Gaussian 09 GINC-KIMIK2070 CBGUSER 000184278 EM64L-G09RevD.01 14-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 294.06589999999983 0 1 AuxInfo=1/0/N:16,17,12,15,13,14,18,9,10,8,7,11,1,3,5,6,4,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30BrNN2NN2N2C3C3C3C3C3CC3C3C3CCC3HHHHHHHHHHHH/rB:;;;;s5;s2s3;s5s7;s8;s3s9;s2s4s6;s2;s9;s10;s13;s4;s4;s1s14s15;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3117.inp" -scrdir="/scratch/" chk=000184278.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 000184278 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 79 14 14 14 14 14 12 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 4 4 4 5 5 6 7 8 9 9 10 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 7 11 12 7 10 11 16 17 6 8 11 8 9 10 13 14 19 20 21 15 22 18 23 18 24 25 26 27 28 29 30 1.9163 1.3948 1.4305 1.4804 1.3386 1.4322 1.4389 1.4872 1.4872 1.3292 1.3195 1.3506 1.5172 1.4523 1.446 1.3904 1.3963 1.1042 1.112 1.1061 1.3997 1.091 1.3954 1.0906 1.4016 1.0909 1.1049 1.099 1.1065 1.1058 1.1049 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 7 11 7 11 11 16 6 5 2 2 3 5 5 7 8 8 10 3 3 9 2 2 4 2 2 2 19 19 20 9 9 15 10 10 18 13 13 18 4 4 4 25 25 26 4 4 4 28 28 29 1 1 14 2 2 2 3 4 4 4 5 6 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 16 16 16 17 17 17 17 17 17 18 18 18 11 12 12 10 16 17 17 8 11 3 8 8 7 9 9 10 13 13 9 14 14 4 6 6 19 20 21 20 21 21 15 22 22 18 23 23 18 24 24 25 26 27 26 27 27 28 29 30 29 30 30 14 15 15 117.1118 118.8438 124.0345 104.8544 113.7527 113.5241 114.0783 119.0744 123.6229 130.0749 116.2195 113.7054 122.2513 134.7025 103.0461 106.069 133.1407 120.7903 112.3251 127.074 120.6009 122.2497 121.7189 116.031 110.7294 110.4498 111.1363 107.0605 109.7058 107.6271 118.4188 120.5267 121.0545 116.8604 120.5463 122.5933 120.0332 119.5951 120.3716 109.7739 115.4229 107.4959 108.9171 106.4863 108.3632 109.1599 108.2348 114.9786 106.6887 108.8304 108.6325 118.308 118.3956 123.2964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 11 11 12 12 7 7 12 12 7 7 7 11 11 11 10 10 7 7 16 16 17 17 11 11 11 17 17 17 11 11 11 16 16 16 8 6 6 5 5 2 2 3 3 5 5 7 7 8 8 13 13 8 8 10 10 3 3 9 9 9 9 22 22 10 10 23 23 13 13 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 11 11 11 11 12 12 12 12 12 12 7 7 10 10 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 6 8 8 11 11 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 3 8 3 8 4 6 4 6 19 20 21 19 20 21 2 8 9 14 2 6 2 6 25 26 27 25 26 27 28 29 30 28 29 30 11 7 9 2 4 5 9 5 9 10 13 10 13 3 14 3 14 15 22 15 22 18 23 18 23 18 24 18 24 1 15 1 15 1 14 1 14 179.8306 -0.3778 0.9325 -179.2759 -179.8315 0.4116 -0.9962 179.2469 100.5325 -17.886 -137.2697 -78.2839 163.2976 43.9139 179.7374 -0.0583 0.0705 -179.9815 66.7242 -113.506 -65.9409 113.8289 45.0444 -78.483 160.4814 177.443 53.9155 -67.12 -53.126 -168.8831 69.477 174.366 58.6089 -63.031 0.1022 -0.0889 179.9652 -0.2701 179.9588 0.2402 -179.7993 -179.9341 0.0264 179.9708 -0.044 0.0178 -179.997 -0.0551 179.9931 179.9575 0.0057 -179.9818 0.0192 0.0016 -179.9974 -179.9539 0.0407 -0.0098 179.9848 -0.0044 179.9976 179.9946 -0.0034 -179.9913 0.0072 0.0142 -179.9873 179.9984 -0.0001 -0.0036 179.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 180 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 30 30 30 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= 8646 NPrTT= 44059 LenC2= 7795 LenP2D= 25841. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 5.09D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00180 0.00376 0.00779 0.01037 0.01373 0.01426 0.01667 0.01716 0.01784 0.01870 0.02075 0.02097 0.02109 0.02128 0.02147 0.02151 0.02164 0.02800 0.03227 0.03498 0.07061 0.07151 0.07254 0.07336 0.07443 0.07706 0.14919 0.15364 0.15430 0.15927 0.15971 0.15999 0.16002 0.16085 0.16143 0.16290 0.16432 0.16745 0.17669 0.21046 0.22322 0.22742 0.23681 0.23908 0.24500 0.24647 0.24894 0.24996 0.25108 0.25284 0.26950 0.27832 0.32300 0.32715 0.32856 0.32969 0.33063 0.33131 0.33293 0.33411 0.33559 0.33892 0.34449 0.34698 0.34718 0.34752 0.35407 0.35812 0.36295 0.36919 0.38452 0.40160 0.42363 0.43747 0.45041 0.45859 0.46222 0.46738 0.48686 0.52440 0.55212 0.56539 0.59060 RFO step: Lambda=-2.52450217D-08. 1 2 3 0.00101121 0.00000147 0.00000000 0.00000136 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 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.71791 2.63431 2.65735 2.80177 2.52609 2.71631 2.62633 2.79947 2.79575 2.63495 2.54176 2.58916 2.78952 2.74696 2.73123 2.66312 2.66148 2.08524 2.08198 2.07933 2.67049 2.06806 2.66582 2.06443 2.68102 2.06568 2.07718 2.08846 2.09533 2.07656 2.09299 2.08781 2.02930 2.06118 2.18226 1.80150 2.11907 2.05582 1.99063 2.03368 2.11151 2.21702 2.05056 2.01217 2.16271 2.30712 1.81121 1.82955 2.34581 2.10781 1.97000 2.20423 2.10895 2.07376 2.16252 2.04580 1.94681 1.87691 1.90393 1.87957 1.92269 1.93361 2.07279 2.11029 2.10011 2.04032 2.11023 2.13264 2.08376 2.10434 2.09508 1.94370 1.93578 1.91383 1.89947 1.87753 1.89188 1.91860 1.95105 1.88791 1.88081 1.91725 1.90828 2.06644 2.06401 2.15273 3.10045 -0.13485 -0.18798 2.85990 -3.03840 0.15533 0.26149 -2.82797 1.51394 -0.54323 -2.64135 -1.78858 2.43743 0.33931 3.07538 0.02572 -0.01976 3.12313 0.86379 -2.32645 -2.80991 0.28303 -0.24654 -2.36481 1.82949 -2.87429 1.29062 -0.79827 0.67267 -1.41524 2.76605 -2.96294 1.23233 -0.86955 -0.11348 0.12824 -3.09551 -0.02864 -3.11887 -0.00231 -3.08125 3.05656 -0.02238 -3.06348 0.08274 0.00793 -3.12903 0.00679 -3.13602 -3.13865 0.00173 3.13613 -0.00621 -0.00026 3.14059 3.13872 -0.00220 -0.00149 3.14077 -0.00133 3.13891 3.14100 -0.00194 3.14114 -0.00015 -0.00114 3.14076 -3.13969 0.00159 0.00324 -3.13866 0.00000 0.00000 0.00003 0.00000 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0.00001 0.00024 -0.00007 0.00017 0.00014 0.00017 -0.00006 -0.00003 -0.00024 -0.00024 0.00003 0.00003 0.00005 0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 3.71788 2.63428 2.65746 2.80172 2.52606 2.71633 2.62640 2.79951 2.79580 2.63506 2.54172 2.58891 2.78964 2.74696 2.73120 2.66313 2.66147 2.08527 2.08197 2.07934 2.67048 2.06806 2.66582 2.06442 2.68101 2.06567 2.07712 2.08841 2.09540 2.07657 2.09296 2.08783 2.02926 2.06121 2.18230 1.80153 2.11893 2.05561 1.99047 2.03360 2.11162 2.21703 2.05057 2.01214 2.16270 2.30716 1.81119 1.82959 2.34577 2.10782 1.96999 2.20424 2.10896 2.07365 2.16250 2.04592 1.94673 1.87698 1.90395 1.87954 1.92263 1.93369 2.07278 2.11031 2.10009 2.04031 2.11025 2.13262 2.08376 2.10434 2.09509 1.94375 1.93537 1.91403 1.89952 1.87762 1.89193 1.91857 1.95109 1.88789 1.88088 1.91717 1.90830 2.06642 2.06403 2.15274 3.10041 -0.13509 -0.18794 2.85975 -3.03827 0.15554 0.26153 -2.82785 1.51301 -0.54411 -2.64238 -1.78942 2.43664 0.33838 3.07529 0.02583 -0.01990 3.12294 0.86486 -2.32547 -2.80995 0.28291 -0.25046 -2.36854 1.82583 -2.87714 1.28796 -0.80085 0.67392 -1.41408 2.76717 -2.96270 1.23248 -0.86945 -0.11362 0.12834 -3.09550 -0.02866 -3.11880 -0.00223 -3.08111 3.05648 -0.02240 -3.06347 0.08298 0.00787 -3.12886 0.00692 -3.13585 -3.13871 0.00170 3.13589 -0.00645 -0.00023 3.14061 3.13877 -0.00217 -0.00147 3.14076 -0.00135 3.13891 3.14099 -0.00194 3.14113 -0.00015 -0.00111 3.14079 -3.13969 0.00159 0.00322 -3.13868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000009 0.005619 0.001011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.949526e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 4 4 4 5 5 6 7 8 9 9 10 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 7 11 12 7 10 11 16 17 6 8 11 8 9 10 13 14 19 20 21 15 22 18 23 18 24 25 26 27 28 29 30 1.9674 1.394 1.4062 1.4826 1.3367 1.4374 1.3898 1.4814 1.4794 1.3944 1.345 1.3701 1.4762 1.4536 1.4453 1.4093 1.4084 1.1035 1.1017 1.1003 1.4132 1.0944 1.4107 1.0924 1.4187 1.0931 1.0992 1.1052 1.1088 1.0989 1.1076 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 7 11 7 11 11 16 6 5 2 2 3 5 5 7 8 8 10 3 3 9 2 2 4 2 2 2 19 19 20 9 9 15 10 10 18 13 13 18 4 4 4 25 25 26 4 4 4 28 28 29 1 1 14 2 2 2 3 4 4 4 5 6 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 16 16 16 17 17 17 17 17 17 18 18 18 11 12 12 10 16 17 17 8 11 3 8 8 7 9 9 10 13 13 9 14 14 4 6 6 19 20 21 20 21 21 15 22 22 18 23 23 18 24 24 25 26 27 26 27 27 28 29 30 29 30 30 14 15 15 116.2705 118.097 125.0345 103.2184 121.4136 117.7898 114.0545 116.5212 120.9808 127.026 117.4883 115.2886 123.9143 132.1883 103.775 104.8255 134.4053 120.7688 112.8729 126.293 120.8341 118.8178 123.903 117.2155 111.5439 107.539 109.087 107.6914 110.1618 110.7877 118.7619 120.9106 120.3275 116.9016 120.907 122.1913 119.3909 120.5696 120.0395 111.3656 110.9121 109.6544 108.8318 107.5745 108.3968 109.9275 111.7869 108.1695 107.7626 109.8501 109.3363 118.3984 118.259 123.3426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 11 11 12 12 7 7 12 12 7 7 7 11 11 11 10 10 7 7 16 16 17 17 11 11 11 17 17 17 11 11 11 16 16 16 8 6 6 5 5 2 2 3 3 5 5 7 7 8 8 13 13 8 8 10 10 3 3 9 9 9 9 22 22 10 10 23 23 13 13 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 11 11 11 11 12 12 12 12 12 12 7 7 10 10 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 6 8 8 11 11 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 3 8 3 8 4 6 4 6 19 20 21 19 20 21 2 8 9 14 2 6 2 6 25 26 27 25 26 27 28 29 30 28 29 30 11 7 9 2 4 5 9 5 9 10 13 10 13 3 14 3 14 15 22 15 22 18 23 18 23 18 24 18 24 1 15 1 15 1 14 1 177.6429 -7.7263 -10.7705 163.8603 -174.0873 8.8996 14.9822 -162.0308 86.7422 -31.1247 -151.3383 -102.4784 139.6547 19.4411 176.2063 1.4739 -1.1319 178.9419 49.4917 -133.2959 -160.996 16.2164 -14.1255 -135.4936 104.8219 -164.6848 73.947 -45.7375 38.5412 -81.0873 158.4833 -169.7639 70.6076 -49.8218 -6.5018 7.3478 -177.3599 -1.6409 -178.6982 -0.1325 -176.5429 175.1281 -1.2822 -175.5242 4.7408 0.4546 -179.2804 0.3888 -179.6804 -179.8315 0.0992 179.6869 -0.3559 -0.015 179.9423 179.8355 -0.1261 -0.0853 179.9531 -0.0764 179.8463 179.9661 -0.1112 179.9739 -0.0085 -0.0651 179.9526 -179.8912 0.0911 0.1856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.06589999999983 AuxInfo=1/0/N:16,17,12,15,13,14,18,9,10,8,7,11,1,3,5,6,4,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30BrNN2NN2N2C3C3C3C3C3CC3C3C3CCC3HHHHHHHHHHHH/rB:;;;;s5;s2s3;s5s7;s8;s3s9;s2s4s6;s2;s9;s10;s13;s4;s4;s1s14s15;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.723017 0.000000 5.387990 2.478160 0.000000 10.046104 2.512616 4.973609 0.000000 7.222963 2.840840 3.619111 3.625891 0.000000 8.377341 2.429373 4.099551 2.366501 1.329232 0.000000 6.345611 1.394806 1.338584 3.751676 2.485919 2.777751 0.000000 6.098401 2.473343 2.393075 4.150361 1.319517 2.283116 1.517230 0.000000 4.678804 3.628520 2.390719 5.576665 2.558579 3.706210 2.325078 1.452306 0.000000 4.149164 3.576308 1.432224 5.922608 3.626170 4.513130 2.196827 2.315737 1.445993 0.000000 8.629239 1.430452 3.706476 1.438895 2.362034 1.350616 2.410439 2.718464 4.138279 4.530116 0.000000 8.360483 1.480355 2.983251 3.026895 4.321115 3.802494 2.475714 3.845541 4.795682 4.356817 2.570608 0.000000 4.180439 4.973782 3.694091 6.733015 3.332103 4.631759 3.708231 2.608421 1.390381 2.466248 5.314355 6.182492 0.000000 2.855764 4.905107 2.532228 7.302259 4.924107 5.888601 3.556340 3.646096 2.469058 1.396322 5.920899 5.507667 2.868540 0.000000 2.862021 5.984020 4.218048 7.962304 4.693238 5.965550 4.622787 3.814086 2.396776 2.796722 6.526316 7.025817 1.399665 2.461514 0.000000 10.642386 3.140389 5.494466 1.487238 4.569257 3.400599 4.406076 4.975369 6.334924 6.542084 2.450758 3.238271 7.523937 7.874586 8.696831 0.000000 10.635281 3.129579 5.486723 1.487175 4.568089 3.400151 4.399235 4.971127 6.329966 6.535038 2.447511 3.237718 7.519930 7.867090 8.691825 2.495659 0.000000 1.916277 5.930904 3.748840 8.179919 5.311620 6.461733 4.537779 4.184648 2.762886 2.378569 6.752394 6.721004 2.426376 1.395416 1.401603 8.823409 8.816890 0.000000 8.786643 2.137245 3.520299 3.271874 4.816384 4.243947 3.081033 4.390364 5.323422 4.867347 3.018779 1.104186 6.689912 5.968209 7.514515 2.966004 3.724553 7.186955 0.000000 7.748826 2.139722 2.554416 4.087087 4.824797 4.558832 2.572158 4.074479 4.726281 3.980402 3.461675 1.112038 6.103580 4.943758 6.754752 4.344230 4.161517 6.249725 1.782229 0.000000 9.239902 2.143741 3.895892 2.827225 4.837436 4.113249 3.304810 4.550666 5.598064 5.240607 2.808712 1.106053 6.966299 6.398108 7.860579 3.158486 2.544238 7.596377 1.807261 1.790224 0.000000 5.035226 5.412567 4.550458 6.825346 3.226401 4.552394 4.298380 2.940077 2.159749 3.459613 5.472409 6.746818 1.091022 3.959561 2.173678 7.670947 7.668478 3.422132 7.247318 6.813642 7.463898 0.000000 2.991920 5.299356 2.821342 7.786262 5.791075 6.632110 4.064464 4.478726 3.462272 2.164925 6.474901 5.622295 3.959099 1.090564 3.456114 8.265689 8.257284 2.185408 6.034742 4.883600 6.505191 5.050117 0.000000 2.959634 7.010596 5.308594 8.884277 5.470074 6.781821 5.669560 4.742545 3.387536 3.887344 7.459172 8.095455 2.158042 3.440284 1.090858 9.639774 9.635323 2.168077 8.577701 7.842906 8.917780 2.501251 4.347290 0.000000 10.325467 3.304799 5.430229 2.131827 4.306520 3.279681 4.348668 4.742535 6.044739 6.340393 2.614800 3.643982 7.152190 7.649613 8.323966 1.104947 3.440282 8.514154 3.221099 4.696275 3.866574 7.255568 8.098123 9.225899 0.000000 10.605960 3.140120 5.332354 2.196135 5.156749 4.107364 4.439473 5.306799 6.566504 6.530838 2.939767 2.738816 7.843893 7.791655 8.909968 1.098995 2.797222 8.863462 2.247867 3.779808 2.633788 8.131666 8.041008 9.907233 1.793340 0.000000 11.719991 4.189486 6.584576 2.103765 5.392875 4.140521 5.469401 5.947355 7.341581 7.617373 3.350500 4.232202 8.485832 8.961905 9.701673 1.106543 2.780594 9.885178 3.951117 5.333989 3.968294 8.551797 9.366203 10.617677 1.771807 1.788423 0.000000 10.421084 3.387413 5.535900 2.124637 4.338487 3.291375 4.440090 4.806988 6.118937 6.435750 2.656253 3.759799 7.215898 7.749869 8.398176 3.434266 1.105838 8.604401 4.457468 4.537911 3.115820 7.302056 8.207534 9.293745 4.247175 3.833869 3.728839 0.000000 11.727714 4.165250 6.564055 2.112065 5.453932 4.203060 5.464353 5.980601 7.370675 7.618478 3.369510 4.165826 8.530138 8.958531 9.736360 2.722608 1.104895 9.899032 4.486777 5.114715 3.396951 8.613774 9.346460 10.661165 3.735554 3.078679 2.548277 1.773534 0.000000 10.464143 3.028522 5.202970 2.194707 5.057982 4.031408 4.315874 5.187860 6.437314 6.396167 2.864463 2.661074 7.714936 7.653824 8.774503 2.857744 1.103886 8.724227 3.203842 3.460895 1.718429 8.010323 7.904724 9.772263 3.846092 2.721496 3.279334 1.797069 1.794081 0.000000 1.2626945 0.1181909 0.1106820 -10.03160 -9.99537 -9.96641 -9.96538 -9.96290 -9.95084 -9.94171 -9.94027 -9.92420 -9.92317 -9.91948 -9.91859 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0.95428 0.78914 -0.01975 0.16638 0.21329 1.17434 0.81408 0.75175 0.51559 0.94108 0.90624 0.78856 0.09094 -0.00349 0.22956 1.17427 0.81432 0.73285 0.70789 0.92828 0.92486 0.82854 0.22210 0.17251 0.12800 1.17428 0.81431 0.73266 0.70770 0.92854 0.92693 0.82353 0.21945 0.17417 0.12441 1.17449 0.81396 0.75144 0.65964 0.79887 0.93657 0.81439 -0.03693 0.02425 0.27458 0.50818 0.23930 0.49853 0.20918 0.50978 0.25783 0.51332 0.21337 0.51013 0.21090 0.51355 0.23308 0.51001 0.23851 0.51885 0.27107 0.51030 0.24522 0.50941 0.23216 0.51056 0.24751 0.51974 0.28944 4.8127 -3.4347 0.0965 5.9134 -101.2390 -121.6754 -113.1182 -19.2063 0.6423 0.3886 10.7719 -9.6646 -1.1073 -19.2063 0.6423 0.3886 243.8795 -7.8201 -1.0650 10.5517 -15.3146 1.1041 65.2227 8.3993 1.6607 2.5816 -7913.7456 -1081.3135 -287.5693 -371.1873 23.4730 -308.5044 14.7305 10.7316 17.8316 -1535.9461 -1411.1231 -228.5436 5.3511 8.5867 -61.7849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.06589999999983 AuxInfo=1/0/N:16,17,12,15,13,14,18,9,10,8,7,11,1,3,5,6,4,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30BrNN2NN2N2C3C3C3C3C3CC3C3C3CCC3HHHHHHHHHHHH/rB:;;;;s5;s2s3;s5s7;s8;s3s9;s2s4s6;s2;s9;s10;s13;s4;s4;s1s14s15;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.763740 0.000000 5.454533 2.444266 0.000000 10.018516 2.406874 4.837502 0.000000 7.298223 2.872579 3.636217 3.650770 0.000000 8.495299 2.450315 4.123021 2.355948 1.394355 0.000000 6.396566 1.394015 1.336750 3.650529 2.490737 2.795869 0.000000 6.169352 2.453958 2.377347 4.091591 1.345041 2.329863 1.476152 0.000000 4.754726 3.617690 2.402090 5.513874 2.558957 3.750690 2.305193 1.453628 0.000000 4.221642 3.546691 1.437410 5.811789 3.627229 4.542521 2.175266 2.297192 1.445303 0.000000 8.672105 1.406212 3.657640 1.389793 2.405883 1.370126 2.378232 2.703748 4.125309 4.490999 0.000000 8.339411 1.482630 2.915672 2.944380 4.324932 3.810945 2.467441 3.795895 4.745394 4.287181 2.563079 0.000000 4.248660 4.985512 3.721958 6.712294 3.344061 4.700241 3.707644 2.639301 1.409263 2.481710 5.331481 6.148601 0.000000 2.915620 4.881287 2.538958 7.195724 4.937742 5.933187 3.546200 3.644592 2.481761 1.408394 5.891254 5.433421 2.888125 0.000000 2.920051 6.001398 4.256836 7.936678 4.718994 6.045392 4.634675 3.851709 2.428903 2.828617 6.547781 6.991798 1.413162 2.490575 0.000000 10.630440 3.026052 5.313578 1.481416 4.806926 3.601628 4.322135 5.036255 6.371802 6.448362 2.504461 3.087114 7.636995 7.762716 8.772806 0.000000 11.045610 3.726050 6.095167 1.479449 4.111531 2.731007 4.826414 4.923429 6.375424 6.911126 2.457142 4.345745 7.414065 8.316967 8.735399 2.483957 0.000000 1.967433 5.928845 3.772979 8.113509 5.335498 6.529151 4.540552 4.205534 2.787524 2.402400 6.750321 6.664875 2.444935 1.410691 1.418734 8.798122 9.098727 0.000000 8.543282 2.148805 3.212083 3.420008 4.978787 4.459371 2.982624 4.372750 5.227209 4.625388 3.186449 1.103462 6.631155 5.666251 7.391570 3.087214 4.884581 6.956965 0.000000 7.750150 2.096788 2.571501 3.905281 4.663897 4.417170 2.551623 3.920511 4.603539 3.923318 3.338791 1.101735 5.975872 4.910491 6.660452 4.178532 5.229905 6.189048 1.780545 0.000000 9.329830 2.115624 3.936804 2.582919 4.747858 3.978030 3.329035 4.481642 5.570965 5.254797 2.677672 1.100334 6.946841 6.434707 7.874072 2.725955 3.835677 7.628272 1.807027 1.812469 0.000000 5.100581 5.442723 4.585690 6.847913 3.248620 4.637062 4.308451 2.990252 2.183618 3.479143 5.515893 6.732392 1.094371 3.982495 2.180936 7.872761 7.346811 3.441219 7.269843 6.669627 7.432386 0.000000 3.037340 5.273068 2.829014 7.661385 5.808193 6.672984 4.061319 4.475654 3.477213 2.181194 6.438386 5.546074 3.980573 1.092448 3.483908 8.085195 8.883817 2.196710 5.655878 4.908491 6.571681 5.074941 0.000000 3.002334 7.036754 5.349853 8.881263 5.507402 6.876503 5.687139 4.793272 3.427117 3.921303 7.495960 8.066049 2.182470 3.468353 1.093109 9.757697 9.593489 2.181828 8.475949 7.738306 8.928815 2.521697 4.372405 0.000000 9.955370 2.658615 4.652155 2.142268 4.816121 3.830204 3.844821 4.764676 5.967708 5.853225 2.625327 2.564472 7.280986 7.091077 8.306340 1.099197 3.422772 8.196329 2.249929 3.651268 2.542752 7.644265 7.323034 9.323449 0.000000 11.391937 3.703414 5.975442 2.141201 5.696199 4.464286 5.073807 5.900331 7.224846 7.203830 3.313683 3.373291 8.526662 8.489525 9.636347 1.105166 2.874823 9.591550 3.371283 4.393646 2.707532 8.794163 8.730108 10.642777 1.792729 0.000000 11.215321 3.852604 6.063020 2.128145 5.173058 3.939318 5.025676 5.551954 6.893352 7.093722 3.127410 4.110832 8.073322 8.411243 9.250354 1.108803 2.642928 9.369057 4.005023 5.209856 3.830639 8.213390 8.788389 10.189414 1.781486 1.795635 0.000000 10.800583 3.885661 6.097629 2.122372 3.766169 2.525223 4.813825 4.703207 6.114206 6.772777 2.617567 4.631015 7.052831 8.166244 8.394811 3.418854 1.098866 8.850308 5.358045 5.351283 4.146940 6.907125 8.801856 9.202374 4.249238 3.783258 3.699995 0.000000 11.315694 4.286229 6.556832 2.152164 4.230150 2.896491 5.255947 5.170767 6.602563 7.262158 2.936239 5.077197 7.538965 8.665306 8.894394 2.861054 1.107564 9.358305 5.486574 6.013395 4.708713 7.369502 9.293485 9.697707 3.755915 3.434746 2.586913 1.782357 0.000000 11.970962 4.438543 6.866447 2.104468 5.173949 3.800598 5.662669 5.915190 7.362270 7.795051 3.335481 4.747453 8.446852 9.188909 9.745379 2.644577 1.104822 10.042386 5.231231 5.638598 4.023477 8.413331 9.683388 10.626092 3.708944 2.604336 2.791215 1.803504 1.804901 0.000000 1.2633924 0.1167942 0.1080693 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= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8646 NPrTT= 44059 LenC2= 7789 LenP2D= 25737. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 5.41D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 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= 30 MxSgA2= 30. 1 Closed 1 1 1 -750.270067267030 -749.984598798599 0.285468468431 -750.454065874619 -0.469467076020 -750.517265518592 -0.063199643973 -750.537414111194 -0.020148592602 -750.551054795753 -0.013640684559 -750.552026275140 -0.000971479387 -750.552143354925 -0.000117079785 -750.552152460938 -0.000009106013 -750.552153367334 -0.000000906396 -750.552153525474 -0.000000158140 -750.552153541719 -0.000000016245 -750.552153544222 -0.000000002503 -750.552153544409 -0.000000000186 -750.552153544477 -0.000000000068 -750.552153544446 0.000000000031 -750.552153544 16 7.385343514965e+02 -4.174407023694e+03 1.468117692613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=227450120. IVT= 147145 IEndB= 147145 NGot= 402653184 MDV= 179573870 LenX= 179573870 LenY= 179531404 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.89344997e+00 -1.35129852e+00 3.79555377e-02 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 35 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.016158222 -0.005881089 0.000256145 0.001897652 0.001858165 0.001219072 0.008014892 -0.006376141 0.000035861 -0.014369574 -0.023506368 0.001421758 -0.044659854 0.027949847 -0.001222395 0.054030390 0.001204494 -0.000188555 -0.013556447 0.014837818 -0.000267631 -0.005540010 -0.037401540 0.001530591 0.016135603 -0.004234400 0.000148277 0.017227837 0.006600776 -0.000188872 -0.003890245 -0.001550694 0.000596914 0.000076282 -0.013924704 0.003147219 -0.002787327 0.011012755 -0.000433686 0.004527379 -0.011497452 0.000473647 -0.006600888 0.014353200 -0.000552583 0.006873098 0.015955819 -0.004024787 0.005581760 0.016128161 0.002707417 -0.000796878 -0.002082305 0.000092020 0.000571118 0.001356482 0.000263827 -0.000239656 0.009193044 -0.002269172 -0.004720710 0.000501096 -0.005333279 -0.000728470 0.002319527 -0.000102723 -0.000674806 -0.001130467 0.000048900 -0.002210296 0.000102454 -0.000003970 -0.000718612 -0.000169547 0.001858031 0.000028829 -0.008020923 0.000805395 -0.000211753 -0.001804560 0.000026284 -0.000446997 -0.001259318 -0.001540186 -0.000123563 -0.001173091 -0.000606307 0.003469468 -0.003361039 0.002102789 0.054030390 0.011035108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -750.587208960758 -750.587220470512 -0.000011509753 -750.587220294030 0.000000176482 -750.587220495329 -0.000000201299 -750.587220499156 -0.000000003827 -750.587220501033 -0.000000001877 -750.587220501122 -0.000000000089 -750.587220501144 -0.000000000022 -750.587220501144 -0.000000000001 -750.587220501 9 7.382151685062e+02 -4.165439222728e+03 1.464019880720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=227450120. IVT= 147145 IEndB= 147145 NGot= 402653184 MDV= 179573870 LenX= 179573870 LenY= 179531404 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.096567 -14.060321 -14.049618 -14.032512 -13.998175 -10.034752 -9.986439 -9.962171 -9.958669 -9.958223 -9.953792 -9.942248 -9.939970 -9.918826 -9.918143 -9.914876 -9.914746 -0.977676 -0.908861 -0.903080 -0.868104 -0.789207 -0.763862 -0.740760 -0.705625 -0.685430 -0.680862 -0.677201 -0.647799 -0.614131 -0.588188 -0.550210 -0.535816 -0.514947 -0.489754 -0.484829 -0.465225 -0.446936 -0.435226 -0.432766 -0.425062 -0.408165 -0.397409 -0.395200 -0.393612 -0.383957 -0.381033 -0.370530 -0.360565 -0.356837 -0.335077 -0.324002 -0.322239 -0.316710 -0.280485 -0.267349 -0.259672 -0.249447 -0.233091 -0.230083 -0.202208 -0.199382 -0.197019 -0.111642 -0.059597 -0.042099 -0.033725 -0.014793 0.041908 0.045757 0.049868 0.053882 0.059264 0.062614 0.072434 0.075754 0.092307 0.098559 0.109233 0.111537 0.116472 0.122334 0.135295 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22.536192 22.555108 22.579964 22.614080 22.698047 22.717430 22.788431 31.442628 31.497412 31.510223 31.559545 31.567842 22.044903 22.047525 22.047225 22.046487 22.046999 15.957630 15.952281 15.957671 15.957493 15.956872 15.950849 15.953532 15.957630 15.954362 15.952607 15.955172 15.953863 1.834597 2.053625 1.825146 1.873436 1.341716 1.995327 1.054756 1.577907 1.618622 1.495906 1.556095 1.761887 1.766489 1.614436 1.653149 1.598163 1.538832 1.492292 1.379384 1.131667 1.467492 1.086556 1.409388 1.516851 1.402311 1.120379 1.210934 1.257627 1.327463 1.104718 1.254488 1.214188 1.138203 1.421533 1.327676 1.361966 1.232146 1.783448 1.074828 1.361690 0.757434 1.815543 1.461833 1.698199 1.561329 1.882828 1.840382 1.754185 1.444547 1.763009 1.659584 1.398513 1.824471 0.298918 1.346052 0.479673 0.430431 1.623031 1.769252 1.307913 1.236821 1.809671 1.475401 1.801916 1.344184 1.314072 1.235946 1.603132 1.426822 1.215401 1.260944 1.313373 1.492517 1.476918 1.379211 1.198170 1.794073 1.612654 1.666461 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7.382151685062D+02 PT6226.200S 2017-10-14T05:18:07.000+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 30 Br N N N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.026224 -0.150546 -0.084410 -0.139446 0.013059 0.018420 0.094499 -0.201581 0.323614 0.050040 0.063379 -0.649910 -0.382719 -0.281191 -0.208661 -0.633622 -0.625978 -0.211248 0.252523 0.292298 0.232389 0.273307 0.278967 0.253374 0.251481 0.210076 0.244480 0.258436 0.241922 0.190825 0.00000 -10.03475 -9.98644 -9.96217 -9.95867 -9.95822 -9.95379 -9.94225 -9.93997 -9.91883 -9.91814 -9.91488 -9.91475 -0.97768 -0.90886 -0.90308 -0.86810 -0.78921 -0.76386 -0.74076 -0.70563 -0.68543 -0.68086 -0.67720 -0.64780 -0.61413 -0.58819 -0.55021 -0.53582 -0.51495 -0.48975 -0.48483 -0.46522 -0.44694 -0.43523 -0.43277 -0.42506 -0.40816 -0.39741 -0.39520 -0.39361 -0.38396 -0.38103 -0.37053 -0.36056 -0.35684 -0.33508 -0.32400 -0.32224 -0.31671 -0.28049 -0.26735 -0.25967 -0.24945 -0.23309 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.09657 -14.06032 -14.04962 -14.03251 -13.99818 -10.03475 -9.98644 -9.96217 -9.95867 -9.95822 -9.95379 -9.94225 -9.93997 -9.91883 -9.91814 -9.91488 -9.91475 -0.97768 -0.90886 -0.90308 -0.86810 -0.78921 -0.76386 -0.74076 -0.70563 -0.68543 -0.68086 -0.67720 -0.64780 -0.61413 -0.58819 -0.55021 -0.53582 -0.51495 -0.48975 -0.48483 -0.46522 -0.44694 -0.43523 -0.43277 -0.42506 -0.40816 -0.39741 -0.39520 -0.39361 -0.38396 -0.38103 -0.37053 -0.36056 -0.35684 -0.33508 -0.32400 -0.32224 -0.31671 -0.28049 -0.26735 -0.25967 -0.24945 -0.23309 -0.23008 -0.20221 -0.19938 -0.19702 -0.11164 -0.05960 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0.17497 0.37562 0.50340 1.60560 -1.18626 -0.24168 -0.39839 0.46570 0.22363 -1.25612 -0.26760 -0.08321 -0.05580 -0.00953 0.17393 -0.21487 0.36557 0.34657 -0.05855 -0.03032 0.00710 0.02514 -0.04817 0.05107 -0.02151 -0.09556 0.00597 -0.00076 0.00347 -0.00374 0.00050 0.01677 -0.01013 0.04779 0.03990 0.00494 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21397 0.78311 0.97716 1.33888 1.34380 0.21485 0.51775 0.54830 0.01120 0.02726 0.02192 1.15918 0.83098 0.82554 0.72505 0.98697 0.96919 1.12843 0.07582 0.06737 0.39841 1.15979 0.83027 0.88219 0.78121 0.88577 1.09864 0.92359 -0.05878 0.28990 0.30080 1.15915 0.83113 0.81418 0.71659 0.92685 1.10855 1.04104 0.06347 0.28279 0.22372 1.16007 0.82991 0.91588 0.80633 0.84991 1.10799 0.85497 -0.02805 0.26323 0.25796 1.15997 0.83002 0.90259 0.79516 0.92620 0.99624 0.93158 0.07963 0.19645 0.30637 1.17431 0.81397 0.77397 0.26676 0.84028 0.91451 0.82716 -0.11298 0.20240 0.19858 1.17431 0.81379 0.76264 0.40646 0.92514 0.85755 0.82266 -0.02924 0.21812 0.23754 1.17427 0.81385 0.74789 0.43564 0.90027 0.90726 0.82921 -0.11373 -0.19883 0.17976 1.17441 0.81381 0.76351 0.41978 0.89405 0.87278 0.80149 -0.05606 0.08335 0.20583 1.17439 0.81429 0.77984 0.21249 0.85281 0.85545 0.82659 -0.04352 0.10419 0.19536 1.17424 0.81435 0.73664 0.72288 0.97284 0.75322 0.96672 0.19815 0.08639 0.21221 1.17438 0.81404 0.75356 0.55759 0.90897 0.93320 0.76763 0.06747 0.18333 0.22209 1.17433 0.81404 0.75142 0.54180 0.90083 0.93256 0.80027 -0.01363 0.15913 0.21722 1.17437 0.81411 0.75220 0.52514 0.93172 0.89127 0.79552 0.07298 0.04316 0.21125 1.17427 0.81435 0.73318 0.71687 0.92411 0.92824 0.83093 0.18404 0.19186 0.13434 1.17428 0.81435 0.73729 0.69756 0.88476 0.87528 0.91925 0.15720 0.13392 0.20779 1.17456 0.81398 0.75132 0.66886 0.76849 0.92023 0.82283 -0.00955 0.04347 0.24826 0.50930 0.24373 0.50444 0.21649 0.50951 0.23829 0.51232 0.22134 0.50964 0.21545 0.51235 0.23762 0.51414 0.23970 0.51148 0.24805 0.50921 0.24852 0.50784 0.22510 0.50865 0.24890 0.51233 0.27294 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br N N N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.001816 -0.166952 -0.093377 -0.167476 -0.018199 -0.124218 0.101048 -0.188986 0.324423 0.027059 0.228091 -0.637641 -0.382259 -0.277967 -0.211707 -0.632181 -0.601671 -0.202452 0.246962 0.279065 0.252197 0.266336 0.274915 0.250034 0.246159 0.240478 0.242268 0.267061 0.242449 0.214726 0.00000 2.92002814e+00 -8.96479279e-01 -2.44015231e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.4220 -2.2786 -0.6202 7.7886 -97.1602 -115.7091 -116.3335 -13.3084 -5.3731 -0.9950 12.5740 -5.9749 -6.5992 -13.3084 -5.3731 -0.9950 322.5433 13.7961 11.0893 35.7091 11.5344 2.1918 59.1059 7.3291 0.3782 -4.4870 -7998.6969 -1028.3619 -334.3038 -173.0174 -290.4453 -169.0176 -154.3749 -254.0431 -148.2112 -1487.9814 -1466.3398 -233.4834 -2.8235 -100.1151 -28.5912 0 -750.5872205 4.074E-9 2.161E-5 9.3484952,-4.4421565,-4.9063388,-9.8944721,-3.9947921,-0.7397622 C01 [X(C12H12Br1N5)] 2.9200281 -0.8964793 -0.2440152 @ 0.000002937 0.000001188 0.000002620 0.000001022 -0.000036750 -0.000004936 0.000010366 0.000012880 -0.000000139 -0.000010506 -0.000021346 -0.000007128 -0.000024012 0.000012892 0.000005191 0.000037724 -0.000104851 -0.000031237 0.000005943 -0.000014697 -0.000010983 -0.000009076 0.000033611 -0.000005552 0.000003543 -0.000025090 0.000006188 -0.000014860 0.000005604 0.000010064 -0.000003244 0.000132273 0.000037024 -0.000018262 0.000000644 0.000027847 0.000001583 0.000006092 -0.000006421 0.000003375 -0.000002093 0.000001125 0.000002106 0.000002019 -0.000000509 -0.000002692 -0.000026965 -0.000026100 -0.000007554 0.000015819 -0.000011730 -0.000000061 0.000007400 0.000001497 0.000000218 -0.000002732 -0.000002939 0.000001505 0.000001734 -0.000000044 0.000007085 -0.000003322 -0.000006110 -0.000001905 0.000001560 -0.000001119 -0.000003925 0.000003280 0.000003621 0.000001499 0.000002961 -0.000001989 0.000002908 0.000004860 0.000014520 -0.000000543 0.000010305 0.000009912 0.000003365 0.000000994 -0.000006848 0.000001933 -0.000005337 0.000002678 0.000001267 -0.000011196 -0.000000660 0.000008257 -0.000001737 0.000002155 294.06589999999983 AuxInfo=1/0/N:16,17,12,15,13,14,18,9,10,8,7,11,1,3,5,6,4,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30BrNN2NN2N2C3C3C3C3C3CC3C3C3CCC3HHHHHHHHHHHH/rB:;;;;s5;s2s3;s5s7;s8;s3s9;s2s4s6;s2;s9;s10;s13;s4;s4;s1s14s15;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000184278 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H12BrN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.06589999999983 0 1 AuxInfo=1/0/N:16,17,12,15,13,14,18,9,10,8,7,11,1,3,5,6,4,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30BrNN2NN2N2C3C3C3C3C3CC3C3C3CCC3HHHHHHHHHHHH/rB:;;;;s5;s2s3;s5s7;s8;s3s9;s2s4s6;s2;s9;s10;s13;s4;s4;s1s14s15;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4139.inp" -scrdir="/scratch/" chk=000184278-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 000184278 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 79 14 14 14 14 14 12 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 0 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 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| 0.000153 0.000045 0.011502 0.003477 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.022246e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1212.6169076524 205 475 205 63 63 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.06589999999983 AuxInfo=1/0/N:16,17,12,15,13,14,18,9,10,8,7,11,1,3,5,6,4,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30BrNN2NN2N2C3C3C3C3C3CC3C3C3CCC3HHHHHHHHHHHH/rB:;;;;s5;s2s3;s5s7;s8;s3s9;s2s4s6;s2;s9;s10;s13;s4;s4;s1s14s15;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.763740 0.000000 5.454533 2.444267 0.000000 10.018517 2.406873 4.837502 0.000000 7.298223 2.872580 3.636217 3.650771 0.000000 8.495299 2.450315 4.123021 2.355948 1.394356 0.000000 6.396566 1.394016 1.336750 3.650530 2.490738 2.795870 0.000000 6.169353 2.453958 2.377348 4.091591 1.345041 2.329863 1.476152 0.000000 4.754725 3.617690 2.402091 5.513875 2.558958 3.750691 2.305193 1.453629 0.000000 4.221642 3.546691 1.437410 5.811790 3.627229 4.542522 2.175266 2.297192 1.445302 0.000000 8.672105 1.406211 3.657640 1.389794 2.405884 1.370126 2.378232 2.703748 4.125309 4.490999 0.000000 8.339412 1.482631 2.915672 2.944380 4.324933 3.810945 2.467441 3.795895 4.745395 4.287182 2.563079 0.000000 4.248660 4.985512 3.721959 6.712294 3.344061 4.700241 3.707644 2.639302 1.409263 2.481710 5.331481 6.148602 0.000000 2.915620 4.881288 2.538958 7.195724 4.937742 5.933188 3.546200 3.644592 2.481761 1.408394 5.891254 5.433421 2.888126 0.000000 2.920051 6.001399 4.256837 7.936678 4.718994 6.045393 4.634675 3.851709 2.428902 2.828616 6.547780 6.991799 1.413162 2.490575 0.000000 10.630440 3.026052 5.313578 1.481415 4.806927 3.601628 4.322135 5.036254 6.371802 6.448362 2.504461 3.087114 7.636995 7.762717 8.772806 0.000000 11.045610 3.726050 6.095167 1.479449 4.111531 2.731007 4.826414 4.923428 6.375424 6.911126 2.457142 4.345745 7.414065 8.316967 8.735399 2.483956 0.000000 1.967434 5.928845 3.772979 8.113508 5.335498 6.529151 4.540551 4.205534 2.787523 2.402399 6.750321 6.664875 2.444935 1.410690 1.418734 8.798122 9.098726 0.000000 8.543283 2.148805 3.212083 3.420008 4.978788 4.459371 2.982624 4.372749 5.227209 4.625388 3.186448 1.103461 6.631155 5.666251 7.391569 3.087214 4.884580 6.956964 0.000000 7.750150 2.096788 2.571501 3.905280 4.663897 4.417170 2.551623 3.920511 4.603540 3.923319 3.338791 1.101734 5.975873 4.910492 6.660453 4.178532 5.229905 6.189048 1.780545 0.000000 9.329831 2.115623 3.936804 2.582919 4.747858 3.978030 3.329035 4.481641 5.570965 5.254798 2.677671 1.100334 6.946841 6.434707 7.874072 2.725955 3.835677 7.628271 1.807027 1.812469 0.000000 5.100582 5.442723 4.585690 6.847913 3.248620 4.637062 4.308450 2.990252 2.183618 3.479142 5.515893 6.732392 1.094371 3.982496 2.180937 7.872760 7.346810 3.441220 7.269843 6.669628 7.432386 0.000000 3.037340 5.273068 2.829014 7.661385 5.808193 6.672985 4.061318 4.475654 3.477212 2.181194 6.438385 5.546073 3.980572 1.092448 3.483907 8.085195 8.883816 2.196710 5.655877 4.908491 6.571681 5.074941 0.000000 3.002334 7.036753 5.349853 8.881263 5.507401 6.876502 5.687138 4.793272 3.427116 3.921302 7.495959 8.066048 2.182469 3.468353 1.093108 9.757696 9.593488 2.181828 8.475948 7.738306 8.928814 2.521697 4.372404 0.000000 9.955371 2.658615 4.652155 2.142268 4.816121 3.830204 3.844821 4.764676 5.967709 5.853225 2.625327 2.564472 7.280986 7.091077 8.306340 1.099197 3.422772 8.196329 2.249929 3.651268 2.542752 7.644265 7.323034 9.323449 0.000000 11.391937 3.703413 5.975442 2.141200 5.696199 4.464286 5.073807 5.900330 7.224846 7.203830 3.313683 3.373291 8.526662 8.489525 9.636347 1.105166 2.874823 9.591550 3.371283 4.393645 2.707531 8.794162 8.730107 10.642776 1.792729 0.000000 11.215321 3.852604 6.063020 2.128145 5.173058 3.939317 5.025676 5.551953 6.893352 7.093722 3.127410 4.110832 8.073322 8.411243 9.250354 1.108803 2.642928 9.369056 4.005023 5.209855 3.830639 8.213390 8.788389 10.189413 1.781486 1.795636 0.000000 10.800583 3.885661 6.097629 2.122373 3.766169 2.525223 4.813825 4.703206 6.114207 6.772777 2.617568 4.631016 7.052831 8.166245 8.394811 3.418854 1.098867 8.850308 5.358045 5.351283 4.146940 6.907125 8.801856 9.202374 4.249239 3.783258 3.699995 0.000000 11.315694 4.286228 6.556833 2.152164 4.230150 2.896490 5.255948 5.170767 6.602564 7.262158 2.936240 5.077197 7.538965 8.665306 8.894394 2.861054 1.107564 9.358305 5.486574 6.013395 4.708713 7.369502 9.293485 9.697706 3.755915 3.434746 2.586913 1.782357 0.000000 11.970962 4.438542 6.866447 2.104468 5.173950 3.800597 5.662670 5.915189 7.362270 7.795051 3.335481 4.747453 8.446852 9.188909 9.745379 2.644576 1.104822 10.042386 5.231231 5.638598 4.023476 8.413331 9.683388 10.626091 3.708945 2.604336 2.791216 1.803504 1.804901 0.000000 C12H12BrN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.06589999999983 AuxInfo=1/0/N:16,17,12,15,13,14,18,9,10,8,7,11,1,3,5,6,4,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30BrNN2NN2N2C3C3C3C3C3CC3C3C3CCC3HHHHHHHHHHHH/rB:;;;;s5;s2s3;s5s7;s8;s3s9;s2s4s6;s2;s9;s10;s13;s4;s4;s1s14s15;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2633922 0.1167941 0.1080693 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= 8646 NPrTT= 44059 LenC2= 7789 LenP2D= 25737. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 5.41D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 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= 30 MxSgA2= 30. 1 Closed 1 1 1 -750.328303049477 -750.109315968992 0.218987080486 -750.463776173593 -0.354460204601 -750.554015373149 -0.090239199556 -750.569127937358 -0.015112564208 -750.585606956365 -0.016479019008 -750.587154023690 -0.001547067325 -750.587257152062 -0.000103128372 -750.587274204800 -0.000017052738 -750.587274947252 -0.000000742453 -750.587275191338 -0.000000244086 -750.587275202882 -0.000000011544 -750.587275207135 -0.000000004253 -750.587275207332 -0.000000000197 -750.587275207355 -0.000000000023 -750.587275207372 -0.000000000017 -750.587275207 16 7.382148680622e+02 -4.165438565649e+03 1.464019514727e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=227450456. IVT= 147481 IEndB= 147481 NGot= 402653184 MDV= 179573534 LenX= 179573534 LenY= 179531068 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652675 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=227312147. 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 92 vectors produced by pass 0 Test12= 9.62D-15 1.08D-09 XBig12= 1.50D+03 2.75D+01. AX will form 92 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.62D-15 1.08D-09 XBig12= 3.89D+02 3.28D+00. 90 vectors produced by pass 2 Test12= 9.62D-15 1.08D-09 XBig12= 2.12D+00 3.22D-01. 90 vectors produced by pass 3 Test12= 9.62D-15 1.08D-09 XBig12= 2.11D-03 5.81D-03. 72 vectors produced by pass 4 Test12= 9.62D-15 1.08D-09 XBig12= 4.41D-07 9.17D-05. 12 vectors produced by pass 5 Test12= 9.62D-15 1.08D-09 XBig12= 4.99D-11 1.18D-06. 2 vectors produced by pass 6 Test12= 9.62D-15 1.08D-09 XBig12= 5.19D-15 7.68D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 448 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.486 -2.055 164.226 -1.737 1.063 82.429 787.943 -49.276 371.469 0.900 3.134 129.803 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1926.100S 2017-10-14T05:26:21.000+02:00 -14.09658 -14.06033 -14.04963 -14.03252 -13.99817 -10.03476 -9.98644 -9.96218 -9.95867 -9.95822 -9.95379 -9.94225 -9.93998 -9.91884 -9.91814 -9.91489 -9.91476 -0.97768 -0.90886 -0.90308 -0.86811 -0.78921 -0.76386 -0.74076 -0.70563 -0.68543 -0.68086 -0.67720 -0.64780 -0.61413 -0.58819 -0.55021 -0.53582 -0.51495 -0.48976 -0.48484 -0.46523 -0.44694 -0.43523 -0.43277 -0.42506 -0.40817 -0.39741 -0.39520 -0.39361 -0.38396 -0.38103 -0.37053 -0.36057 -0.35684 -0.33508 -0.32401 -0.32224 -0.31671 -0.28049 -0.26735 -0.25967 -0.24945 -0.23309 -0.23008 -0.20221 -0.19938 -0.19702 -0.11165 -0.05960 -0.04211 -0.03373 -0.01480 0.04190 0.04575 0.04988 0.05389 0.05932 0.06260 0.07243 0.07576 0.09229 0.09856 0.10923 0.11153 0.11647 0.12230 0.13529 0.13980 0.14380 0.14873 0.15256 0.16516 0.17404 0.17680 0.18393 0.19276 0.19833 0.20400 0.21080 0.22908 0.23707 0.24902 0.25137 0.25484 0.26838 0.27010 0.28216 0.28743 0.29177 0.30209 0.30768 0.31064 0.31535 0.32718 0.33023 0.33700 0.33869 0.34723 0.35293 0.36388 0.37147 0.37708 0.38134 0.39289 0.40120 0.40430 0.40849 0.41403 0.42566 0.42833 0.43367 0.44919 0.45541 0.46142 0.47316 0.47868 0.48507 0.50075 0.51107 0.53621 0.54152 0.56412 0.57581 0.58524 0.59786 0.60425 0.61382 0.62987 0.64114 0.67144 0.68801 0.70050 0.70928 0.72349 0.73658 0.74941 0.76556 0.78343 0.79169 0.82626 0.85916 0.86586 0.88667 0.92698 0.92943 0.95331 0.96471 0.98634 0.99897 1.00398 1.02457 1.03049 1.05502 1.07779 1.08996 1.09839 1.10484 1.12574 1.13946 1.17018 1.17564 1.18885 1.23428 1.28717 1.31227 1.35037 1.41968 1.44799 1.46959 1.51364 1.54970 7.56089 22.28776 22.42422 22.49747 22.51435 22.52808 22.53619 22.55511 22.57995 22.61408 22.69804 22.71742 22.78843 31.44262 31.49740 31.51021 31.55954 31.56785 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br N N N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.001799 -0.166715 -0.093371 -0.167639 -0.018171 -0.124214 0.100894 -0.189029 0.324344 0.027024 0.228107 -0.637641 -0.382265 -0.277871 -0.211723 -0.632090 -0.601782 -0.202369 0.246970 0.279065 0.252194 0.266340 0.274919 0.250034 0.246125 0.240462 0.242267 0.267083 0.242489 0.214763 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br N N N N N C C C C C C C C C C C C 0.001799 -0.166715 -0.093371 -0.167639 -0.018171 -0.124214 0.100894 -0.189029 0.324344 0.027024 0.228107 0.140588 -0.115925 -0.002952 0.038312 0.096763 0.122554 -0.202369 0.00000 -2.85488497e+00 -1.10972910e+00 9.00880070e-02 4.03485855e+02 -2.05464382e+00 1.64226201e+02 -1.73690492e+00 1.06347738e+00 8.24291440e+01 0.0005 0.0006 0.0008 1.6399 4.5988 9.0181 36.8094 66.7850 84.8350 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.7940 66.7812 84.8274 94.1641 104.0777 120.5394 160.7558 189.8952 191.0785 203.5247 214.2833 234.6903 278.5284 288.3656 323.7580 334.4840 340.1377 400.5383 418.4286 443.4784 462.9322 473.0944 535.3990 575.2261 597.6513 608.6533 626.4511 678.0922 696.2043 713.2273 741.0212 770.5807 825.0855 831.2493 883.1154 892.9318 910.3671 958.7185 980.0965 1018.0768 1039.0174 1054.8992 1092.2124 1105.9708 1116.2095 1119.0790 1139.8991 1148.6014 1171.4827 1192.8175 1211.6455 1225.3731 1274.3698 1294.8104 1364.3110 1377.4350 1409.8351 1423.6243 1429.0482 1432.9938 1441.0351 1453.1631 1455.0936 1467.5575 1476.7720 1482.2676 1487.9518 1496.9367 1533.4273 1541.3530 1576.6066 1620.4450 2965.1855 2975.9646 3005.4534 3044.9332 3061.1839 3097.2402 3127.3570 3132.5229 3134.4791 3153.5444 3176.7378 3179.5398 5.9030 2.1907 5.7133 3.0736 2.6925 2.5141 1.2557 5.4913 4.6094 1.9434 1.5999 3.0149 3.8025 3.3628 6.3144 3.7589 3.5043 4.3832 3.9634 6.2608 4.0377 5.2239 7.8572 7.0184 4.6500 6.4841 7.3487 9.4184 6.6743 7.9353 6.5680 3.7073 1.7724 5.2275 1.4814 5.6242 5.6994 1.3580 3.6613 3.8538 2.0681 1.4702 1.2725 2.6031 1.4596 1.7686 1.5017 2.6139 2.9265 3.3407 3.0194 2.5250 2.4821 3.6961 4.0399 3.3565 1.8557 1.7791 1.5187 1.4671 2.6319 1.1563 1.0680 1.1410 1.1475 1.3054 2.1322 1.3114 2.6268 4.1579 8.1163 8.4989 1.0407 1.0388 1.0333 1.0975 1.0989 1.1006 1.0973 1.1029 1.0987 1.0894 1.0957 1.0941 0.0047 0.0058 0.0242 0.0161 0.0172 0.0215 0.0191 0.1167 0.0992 0.0474 0.0433 0.0978 0.1738 0.1648 0.3900 0.2478 0.2389 0.4143 0.4089 0.7255 0.5098 0.6889 1.3270 1.3683 0.9786 1.4153 1.6992 2.5516 1.9060 2.3783 2.1249 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