Gaussian 09 GINC-KIMIK2073 CBGUSER 000192636 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.17169999999987 0 1 AuxInfo=1/0/N:10,14,12,16,11,13,9,15,17,8,7,2,3,4,5,6,1/CRV:2.3,4.3,5.3,8.3,9.3,10.2,14.1,16.1/rA:29SOOO1OO1NN2CCC3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s1;s9;s7s9;s1;s2s12;s8s11;s3s4s10;s7s8;s5s6s13;s9;s10;s10;s12;s12;s13;s7;s14;s16;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3794.inp" -scrdir="/scratch/" chk=000192636.chk nprocshared=4 mem=3GB #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 000192636 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 16 9 12 13 27 15 28 15 17 29 17 11 16 24 14 16 10 11 18 15 19 20 14 13 21 22 17 23 25 26 1.8304 1.807 1.431 0.9906 1.3706 0.9977 1.213 1.3695 1.0 1.207 1.4091 1.4032 1.0131 1.3929 1.3548 1.5295 1.4803 1.1272 1.499 1.1181 1.1188 1.4012 1.5213 1.1092 1.1194 1.533 1.1218 1.0775 1.0794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 15 17 11 11 16 14 1 1 1 10 10 11 9 9 9 15 15 19 7 7 9 1 1 1 13 13 21 2 2 2 12 12 17 8 8 11 3 3 4 7 7 8 5 5 6 1 2 3 5 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 27 28 29 16 24 24 16 10 11 18 11 18 18 15 19 20 19 20 20 9 14 14 13 21 22 21 22 22 12 17 23 17 23 23 11 25 25 4 10 10 8 26 26 6 13 13 103.3223 111.6087 112.9479 112.4875 106.9197 124.6657 128.2182 106.6295 105.3085 109.3017 108.6955 113.029 110.0491 110.2655 111.3527 111.7283 110.9715 109.1782 109.1394 104.2072 121.5313 105.9953 132.469 110.479 111.7357 107.4363 112.8494 108.8714 105.1534 104.2809 107.9687 107.9908 114.4714 113.2738 108.4826 109.9773 121.1244 128.8977 119.6926 109.9175 130.3896 110.4749 123.6789 125.8452 120.785 112.5392 126.6415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 9 27 27 27 28 28 29 29 16 16 24 24 11 11 24 24 16 16 14 14 1 1 1 11 11 11 18 18 18 1 1 10 10 18 18 9 9 19 19 20 20 7 7 9 9 1 1 1 21 21 21 22 22 22 2 2 12 12 23 23 1 1 1 1 1 1 2 2 2 3 3 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 12 12 12 13 13 13 15 15 17 17 11 11 11 11 16 16 16 16 14 14 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 10 11 18 13 21 22 12 17 23 4 10 6 13 9 14 9 14 8 26 8 26 11 25 7 26 15 19 20 15 19 20 15 19 20 7 14 7 14 7 14 3 4 3 4 3 4 8 25 8 25 2 17 23 2 17 23 2 17 23 5 6 5 6 5 6 168.3041 -69.9865 50.4083 -93.2438 33.2776 148.1235 -158.1834 -36.0483 81.0632 -0.8315 179.341 -1.2376 -179.2418 -179.5874 -0.2538 5.1511 -175.5152 0.5381 -179.817 175.5769 -4.7782 0.4287 -179.3104 -0.5944 179.7702 -164.4447 -42.0673 73.7622 76.298 -161.3246 -45.4951 -47.4657 74.9117 -169.2588 163.4563 -15.6753 -79.6179 101.2506 44.0267 -135.1048 170.5973 -9.206 46.7611 -133.0422 -66.5524 113.6443 -0.1019 179.6111 179.128 -1.1589 -138.4511 103.7998 -21.2942 95.6511 -22.0981 -147.192 -20.6963 -138.4455 96.4606 -160.0769 22.06 -44.4492 137.6878 83.1303 -94.7327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7630 LenP2D= 24742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.94D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00186 0.00435 0.00704 0.00807 0.00911 0.00998 0.01502 0.01602 0.01796 0.02060 0.02084 0.02148 0.02257 0.03919 0.03994 0.04318 0.04366 0.04674 0.04944 0.05409 0.05612 0.05714 0.05898 0.06325 0.06747 0.08234 0.08461 0.09511 0.11676 0.13347 0.13735 0.15218 0.15836 0.15981 0.15993 0.16011 0.17091 0.17566 0.18804 0.19623 0.20344 0.21494 0.22727 0.23011 0.23931 0.24035 0.24473 0.24831 0.25066 0.25915 0.26406 0.28321 0.29237 0.29569 0.30956 0.31139 0.31631 0.31679 0.31778 0.32258 0.32765 0.34065 0.36034 0.36283 0.38474 0.40359 0.41291 0.41792 0.45043 0.45469 0.46014 0.47660 0.47977 0.48787 0.49584 0.50069 0.52150 0.52702 0.89777 0.99554 RFO step: Lambda=-2.03044308D-07. 1 2 3 0.00112285 0.00000140 0.00000000 0.00000133 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 3.60733 3.56556 2.76315 1.88256 2.62944 1.88248 2.37507 2.62807 1.88399 2.36732 2.65783 2.62349 1.93587 2.65507 2.54931 2.92733 2.84647 2.08429 2.86528 2.09385 2.08926 2.65008 2.94175 2.08540 2.08360 2.89060 2.08290 2.05460 2.05506 1.78399 1.88939 1.91852 1.91443 1.88219 2.14849 2.24538 1.83662 1.83312 1.94959 1.84952 1.99689 1.89139 1.93481 1.96352 1.92372 1.93933 1.87478 1.89935 1.85905 2.12322 1.82777 2.33215 2.02499 1.89988 1.82108 1.97048 1.84445 1.89194 1.89934 1.88860 1.87398 1.97549 1.90867 1.91491 1.93486 2.11818 2.23014 2.12351 1.94127 2.21829 1.94327 2.15134 2.18858 2.14324 1.98301 2.15693 3.00275 -1.10621 1.00265 -1.57966 0.66539 2.68243 -1.68296 0.47027 2.53606 -0.01175 -3.13818 0.01110 -3.12969 3.14027 -0.01089 0.11676 -3.03441 0.01196 -3.12861 3.02685 -0.11371 0.00039 3.13765 -0.00757 3.13297 -2.87563 -0.78371 1.27299 1.26351 -2.92776 -0.87106 -0.90493 1.18699 -3.03950 2.83703 -0.29178 -1.36652 1.78786 0.77861 -2.35019 3.12491 -0.00050 1.00486 -2.12055 -1.00129 2.15648 0.00659 -3.13032 3.13692 0.00001 -2.64058 1.54223 -0.59841 1.43250 -0.66788 -2.80852 -0.63267 -2.73305 1.40950 2.76744 -0.37335 -1.40927 1.73314 0.72790 -2.41288 0.00002 -0.00003 -0.00010 0.00003 0.00002 -0.00002 -0.00010 -0.00013 -0.00001 0.00009 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00008 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00005 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00007 -0.00005 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00004 0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00005 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00004 -0.00004 0.00006 0.00001 0.00002 0.00007 -0.00008 0.00005 -0.00005 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00004 0.00000 -0.00004 -0.00003 0.00002 0.00003 0.00001 0.00000 -0.00005 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00029 -0.00025 -0.00027 -0.00035 -0.00032 -0.00033 -0.00042 -0.00039 -0.00038 0.00023 -0.00008 0.00005 -0.00003 0.00019 0.00015 -0.00009 -0.00013 0.00000 -0.00007 0.00031 0.00023 0.00026 0.00008 -0.00016 -0.00008 -0.00021 -0.00029 -0.00032 -0.00018 -0.00026 -0.00030 -0.00026 -0.00034 -0.00037 0.00014 0.00019 0.00013 0.00019 0.00020 0.00026 0.00075 0.00042 0.00084 0.00052 0.00087 0.00054 -0.00026 -0.00006 -0.00030 -0.00011 0.00014 0.00010 0.00013 0.00011 0.00006 0.00010 0.00017 0.00012 0.00016 0.00009 0.00002 0.00013 0.00006 0.00007 -0.00001 0.00004 -0.00013 -0.00022 0.00010 0.00000 -0.00004 -0.00015 -0.00026 -0.00002 0.00001 0.00003 0.00005 0.00001 -0.00008 -0.00001 -0.00011 -0.00005 0.00004 -0.00005 0.00001 0.00009 0.00001 0.00009 0.00003 0.00007 0.00002 0.00014 -0.00001 -0.00002 0.00004 0.00010 0.00023 0.00011 -0.00001 -0.00009 0.00002 0.00003 0.00012 -0.00003 -0.00011 -0.00016 0.00020 0.00000 0.00011 0.00039 -0.00019 0.00011 -0.00012 -0.00032 -0.00007 -0.00002 0.00009 0.00015 0.00018 0.00013 0.00004 -0.00009 -0.00046 -0.00025 0.00001 0.00001 0.00056 -0.00023 -0.00012 0.00002 -0.00005 0.00003 0.00010 -0.00022 0.00012 -0.00003 0.00002 0.00000 -0.00010 0.00025 -0.00014 0.00042 0.00028 0.00019 0.00034 0.00068 0.00029 -0.00392 -0.00339 -0.00352 -0.00051 -0.00023 -0.00016 0.00029 -0.00029 -0.00016 0.00042 0.00056 0.00033 0.00006 -0.00045 -0.00072 0.00025 0.00016 -0.00035 -0.00007 0.00082 0.00130 0.00103 0.00088 0.00135 0.00109 0.00084 0.00131 0.00104 0.00082 0.00064 0.00083 0.00065 0.00098 0.00079 -0.00253 -0.00223 -0.00315 -0.00286 -0.00278 -0.00248 -0.00006 0.00004 0.00011 0.00020 -0.00030 -0.00050 -0.00056 -0.00072 -0.00092 -0.00098 -0.00012 -0.00032 -0.00038 0.00046 0.00091 0.00050 0.00096 0.00050 0.00096 0.00003 -0.00017 -0.00028 0.00010 0.00001 -0.00004 -0.00015 -0.00030 -0.00002 0.00004 0.00004 0.00005 0.00001 -0.00008 -0.00001 -0.00012 -0.00004 0.00004 -0.00005 0.00002 0.00009 0.00000 0.00015 0.00004 0.00007 0.00002 0.00014 -0.00001 -0.00001 0.00002 0.00008 0.00023 0.00012 -0.00001 -0.00007 0.00003 0.00003 0.00010 -0.00007 -0.00015 -0.00010 0.00020 0.00002 0.00018 0.00030 -0.00014 0.00005 -0.00009 -0.00033 -0.00005 -0.00002 0.00008 0.00015 0.00020 0.00017 0.00004 -0.00014 -0.00049 -0.00024 0.00004 0.00002 0.00056 -0.00028 -0.00013 0.00003 -0.00004 0.00001 0.00009 -0.00022 0.00013 -0.00003 0.00002 0.00001 -0.00011 0.00028 -0.00017 0.00013 0.00003 -0.00008 -0.00001 0.00035 -0.00004 -0.00435 -0.00378 -0.00390 -0.00028 -0.00031 -0.00011 0.00026 -0.00010 0.00000 0.00033 0.00043 0.00033 -0.00002 -0.00014 -0.00049 0.00051 0.00024 -0.00051 -0.00015 0.00061 0.00101 0.00071 0.00069 0.00109 0.00079 0.00058 0.00097 0.00067 0.00096 0.00083 0.00096 0.00084 0.00118 0.00105 -0.00178 -0.00181 -0.00231 -0.00234 -0.00191 -0.00194 -0.00031 -0.00002 -0.00020 0.00010 -0.00016 -0.00040 -0.00042 -0.00061 -0.00086 -0.00088 0.00005 -0.00020 -0.00022 0.00055 0.00093 0.00064 0.00102 0.00057 0.00095 3.60736 3.56539 2.76287 1.88267 2.62945 1.88244 2.37492 2.62776 1.88397 2.36736 2.65786 2.62354 1.93588 2.65499 2.54930 2.92721 2.84643 2.08433 2.86523 2.09387 2.08935 2.65008 2.94190 2.08544 2.08367 2.89062 2.08305 2.05459 2.05505 1.78401 1.88947 1.91875 1.91454 1.88218 2.14842 2.24540 1.83665 1.83321 1.94951 1.84938 1.99679 1.89159 1.93483 1.96370 1.92402 1.93919 1.87484 1.89926 1.85873 2.12316 1.82775 2.33223 2.02514 1.90008 1.82125 1.97052 1.84431 1.89145 1.89911 1.88863 1.87400 1.97606 1.90839 1.91479 1.93488 2.11814 2.23015 2.12361 1.94105 2.21842 1.94324 2.15137 2.18858 2.14314 1.98329 2.15676 3.00287 -1.10618 1.00257 -1.57967 0.66574 2.68240 -1.68731 0.46649 2.53216 -0.01203 -3.13849 0.01099 -3.12943 3.14017 -0.01089 0.11709 -3.03398 0.01229 -3.12862 3.02671 -0.11420 0.00090 3.13788 -0.00808 3.13282 -2.87502 -0.78270 1.27370 1.26420 -2.92667 -0.87027 -0.90435 1.18797 -3.03882 2.83799 -0.29095 -1.36555 1.78870 0.77979 -2.34914 3.12313 -0.00231 1.00255 -2.12289 -1.00320 2.15455 0.00628 -3.13034 3.13673 0.00011 -2.64073 1.54183 -0.59883 1.43188 -0.66874 -2.80940 -0.63262 -2.73324 1.40928 2.76799 -0.37242 -1.40863 1.73415 0.72848 -2.41193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000026 0.004747 0.001123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.626467e-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 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 16 9 12 13 27 15 28 15 17 29 17 11 16 24 14 16 10 11 18 15 19 20 14 13 21 22 17 23 25 26 1.9089 1.8868 1.4622 0.9962 1.3914 0.9962 1.2568 1.3907 0.997 1.2527 1.4065 1.3883 1.0244 1.405 1.349 1.5491 1.5063 1.103 1.5162 1.108 1.1056 1.4024 1.5567 1.1035 1.1026 1.5296 1.1022 1.0872 1.0875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 13 15 17 11 11 16 14 1 1 1 10 10 11 9 9 9 15 15 19 7 7 9 1 1 1 13 13 21 2 2 2 12 12 17 8 8 11 3 3 4 7 7 8 5 5 6 1 2 3 5 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 27 28 29 16 24 24 16 10 11 18 11 18 18 15 19 20 19 20 20 9 14 14 13 21 22 21 22 22 12 17 23 17 23 23 11 25 25 4 10 10 8 26 26 6 13 13 102.2153 108.254 109.9231 109.6886 107.8416 123.0994 128.6505 105.2305 105.0298 111.7031 105.9699 114.4133 108.3688 110.8562 112.5015 110.2211 111.1152 107.4171 108.825 106.5159 121.6513 104.7236 133.6222 116.0234 108.855 104.3403 112.9001 105.6793 108.4003 108.8244 108.2086 107.3712 113.1875 109.3586 109.7165 110.8591 121.3629 127.7774 121.6684 111.2266 127.0985 111.3409 123.2629 125.3962 122.7988 113.6182 123.583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 12 12 12 9 9 9 27 27 27 28 28 29 29 16 16 24 24 11 11 24 24 16 16 14 14 1 1 1 11 11 11 18 18 18 1 1 10 10 18 18 9 9 19 19 20 20 7 7 9 9 1 1 1 21 21 21 22 22 22 2 2 12 12 23 1 1 1 1 1 1 2 2 2 3 3 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 9 9 9 12 12 12 13 13 13 15 15 17 17 11 11 11 11 16 16 16 16 14 14 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 17 10 11 18 13 21 22 12 17 23 4 10 6 13 9 14 9 14 8 26 8 26 11 25 7 26 15 19 20 15 19 20 15 19 20 7 14 7 14 7 14 3 4 3 4 3 4 8 25 8 25 2 17 23 2 17 23 2 17 23 5 6 5 6 5 172.0447 -63.3809 57.4477 -90.5078 38.1241 153.6921 -96.4267 26.9445 145.3056 -0.6735 -179.8047 0.6358 -179.3181 179.9245 -0.6239 6.6896 -173.8588 0.6851 -179.256 173.4258 -6.5153 0.0223 179.7741 -0.4338 179.5058 -164.7614 -44.9032 72.9369 72.3936 -167.7482 -49.9081 -51.8486 68.0097 -174.1503 162.5497 -16.7176 -78.2956 102.4371 44.611 -134.6562 179.0443 -0.0286 57.5741 -121.4988 -57.3696 123.5575 0.3774 -179.3543 179.7325 0.0008 -151.294 88.3633 -34.2864 82.0759 -38.2667 -160.9165 -36.2493 -156.592 80.7582 158.5623 -21.3912 -80.7451 99.3014 41.7056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.17169999999987 AuxInfo=1/0/N:10,14,12,16,11,13,9,15,17,8,7,2,3,4,5,6,1/CRV:2.3,4.3,5.3,8.3,9.3,10.2,14.1,16.1/rA:29SOOO1OO1NN2CCC3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s1;s9;s7s9;s1;s2s12;s8s11;s3s4s10;s7s8;s5s6s13;s9;s10;s10;s12;s12;s13;s7;s14;s16;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.819003 0.000000 4.979561 8.222889 0.000000 4.656408 7.407469 2.235364 0.000000 3.517458 3.596822 5.775340 4.381520 0.000000 4.889453 2.758466 7.862209 6.596180 2.241550 0.000000 4.045916 6.493025 4.566291 2.843977 4.041731 6.102602 0.000000 4.494237 6.791994 6.241548 4.951545 5.427568 7.111412 2.265865 0.000000 1.830423 4.938104 3.698179 2.891595 3.041722 5.053300 2.521554 3.746895 0.000000 2.677361 6.149695 2.350612 2.464759 4.232073 6.264385 3.277444 4.599176 1.529535 0.000000 2.707917 5.534303 4.417429 3.213209 3.682004 5.659811 1.409072 2.288527 1.480257 2.510391 0.000000 1.807034 2.331490 6.418009 5.585951 2.870985 3.626715 4.414043 4.647427 2.853099 4.168307 3.293710 0.000000 2.739188 1.430957 6.819723 6.004638 2.415605 2.452665 5.341167 5.970913 3.621353 4.806548 4.390598 1.521264 0.000000 3.131085 5.766382 5.540416 4.516047 4.656842 6.352023 2.244350 1.392918 2.637345 3.573013 1.401239 3.499977 4.879566 0.000000 4.044967 7.182530 1.370559 1.213010 4.594234 6.762082 3.282895 5.085752 2.501256 1.499041 3.154356 5.300170 5.774885 4.387179 0.000000 4.895904 7.166527 5.723590 4.110475 5.106813 6.968707 1.403156 1.354771 3.673898 4.439831 2.259459 5.080663 6.191537 2.203571 4.531397 0.000000 3.703386 2.398162 6.842788 5.661041 1.369513 1.207017 5.135895 6.146008 3.879913 5.113920 4.554256 2.568347 1.532996 5.278088 5.721964 6.060715 0.000000 2.437965 4.670379 3.912831 2.740240 2.082984 4.229864 2.744770 4.350841 1.127182 2.189092 2.148849 2.939597 3.277143 3.416026 2.670572 4.032028 3.130617 0.000000 2.713316 6.035117 2.520959 3.214879 4.458660 6.284421 4.333443 5.592032 2.203567 1.118056 3.460992 4.315097 4.717496 4.448229 2.144373 5.515144 5.160914 2.656255 0.000000 3.000067 6.745277 2.671227 3.128313 5.167066 7.161675 3.521540 4.383472 2.194550 1.118781 2.692065 4.622878 5.496557 3.389149 2.144419 4.421181 5.978405 3.122779 1.765139 0.000000 2.445466 2.925736 6.533539 5.361406 2.689710 3.638030 3.741512 3.891104 2.851846 4.339775 2.838562 1.109220 2.203429 2.966119 5.288751 4.260971 2.653560 2.865830 4.740090 4.782614 0.000000 2.393905 2.301732 7.294536 6.582865 3.927688 4.303569 5.201933 4.985119 3.757569 4.980536 4.021683 1.119434 2.160788 3.864344 6.226074 5.659158 3.409255 4.010268 5.083817 5.255131 1.769936 0.000000 2.723951 2.073108 6.479914 5.997337 2.869752 3.007801 5.814742 6.613528 3.726321 4.610505 4.793207 2.218422 1.121831 5.411422 5.607163 6.802537 2.167710 3.405386 4.266631 5.338597 3.100781 2.800500 0.000000 4.523718 6.873226 4.157796 2.137881 3.967265 6.113944 1.013061 3.244627 2.793999 3.320761 2.153053 4.936532 5.634198 3.220259 2.898504 2.180359 5.216346 2.714435 4.335437 3.758747 4.321335 5.843309 6.020392 0.000000 2.942663 5.536427 6.082083 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3.756032 4.844367 4.258812 3.826419 3.308841 5.289546 4.926671 5.357695 1.980692 2.703305 5.126539 5.821069 3.505291 4.855907 3.746246 4.050275 5.872526 5.922181 4.376541 6.454296 0.000000 0.5358662 0.2719951 0.2372102 -18.77370 -14.04565 -13.97840 -10.06252 -10.06233 -9.98831 -9.94954 -9.94638 -9.93854 -9.93787 -9.93474 -9.90726 -7.68681 -5.71031 -5.70481 -5.69517 -1.06877 -1.05995 -0.98332 -0.97105 -0.95690 -0.92477 -0.79801 -0.78182 -0.74309 -0.69569 -0.67099 -0.63394 -0.59686 -0.56873 -0.55904 -0.55075 -0.52361 -0.50565 -0.48906 -0.48333 -0.46441 -0.45146 -0.44642 -0.43579 -0.42701 -0.40954 -0.40442 -0.39699 -0.38832 -0.38392 -0.36864 -0.36459 -0.36312 -0.35531 -0.33750 -0.32942 -0.31142 -0.30249 -0.30152 -0.28733 -0.26748 -0.26450 -0.24309 -0.23818 -0.20678 -0.20190 -0.19419 -0.07116 -0.06588 -0.02092 0.00678 0.00987 0.01672 0.01891 0.03401 0.05386 0.08507 0.09345 0.09581 0.10563 0.10837 0.12795 0.13677 0.14025 0.14322 0.15336 0.16328 0.16767 0.17509 0.18116 0.18319 0.20149 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74101 1.22739 0.97729 1.00804 1.06662 0.86725 1.79103 1.81026 1.79608 0.21187 0.20908 0.21175 0.60849 0.85159 0.66527 0.34177 0.87326 0.52908 1.13231 0.85949 0.94384 0.90583 0.95995 1.27010 1.22632 0.20088 0.48361 0.47369 1.13231 0.85942 0.95171 0.87618 1.09457 1.18822 1.18365 0.30931 0.41694 0.38971 1.13242 0.85929 0.96849 0.83616 1.20842 1.11739 1.09653 0.42801 0.38541 0.21382 1.13230 0.85946 0.94821 0.87568 1.16654 1.26625 1.03798 0.37684 0.50957 0.25058 1.13247 0.85921 0.97570 0.83153 1.14136 1.02120 1.24500 0.27223 0.35518 0.37325 1.15922 0.83102 0.83689 0.73974 1.09626 0.99854 1.00930 0.42342 0.12803 0.19877 1.15984 0.83033 0.89225 0.74975 0.86095 1.12105 0.91752 0.27546 0.27486 0.00335 1.17424 0.81403 0.69935 0.83909 0.87211 0.89860 0.88300 0.09603 0.14375 0.21143 1.17422 0.81410 0.72370 0.65544 0.87933 0.93517 0.88018 0.09520 0.19108 0.13731 1.17436 0.81412 0.75571 0.28163 0.85464 0.92408 0.80141 0.22305 -0.17617 -0.07780 1.17425 0.81416 0.71783 0.79683 0.83683 0.89357 0.95579 0.09980 0.13951 0.27901 1.17443 0.81403 0.75189 0.52847 0.77842 0.94168 0.84391 0.00217 0.16780 0.06434 1.17434 0.81417 0.75585 0.52532 0.83676 0.83689 0.94416 0.23330 0.08094 0.20968 1.17462 0.81393 0.81270 0.20817 0.78986 0.74621 0.91820 0.09804 0.12162 0.11242 1.17440 0.81431 0.77480 0.42402 0.84883 0.80274 0.92093 0.23088 0.10532 0.15300 1.17462 0.81393 0.81686 0.20904 0.80849 0.72473 0.92694 0.09479 0.16386 0.11514 0.49314 0.16448 0.49741 0.22437 0.49626 0.21839 0.50179 0.21140 0.49575 0.18633 0.50437 0.22780 0.48287 0.17360 0.51743 0.20196 0.51517 0.22486 0.47812 0.15853 0.46907 0.14964 0.46439 0.14277 -1.7395 -4.5978 -3.4159 5.9861 -105.1007 -117.0968 -102.3525 5.8316 5.0610 -1.2098 3.0826 -8.9135 5.8308 5.8316 5.0610 -1.2098 -88.6609 -57.4311 -41.4823 4.0503 -19.8656 -21.6571 -19.2473 21.0704 -26.0665 -9.0907 -3324.3735 -1982.8772 -959.1527 343.9218 -36.3580 300.2508 -17.2588 -273.0090 31.0603 -801.9594 -776.5158 -390.7662 21.0133 24.6417 80.2359 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 0 248.17169999999987 AuxInfo=1/0/N:10,14,12,16,11,13,9,15,17,8,7,2,3,4,5,6,1/CRV:2.3,4.3,5.3,8.3,9.3,10.2,14.1,16.1/rA:29SOOO1OO1NN2CCC3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s1;s9;s7s9;s1;s2s12;s8s11;s3s4s10;s7s8;s5s6s13;s9;s10;s10;s12;s12;s13;s7;s14;s16;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.130998 0.000000 5.123608 8.661326 0.000000 4.729429 7.508524 2.313438 0.000000 3.619782 3.649414 5.895882 4.504530 0.000000 4.775177 2.738359 7.874003 6.168209 2.321824 0.000000 4.163463 6.425933 4.576940 2.864771 4.599449 5.262653 0.000000 4.667719 6.696091 6.236599 4.985918 6.072277 6.165008 2.260614 0.000000 1.908914 5.133846 3.777504 2.899060 3.294820 4.708963 2.543702 3.798721 0.000000 2.752679 6.459406 2.400584 2.485469 4.304861 6.078364 3.325470 4.686150 1.549076 0.000000 2.835394 5.572466 4.454386 3.235700 4.169583 4.981269 1.406461 2.311664 1.506286 2.568532 0.000000 1.886812 2.455662 6.637538 5.681001 3.220787 3.414635 4.471789 4.691688 2.954350 4.294991 3.354956 0.000000 2.925874 1.462194 7.215123 6.128104 2.445083 2.455407 5.336602 5.935004 3.785082 5.055939 4.437945 1.556709 0.000000 3.292081 5.767167 5.560497 4.543823 5.202624 5.575181 2.224257 1.405002 2.673973 3.651613 1.402359 3.535777 4.886856 0.000000 4.151144 7.471006 1.391441 1.256833 4.724083 6.569827 3.320816 5.131636 2.548804 1.516240 3.202237 5.462873 6.043334 4.434374 0.000000 5.030261 7.023114 5.690691 4.119157 5.732425 5.970198 1.388291 1.349036 3.695360 4.489453 2.258754 5.118621 6.132104 2.188557 4.548656 0.000000 3.692786 2.423964 6.964290 5.507430 1.390713 1.252730 4.891495 5.909111 3.789629 5.083148 4.363133 2.576489 1.529639 5.077819 5.715433 5.780558 0.000000 2.453371 4.814879 4.015709 2.728820 2.321144 3.952325 2.773551 4.391048 1.102957 2.166333 2.160645 3.039936 3.416964 3.432241 2.716900 4.052833 3.048741 0.000000 2.766807 6.420789 2.619134 3.165647 4.269350 6.257039 4.346069 5.685451 2.194052 1.108018 3.503666 4.439629 4.998699 4.543184 2.128951 5.545585 5.141129 2.560936 0.000000 3.051554 7.040749 2.638688 3.190982 5.286954 6.901635 3.616569 4.528817 2.203612 1.105590 2.779834 4.714420 5.711921 3.510966 2.145496 4.534310 5.921284 3.094198 1.773847 0.000000 2.474610 2.932974 6.693848 5.464606 3.444537 3.262998 3.769385 3.805362 2.917942 4.411770 2.821878 1.103547 2.231169 2.840245 5.423399 4.234312 2.732365 3.023624 4.809263 4.791953 0.000000 2.409630 2.466828 7.455070 6.670671 4.224906 4.171293 5.329446 5.160125 3.842943 5.066746 4.139740 1.102595 2.137006 4.008872 6.352493 5.809056 3.446778 4.081334 5.151626 5.318623 1.789326 0.000000 2.933341 2.077323 7.095954 6.295377 2.602146 3.242313 5.944332 6.688964 4.010675 5.024840 4.961172 2.185354 1.102224 5.523179 6.061186 6.868556 2.166171 3.644277 4.726608 5.706083 3.105225 2.604301 0.000000 4.612751 6.825545 4.132928 2.108738 4.457318 5.355998 1.024416 3.249902 2.791423 3.320018 2.145037 5.010937 5.653051 3.206822 2.890638 2.180203 4.991887 2.732120 4.283300 3.801990 4.410643 5.966893 6.176403 0.000000 3.084877 5.574645 6.118656 5.382819 5.599406 5.900988 3.288074 2.178582 3.116166 4.042231 2.239817 3.317925 4.823133 1.087247 5.083859 3.221786 5.331401 3.971204 4.774654 3.756844 2.791255 3.500575 5.404055 4.242104 0.000000 6.093685 7.868065 6.271119 4.591392 6.465947 6.573484 2.183147 2.168424 4.673532 5.376198 3.299914 6.108124 7.028919 3.246596 5.200767 1.087491 6.531446 4.916082 6.447425 5.435167 5.177006 6.810596 7.802822 2.628639 4.240512 0.000000 4.715547 0.996210 8.996263 7.614147 3.743533 2.204807 6.349622 6.605158 5.429581 6.850489 5.679391 2.925883 2.010717 5.853507 7.733640 6.853779 2.372328 5.023152 6.929893 7.467688 3.055982 3.077100 2.839396 6.732233 5.777738 7.601966 0.000000 5.998523 9.354124 0.996165 2.394468 6.366221 8.322774 4.925369 6.714850 4.510257 3.274120 5.059604 7.406031 7.907510 6.198834 1.968022 6.003899 7.498497 4.609056 3.535182 3.558301 7.390922 8.278383 7.823243 4.320061 6.858860 6.434192 9.621759 0.000000 4.491364 4.360036 6.065816 4.434848 0.996963 2.407930 4.685714 6.347617 3.837626 4.772260 4.552059 4.077557 3.308962 5.655013 4.895215 5.814811 1.965262 2.765239 4.824976 5.800744 4.116235 5.104635 3.545703 4.372560 6.193253 6.409138 4.268239 6.390081 0.000000 0.5210310 0.2695922 0.2362502 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= 199 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7618 LenP2D= 24548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.95D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -1232.38232876924 -1232.31020521424 0.072123555001 -1232.64101213121 -0.330806916973 -1232.58735970825 0.053652422959 -1232.72040834093 -0.133048632673 -1232.73710096493 -0.016692624001 -1232.73786764776 -0.000766682836 -1232.73799190837 -0.000124260602 -1232.73800799718 -0.000016088813 -1232.73798748354 0.000020513642 -1232.73798620659 0.000001276950 -1232.73798802645 -0.000001819865 -1232.73798803046 -0.000000004008 -1232.73798805827 -0.000000027806 -1232.73798806011 -0.000000001838 -1232.73798806030 -0.000000000191 -1232.73798806029 0.000000000007 -1232.73798806032 -0.000000000030 -1232.73798806 18 1.228822392788e+03 -5.670631596916e+03 1.824542594616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.84367529e-01 -1.80891189e+00 -1.34391711e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.014202849 -0.009653417 0.031483320 0.025218060 0.003576368 0.009811423 -0.020729873 -0.018233648 0.011100939 0.020798590 0.027192328 -0.059040065 -0.024187949 0.003861436 -0.011922852 0.063955727 -0.013542588 -0.023471960 0.004916804 0.020908087 0.013249411 -0.005185641 0.010803819 -0.009722266 0.001971951 -0.009427104 -0.018442230 -0.003797828 -0.003181953 0.013071649 -0.002951065 0.008886108 -0.011044470 0.010548193 0.017141515 0.000940912 0.012845658 -0.007202701 -0.002390865 -0.003319882 -0.002597983 -0.011917105 -0.015880281 -0.020214327 0.042377752 0.005412596 -0.011419176 0.012434186 -0.044717873 0.005229522 0.023751638 -0.007513440 0.005346727 0.012462232 -0.000264136 0.004166206 -0.006499542 0.003550003 -0.002284472 -0.005846987 -0.002469525 -0.004450496 0.001535697 -0.003106372 -0.009402231 -0.007050291 -0.006486453 0.007364657 -0.005302991 -0.003014806 -0.007064215 -0.004749539 0.002558605 -0.000755591 0.005805328 -0.001679575 0.003210558 -0.004258047 0.000919367 -0.001043820 -0.002264758 0.004072166 0.003203012 0.000860563 0.002739827 -0.000416618 0.005038918 0.063955727 0.015857980 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1232.76068592088 -1232.76070349202 -0.000017571142 -1232.76070321332 0.000000278698 -1232.76070367678 -0.000000463458 -1232.76070371593 -0.000000039148 -1232.76070373436 -0.000000018428 -1232.76070373458 -0.000000000224 -1232.76070373461 -0.000000000033 -1232.76070373466 -0.000000000042 -1232.76070373 9 1.228033473727e+03 -5.628975813117e+03 1.803994315314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.093571 -18.845784 -18.840347 -18.801294 -18.800382 -18.776951 -14.051350 -13.984568 -10.072526 -10.067470 -9.990678 -9.964094 -9.951419 -9.946237 -9.945588 -9.943706 -9.914027 -7.694318 -5.717956 -5.713080 -5.702926 -1.052636 -1.049373 -0.975486 -0.967949 -0.945801 -0.933025 -0.799847 -0.774007 -0.736935 -0.695767 -0.672788 -0.636446 -0.596158 -0.568775 -0.556744 -0.556191 -0.527273 -0.506530 -0.491434 -0.477939 -0.457877 -0.454264 -0.442060 -0.438085 -0.427900 -0.408472 -0.404760 -0.398733 -0.389344 -0.381657 -0.369900 -0.367485 -0.364558 -0.360930 -0.347623 -0.335204 -0.309786 -0.307804 -0.302856 -0.290317 -0.269372 -0.268961 -0.247613 -0.243050 -0.212507 -0.208790 -0.202568 -0.084213 -0.083165 -0.027531 -0.012164 -0.006200 0.007595 0.010637 0.022644 0.052125 0.078979 0.088750 0.090667 0.099942 0.116008 0.122337 0.126642 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31.469574 31.522740 41.419632 41.424422 41.475446 41.495291 41.501441 191.678725 121.096213 29.115889 29.115841 29.117223 29.117223 29.118381 22.044186 22.048065 15.958220 15.957059 15.958954 15.957903 15.955777 15.955056 15.956221 15.956434 15.954778 18.393112 17.452716 17.460604 17.473756 2.506829 2.511583 2.754586 2.845531 2.630436 1.806552 2.005610 1.656841 1.652806 1.734959 1.936055 1.711515 2.030607 1.801817 1.771961 1.662010 1.515360 1.568379 1.362340 1.662901 2.045346 1.663287 1.933745 1.570610 1.873277 1.465366 1.351495 1.599724 1.672661 1.473255 1.758363 2.023180 1.437147 1.731616 1.556018 1.719174 2.363549 2.408914 2.308453 1.854783 2.373034 2.415366 1.657908 2.273357 1.861430 1.741375 1.592010 2.328026 2.263959 1.835214 2.046081 2.213432 1.597585 1.663261 1.715669 1.756460 1.599156 1.526949 1.503863 1.301307 1.604299 1.831733 1.739079 1.782463 1.770343 1.941357 1.542518 1.767247 1.644609 1.396536 1.693688 1.822333 1.740584 1.541070 1.528258 1.527340 1.275063 1.615587 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2017-10-18T21:15:02.000+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 27 28 29 S O O O O O N N C C C C C C C C C H H H H H H H H H H H H 0.212871 -0.456033 -0.402031 -0.245924 -0.423406 -0.207128 -0.421185 -0.085370 -0.631617 -0.485719 0.424960 -0.707597 -0.067143 -0.411405 0.204227 -0.249226 0.151617 0.342380 0.278228 0.285345 0.286810 0.317924 0.267833 0.343531 0.280610 0.259966 0.363352 0.381290 0.392841 0.00000 -18.77695 -14.05135 -13.98457 -10.07253 -10.06747 -9.99068 -9.96409 -9.95142 -9.94624 -9.94559 -9.94371 -9.91403 -7.69432 -5.71796 -5.71308 -5.70293 -1.05264 -1.04937 -0.97549 -0.96795 -0.94580 -0.93303 -0.79985 -0.77401 -0.73693 -0.69577 -0.67279 -0.63645 -0.59616 -0.56878 -0.55674 -0.55619 -0.52727 -0.50653 -0.49143 -0.47794 -0.45788 -0.45426 -0.44206 -0.43809 -0.42790 -0.40847 -0.40476 -0.39873 -0.38934 -0.38166 -0.36990 -0.36749 -0.36456 -0.36093 -0.34762 -0.33520 -0.30979 -0.30780 -0.30286 -0.29032 -0.26937 -0.26896 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0.000099421 -0.000029092 -0.000019833 -0.000054228 -0.000021823 -0.000019109 0.000053568 -0.000004811 -0.000078642 0.000017297 -0.000013100 0.000035273 -0.000153131 -0.000065109 0.000056994 0.000175357 0.000063063 -0.000064499 -0.000064457 0.000025782 -0.000016112 0.000033878 0.000065413 -0.000109810 -0.000076491 0.000023427 0.000024796 -0.000181520 -0.000165280 0.000030309 0.000021931 0.000001741 0.000012903 -0.000031707 0.000000731 0.000024247 -0.000011169 0.000002082 0.000012290 0.000028406 0.000037799 0.000020341 0.000018602 0.000029949 -0.000003064 0.000004851 0.000001676 0.000036259 -0.000006151 -0.000003369 -0.000000712 -0.000009301 -0.000000636 0.000000450 -0.000003147 -0.000000042 0.000001722 0.000016526 0.000000531 -0.000022377 0.000001582 -0.000002978 0.000018033 0.000001511 -0.000005927 0.000013705 248.17169999999987 AuxInfo=1/0/N:10,14,12,16,11,13,9,15,17,8,7,2,3,4,5,6,1/CRV:2.3,4.3,5.3,8.3,9.3,10.2,14.1,16.1/rA:29SOOO1OO1NN2CCC3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s1;s9;s7s9;s1;s2s12;s8s11;s3s4s10;s7s8;s5s6s13;s9;s10;s10;s12;s12;s13;s7;s14;s16;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000192636 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H12N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.17169999999987 0 1 AuxInfo=1/0/N:10,14,12,16,11,13,9,15,17,8,7,2,3,4,5,6,1/CRV:2.3,4.3,5.3,8.3,9.3,10.2,14.1,16.1/rA:29SOOO1OO1NN2CCC3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s1;s9;s7s9;s1;s2s12;s8s11;s3s4s10;s7s8;s5s6s13;s9;s10;s10;s12;s12;s13;s7;s14;s16;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4843.inp" -scrdir="/scratch/" chk=000192636-Freq.chk nprocshared=4 mem=3GB #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 000192636 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000348 0.000099 0.140016 0.032161 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.935835e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1364.1873475662 202 468 202 68 68 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 29 29 29 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 0 248.17169999999987 AuxInfo=1/0/N:10,14,12,16,11,13,9,15,17,8,7,2,3,4,5,6,1/CRV:2.3,4.3,5.3,8.3,9.3,10.2,14.1,16.1/rA:29SOOO1OO1NN2CCC3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s1;s9;s7s9;s1;s2s12;s8s11;s3s4s10;s7s8;s5s6s13;s9;s10;s10;s12;s12;s13;s7;s14;s16;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.130997 0.000000 5.123608 8.661326 0.000000 4.729429 7.508523 2.313439 0.000000 3.619782 3.649413 5.895882 4.504530 0.000000 4.775177 2.738359 7.874003 6.168208 2.321824 0.000000 4.163463 6.425933 4.576939 2.864770 4.599448 5.262653 0.000000 4.667719 6.696090 6.236600 4.985918 6.072277 6.165008 2.260614 0.000000 1.908915 5.133846 3.777504 2.899059 3.294820 4.708963 2.543701 3.798721 0.000000 2.752679 6.459406 2.400584 2.485469 4.304861 6.078364 3.325469 4.686150 1.549075 0.000000 2.835394 5.572465 4.454386 3.235700 4.169583 4.981269 1.406461 2.311664 1.506286 2.568531 0.000000 1.886812 2.455662 6.637539 5.681001 3.220787 3.414636 4.471789 4.691688 2.954351 4.294991 3.354956 0.000000 2.925874 1.462193 7.215123 6.128104 2.445083 2.455408 5.336602 5.935004 3.785083 5.055939 4.437945 1.556709 0.000000 3.292081 5.767167 5.560496 4.543823 5.202624 5.575182 2.224257 1.405002 2.673973 3.651612 1.402360 3.535777 4.886857 0.000000 4.151144 7.471005 1.391441 1.256834 4.724082 6.569827 3.320816 5.131637 2.548804 1.516240 3.202237 5.462874 6.043335 4.434374 0.000000 5.030261 7.023113 5.690691 4.119156 5.732425 5.970198 1.388291 1.349037 3.695359 4.489453 2.258753 5.118621 6.132104 2.188557 4.548656 0.000000 3.692786 2.423964 6.964289 5.507430 1.390713 1.252730 4.891494 5.909110 3.789629 5.083148 4.363132 2.576489 1.529639 5.077819 5.715432 5.780557 0.000000 2.453371 4.814878 4.015709 2.728820 2.321144 3.952325 2.773551 4.391049 1.102958 2.166333 2.160645 3.039936 3.416964 3.432241 2.716900 4.052833 3.048740 0.000000 2.766807 6.420788 2.619134 3.165647 4.269349 6.257039 4.346068 5.685451 2.194052 1.108018 3.503666 4.439629 4.998699 4.543183 2.128951 5.545584 5.141129 2.560936 0.000000 3.051553 7.040748 2.638688 3.190982 5.286953 6.901634 3.616568 4.528817 2.203612 1.105589 2.779834 4.714420 5.711921 3.510966 2.145496 4.534310 5.921283 3.094198 1.773846 0.000000 2.474609 2.932974 6.693848 5.464606 3.444537 3.262998 3.769385 3.805362 2.917943 4.411770 2.821878 1.103547 2.231169 2.840245 5.423399 4.234312 2.732365 3.023624 4.809263 4.791953 0.000000 2.409629 2.466828 7.455069 6.670670 4.224905 4.171293 5.329445 5.160125 3.842943 5.066745 4.139740 1.102594 2.137005 4.008872 6.352493 5.809056 3.446777 4.081334 5.151625 5.318622 1.789325 0.000000 2.933341 2.077322 7.095955 6.295377 2.602146 3.242313 5.944333 6.688965 4.010676 5.024840 4.961173 2.185355 1.102225 5.523179 6.061186 6.868556 2.166171 3.644278 4.726608 5.706083 3.105225 2.604301 0.000000 4.612751 6.825544 4.132928 2.108738 4.457317 5.355998 1.024416 3.249902 2.791423 3.320017 2.145037 5.010937 5.653051 3.206822 2.890638 2.180203 4.991886 2.732120 4.283300 3.801990 4.410643 5.966892 6.176404 0.000000 3.084877 5.574645 6.118656 5.382819 5.599407 5.900989 3.288074 2.178581 3.116166 4.042230 2.239817 3.317926 4.823133 1.087246 5.083859 3.221786 5.331401 3.971204 4.774654 3.756844 2.791255 3.500576 5.404056 4.242103 0.000000 6.093685 7.868064 6.271120 4.591392 6.465947 6.573485 2.183148 2.168425 4.673532 5.376198 3.299915 6.108125 7.028919 3.246596 5.200768 1.087492 6.531446 4.916082 6.447426 5.435167 5.177007 6.810596 7.802823 2.628640 4.240512 0.000000 4.715547 0.996211 8.996262 7.614146 3.743533 2.204807 6.349622 6.605157 5.429581 6.850489 5.679390 2.925882 2.010716 5.853507 7.733640 6.853779 2.372329 5.023152 6.929893 7.467688 3.055982 3.077100 2.839396 6.732233 5.777739 7.601966 0.000000 5.998523 9.354123 0.996166 2.394468 6.366221 8.322774 4.925368 6.714851 4.510257 3.274120 5.059604 7.406032 7.907511 6.198833 1.968022 6.003898 7.498497 4.609056 3.535182 3.558301 7.390922 8.278383 7.823243 4.320061 6.858859 6.434192 9.621759 0.000000 4.491364 4.360035 6.065816 4.434848 0.996963 2.407930 4.685714 6.347617 3.837626 4.772260 4.552059 4.077557 3.308963 5.655013 4.895215 5.814810 1.965262 2.765239 4.824976 5.800744 4.116235 5.104634 3.545703 4.372560 6.193253 6.409138 4.268238 6.390082 0.000000 C9H12N2O5S 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 0 248.17169999999987 AuxInfo=1/0/N:10,14,12,16,11,13,9,15,17,8,7,2,3,4,5,6,1/CRV:2.3,4.3,5.3,8.3,9.3,10.2,14.1,16.1/rA:29SOOO1OO1NN2CCC3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s1;s9;s7s9;s1;s2s12;s8s11;s3s4s10;s7s8;s5s6s13;s9;s10;s10;s12;s12;s13;s7;s14;s16;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5210310 0.2695922 0.2362502 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= 8515 NPrTT= 43170 LenC2= 7618 LenP2D= 24548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.95D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1232.40292884234 -1232.26497629550 0.137952546838 -1232.62778681471 -0.362810519203 -1232.56218670252 0.065600112186 -1232.72084815292 -0.158661450396 -1232.75932847582 -0.038480322905 -1232.76055633906 -0.001227863235 -1232.76072950557 -0.000173166515 -1232.76078051737 -0.000051011800 -1232.76078463509 -0.000004117714 -1232.76068488645 0.000099748640 -1232.76068507898 -0.000000192530 -1232.76068518753 -0.000000108556 -1232.76068541500 -0.000000227467 -1232.76068545148 -0.000000036484 -1232.76068545404 -0.000000002561 -1232.76068545429 -0.000000000248 -1232.76068545430 -0.000000000011 -1232.76068545431 -0.000000000009 -1232.76068545 19 1.228033533342e+03 -5.628975981874e+03 1.803994415512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388087. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.01D-14 1.11D-09 XBig12= 1.94D+02 5.20D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.01D-14 1.11D-09 XBig12= 8.92D+01 2.37D+00. 87 vectors produced by pass 2 Test12= 1.01D-14 1.11D-09 XBig12= 3.78D-01 7.15D-02. 87 vectors produced by pass 3 Test12= 1.01D-14 1.11D-09 XBig12= 2.95D-04 1.49D-03. 72 vectors produced by pass 4 Test12= 1.01D-14 1.11D-09 XBig12= 5.59D-08 2.72D-05. 10 vectors produced by pass 5 Test12= 1.01D-14 1.11D-09 XBig12= 5.00D-12 1.99D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.11D-09 XBig12= 7.85D-16 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 433 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.029 -11.276 133.762 12.571 8.212 131.586 236.249 -34.988 243.524 21.505 24.773 269.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1702.900S 2017-10-18T21:22:18.000+02:00 -88.09357 -18.84577 -18.84034 -18.80129 -18.80038 -18.77695 -14.05137 -13.98456 -10.07252 -10.06746 -9.99068 -9.96410 -9.95143 -9.94624 -9.94560 -9.94371 -9.91403 -7.69432 -5.71796 -5.71308 -5.70292 -1.05263 -1.04937 -0.97548 -0.96795 -0.94580 -0.93303 -0.79985 -0.77401 -0.73694 -0.69577 -0.67279 -0.63645 -0.59616 -0.56878 -0.55674 -0.55620 -0.52728 -0.50653 -0.49144 -0.47794 -0.45788 -0.45426 -0.44206 -0.43808 -0.42790 -0.40847 -0.40476 -0.39873 -0.38934 -0.38165 -0.36990 -0.36748 -0.36456 -0.36093 -0.34762 -0.33521 -0.30978 -0.30780 -0.30285 -0.29032 -0.26937 -0.26896 -0.24762 -0.24305 -0.21250 -0.20879 -0.20257 -0.08420 -0.08317 -0.02754 -0.01217 -0.00621 0.00761 0.01063 0.02264 0.05213 0.07898 0.08877 0.09068 0.09993 0.11600 0.12234 0.12664 0.13367 0.13621 0.14665 0.14994 0.15685 0.16472 0.17137 0.17466 0.18301 0.19207 0.19815 0.21638 0.22272 0.23946 0.24798 0.25702 0.26816 0.28008 0.28356 0.29138 0.29687 0.30697 0.31611 0.33302 0.34397 0.35021 0.35871 0.36802 0.37878 0.38355 0.39153 0.40405 0.41145 0.42314 0.42926 0.44292 0.44680 0.46127 0.46381 0.47321 0.48502 0.49619 0.52090 0.53020 0.56181 0.56768 0.57335 0.58784 0.59367 0.59941 0.60911 0.62516 0.64696 0.65734 0.67160 0.68736 0.68795 0.71074 0.73980 0.75286 0.76487 0.76847 0.77458 0.79568 0.81282 0.82136 0.82276 0.83569 0.86571 0.88175 0.89409 0.91673 0.92251 0.93372 0.95198 0.96093 0.97738 1.01478 1.03651 1.05212 1.09500 1.10594 1.12529 1.13679 1.16180 1.19631 1.23821 1.26157 1.28664 1.34320 1.42036 1.49675 1.54718 1.56861 1.63871 1.66102 1.68013 5.15141 5.16563 5.27444 7.43656 22.33028 22.34345 22.43093 22.47355 22.51818 22.58292 22.61191 22.64764 22.66466 31.46956 31.52274 41.41964 41.42443 41.47545 41.49529 41.50145 191.67873 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 S O O O O O N N C C C C C C C C C H H H H H H H H H H H H 0.180874 -0.438775 -0.394344 -0.277535 -0.406841 -0.233242 -0.417061 -0.083651 -0.581511 -0.472944 0.428119 -0.693160 -0.083331 -0.423917 0.213198 -0.243957 0.164523 0.312531 0.279121 0.287227 0.283845 0.306068 0.272346 0.351674 0.274745 0.258358 0.362884 0.385158 0.389594 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 S O O O O O N N C C C C C C C C C 0.180874 -0.075891 -0.009185 -0.277535 -0.017247 -0.233242 -0.065386 -0.083651 -0.268980 0.093404 0.428119 -0.103247 0.189015 -0.149171 0.213198 0.014402 0.164523 0.00000 1.16012414e+00 -1.74143911e+00 1.00285119e+00 1.52028604e+02 -1.12764557e+01 1.33762109e+02 1.25707048e+01 8.21232101e+00 1.31585800e+02 -7.8988 -5.6632 -0.0020 -0.0009 0.0016 2.5586 16.5514 19.5663 32.2935 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3382 19.5232 32.2399 45.6341 59.5105 86.4266 110.1349 120.3808 137.5801 169.7851 179.6218 207.7560 229.0316 269.1446 285.9403 324.2584 339.6440 357.8721 379.0784 451.0282 486.7512 508.0457 572.5343 597.9398 608.4500 640.8482 646.1435 657.8884 681.7572 691.0018 723.2111 752.6785 766.5325 772.8701 788.0356 840.4602 873.2703 896.0367 926.5496 945.0172 991.2210 1001.4717 1017.3157 1043.2486 1068.0649 1081.0023 1094.4280 1114.4332 1156.2781 1166.0128 1187.0959 1218.1533 1221.7543 1230.4593 1253.7406 1263.2989 1290.6110 1297.1496 1315.6513 1359.2674 1362.7245 1369.4214 1393.8902 1424.5761 1426.6885 1436.9675 1544.5593 1641.3816 1644.3859 2999.1184 3028.1823 3047.1521 3065.9674 3069.2406 3107.8600 3233.0444 3239.2553 3486.8392 3495.7612 3509.4101 3515.1071 7.9010 8.2530 7.7824 8.2974 7.8788 5.5791 5.0193 4.6205 6.0624 5.1498 4.6091 5.1834 6.4232 3.7551 4.7444 5.7977 5.5642 6.7335 1.2501 4.3302 2.2787 2.6415 4.8838 1.6031 3.1728 3.6699 1.4822 3.6956 3.5544 3.2367 4.4378 3.9983 2.7522 1.2371 1.3667 1.3544 3.8570 5.0439 2.3057 3.0184 5.0098 3.0479 5.5358 3.4317 2.2741 2.0864 2.3963 1.8242 1.1752 1.2052 1.1781 1.1780 1.8003 1.5291 1.3740 1.6172 1.5378 2.0748 1.2473 2.5377 1.8716 2.4448 1.5454 3.0965 1.0988 1.0919 4.5271 7.5687 8.4748 1.0619 1.0593 1.0868 1.0947 1.0857 1.1056 1.0959 1.1012 1.0654 1.0639 1.0659 1.0810 0.0012 0.0019 0.0048 0.0102 0.0164 0.0246 0.0359 0.0395 0.0676 0.0875 0.0876 0.1318 0.1985 0.1603 0.2286 0.3592 0.3782 0.5081 0.1058 0.5190 0.3181 0.4017 0.9432 0.3377 0.6921 0.8880 0.3646 0.9424 0.9734 0.9106 1.3676 1.3346 0.9528 0.4354 0.5001 0.5637 1.7330 2.3860 1.1662 1.5882 2.9001 1.8011 3.3755 2.2006 1.5285 1.4365 1.6911 1.3348 0.9257 0.9654 0.9782 1.0299 1.5833 1.3640 1.2725 1.5207 1.5092 2.0568 1.2721 2.7625 2.0478 2.7013 1.7691 3.7025 1.3178 1.3283 6.3632 12.0141 13.5017 5.6275 5.7232 5.9453 6.0630 6.0260 6.2920 6.7492 6.8077 7.6317 7.6603 7.7347 7.8696 0.7050 0.4463 0.1612 1.9864 1.2837 4.0950 3.5266 0.9662 5.5742 1.1019 7.5258 0.5402 4.7002 9.2502 4.2117 2.1618 21.1486 14.6914 119.3336 5.0274 17.1651 39.0525 38.7400 123.8770 13.2935 22.0929 93.1184 36.9165 7.3660 107.0338 3.5089 51.3859 12.6815 132.9243 7.5300 40.2837 4.9431 13.2244 30.2706 26.3177 157.0033 2.4859 12.7630 140.7578 189.3060 79.3910 38.2407 12.2011 7.9674 3.3455 0.6263 35.5240 23.8359 2.7698 1.5700 13.8025 60.9915 4.8717 18.6259 95.0561 64.4600 25.1512 18.1641 12.7638 32.3054 13.0788 18.9748 201.7247 189.9818 13.9785 3.4166 4.5067 2.0263 6.7652 1.3973 4.7088 1.5153 33.5359 24.0474 82.1504 85.8085 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.10 -0.03 0.02 -0.01 -0.04 0.15 0.14 -0.13 0.03 -0.08 -0.06 0.00 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