Gaussian 09 GINC-KIMIK2079 CBGUSER 000294509 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.02659999999986 0 1 AuxInfo=1/0/N:15,13,14,10,11,6,12,8,7,16,9,1,5,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,15.1,16.1/rA:28BrO1OO1NCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s5s7;s8;s8;s5;s10;s11;s13s14;s3s4s12;s6;s6;s7;s10;s11;s5;s12;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31495.inp" -scrdir="/scratch/" chk=000294509.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 000294509 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 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 (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 1 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 12 13 13 14 14 15 7 9 16 28 16 9 12 22 7 8 17 18 9 19 10 11 13 20 14 21 16 23 24 15 25 15 26 27 1.9737 1.216 1.3721 0.9965 1.2063 1.4023 1.4717 1.0222 1.5263 1.5085 1.1117 1.1149 1.526 1.1188 1.4026 1.4024 1.3965 1.0949 1.398 1.0881 1.5151 1.1183 1.1269 1.3991 1.0891 1.3982 1.0887 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 9 9 12 7 7 7 8 8 17 1 1 1 6 6 9 6 6 10 2 2 5 8 8 13 8 8 14 5 5 5 16 16 23 10 10 15 11 11 15 13 13 14 3 3 4 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 28 12 22 22 8 17 18 17 18 18 6 9 19 9 19 19 10 11 11 5 7 7 13 20 20 14 21 21 16 23 24 23 24 24 15 25 25 15 26 26 14 27 27 4 12 12 112.9032 118.6428 123.13 114.9346 110.689 110.9184 110.2188 110.0364 110.0383 104.7888 111.5702 105.2844 106.2457 112.8006 110.3929 110.2433 120.0937 120.0821 119.824 121.4928 124.9733 113.4273 119.992 119.6907 120.3155 119.931 120.3091 119.7597 111.0067 109.8759 110.5679 109.575 109.8642 105.8185 120.1878 119.7982 120.0139 120.205 119.8161 119.9789 119.8596 120.0595 120.0809 120.8308 109.2187 129.938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 12 12 22 22 9 9 9 22 22 22 8 8 8 17 17 17 18 18 18 7 7 17 17 18 18 1 1 6 6 19 19 6 6 11 11 6 6 10 10 8 8 20 20 8 8 21 21 5 5 23 23 24 24 10 10 25 25 11 11 26 26 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 9 9 9 9 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 4 12 2 7 2 7 16 23 24 16 23 24 1 9 19 1 9 19 1 9 19 10 11 10 11 10 11 2 5 2 5 2 5 13 20 13 20 14 21 14 21 15 25 15 25 15 26 15 26 3 4 3 4 3 4 14 27 14 27 13 27 13 27 1.1016 179.9361 -7.5344 176.042 -165.9822 17.5942 -105.4714 133.1662 16.727 54.6973 -66.6651 176.8957 -152.1593 89.5677 -34.261 -29.7186 -147.9917 88.1797 85.8752 -32.3978 -156.2264 -80.5101 99.6377 156.5361 -23.3161 41.5612 -138.291 -137.6301 38.6479 -15.7391 160.5389 108.172 -75.5499 -179.5907 0.904 0.2619 -179.2434 179.5702 -0.2727 -0.2824 179.8747 -0.0732 179.9337 179.429 -0.5641 0.1145 -179.8495 179.9583 -0.0057 169.1803 -12.125 -69.2809 109.4137 46.5735 -134.7318 -0.0954 179.9062 179.8977 -0.1007 0.0747 -179.927 -179.9614 0.037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 7140 NPrTT= 36135 LenC2= 6411 LenP2D= 21222. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 9.85D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00170 0.00461 0.00596 0.00730 0.00815 0.01529 0.01643 0.02049 0.02070 0.02088 0.02102 0.02106 0.02112 0.02113 0.02117 0.02131 0.03502 0.04084 0.04399 0.05308 0.05403 0.05658 0.05935 0.06460 0.08830 0.09740 0.11007 0.12612 0.13220 0.14051 0.15544 0.15980 0.15996 0.15999 0.16000 0.16009 0.16075 0.18650 0.21182 0.21937 0.22002 0.22031 0.23170 0.23758 0.23876 0.24413 0.25518 0.25836 0.27555 0.29087 0.30450 0.31113 0.31625 0.31845 0.32072 0.32376 0.32612 0.33203 0.34027 0.34852 0.34931 0.34985 0.35033 0.35117 0.35383 0.41645 0.41843 0.43798 0.44422 0.45351 0.45852 0.45915 0.47598 0.48272 0.49541 0.84127 0.99095 RFO step: Lambda=-5.68279514D-08. 1 2 0.00075676 0.00000041 0.00000038 0.00000033 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 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 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 3.90390 2.39833 2.62497 1.88104 2.36472 2.60119 2.75830 1.93757 2.90584 2.88882 2.08541 2.08482 2.90707 2.08447 2.68200 2.68292 2.67073 2.07073 2.66988 2.07456 2.86610 2.09319 2.09140 2.67296 2.07100 2.67292 2.07096 2.07088 1.92137 2.10596 2.13298 2.04133 1.92981 1.89405 1.88525 1.92178 1.93925 1.89247 1.91598 1.85761 1.79175 1.97633 1.95316 1.95691 2.11362 2.09569 2.07383 2.13397 2.14069 2.00851 2.10225 2.07818 2.10274 2.10800 2.08625 2.08881 1.90399 1.94370 1.94313 1.91261 1.91406 1.84563 2.10004 2.08916 2.09398 2.09446 2.09341 2.09528 2.08777 2.09813 2.09728 2.15699 1.93763 2.18857 -0.00459 3.13532 0.04589 -3.10107 3.10289 -0.04406 3.11741 1.00411 -1.05104 0.05610 -2.05719 2.17084 -2.89937 1.31060 -0.92182 -0.78988 -2.86309 1.18768 1.25843 -0.81478 -3.04720 -1.57658 1.55511 2.61369 -0.53781 0.51668 -2.63482 -1.67666 1.47032 0.42997 -2.70624 2.66043 -0.47577 3.13754 0.00154 0.00573 -3.13026 -3.13515 0.02337 -0.00324 -3.12791 -0.00537 3.13346 3.13054 -0.01381 0.00035 -3.13361 3.12500 -0.00896 3.13017 -0.01315 -1.02087 2.11900 0.99780 -2.14551 0.00240 3.13940 -3.13642 0.00057 0.00010 -3.13690 3.13405 -0.00294 0.00002 -0.00001 -0.00003 0.00002 -0.00001 -0.00005 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00006 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00014 -0.00011 -0.00008 0.00001 0.00001 0.00005 0.00000 0.00001 0.00005 -0.00006 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00008 0.00009 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00017 0.00001 0.00011 0.00002 0.00009 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00011 -0.00007 0.00000 0.00003 -0.00024 -0.00018 0.00014 0.00021 -0.00091 -0.00083 -0.00085 -0.00129 -0.00121 -0.00123 -0.00045 -0.00042 -0.00040 -0.00043 -0.00039 -0.00038 -0.00040 -0.00037 -0.00036 -0.00046 -0.00041 -0.00046 -0.00041 -0.00050 -0.00046 0.00108 0.00102 0.00111 0.00105 0.00109 0.00102 0.00002 -0.00008 -0.00002 -0.00012 0.00002 -0.00001 0.00007 0.00004 -0.00003 -0.00005 0.00007 0.00005 -0.00006 -0.00002 -0.00003 0.00001 -0.00023 -0.00019 -0.00032 -0.00028 -0.00031 -0.00028 0.00004 0.00000 0.00006 0.00002 0.00001 0.00005 -0.00003 0.00001 0.00014 0.00000 -0.00006 0.00003 -0.00002 -0.00013 -0.00007 0.00003 0.00008 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00003 0.00012 -0.00002 0.00015 0.00000 0.00000 -0.00013 0.00001 -0.00004 -0.00010 0.00011 -0.00013 0.00002 -0.00001 0.00009 0.00005 -0.00004 -0.00001 0.00004 -0.00012 0.00009 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00007 0.00014 -0.00010 -0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00005 0.00004 -0.00009 0.00008 -0.00018 -0.00024 -0.00061 0.00070 0.00033 0.00062 0.00073 0.00060 -0.00028 -0.00018 -0.00030 0.00056 0.00048 0.00035 0.00050 0.00042 0.00029 0.00046 0.00038 0.00024 0.00111 0.00116 0.00109 0.00114 0.00122 0.00126 -0.00074 -0.00037 -0.00077 -0.00040 -0.00069 -0.00032 0.00002 -0.00006 -0.00003 -0.00011 -0.00002 -0.00008 0.00003 -0.00004 0.00001 -0.00001 0.00010 0.00007 -0.00002 0.00000 0.00005 0.00007 -0.00005 -0.00031 -0.00005 -0.00031 -0.00016 -0.00042 -0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00004 -0.00001 0.00001 0.00003 -0.00001 -0.00007 0.00003 0.00000 -0.00011 -0.00001 0.00006 0.00008 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00012 -0.00004 0.00026 -0.00013 0.00008 0.00001 0.00001 -0.00008 0.00001 -0.00003 -0.00005 0.00005 -0.00010 0.00002 -0.00003 0.00009 0.00003 -0.00003 -0.00001 -0.00004 -0.00003 0.00008 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00021 0.00008 0.00025 -0.00008 0.00002 -0.00006 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00015 -0.00015 0.00008 -0.00014 -0.00049 -0.00079 0.00085 0.00054 -0.00029 -0.00010 -0.00024 -0.00157 -0.00139 -0.00152 0.00011 0.00007 -0.00005 0.00007 0.00003 -0.00009 0.00005 0.00001 -0.00011 0.00065 0.00074 0.00063 0.00073 0.00071 0.00080 0.00035 0.00066 0.00034 0.00064 0.00040 0.00070 0.00004 -0.00014 -0.00005 -0.00023 0.00001 -0.00009 0.00010 0.00000 -0.00002 -0.00007 0.00017 0.00012 -0.00009 -0.00002 0.00002 0.00008 -0.00028 -0.00051 -0.00036 -0.00059 -0.00047 -0.00069 0.00003 -0.00004 0.00008 0.00001 0.00002 0.00009 -0.00004 0.00003 3.90392 2.39832 2.62490 1.88107 2.36471 2.60108 2.75829 1.93762 2.90592 2.88880 2.08542 2.08482 2.90709 2.08447 2.68202 2.68292 2.67073 2.07074 2.66989 2.07455 2.86607 2.09321 2.09138 2.67296 2.07100 2.67291 2.07096 2.07088 1.92148 2.10592 2.13324 2.04120 1.92989 1.89406 1.88525 1.92171 1.93925 1.89244 1.91594 1.85766 1.79164 1.97635 1.95314 1.95700 2.11366 2.09566 2.07383 2.13393 2.14066 2.00859 2.10225 2.07818 2.10274 2.10801 2.08623 2.08883 1.90379 1.94378 1.94338 1.91253 1.91408 1.84557 2.10004 2.08916 2.09397 2.09447 2.09341 2.09528 2.08776 2.09814 2.09728 2.15700 1.93777 2.18841 -0.00451 3.13517 0.04540 -3.10186 3.10374 -0.04353 3.11712 1.00401 -1.05128 0.05453 -2.05858 2.16932 -2.89926 1.31067 -0.92187 -0.78980 -2.86306 1.18758 1.25848 -0.81477 -3.04731 -1.57593 1.55585 2.61432 -0.53709 0.51739 -2.63402 -1.67631 1.47098 0.43030 -2.70560 2.66083 -0.47507 3.13758 0.00141 0.00568 -3.13049 -3.13514 0.02327 -0.00314 -3.12791 -0.00539 3.13339 3.13071 -0.01370 0.00026 -3.13364 3.12501 -0.00888 3.12989 -0.01365 -1.02123 2.11841 0.99733 -2.14620 0.00244 3.13936 -3.13634 0.00058 0.00012 -3.13681 3.13401 -0.00292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000014 0.002681 0.000757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.086597e-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 1 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 12 13 13 14 14 15 7 9 16 28 16 9 12 22 7 8 17 18 9 19 10 11 13 20 14 21 16 23 24 15 25 15 26 27 2.0659 1.2691 1.3891 0.9954 1.2514 1.3765 1.4596 1.0253 1.5377 1.5287 1.1036 1.1032 1.5384 1.1031 1.4193 1.4197 1.4133 1.0958 1.4128 1.0978 1.5167 1.1077 1.1067 1.4145 1.0959 1.4144 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 9 9 12 7 7 7 8 8 17 1 1 1 6 6 9 6 6 10 2 2 5 8 8 13 8 8 14 5 5 5 16 16 23 10 10 15 11 11 15 13 13 14 3 3 4 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 28 12 22 22 8 17 18 17 18 18 6 9 19 9 19 19 10 11 11 5 7 7 13 20 20 14 21 21 16 23 24 23 24 24 15 25 25 15 26 26 14 27 27 4 12 12 110.0862 120.6625 122.2105 116.9596 110.5702 108.5212 108.0167 110.1101 111.1106 108.4304 109.7777 106.433 102.6595 113.2356 111.9081 112.1228 121.1016 120.074 118.822 122.2674 122.6527 115.0792 120.4501 119.0711 120.478 120.7797 119.533 119.6802 109.0906 111.3659 111.3334 109.5844 109.6673 105.7466 120.3233 119.7002 119.9763 120.004 119.9438 120.0507 119.6202 120.2142 120.1651 123.5866 111.0178 125.3956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 28 28 12 12 22 22 9 9 9 22 22 22 8 8 8 17 17 17 18 18 18 7 7 17 17 18 18 1 1 6 6 19 19 6 6 11 11 6 6 10 10 8 8 20 20 8 8 21 21 5 5 23 23 24 24 10 10 25 25 11 11 26 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 16 16 9 9 9 9 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 4 12 2 7 2 7 16 23 24 16 23 24 1 9 19 1 9 19 1 9 19 10 11 10 11 10 11 2 5 2 5 2 5 13 20 13 20 14 21 14 21 15 25 15 25 15 26 15 26 3 4 3 4 3 4 14 27 14 27 13 27 13 -0.263 179.6405 2.6292 -177.6781 177.7826 -2.5247 178.6143 57.5315 -60.22 3.2145 -117.8684 124.3801 -166.1218 75.0918 -52.8163 -45.2566 -164.043 68.0489 72.1029 -46.6835 -174.5916 -90.3312 89.1011 149.7532 -30.8145 29.6034 -150.9643 -96.0654 84.2432 24.6352 -155.0562 152.4316 -27.2598 179.7676 0.0885 0.3283 -179.3508 -179.6307 1.3387 -0.1854 -179.2161 -0.3079 179.5339 179.3668 -0.7915 0.0201 -179.5427 179.0493 -0.5135 179.3454 -0.7532 -58.4914 121.41 57.1699 -122.9287 0.1377 179.8741 -179.7036 0.0328 0.0055 -179.731 179.5678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.02659999999986 AuxInfo=1/0/N:15,13,14,10,11,6,12,8,7,16,9,1,5,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,15.1,16.1/rA:28BrO1OO1NCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s5s7;s8;s8;s5;s10;s11;s13s14;s3s4s12;s6;s6;s7;s10;s11;s5;s12;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.866042 0.000000 6.481004 4.472410 0.000000 5.291137 4.256423 2.243757 0.000000 2.869432 2.286183 3.644878 2.862537 0.000000 2.905225 2.862685 6.989018 6.045882 3.768964 0.000000 1.973713 2.436066 5.833951 4.682740 2.448785 1.526339 0.000000 4.206842 3.355455 7.378941 6.369716 4.619478 1.508548 2.496477 0.000000 2.794995 1.215997 4.483768 3.766248 1.402296 2.542337 1.525964 3.311576 0.000000 5.145848 3.053160 6.939055 6.220719 4.793801 2.522856 3.241693 1.402581 3.454327 0.000000 4.859029 4.702616 8.488507 7.230878 5.694019 2.522549 3.414417 1.402394 4.501588 2.427024 0.000000 4.263246 2.758990 2.355189 2.469241 1.471730 4.998633 3.821712 5.722028 2.472040 5.596161 6.889915 0.000000 6.410186 4.266791 7.711036 6.967108 5.971473 3.806162 4.490243 2.424020 4.706872 1.396547 2.798164 6.677160 0.000000 6.184088 5.565446 9.127859 7.880824 6.714881 3.806825 4.617190 2.424371 5.520480 2.797505 1.398001 7.791800 2.420868 0.000000 6.856517 5.390084 8.779074 7.763818 6.837118 4.309729 5.059217 2.801196 5.608323 2.423399 2.424119 7.701572 1.399111 1.398248 0.000000 5.229885 3.698516 1.372134 1.206283 2.461740 5.902409 4.630236 6.356790 3.415260 6.112232 7.398268 1.515094 6.973375 8.122359 7.935066 0.000000 2.855389 3.896865 7.917932 6.865362 4.501562 1.111697 2.185691 2.158879 3.443521 3.407464 2.637420 5.824168 4.559035 4.018595 4.804207 6.774252 0.000000 3.338049 2.573460 6.947284 6.354897 3.881384 1.114915 2.179222 2.161331 2.617858 2.719489 3.345703 4.915651 4.071430 4.513546 4.804891 5.999515 1.763990 0.000000 2.526410 3.091855 5.937325 4.437347 2.861341 2.184375 1.118793 2.577484 2.182132 3.334312 3.159590 4.204375 4.347664 4.216465 4.718077 4.667619 2.731177 3.082094 0.000000 5.104891 2.252620 6.208134 5.802882 4.301799 2.724476 3.238000 2.165034 2.980038 1.094907 3.417800 4.897532 2.166291 3.892372 3.417457 5.505839 3.751586 2.563310 3.564412 0.000000 4.593078 5.283522 9.014322 7.617631 5.954435 2.732278 3.552499 2.165806 4.879527 3.415630 1.088062 7.273003 3.886212 2.156000 3.407778 7.836190 2.416122 3.656597 3.282259 4.319147 0.000000 2.610820 3.204725 4.014933 2.748869 1.022163 4.129187 2.645957 4.994339 2.139637 5.356457 5.884726 2.116417 6.486922 6.929542 7.195898 2.706708 4.700748 4.448901 2.796359 5.028542 6.001947 0.000000 4.507261 3.621086 2.702863 3.116318 2.129756 5.691182 4.512409 6.591012 3.280700 6.563070 7.758061 1.118350 7.706905 8.745550 8.725787 2.163702 6.401677 5.532391 4.988806 5.844715 8.050584 2.530714 0.000000 4.800013 2.326872 2.536727 3.240368 2.145013 4.977393 4.077070 5.609563 2.567360 5.269335 6.890418 1.126861 6.327706 7.727540 7.486094 2.173839 5.893695 4.689084 4.592925 4.411044 7.394183 3.034539 1.790970 0.000000 7.219159 4.572503 7.666180 7.162189 6.413797 4.677348 5.262790 3.410081 5.207000 2.155945 3.887242 6.904854 1.089079 3.408323 2.160553 7.103898 5.513367 4.785467 5.157354 2.490446 4.975290 7.014072 7.956272 6.431365 0.000000 6.859354 6.605395 10.061590 8.686176 7.610815 4.678123 5.454879 3.410255 6.474780 3.886190 2.157117 8.739723 3.407857 1.088685 2.159076 9.018850 4.705852 5.445367 4.959995 4.981053 2.479389 7.731155 9.680795 8.739525 4.308131 0.000000 7.914394 6.340295 9.492570 8.496061 7.801109 5.397796 6.111842 3.889269 6.606736 3.408948 3.409930 8.595306 2.160207 2.159657 1.088074 8.716410 5.870758 5.870982 5.706798 4.315690 4.305235 8.151766 9.648010 8.356235 2.488897 2.487610 0.000000 7.214737 5.258294 0.996509 2.381169 4.424757 7.700844 6.517878 7.969174 5.246382 7.483839 9.000988 3.258464 8.126464 9.539362 9.141253 1.984958 8.639825 7.739842 6.480374 6.815741 9.546957 4.670909 3.615467 3.489336 8.026244 10.433082 9.777783 0.000000 0.4553660 0.2442619 0.1747246 -10.02401 -9.97399 -9.96550 -9.91359 -9.91195 -9.90208 -9.90162 -9.90066 -9.89936 -9.89317 -1.05201 -1.00014 -0.96464 -0.86419 -0.79463 -0.77736 -0.71482 -0.70120 -0.67636 -0.65951 -0.61059 -0.57192 -0.54929 -0.54485 -0.52600 -0.48610 -0.47363 -0.46537 -0.44401 -0.43697 -0.42358 -0.41602 -0.40882 -0.39878 -0.38496 -0.38095 -0.37173 -0.36727 -0.35315 -0.35113 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1.64585 1.71347 7.20491 22.30977 22.36234 22.41030 22.53269 22.56214 22.56967 22.59402 22.65073 22.68380 22.69041 22.80211 31.48071 41.43469 41.50479 41.54524 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 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 -18.81969 -18.78374 -18.76162 -14.03789 -10.05262 -10.02401 -9.97399 -9.96550 -9.91359 -9.91195 -9.90208 -9.90162 -9.90066 -9.89936 -9.89317 -1.05201 -1.00014 -0.96464 -0.86419 -0.79463 -0.77736 -0.71482 -0.70120 -0.67636 -0.65951 -0.61059 -0.57192 -0.54929 -0.54485 -0.52600 -0.48610 -0.47363 -0.46537 -0.44401 -0.43697 -0.42358 -0.41602 -0.40882 -0.39878 -0.38496 -0.38095 -0.37173 -0.36727 -0.35315 -0.35113 -0.34113 -0.32860 -0.32092 -0.29812 -0.29422 -0.29328 -0.26720 -0.25604 -0.25446 -0.24090 -0.22698 -0.22456 -0.21776 -0.07442 -0.05616 -0.03405 -0.03295 -0.01716 0.02053 0.02602 0.03749 0.05414 0.07899 0.09358 0.10219 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2.963457 2.898448 7.358580 6.331658 3.766939 0.000000 2.065852 2.466586 6.116940 4.912060 2.460971 1.537705 0.000000 4.350162 3.437826 7.556276 6.592448 4.199034 1.528697 2.520575 0.000000 2.903853 1.269140 4.844191 4.116453 1.376492 2.568566 1.538353 3.193312 0.000000 5.298689 3.261504 7.323688 6.766929 4.389076 2.567618 3.379565 1.419256 3.430544 0.000000 5.054347 4.743029 8.337298 7.101216 5.043774 2.554955 3.355212 1.419743 4.271961 2.443922 0.000000 4.732308 2.804874 2.396047 2.462678 1.459629 5.002332 3.834427 5.315268 2.464653 5.177651 6.240804 0.000000 6.604017 4.477881 7.911630 7.420796 5.351978 3.865718 4.613579 2.458602 4.616214 1.413289 2.820062 6.001835 0.000000 6.410007 5.650151 8.857382 7.725633 5.900677 3.859547 4.596625 2.462673 5.272342 2.827115 1.412842 6.939638 2.445214 0.000000 7.084353 5.543800 8.661526 7.876842 6.037994 4.375320 5.117380 2.846694 5.418947 2.452890 2.448556 6.835720 1.414470 1.414450 0.000000 5.572983 4.286429 1.389072 1.251355 2.424646 6.179176 4.860820 6.432547 3.729936 6.387493 7.150514 1.516674 7.068029 7.763626 7.727900 0.000000 2.950290 3.912959 8.245048 7.025141 4.596644 1.103553 2.158807 2.171360 3.487589 3.420914 2.694195 5.918946 4.593754 4.083669 4.862644 7.006312 0.000000 3.205017 2.546530 7.483019 6.753135 4.046554 1.103237 2.151993 2.183784 2.691362 2.726236 3.425831 5.087234 4.115862 4.611559 4.889544 6.418298 1.790190 0.000000 2.546230 3.329205 6.132382 4.590090 2.602110 2.201594 1.103055 2.739969 2.204843 3.732111 3.125203 4.051221 4.746800 4.286361 4.979936 4.792934 2.575046 3.087433 0.000000 5.218919 2.575813 6.941089 6.675077 4.175922 2.763759 3.448158 2.174018 3.127968 1.095785 3.434546 4.767583 2.183830 3.922857 3.447920 6.117156 3.746772 2.518948 4.052848 0.000000 4.784803 5.275210 8.760404 7.289986 5.350806 2.751746 3.423935 2.181148 4.631904 3.439502 1.097809 6.674911 3.917784 2.176538 3.441198 7.489943 2.484494 3.744475 3.029828 4.341525 0.000000 3.467257 3.244648 3.851344 2.289021 1.025316 4.077647 2.628661 4.507621 2.109640 4.921071 5.104886 2.130441 5.813235 5.969071 6.287997 2.476443 4.739236 4.566272 2.373577 4.896938 5.244169 0.000000 4.745464 2.810130 2.655135 3.172656 2.129672 5.319083 4.202952 5.843428 2.781134 5.686653 6.907071 1.107667 6.633362 7.705209 7.586426 2.157188 6.214983 5.201690 4.633156 5.104495 7.322566 2.863611 0.000000 5.460671 2.812690 2.646058 3.180438 2.128545 5.154378 4.235748 5.198958 2.797763 4.778034 6.155239 1.106724 5.432014 6.675700 6.355679 2.157542 6.169366 5.180934 4.485603 4.315239 6.753188 2.894351 1.765539 0.000000 7.409444 4.834431 8.014015 7.822789 5.846737 4.741652 5.427820 3.448335 5.174909 2.175600 3.915970 6.259685 1.095923 3.439379 2.179636 7.335954 5.545025 4.818665 5.637817 2.512113 5.013672 6.411174 6.844574 5.527251 0.000000 7.099543 6.669202 9.614660 8.332133 6.720774 4.731907 5.401961 3.452954 6.189976 3.923004 2.177808 7.795633 3.439865 1.095907 2.180404 8.495643 4.781968 5.558775 4.938806 5.018745 2.503472 6.661605 8.612767 7.571934 4.347255 0.000000 8.158331 6.507261 9.289592 8.577581 6.932148 5.471177 6.177123 3.942549 6.409464 3.446041 3.442475 7.628507 2.182139 2.181594 1.095862 8.435104 5.937207 5.965668 5.983121 4.354415 4.346743 7.162041 8.421203 7.063369 2.513516 2.513908 0.000000 7.432489 6.062317 0.995401 2.425563 4.386055 8.131915 6.827954 8.311177 5.657368 8.138219 8.991213 3.271166 8.670035 9.474148 9.324786 1.967248 8.972809 8.331133 6.726327 7.826401 9.360611 4.388625 3.571482 3.568065 8.791719 10.161652 9.910439 0.000000 0.3871709 0.2486463 0.1715735 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7140 NPrTT= 36135 LenC2= 6419 LenP2D= 21219. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 1.09D-03 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -718.955365389387 -718.815949495609 0.139415893778 -719.141888111820 -0.325938616211 -719.174032992832 -0.032144881012 -719.279283678818 -0.105250685986 -719.284382769538 -0.005099090720 -719.285560478022 -0.001177708484 -719.285761222151 -0.000200744129 -719.285773959460 -0.000012737309 -719.285774967678 -0.000001008218 -719.285775083211 -0.000000115534 -719.285775098235 -0.000000015023 -719.285775099432 -0.000000001197 -719.285775099677 -0.000000000246 -719.285775099663 0.000000000014 -719.285775099678 -0.000000000015 -719.285775100 16 7.077439647022e+02 -3.694478528794e+03 1.257684205897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=151355451. IVT= 123501 IEndB= 123501 NGot= 402653184 MDV= 254515069 LenX= 254515069 LenY= 254480403 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.85653614e-01 3.54669138e-01 2.46039945e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000767368 -0.028321918 0.017764392 0.012978176 0.023698703 -0.064014595 -0.018256801 0.010366765 -0.021522123 0.030080229 0.011674796 0.061437307 -0.008789577 0.022195980 -0.013574913 0.005606295 -0.015457472 -0.011267003 0.007753432 0.013784596 0.002163078 -0.004344184 -0.007964503 -0.002302036 -0.029585111 -0.021880931 0.063458086 -0.007544584 0.003189568 -0.008394409 0.001894745 -0.002280445 0.003898947 0.003044449 -0.012541511 -0.008946534 -0.000566934 0.007985626 -0.005807596 0.008774984 0.000012791 0.006960202 0.006857977 0.007993885 -0.000813179 -0.021296970 -0.010580408 -0.044198233 -0.002802589 0.005853939 0.003089785 -0.001834209 0.002950566 0.006120868 -0.003296624 -0.006784390 -0.005112485 0.000575997 -0.001039169 0.000693057 0.000321038 -0.005242542 0.003171217 0.004929204 -0.004800387 -0.001177347 0.003827345 0.005825672 0.001324545 0.000828146 -0.002198717 0.015573536 -0.000422513 0.003546571 -0.003032846 0.004281416 -0.000050350 0.002760499 0.003840497 0.003849965 -0.000160109 0.002378798 -0.003786680 0.001907891 0.064014595 0.016357179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -719.310774777923 -719.310812927369 -0.000038149446 -719.310812158003 0.000000769366 -719.310813175184 -0.000001017181 -719.310813191172 -0.000000015988 -719.310813201309 -0.000000010137 -719.310813201758 -0.000000000449 -719.310813201842 -0.000000000084 -719.310813201842 0.000000000000 -719.310813201856 -0.000000000014 -719.310813202 10 7.070152224756e+02 -3.670396033439e+03 1.245936381064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=151355451. IVT= 123501 IEndB= 123501 NGot= 402653184 MDV= 254515069 LenX= 254515069 LenY= 254480403 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= 17205 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 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 -18.841123 -18.799441 -18.750482 -14.048013 -10.070711 -10.020842 -9.977735 -9.974245 -9.921352 -9.914997 -9.910400 -9.909895 -9.909494 -9.908431 -9.904264 -1.049685 -0.971564 -0.964577 -0.867859 -0.785882 -0.764620 -0.714539 -0.709811 -0.676421 -0.659322 -0.613563 -0.575433 -0.556791 -0.548870 -0.527942 -0.484682 -0.465538 -0.461555 -0.458081 -0.450783 -0.427275 -0.417450 -0.408782 -0.402627 -0.384886 -0.377361 -0.376371 -0.366421 -0.359352 -0.352842 -0.332945 -0.327469 -0.320239 -0.306429 -0.299749 -0.296391 -0.269473 -0.252282 -0.249975 -0.235649 -0.228753 -0.225838 -0.218586 -0.092604 -0.079013 -0.041488 -0.040784 -0.007756 0.012062 0.027662 0.039470 0.057926 0.074045 0.092511 0.094206 0.097974 0.110223 0.114149 0.127363 0.128478 0.136617 0.142303 0.154259 0.156069 0.158865 0.171226 0.172971 0.182329 0.188733 0.195789 0.212463 0.225678 0.229639 0.232034 0.255864 0.264779 0.268032 0.275740 0.287796 0.298897 0.301356 0.316565 0.327906 0.332384 0.342756 0.343605 0.354840 0.357586 0.366884 0.374063 0.381898 0.386989 0.395398 0.400923 0.403571 0.418124 0.425507 0.435575 0.444411 0.452472 0.460393 0.464472 0.476801 0.483918 0.498572 0.501884 0.520660 0.536596 0.552442 0.563974 0.578619 0.584722 0.602668 0.613282 0.624513 0.632649 0.651876 0.660095 0.677531 0.709520 0.726273 0.744043 0.764213 0.769834 0.803905 0.818089 0.850082 0.853515 0.863706 0.896901 0.911470 0.915884 0.941426 0.954799 0.982443 1.006531 1.022327 1.034646 1.059671 1.065440 1.082196 1.116259 1.139340 1.163418 1.183323 1.239447 1.277564 1.329598 1.361269 1.430823 1.496779 1.554672 1.650050 1.708020 6.792191 22.306740 22.350071 22.413523 22.526162 22.551546 22.557745 22.583222 22.641154 22.666127 22.675193 22.775688 31.478771 41.425966 41.486648 41.555515 29.115956 29.117299 29.117384 22.044999 15.957541 15.957835 15.958283 15.956653 15.955912 15.955940 15.955820 15.955063 15.956313 15.955951 15.954687 2.512351 2.766677 2.502994 2.156608 1.402445 1.141011 1.580592 1.215493 1.605865 1.497118 1.715445 1.763597 1.518731 1.428193 1.459129 1.497786 1.053660 1.239881 1.916772 1.518943 1.946052 1.233464 1.402444 1.411190 1.388313 1.327570 1.303304 2.080517 2.193819 1.361149 1.330330 1.359272 1.021036 2.403895 1.365068 1.383658 2.388822 0.952576 0.884529 1.757874 1.178521 1.393703 2.031576 1.561987 2.297741 1.471243 1.418563 1.749194 1.576385 0.786506 0.479561 0.557554 1.167113 1.194914 1.489951 1.212378 2.161669 1.305288 1.133901 1.113298 1.307530 2.158989 1.392522 1.648737 1.323365 1.375070 1.399045 1.523788 1.520974 1.460618 1.159605 1.282270 1.318564 1.162460 1.208735 1.232063 1.335341 1.231679 1.340349 1.534815 1.758980 1.567171 1.783149 2.086817 1.816676 1.606975 1.613509 1.864048 1.797951 2.305746 1.873853 1.723103 1.860906 1.680947 1.762762 1.565111 1.549657 1.989539 2.656001 1.842022 2.040683 2.270892 1.910045 1.978814 2.679521 2.123329 1.963144 1.953466 2.163786 2.269491 2.521044 2.130208 2.199406 2.625816 2.396326 2.581248 1.917580 2.026681 2.421377 2.641870 2.406664 2.680616 2.637181 2.568792 2.684841 2.865506 2.703436 2.705307 2.985510 2.863798 2.913572 2.915780 2.904765 2.832061 2.909590 3.072212 2.654343 3.005230 2.636589 2.809556 2.861439 2.641286 2.690104 2.725441 2.709950 2.746187 2.850247 2.718233 2.790966 3.708654 2.976339 4.827175 5.108985 5.190952 3.252651 57.399720 57.405531 57.402637 57.407318 57.404198 57.390157 57.390199 57.394607 57.382472 57.396271 57.381850 80.072565 105.854268 105.843586 105.844155 7.070152224756D+02 PT3879.500S 2018-04-17T13:23:41.000+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 Br O O O N C C C C C C C C C C C H H H H H H H H H H H H 0.020042 -0.226537 -0.407436 -0.204513 -0.389984 -0.531880 -0.645264 0.443174 0.369643 -0.373686 -0.426833 -0.468830 -0.239877 -0.226240 -0.242027 0.195167 0.244978 0.256212 0.339588 0.292272 0.240287 0.337218 0.271625 0.296575 0.230910 0.229042 0.232054 0.384318 0.00000 -10.02084 -9.97773 -9.97424 -9.92135 -9.91500 -9.91040 -9.90990 -9.90949 -9.90843 -9.90426 -1.04968 -0.97156 -0.96458 -0.86786 -0.78588 -0.76462 -0.71454 -0.70981 -0.67642 -0.65932 -0.61356 -0.57543 -0.55679 -0.54887 -0.52794 -0.48468 -0.46554 -0.46155 -0.45808 -0.45078 -0.42728 -0.41745 -0.40878 -0.40263 -0.38489 -0.37736 -0.37637 -0.36642 -0.35935 -0.35284 -0.33295 -0.32747 -0.32024 -0.30643 -0.29975 -0.29639 -0.26947 -0.25228 -0.24998 -0.23565 -0.22875 -0.22584 -0.21859 -0.09260 -0.07901 -0.04149 -0.04078 -0.00776 0.01206 0.02766 0.03947 0.05793 0.07405 0.09251 0.09421 0.09797 0.11022 0.11415 0.12736 0.12848 0.13662 0.14230 0.15426 0.15607 0.15887 0.17123 0.17297 0.18233 0.18873 0.19579 0.21246 0.22568 0.22964 0.23203 0.25586 0.26478 0.26803 0.27574 0.28780 0.29890 0.30136 0.31657 0.32791 0.33238 0.34276 0.34360 0.35484 0.35759 0.36688 0.37406 0.38190 0.38699 0.39540 0.40092 0.40357 0.41812 0.42551 0.43558 0.44441 0.45247 0.46039 0.46447 0.47680 0.48392 0.49857 0.50188 0.52066 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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 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 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|27 H 1S|2S|28 H 1S|2S 1.21550 0.76804 1.27080 1.04227 1.32851 0.48484 0.28810 0.52520 0.02969 0.02486 0.03194 1.13252 0.85918 0.97201 0.87038 1.19935 1.14682 1.02993 0.42809 0.41575 0.21276 1.13236 0.85938 0.95562 0.88447 1.09877 1.15942 1.19005 0.32046 0.38771 0.40814 1.13255 0.85915 0.97807 0.85525 1.18732 1.12842 1.05649 0.42710 0.41134 0.20524 1.15914 0.83115 0.82504 0.70924 1.03727 1.08901 0.99314 0.24836 0.31529 0.17231 1.17425 0.81413 0.72298 0.69649 0.85011 0.89585 0.93833 0.07821 0.14381 0.20457 1.17460 0.81387 0.72986 0.80887 0.85301 0.74651 0.91989 0.14463 0.19137 0.24792 1.17442 0.81400 0.75540 0.39860 0.83484 0.85599 0.88304 0.02156 -0.05994 -0.13135 1.17454 0.81415 0.79078 0.20986 0.82897 0.79058 0.86207 0.08161 0.08397 -0.00386 1.17440 0.81403 0.75435 0.56273 0.85534 0.86385 0.88962 0.19081 0.09527 0.18652 1.17440 0.81405 0.75176 0.55414 0.84241 0.88014 0.88675 0.13498 0.16577 0.19974 1.17422 0.81428 0.73579 0.63436 0.85881 0.90958 0.90739 0.10684 0.15092 0.09935 1.17442 0.81414 0.75587 0.52232 0.83589 0.87526 0.89148 0.09162 0.13340 0.13596 1.17442 0.81415 0.75585 0.51931 0.84921 0.86544 0.88857 0.18429 0.05863 0.11515 1.17443 0.81417 0.75573 0.53418 0.84589 0.88127 0.87363 0.16008 0.16401 0.03461 1.17467 0.81400 0.81051 0.22963 0.78643 0.76286 0.87814 0.12778 0.14572 0.09671 0.51036 0.25435 0.50618 0.22344 0.51171 0.17758 0.51167 0.21550 0.51593 0.25148 0.48194 0.16332 0.50112 0.21254 0.50170 0.21305 0.51590 0.25646 0.51602 0.25770 0.51583 0.25498 0.47003 0.13657 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 Br O O O N C C C C C C C C C C C H H H H H H H H H H H H -0.009751 -0.266790 -0.396360 -0.240940 -0.379946 -0.518729 -0.630528 0.453447 0.367338 -0.386921 -0.404124 -0.391537 -0.230366 -0.225011 -0.237998 0.173559 0.235292 0.270384 0.310707 0.272835 0.232593 0.354742 0.286338 0.285247 0.227648 0.226271 0.229196 0.393400 0.00000 -2.60452745e-01 1.30442187e+00 5.08539492e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6620 3.3155 1.2926 3.6196 -86.5046 -102.5761 -108.2656 -7.5944 1.2601 -1.8890 12.6108 -3.4606 -9.1502 -7.5944 1.2601 -1.8890 -40.0895 131.8268 -80.2753 5.4497 97.5379 8.5098 43.5734 35.1158 -25.2491 -15.9294 -3968.1591 -1957.4830 -813.1028 -108.4081 254.9878 6.1056 178.1497 357.2374 117.2332 -871.3879 -926.4449 -467.9092 115.6439 38.3143 47.5618 0 -719.3108132 3.613E-9 1.736E-5 9.375826,-2.5729013,-6.8029246,-5.646267,0.9368292,-1.4043934 C01 [X(C11H12Br1N1O3)] -0.2604527 1.3044219 0.5085395 @ -0.000008687 -0.000026718 -0.000003991 -0.000005457 0.000020547 0.000000811 0.000031532 -0.000023529 0.000035239 0.000001818 -0.000028834 -0.000013158 0.000021016 -0.000046443 -0.000008814 -0.000000785 0.000000594 0.000000308 0.000003394 0.000035556 -0.000025234 -0.000001937 -0.000008535 0.000000765 -0.000055523 0.000023082 0.000011240 -0.000006017 0.000018762 0.000004949 0.000007655 -0.000023128 -0.000006523 0.000052599 -0.000005472 -0.000003943 0.000000822 -0.000002521 0.000005954 -0.000000007 0.000000113 0.000003681 0.000004610 -0.000002034 0.000012624 0.000001156 0.000035987 -0.000033093 0.000001419 -0.000001172 -0.000007946 0.000002107 -0.000001458 -0.000008202 -0.000001565 -0.000023006 0.000001637 0.000004435 0.000001500 -0.000004608 -0.000006085 -0.000009945 -0.000002136 -0.000008162 0.000033395 0.000024024 -0.000019862 0.000023146 -0.000016372 -0.000018378 0.000004054 -0.000001249 0.000005945 0.000005695 0.000009094 0.000000938 -0.000013358 0.000007474 0.000005641 -0.000005851 0.000012451 -0.000012619 0.000019573 0.000005018 274.02659999999986 AuxInfo=1/0/N:15,13,14,10,11,6,12,8,7,16,9,1,5,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,15.1,16.1/rA:28BrO1OO1NCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s5s7;s8;s8;s5;s10;s11;s13s14;s3s4s12;s6;s6;s7;s10;s11;s5;s12;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000294509 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.02659999999986 0 1 AuxInfo=1/0/N:15,13,14,10,11,6,12,8,7,16,9,1,5,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,15.1,16.1/rA:28BrO1OO1NCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s5s7;s8;s8;s5;s10;s11;s13s14;s3s4s12;s6;s6;s7;s10;s11;s5;s12;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32386.inp" -scrdir="/scratch/" chk=000294509-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 000294509 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 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 (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| 0.000176 0.000042 0.068069 0.025201 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.938078e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 998.1336069373 185 427 185 58 58 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 28 28 28 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 0 274.02659999999986 AuxInfo=1/0/N:15,13,14,10,11,6,12,8,7,16,9,1,5,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,15.1,16.1/rA:28BrO1OO1NCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s5s7;s8;s8;s5;s10;s11;s13s14;s3s4s12;s6;s6;s7;s10;s11;s5;s12;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.660286 0.000000 6.800825 5.141150 0.000000 5.500475 4.954563 2.327782 0.000000 3.508360 2.317487 3.656800 2.742553 0.000000 2.963457 2.898448 7.358581 6.331658 3.766939 0.000000 2.065853 2.466587 6.116941 4.912060 2.460971 1.537705 0.000000 4.350163 3.437825 7.556276 6.592448 4.199034 1.528697 2.520574 0.000000 2.903853 1.269140 4.844191 4.116453 1.376491 2.568567 1.538354 3.193312 0.000000 5.298689 3.261504 7.323689 6.766930 4.389076 2.567618 3.379565 1.419255 3.430544 0.000000 5.054348 4.743029 8.337299 7.101216 5.043774 2.554955 3.355212 1.419744 4.271962 2.443922 0.000000 4.732307 2.804874 2.396047 2.462678 1.459629 5.002333 3.834428 5.315267 2.464653 5.177651 6.240805 0.000000 6.604017 4.477881 7.911630 7.420796 5.351978 3.865718 4.613578 2.458602 4.616214 1.413289 2.820062 6.001835 0.000000 6.410007 5.650151 8.857383 7.725633 5.900676 3.859546 4.596624 2.462672 5.272342 2.827114 1.412841 6.939638 2.445214 0.000000 7.084353 5.543800 8.661527 7.876842 6.037994 4.375320 5.117380 2.846694 5.418948 2.452889 2.448556 6.835720 1.414470 1.414450 0.000000 5.572983 4.286430 1.389073 1.251355 2.424647 6.179176 4.860821 6.432547 3.729936 6.387494 7.150515 1.516674 7.068029 7.763626 7.727900 0.000000 2.950291 3.912959 8.245049 7.025141 4.596643 1.103552 2.158807 2.171361 3.487589 3.420914 2.694196 5.918946 4.593754 4.083669 4.862644 7.006312 0.000000 3.205017 2.546530 7.483020 6.753135 4.046554 1.103238 2.151993 2.183784 2.691363 2.726236 3.425831 5.087235 4.115862 4.611558 4.889544 6.418299 1.790189 0.000000 2.546230 3.329205 6.132381 4.590090 2.602109 2.201594 1.103055 2.739969 2.204843 3.732111 3.125204 4.051221 4.746800 4.286361 4.979935 4.792933 2.575046 3.087434 0.000000 5.218919 2.575813 6.941090 6.675077 4.175922 2.763759 3.448158 2.174017 3.127969 1.095784 3.434546 4.767584 2.183830 3.922855 3.447919 6.117157 3.746771 2.518948 4.052848 0.000000 4.784804 5.275210 8.760405 7.289986 5.350806 2.751746 3.423935 2.181149 4.631905 3.439502 1.097809 6.674912 3.917785 2.176538 3.441198 7.489943 2.484494 3.744475 3.029829 4.341524 0.000000 3.467257 3.244648 3.851345 2.289021 1.025316 4.077647 2.628661 4.507621 2.109640 4.921070 5.104886 2.130441 5.813234 5.969070 6.287997 2.476443 4.739236 4.566272 2.373577 4.896938 5.244169 0.000000 4.745463 2.810131 2.655135 3.172655 2.129673 5.319084 4.202953 5.843428 2.781134 5.686654 6.907072 1.107666 6.633362 7.705209 7.586426 2.157188 6.214983 5.201691 4.633156 5.104496 7.322566 2.863611 0.000000 5.460671 2.812691 2.646059 3.180438 2.128545 5.154378 4.235748 5.198957 2.797763 4.778034 6.155239 1.106724 5.432013 6.675699 6.355679 2.157542 6.169366 5.180935 4.485603 4.315239 6.753188 2.894351 1.765540 0.000000 7.409443 4.834430 8.014015 7.822789 5.846737 4.741652 5.427819 3.448335 5.174908 2.175599 3.915970 6.259685 1.095923 3.439379 2.179636 7.335954 5.545024 4.818664 5.637816 2.512113 5.013672 6.411173 6.844574 5.527250 0.000000 7.099543 6.669201 9.614660 8.332133 6.720773 4.731907 5.401960 3.452954 6.189976 3.923003 2.177808 7.795633 3.439865 1.095908 2.180404 8.495642 4.781969 5.558775 4.938806 5.018744 2.503472 6.661604 8.612767 7.571933 4.347255 0.000000 8.158331 6.507261 9.289593 8.577581 6.932148 5.471176 6.177122 3.942549 6.409464 3.446041 3.442474 7.628507 2.182139 2.181594 1.095862 8.435104 5.937207 5.965668 5.983121 4.354414 4.346743 7.162041 8.421203 7.063368 2.513517 2.513908 0.000000 7.432488 6.062317 0.995400 2.425563 4.386055 8.131915 6.827954 8.311176 5.657368 8.138219 8.991213 3.271166 8.670035 9.474148 9.324786 1.967248 8.972809 8.331133 6.726326 7.826401 9.360611 4.388625 3.571481 3.568065 8.791718 10.161651 9.910439 0.000000 C11H12BrNO3 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 0 274.02659999999986 AuxInfo=1/0/N:15,13,14,10,11,6,12,8,7,16,9,1,5,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,15.1,16.1/rA:28BrO1OO1NCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s6;s6;s2s5s7;s8;s8;s5;s10;s11;s13s14;s3s4s12;s6;s6;s7;s10;s11;s5;s12;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3871710 0.2486463 0.1715735 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= 7140 NPrTT= 36135 LenC2= 6419 LenP2D= 21219. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 1.09D-03 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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= 179 179 180 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -718.980331800865 -718.486006092068 0.494325708796 -718.992532951319 -0.506526859251 -719.267886120425 -0.275353169106 -719.275925263475 -0.008039143050 -719.307970096309 -0.032044832834 -719.310542769123 -0.002572672813 -719.310795278159 -0.000252509036 -719.310828542542 -0.000033264383 -719.310835758826 -0.000007216283 -719.310837693120 -0.000001934294 -719.310837867232 -0.000000174112 -719.310837886748 -0.000000019516 -719.310837889093 -0.000000002345 -719.310837889350 -0.000000000257 -719.310837889370 -0.000000000020 -719.310837889371 -0.000000000001 -719.310837889 17 7.070152005558e+02 -3.670395805994e+03 1.245936160611e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=151355755. IVT= 123805 IEndB= 123805 NGot= 402653184 MDV= 254514765 LenX= 254514765 LenY= 254480099 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652715 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=151240437. 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 85 vectors produced by pass 0 Test12= 8.47D-15 1.15D-09 XBig12= 2.52D+02 5.75D+00. AX will form 85 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.47D-15 1.15D-09 XBig12= 1.12D+02 2.40D+00. 84 vectors produced by pass 2 Test12= 8.47D-15 1.15D-09 XBig12= 1.59D-01 5.41D-02. 84 vectors produced by pass 3 Test12= 8.47D-15 1.15D-09 XBig12= 1.27D-04 9.67D-04. 63 vectors produced by pass 4 Test12= 8.47D-15 1.15D-09 XBig12= 1.85D-08 1.13D-05. 6 vectors produced by pass 5 Test12= 8.47D-15 1.15D-09 XBig12= 1.75D-12 1.43D-07. 3 vectors produced by pass 6 Test12= 8.47D-15 1.15D-09 XBig12= 5.44D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 409 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.544 -23.204 167.288 -10.350 -11.116 124.664 222.155 -51.128 296.550 -24.263 -38.813 277.651 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1470.300S 2018-04-17T13:30:28.000+02:00 -18.84112 -18.79944 -18.75048 -14.04801 -10.07071 -10.02084 -9.97774 -9.97424 -9.92135 -9.91500 -9.91041 -9.90990 -9.90949 -9.90844 -9.90427 -1.04968 -0.97156 -0.96458 -0.86786 -0.78589 -0.76462 -0.71454 -0.70982 -0.67642 -0.65932 -0.61357 -0.57543 -0.55679 -0.54887 -0.52794 -0.48468 -0.46554 -0.46156 -0.45808 -0.45079 -0.42727 -0.41745 -0.40878 -0.40263 -0.38489 -0.37737 -0.37637 -0.36642 -0.35935 -0.35284 -0.33295 -0.32747 -0.32024 -0.30643 -0.29975 -0.29639 -0.26947 -0.25229 -0.24998 -0.23565 -0.22876 -0.22584 -0.21859 -0.09261 -0.07901 -0.04149 -0.04078 -0.00776 0.01206 0.02766 0.03940 0.05792 0.07405 0.09251 0.09421 0.09797 0.11022 0.11413 0.12736 0.12847 0.13662 0.14230 0.15426 0.15606 0.15886 0.17122 0.17297 0.18232 0.18872 0.19579 0.21241 0.22565 0.22963 0.23204 0.25586 0.26475 0.26800 0.27573 0.28778 0.29889 0.30135 0.31658 0.32790 0.33237 0.34276 0.34357 0.35483 0.35760 0.36687 0.37406 0.38191 0.38701 0.39538 0.40090 0.40356 0.41812 0.42552 0.43560 0.44442 0.45250 0.46046 0.46448 0.47682 0.48393 0.49857 0.50189 0.52068 0.53661 0.55243 0.56396 0.57861 0.58472 0.60267 0.61329 0.62453 0.63267 0.65186 0.65998 0.67754 0.70951 0.72627 0.74403 0.76420 0.76981 0.80387 0.81808 0.85010 0.85353 0.86371 0.89690 0.91147 0.91587 0.94141 0.95479 0.98244 1.00654 1.02233 1.03458 1.05967 1.06545 1.08217 1.11625 1.13934 1.16340 1.18331 1.23942 1.27754 1.32961 1.36126 1.43082 1.49678 1.55467 1.65003 1.70801 6.79218 22.30674 22.35007 22.41352 22.52616 22.55154 22.55775 22.58322 22.64115 22.66612 22.67519 22.77568 31.47877 41.42597 41.48665 41.55551 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 Br O O O N C C C C C C C C C C C H H H H H H H H H H H H -0.009726 -0.266746 -0.396338 -0.240907 -0.379859 -0.518865 -0.630587 0.453533 0.367247 -0.386750 -0.404248 -0.391524 -0.230377 -0.224956 -0.238068 0.173493 0.235329 0.270401 0.310710 0.272780 0.232605 0.354741 0.286331 0.285246 0.227653 0.226246 0.229235 0.393400 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 Br O O O N C C C C C C C C C C C -0.009726 -0.266746 -0.002938 -0.240907 -0.025118 -0.013134 -0.319877 0.453533 0.367247 -0.113970 -0.171643 0.180053 -0.002724 0.001290 -0.008833 0.173493 0.00000 -3.99847836e-01 -1.14641446e+00 -7.43843470e-01 1.54543765e+02 -2.32037425e+01 1.67287534e+02 -1.03499783e+01 -1.11156616e+01 1.24663971e+02 -3.6171 -0.0005 0.0003 0.0006 8.3870 9.5383 15.3226 33.7365 49.8503 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2713 33.6766 49.8477 56.2625 61.9554 80.6305 91.7834 125.2595 158.9230 204.1869 220.5366 238.6824 268.6706 334.1481 376.1959 405.1030 468.6574 493.3920 506.4410 536.4839 578.5799 596.4158 614.8226 617.4043 641.2659 652.1434 705.7093 737.6978 763.4531 816.4105 832.9369 859.0078 918.9222 931.6578 974.7631 982.1013 988.9496 990.1745 998.7443 1027.0550 1037.4300 1072.1706 1083.3994 1120.9721 1151.6464 1172.4879 1180.9043 1189.1118 1197.8068 1205.4841 1225.7079 1267.6401 1304.2112 1324.8116 1343.0115 1376.6254 1383.8118 1441.7376 1457.0392 1458.7864 1482.0197 1491.6250 1591.7396 1609.0901 1611.2593 1665.1762 2995.1670 3028.1002 3036.5129 3063.6452 3095.4008 3113.2961 3126.1244 3138.6126 3149.9905 3163.9971 3505.2744 3523.1903 8.1819 4.2783 8.1415 4.7095 6.6871 6.1585 7.0301 5.0286 6.3792 4.7143 5.2591 5.7888 10.0906 3.0966 2.8148 2.8382 4.0711 1.9346 5.6315 3.3707 5.1989 4.7799 1.2045 6.2106 1.3893 3.8888 1.9625 3.3235 2.3859 3.5903 4.4631 1.2495 2.2022 1.5629 2.4335 1.4448 2.0843 4.9814 1.3333 2.2772 4.1114 2.2139 1.7623 1.8448 1.1996 1.0728 1.5213 1.1181 1.0929 2.8503 1.6593 1.5395 1.3712 1.3501 1.4013 2.5386 5.9295 2.1558 1.1102 1.1170 2.1898 2.0912 6.0438 8.2243 6.0416 8.0319 1.0603 1.0599 1.0995 1.0875 1.1029 1.0876 1.0863 1.0918 1.0958 1.1015 1.0783 1.0643 0.0011 0.0029 0.0119 0.0088 0.0151 0.0236 0.0349 0.0465 0.0949 0.1158 0.1507 0.1943 0.4291 0.2037 0.2347 0.2744 0.5268 0.2775 0.8510 0.5716 1.0254 1.0018 0.2683 1.3948 0.3366 0.9744 0.5759 1.0656 0.8193 1.4099 1.8244 0.5432 1.0956 0.7993 1.3623 0.8211 1.2010 2.8776 0.7836 1.4153 2.6071 1.4995 1.2187 1.3658 0.9374 0.8690 1.2500 0.9315 0.9239 2.4404 1.4688 1.4576 1.3742 1.3961 1.4891 2.8345 6.6899 2.6402 1.3886 1.4006 2.8338 2.7414 9.0221 12.5461 9.2413 13.1216 5.6043 5.7259 5.9732 6.0140 6.2259 6.2111 6.2549 6.3366 6.4063 6.4968 7.8061 7.7837 0.3333 0.0202 0.3279 1.1057 1.0629 3.6299 4.6230 4.1372 2.6511 4.6378 0.7147 9.7503 1.6972 2.7202 21.5594 0.0951 54.3606 57.5174 28.3048 8.7792 28.9124 21.7699 6.4250 0.3745 200.2626 25.4758 46.7498 37.4455 27.0864 11.2988 2.4551 0.5510 13.2406 15.1653 9.7845 0.5644 0.8111 0.2910 1.7521 9.6396 109.3639 134.7671 33.9422 61.4922 9.2070 0.1767 0.6385 1.4932 0.4449 0.0272 5.8261 2.7358 3.0561 12.0916 32.3259 134.4072 6.0304 8.6129 33.2083 25.7842 27.8508 214.4622 4.8070 221.3321 2.6663 154.0188 22.6749 11.6776 4.4207 6.4488 3.3062 8.3723 0.4335 20.5385 22.5465 25.0550 86.7437 39.9259 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.04 0.10 0.05 -0.05 0.15 0.03 0.18 -0.18 -0.04 0.22 -0.25 -0.07 0.02 0.04 0.01 0.00 0.03 -0.03 -0.02 0.08 0.00 -0.07 -0.02 -0.03 -0.02 0.10 0.02 -0.08 0.01 0.01 -0.13 -0.10 -0.06 0.03 0.02 0.01 -0.15 -0.04 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