286247 0.199854 0.211738 0.197723 0.206178 0.216722 0.224749 0.239027 0.230783 0.237922 0.241684 0.243898 0.00000 9.28911011e-04 7.25393938e-01 4.39079263e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0024 1.8438 1.1160 2.1552 -57.2114 -71.6871 -81.2774 1.5217 1.2497 -5.6113 12.8473 -1.6285 -11.2188 1.5217 1.2497 -5.6113 -65.3214 -43.5657 3.2457 -4.7815 -20.5512 6.3536 3.6581 -9.5811 9.1839 -1.9584 -1790.5487 -581.6534 -390.7690 -34.7469 7.2911 -40.5160 -37.8500 45.7136 -40.1540 -440.9698 -420.9335 -172.7802 -8.2508 10.4057 -11.6002 0 -576.2962971 5.394E-9 4.769E-5 9.5516232,-1.2107408,-8.3408824,1.1313138,0.9291059,-4.1718802 C01 [X(C9H14O3)] 0.0009289 0.7253939 0.4390793 @ 0.000012714 0.000047138 0.000031490 0.000195593 0.000031790 0.000096121 0.000030505 -0.000016613 -0.000122326 0.000037959 0.000049646 0.000005824 0.000079173 -0.000101113 -0.000024427 -0.000050479 0.000004452 0.000023043 -0.000028095 -0.000018944 -0.000010573 0.000013645 0.000071611 0.000010449 -0.000060479 -0.000006526 -0.000085354 -0.000012656 -0.000034826 0.000004854 -0.000216846 -0.000006173 0.000010071 -0.000088647 -0.000050988 0.000038444 -0.000017967 0.000001552 0.000004853 -0.000017808 0.000002783 0.000023100 0.000010612 0.000013187 -0.000007783 0.000016879 0.000010848 -0.000010183 -0.000002488 0.000019800 0.000013606 0.000002293 0.000005035 0.000002009 0.000013078 0.000008998 0.000023462 0.000013652 0.000002500 0.000000631 0.000008620 0.000001453 -0.000000146 0.000007660 -0.000012908 0.000018838 0.000020458 0.000005822 0.000012301 0.000016865 -0.000012920 -0.000010338 0.000000474 -0.000013420 -0.000026020 0.000015286 -0.000002184 -0.000021945 156.09449999999998 AuxInfo=1/0/N:12,7,6,8,4,9,5,10,11,1,3,2/CRV:8.3,9.3,10.1,11.1/rA:26O1OO1CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s8;s1s5s9;s2s3s5;s2;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000288225 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:12,7,6,8,4,9,5,10,11,1,3,2/CRV:8.3,9.3,10.1,11.1/rA:26O1OO1CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s8;s1s5s9;s2s3s5;s2;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27664.inp" -scrdir="/scratch/" chk=000288225-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 000288225 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 16 16 16 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 (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| 0.000276 0.000078 0.045375 0.017070 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.914413e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 736.5660780694 148 344 148 46 46 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 26 26 26 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 0 156.09449999999998 AuxInfo=1/0/N:12,7,6,8,4,9,5,10,11,1,3,2/CRV:8.3,9.3,10.1,11.1/rA:26O1OO1CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s8;s1s5s9;s2s3s5;s2;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.728347 0.000000 4.162134 2.330291 0.000000 3.640317 3.605690 2.992887 0.000000 2.439557 2.409146 2.478349 1.557478 0.000000 3.836325 4.963297 4.371051 1.552781 2.626352 0.000000 4.097081 5.781504 4.716780 2.604006 3.448848 1.551712 0.000000 3.231483 5.627050 4.641257 3.289394 3.453010 2.622677 1.545646 0.000000 2.432136 4.403414 3.407302 3.047064 2.639180 3.146013 2.614627 1.562079 0.000000 1.257923 3.322682 3.166470 2.593879 1.554319 2.980809 3.197785 2.525383 1.521712 0.000000 3.325184 1.392699 1.254745 2.526697 1.527551 3.916614 4.560105 4.471515 3.284901 2.495827 0.000000 4.975475 1.485400 2.738762 4.840674 3.784400 6.284858 6.995292 6.794345 5.440095 4.575109 2.436383 0.000000 4.237332 3.867923 2.550770 1.106484 2.185252 2.183896 2.685330 3.381038 3.034721 3.034088 2.589920 4.862123 0.000000 4.402475 3.680381 3.432048 1.106780 2.156637 2.187479 3.499430 4.350150 4.132476 3.494576 2.882621 4.864502 1.773815 0.000000 2.500259 2.396291 3.317709 2.212300 1.102703 3.065881 4.148102 4.184082 3.507707 2.140375 2.143944 3.879712 3.083295 2.399725 0.000000 4.900491 5.694381 5.082759 2.168755 3.506019 1.107219 2.164931 3.534539 4.197522 4.067562 4.690010 6.976654 2.659203 2.341488 3.829464 0.000000 3.405828 5.059994 4.924049 2.200893 2.742120 1.109628 2.195235 2.841797 3.394146 2.896928 4.226967 6.487029 3.087847 2.690514 2.832590 1.771583 0.000000 4.803232 5.937962 4.481229 2.770790 3.798636 2.171757 1.109696 2.178722 2.922450 3.732352 4.608817 6.997631 2.402481 3.617829 4.657998 2.531566 3.095958 0.000000 4.860418 6.815039 5.820424 3.531710 4.438086 2.179088 1.108268 2.163397 3.544491 4.128833 5.633589 8.068469 3.680954 4.283170 5.008951 2.400516 2.573921 1.775870 0.000000 4.111340 6.498522 5.260334 4.224013 4.445607 3.551765 2.173372 1.106913 2.174717 3.456185 5.292660 7.554862 4.106021 5.290466 5.244690 4.328804 3.865738 2.454997 2.496169 0.000000 2.953775 5.956407 5.361583 3.810162 3.774431 2.949729 2.189791 1.107775 2.180725 2.675801 4.972369 7.219086 4.165920 4.791254 4.256680 3.854773 2.739208 3.094661 2.464992 1.776454 0.000000 3.288451 4.262812 2.721520 2.914794 2.744745 3.338679 2.807217 2.204046 1.105227 2.176877 2.983802 5.116531 2.515184 3.962150 3.791682 4.268711 3.885566 2.687058 3.834805 2.589808 3.099505 0.000000 2.591417 4.897098 3.998345 4.120654 3.492681 4.199031 3.538527 2.184852 1.104689 2.135386 3.936915 5.794684 4.085457 5.187552 4.261196 5.257575 4.324240 3.839140 4.335522 2.416798 2.543876 1.800012 0.000000 5.433618 2.058969 3.802581 5.604161 4.466471 7.003727 7.824691 7.604114 6.271412 5.244352 3.312509 1.098514 5.768198 5.522836 4.311092 7.678249 7.076044 7.918776 8.868866 8.417117 7.916705 6.067554 6.582385 0.000000 5.732253 2.134265 2.710949 4.891036 4.146975 6.419011 7.154398 7.145104 5.865854 5.140908 2.726686 1.102911 4.754421 4.778887 4.347163 6.981753 6.770101 7.012669 8.228313 7.875230 7.687971 5.368476 6.334144 1.817809 0.000000 4.968156 2.132836 2.737288 5.253250 4.127623 6.632950 7.119027 6.721396 5.250325 4.589096 2.732660 1.102739 5.149461 5.479780 4.401115 7.420308 6.866987 7.078784 8.212896 7.364330 7.181225 4.892123 5.420508 1.816561 1.798200 0.000000 C9H14O3 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 0 156.09449999999998 AuxInfo=1/0/N:12,7,6,8,4,9,5,10,11,1,3,2/CRV:8.3,9.3,10.1,11.1/rA:26O1OO1CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s8;s1s5s9;s2s3s5;s2;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6645129 0.5751233 0.5228449 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= 5050 NPrTT= 25494 LenC2= 4793 LenP2D= 16632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.67D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -575.994700954809 -576.083500595916 -0.088799641107 -576.161257511348 -0.077756915432 -575.618313003453 0.542944507895 -576.251573356281 -0.633260352828 -576.285593584119 -0.034020227838 -576.295762476190 -0.010168892071 -576.295970023680 -0.000207547489 -576.295987144663 -0.000017120983 -576.295989866934 -0.000002722271 -576.296335451129 -0.000345584196 -576.296336037545 -0.000000586415 -576.296335999530 0.000000038014 -576.296336059035 -0.000000059505 -576.296336071627 -0.000000012592 -576.296336072086 -0.000000000459 -576.296336072174 -0.000000000088 -576.296336072194 -0.000000000020 -576.296336072212 -0.000000000017 -576.296336072 19 5.735169040970e+02 -2.819278077805e+03 9.328987595663e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453419. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.79D-15 1.23D-09 XBig12= 1.16D+02 3.15D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.79D-15 1.23D-09 XBig12= 3.26D+01 1.42D+00. 78 vectors produced by pass 2 Test12= 5.79D-15 1.23D-09 XBig12= 7.87D-02 3.35D-02. 78 vectors produced by pass 3 Test12= 5.79D-15 1.23D-09 XBig12= 3.20D-05 5.36D-04. 40 vectors produced by pass 4 Test12= 5.79D-15 1.23D-09 XBig12= 1.85D-09 3.65D-06. 3 vectors produced by pass 5 Test12= 5.79D-15 1.23D-09 XBig12= 2.31D-13 5.66D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 355 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.216 0.134 94.426 -2.975 -2.943 89.839 171.559 -0.735 163.376 -7.763 -28.212 181.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1022.600S 2018-04-14T18:30:07.000+02:00 -18.81568 -18.76862 -18.76210 -10.03618 -9.99584 -9.95477 -9.92819 -9.90882 -9.90580 -9.90387 -9.90175 -9.89947 -1.01586 -0.95831 -0.93768 -0.75877 -0.71805 -0.68843 -0.66228 -0.60846 -0.57495 -0.52450 -0.51362 -0.47530 -0.45394 -0.44130 -0.42818 -0.41706 -0.41561 -0.39196 -0.38753 -0.37145 -0.36711 -0.36278 -0.36099 -0.34186 -0.32034 -0.31641 -0.30537 -0.30441 -0.28928 -0.28468 -0.28137 -0.26460 -0.23634 -0.20402 -0.08184 -0.04203 0.03758 0.08057 0.08711 0.09387 0.09562 0.11112 0.11950 0.12151 0.13356 0.14012 0.15013 0.15736 0.16211 0.16559 0.17183 0.17381 0.18591 0.18903 0.19649 0.20708 0.21248 0.22109 0.23091 0.24147 0.24775 0.26759 0.27116 0.27519 0.28558 0.29679 0.31173 0.31216 0.33892 0.34392 0.35773 0.37463 0.37851 0.38765 0.40049 0.41791 0.42180 0.43775 0.45913 0.46855 0.47525 0.49817 0.50322 0.51041 0.53078 0.54366 0.56317 0.57469 0.63728 0.68509 0.71747 0.73532 0.75321 0.76219 0.78390 0.82364 0.83899 0.84381 0.87701 0.89988 0.92795 0.97510 0.98763 1.00173 1.00969 1.03451 1.04464 1.05814 1.07578 1.07794 1.10435 1.12148 1.12633 1.15532 1.17034 1.19642 1.23121 1.27704 1.39724 1.40824 1.46345 1.66326 1.69154 1.75474 22.36889 22.49602 22.50179 22.54083 22.57241 22.62252 22.66260 22.67072 22.67819 41.49436 41.53256 41.56021 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 O O O C C C C C C C C C H H H H H H H H H H H H H H -0.183038 -0.251797 -0.241273 -0.441618 -0.282099 -0.387019 -0.393832 -0.403278 -0.486789 0.173698 0.210490 -0.506284 0.231699 0.224520 0.286264 0.199837 0.211748 0.197727 0.206171 0.216736 0.224768 0.239029 0.230804 0.237927 0.241685 0.243922 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.183038 -0.251797 -0.241273 0.014601 0.004166 0.024566 0.010066 0.038226 -0.016956 0.173698 0.210490 0.217250 0.00000 -2.00489495e-02 -8.21449217e-01 2.09689115e-01 1.25215776e+02 1.34179257e-01 9.44264945e+01 -2.97530311e+00 -2.94285684e+00 8.98389666e+01 0.0006 0.0006 0.0009 7.6762 12.6027 22.3063 37.4351 51.4841 96.3894 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.1038 51.3522 96.3824 106.1305 115.8048 192.4407 204.8879 215.5343 247.6244 287.7748 323.3179 346.2614 376.5983 449.5543 483.3255 518.3342 620.1579 659.6834 721.1696 743.2040 801.3156 826.7621 850.2707 868.4998 891.0060 940.2291 962.7537 976.1813 998.3364 1053.9814 1081.1063 1111.7176 1113.1597 1122.8084 1132.6519 1149.5381 1158.2126 1187.9316 1234.4036 1250.3423 1266.4821 1286.3922 1306.5924 1315.1151 1340.5225 1341.9784 1348.5550 1356.5663 1420.7788 1453.1277 1460.4339 1462.6458 1464.9291 1467.2295 1474.3473 1482.6629 1614.2468 1632.7851 2966.3063 2972.1210 2984.8216 2989.5445 3005.8111 3006.3238 3024.7440 3032.1609 3045.3012 3048.0482 3070.7219 3079.0998 3109.0777 3153.5058 5.2406 4.5853 1.4353 2.7710 2.7488 2.8520 3.9335 2.7247 3.5674 3.5350 2.1681 4.0067 3.1531 3.9827 1.7783 2.7156 5.6819 4.0131 3.1210 3.5913 2.6632 1.9004 2.5012 2.3310 2.7508 2.2041 3.9979 1.7087 2.4115 2.1253 1.9163 1.8060 1.5328 2.6755 2.8356 1.4735 1.6726 1.1189 1.4519 1.2618 1.2480 1.3643 1.2614 1.4195 1.3578 1.4190 1.4096 1.4124 1.1853 1.0502 1.1072 1.0511 1.0850 1.0822 1.0875 1.0833 8.8189 8.7210 1.0611 1.0634 1.0622 1.0619 1.0599 1.0297 1.0969 1.0990 1.0993 1.1011 1.0890 1.1040 1.1047 1.1049 0.0043 0.0071 0.0079 0.0184 0.0217 0.0622 0.0973 0.0746 0.1289 0.1725 0.1335 0.2830 0.2635 0.4742 0.2448 0.4299 1.2875 1.0290 0.9563 1.1687 1.0075 0.7654 1.0654 1.0360 1.2867 1.1480 2.1833 0.9593 1.4161 1.3910 1.3196 1.3151 1.1191 1.9873 2.1433 1.1472 1.3220 0.9303 1.3034 1.1623 1.1794 1.3302 1.2688 1.4465 1.4376 1.5057 1.5104 1.5314 1.4097 1.3066 1.3913 1.3249 1.3719 1.3727 1.3928 1.4031 13.5396 13.6985 5.5009 5.5347 5.5756 5.5916 5.6420 5.4834 5.9129 5.9532 6.0063 6.0271 6.0501 6.1670 6.2913 6.4737 3.6918 3.8197 0.1744 0.8613 0.2940 1.5334 7.4794 3.8623 3.4832 13.7623 4.8102 3.7036 0.4933 4.7780 2.2620 6.6035 1.4288 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