Gaussian 09 GINC-KIMIK2027 CBGUSER 000213498 EM64L-G09RevD.01 17-Nov-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 362.1150999999998 0 1 AuxInfo=1/0/N:19,16,11,13,20,14,21,17,10,15,12,18,1,9,7,8,4,5,6,3,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1,19.1/rA:29BrSOO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;s7;s3;s10;s3s8;s11s12;s10;s2;s15;s1s14;s4s7s15;s16;s2s19;s9s17;s11;s13;s14;s16;s19;s20;s7;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8632.inp" -scrdir="/scratch/" chk=000213498.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213498 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 79 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 5 6 7 7 7 8 9 10 10 11 11 12 13 14 14 15 15 16 16 17 19 19 20 21 17 15 20 10 12 18 8 8 9 18 28 12 21 11 14 13 22 13 23 17 24 16 18 19 25 21 20 26 27 29 1.9071 1.7274 1.7248 1.397 1.4069 1.2027 1.2228 1.2151 1.3522 1.4476 1.0282 1.4514 1.3136 1.3903 1.4411 1.4248 1.074 1.3817 1.0788 1.3406 1.1019 1.3716 1.4693 1.4367 1.0823 1.4648 1.3684 1.0825 1.0791 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 10 9 9 18 5 5 6 7 3 3 11 10 10 13 3 3 8 11 11 12 10 10 17 2 2 16 15 15 19 1 1 14 4 4 7 16 16 20 2 2 19 9 9 17 2 3 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 20 12 18 28 28 6 12 12 21 11 14 14 13 22 22 8 13 13 12 23 23 17 24 24 16 18 18 19 25 25 14 21 21 7 15 15 20 26 26 19 27 27 17 29 29 92.9666 104.7143 118.1852 122.4291 119.3621 125.7244 115.9469 118.3287 120.6752 110.5621 118.1526 131.2852 107.219 127.0779 125.7031 115.1638 111.3761 133.4601 106.1285 126.9675 126.904 127.4884 113.1488 119.3627 110.6361 117.8947 131.3894 112.6512 125.2489 122.0901 126.4414 107.6051 125.9535 123.0867 125.2064 111.6905 113.1767 122.0148 124.8081 110.5558 121.7345 127.7085 109.7751 130.0196 120.2053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 15 15 12 12 10 10 18 28 9 9 28 28 5 5 6 6 7 7 3 3 14 14 3 3 11 11 10 10 22 22 3 3 8 8 10 10 24 24 2 2 18 18 2 2 16 16 15 15 25 25 1 1 14 14 16 16 26 26 2 2 2 2 3 3 3 3 7 7 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 15 15 20 20 10 10 12 12 9 9 18 18 18 18 12 12 12 12 21 21 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 16 18 19 27 11 14 8 13 21 21 4 15 4 15 3 13 3 13 17 29 13 22 13 22 17 24 17 24 12 23 12 23 11 23 11 23 1 21 1 21 19 25 19 25 4 7 4 7 20 26 20 26 9 29 9 29 2 27 2 27 -1.0978 -178.2182 0.9753 -179.3936 -0.0041 179.9607 -179.9879 0.0111 -178.35 -0.1302 4.9107 -176.4918 -173.3652 5.2323 -179.97 0.0313 0.0429 -179.9558 -179.5539 0.4958 -0.0039 -179.9807 -179.9626 0.0606 0.6693 -179.3839 -179.3746 0.5722 0.0104 -179.9858 179.9877 -0.0085 -0.0135 179.9827 179.9852 -0.0186 0.0275 179.9856 -179.9164 0.0417 0.9361 -177.9455 177.5432 -1.3384 36.2296 -142.3323 -140.1776 41.2605 -0.2138 179.9949 178.7082 -1.0831 0.2084 -179.8357 -179.7563 0.1997 -0.6127 179.7839 179.1718 -0.4316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10585 NPrTT= 54077 LenC2= 7922 LenP2D= 25131. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 1.46D-03 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00960 0.01012 0.01228 0.01343 0.01538 0.01648 0.01698 0.01793 0.01853 0.01866 0.01903 0.01935 0.01962 0.02044 0.02073 0.02103 0.02128 0.02226 0.02241 0.02663 0.02857 0.03415 0.04379 0.04775 0.09820 0.14995 0.15663 0.15803 0.15966 0.15997 0.16000 0.16046 0.16142 0.18188 0.20544 0.21272 0.22105 0.22550 0.22786 0.22846 0.23477 0.24190 0.24346 0.24781 0.24973 0.25008 0.25038 0.25482 0.26331 0.27425 0.30918 0.32045 0.32477 0.33546 0.34205 0.35078 0.35682 0.35711 0.36003 0.36121 0.36409 0.37234 0.37886 0.39193 0.39297 0.41259 0.41811 0.43050 0.43767 0.46011 0.47107 0.47565 0.48312 0.53472 0.54878 0.59347 0.65321 0.78063 0.95916 1.02273 RFO step: Lambda=-3.17190692D-07. 1 2 3 0.00173109 0.00000205 0.00000000 0.00000219 0.00000207 0.00000207 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 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 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 3.65549 3.41137 3.37151 2.66993 2.64206 2.37592 2.46052 2.44281 2.58583 2.69078 1.95007 2.70769 2.49544 2.66879 2.70475 2.69383 2.05655 2.63481 2.05320 2.61800 2.07800 2.64035 2.79676 2.71479 2.06803 2.74922 2.62599 2.06388 2.05754 2.09711 1.57023 1.84821 2.09583 2.11421 2.07237 2.18559 2.01980 2.07780 2.05080 1.90011 2.12435 2.25873 1.88234 2.18761 2.21324 2.05996 1.94357 2.27966 1.85055 2.24203 2.19060 2.30592 1.96120 2.01607 1.93791 2.04350 2.30147 1.98364 2.16545 2.13344 2.14901 2.04727 2.08691 2.14706 2.15571 1.98033 1.97004 2.16026 2.15285 1.96288 2.07783 2.24246 2.13565 2.13902 2.00851 -0.00988 -3.12804 0.00885 -3.13860 0.00049 -3.14110 3.14089 -0.00045 -3.10539 -0.00672 0.10000 -3.05460 -2.99969 0.12889 -3.14111 0.00017 0.00092 -3.14098 -3.13606 0.00773 -0.00035 3.14106 3.14123 -0.00054 -0.00489 3.13685 3.13671 -0.00473 0.00008 -3.14123 -3.14134 0.00054 0.00024 3.14155 -3.14106 0.00026 -0.00159 3.14052 3.13984 -0.00123 0.00874 -3.09488 3.12232 0.01870 0.21031 -2.91820 -2.90192 0.25276 -0.00210 -3.13607 3.10230 -0.03167 0.00004 3.13959 3.14115 -0.00249 -0.00568 -3.14073 3.12833 -0.00672 0.00002 0.00001 0.00003 0.00007 -0.00002 0.00002 0.00008 0.00004 0.00002 -0.00010 -0.00001 -0.00006 -0.00003 0.00000 -0.00002 0.00005 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00003 0.00008 0.00003 0.00002 -0.00010 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00007 -0.00005 0.00009 -0.00004 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00005 0.00007 -0.00002 0.00002 -0.00007 0.00006 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00001 -0.00007 0.00004 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00003 0.00003 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 0.00000 0.00001 -0.00004 -0.00001 -0.00002 0.00003 0.00002 -0.00005 -0.00002 0.00000 0.00002 -0.00003 0.00003 -0.00002 0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00009 -0.00008 -0.00007 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 0.00002 -0.00006 0.00001 -0.00010 0.00004 -0.00003 0.00004 -0.00002 -0.00008 -0.00007 -0.00004 0.00003 -0.00001 -0.00015 -0.00004 -0.00004 -0.00004 -0.00006 -0.00014 -0.00004 -0.00004 -0.00002 0.00009 0.00000 0.00006 -0.00003 -0.00002 -0.00009 0.00008 0.00000 0.00014 -0.00004 0.00005 -0.00001 0.00005 -0.00001 -0.00004 -0.00005 0.00004 0.00001 -0.00004 0.00001 0.00003 0.00005 -0.00005 0.00000 -0.00009 0.00011 -0.00005 0.00003 -0.00006 0.00006 0.00002 -0.00004 0.00002 0.00003 0.00003 -0.00006 0.00008 -0.00002 -0.00006 -0.00012 0.00006 0.00006 -0.00011 0.00015 -0.00004 -0.00054 0.00000 0.00004 0.00022 -0.00019 -0.00012 0.00012 0.00017 -0.00020 0.00008 0.00030 0.00027 0.00004 0.00000 -0.00015 -0.00020 0.00018 0.00013 0.00076 0.00006 0.00015 0.00005 0.00008 -0.00002 -0.00004 -0.00006 0.00005 0.00003 -0.00005 -0.00009 0.00005 0.00001 -0.00007 -0.00003 -0.00003 0.00001 -0.00004 -0.00005 -0.00002 -0.00003 0.00091 0.00032 0.00030 -0.00028 0.00057 0.00061 0.00122 0.00126 -0.00090 -0.00048 -0.00033 0.00009 -0.00036 0.00029 -0.00035 0.00030 0.00047 0.00026 0.00005 -0.00016 0.00010 0.00015 0.00012 0.00019 -0.00009 0.00007 0.00013 0.00009 -0.00001 -0.00036 -0.00002 -0.00015 -0.00010 0.00001 -0.00016 0.00014 0.00006 0.00004 0.00003 -0.00003 0.00007 0.00009 0.00023 0.00006 0.00006 -0.00022 0.00005 0.00005 0.00003 -0.00001 -0.00013 0.00012 0.00016 -0.00022 0.00006 -0.00001 -0.00004 0.00005 -0.00048 -0.00011 0.00030 -0.00018 0.00002 0.00004 -0.00006 0.00011 -0.00005 -0.00006 0.00003 -0.00016 0.00013 -0.00013 -0.00001 0.00014 0.00005 -0.00014 0.00007 0.00005 0.00017 -0.00017 -0.00046 0.00051 -0.00004 0.00009 -0.00033 0.00024 -0.00015 0.00002 0.00013 0.00019 -0.00022 0.00003 -0.00016 0.00010 0.00006 -0.00022 0.00075 -0.00015 0.00021 -0.00058 -0.00031 0.00034 0.00045 0.00001 0.00022 -0.00074 -0.00051 -0.00094 -0.00071 0.00051 0.00037 -0.00030 -0.00043 0.00035 -0.00138 0.00050 0.00045 0.00021 0.00016 0.00061 0.00044 0.00094 0.00076 -0.00022 -0.00011 -0.00017 -0.00006 -0.00014 -0.00025 -0.00002 -0.00012 0.00033 0.00028 0.00051 0.00046 0.00053 -0.00065 -0.00063 -0.00180 -0.00189 -0.00212 -0.00068 -0.00091 -0.00066 -0.00023 0.00050 0.00093 -0.00030 0.00132 -0.00025 0.00136 0.00048 0.00007 0.00005 -0.00035 0.00000 0.00007 0.00004 0.00018 -0.00012 0.00005 0.00011 0.00006 0.00001 -0.00042 -0.00001 -0.00025 -0.00006 -0.00001 -0.00012 0.00011 -0.00001 -0.00003 -0.00001 0.00000 0.00006 -0.00006 0.00020 0.00003 0.00002 -0.00028 -0.00009 0.00000 -0.00001 -0.00002 -0.00004 0.00012 0.00022 -0.00025 0.00004 -0.00010 0.00004 0.00006 -0.00033 -0.00016 0.00035 -0.00020 0.00007 0.00002 -0.00009 0.00006 -0.00001 -0.00005 -0.00002 -0.00015 0.00017 -0.00009 -0.00006 0.00015 -0.00004 -0.00003 0.00002 0.00007 0.00010 -0.00011 -0.00045 0.00047 -0.00002 0.00012 -0.00030 0.00018 -0.00007 -0.00001 0.00007 0.00007 -0.00016 0.00009 -0.00027 0.00025 0.00003 -0.00075 0.00073 -0.00012 0.00044 -0.00077 -0.00043 0.00046 0.00061 -0.00019 0.00030 -0.00044 -0.00024 -0.00090 -0.00070 0.00036 0.00017 -0.00012 -0.00030 0.00111 -0.00132 0.00065 0.00050 0.00028 0.00013 0.00057 0.00038 0.00099 0.00079 -0.00027 -0.00020 -0.00012 -0.00005 -0.00022 -0.00028 -0.00004 -0.00011 0.00029 0.00023 0.00049 0.00043 0.00144 -0.00032 -0.00033 -0.00210 -0.00131 -0.00152 0.00055 0.00034 -0.00157 -0.00071 0.00017 0.00102 -0.00066 0.00161 -0.00060 0.00167 0.00095 0.00033 0.00010 -0.00052 3.65549 3.41144 3.37155 2.67011 2.64194 2.37597 2.46063 2.44287 2.58584 2.69036 1.95006 2.70744 2.49538 2.66878 2.70463 2.69395 2.05654 2.63478 2.05319 2.61800 2.07806 2.64028 2.79695 2.71481 2.06805 2.74894 2.62591 2.06389 2.05753 2.09708 1.57019 1.84833 2.09605 2.11396 2.07241 2.18549 2.01984 2.07786 2.05047 1.89995 2.12470 2.25853 1.88241 2.18763 2.21315 2.06002 1.94355 2.27961 1.85054 2.24188 2.19076 2.30583 1.96114 2.01621 1.93788 2.04347 2.30149 1.98372 2.16555 2.13333 2.14857 2.04773 2.08688 2.14718 2.15541 1.98052 1.96997 2.16025 2.15293 1.96295 2.07767 2.24255 2.13538 2.13927 2.00854 -0.01063 -3.12731 0.00873 -3.13817 -0.00028 -3.14153 3.14135 0.00016 -3.10558 -0.00642 0.09957 -3.05484 -3.00059 0.12819 -3.14075 0.00034 0.00081 -3.14128 -3.13495 0.00641 0.00030 3.14157 3.14151 -0.00041 -0.00432 3.13722 3.13770 -0.00394 -0.00019 -3.14143 -3.14145 0.00049 0.00002 3.14127 -3.14111 0.00015 -0.00131 3.14074 3.14034 -0.00080 0.01018 -3.09520 3.12199 0.01660 0.20900 -2.91972 -2.90137 0.25310 -0.00367 -3.13679 3.10247 -0.03065 -0.00061 3.14120 3.14055 -0.00082 -0.00473 -3.14040 3.12843 -0.00724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000031 0.007590 0.001731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.870941e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 5 6 7 7 7 8 9 10 10 11 11 12 13 14 14 15 15 16 16 17 19 19 20 21 17 15 20 10 12 18 8 8 9 18 28 12 21 11 14 13 22 13 23 17 24 16 18 19 25 21 20 26 27 29 1.9344 1.8052 1.7841 1.4129 1.3981 1.2573 1.302 1.2927 1.3684 1.4239 1.0319 1.4328 1.3205 1.4123 1.4313 1.4255 1.0883 1.3943 1.0865 1.3854 1.0996 1.3972 1.48 1.4366 1.0944 1.4548 1.3896 1.0922 1.0888 1.1097 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 15 10 9 9 18 5 5 6 7 3 3 11 10 10 13 3 3 8 11 11 12 10 10 17 2 2 16 15 15 19 1 1 14 4 4 7 16 16 20 2 2 19 9 9 17 2 3 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 20 12 18 28 28 6 12 12 21 11 14 14 13 22 22 8 13 13 12 23 23 17 24 24 16 18 18 19 25 25 14 21 21 7 15 15 20 26 26 19 27 27 17 29 29 89.9675 105.8946 120.0821 121.1352 118.7381 125.225 115.7258 119.0492 117.5023 108.8682 121.7161 129.4157 107.8501 125.3406 126.8093 118.027 111.3581 130.6149 106.0289 128.459 125.512 132.1192 112.3686 115.5121 111.0343 117.0838 131.8644 113.6544 124.0712 122.2373 123.1294 117.2997 119.5709 123.0176 123.5131 113.4648 112.8752 123.7739 123.3493 112.4648 119.0508 128.4834 122.3637 122.557 115.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 20 20 15 15 12 12 10 10 18 28 9 9 28 28 5 5 6 6 7 7 3 3 14 14 3 3 11 11 10 10 22 22 3 3 8 8 10 10 24 24 2 2 18 18 2 2 16 16 15 15 25 25 1 1 14 14 16 16 26 2 2 2 2 3 3 3 3 7 7 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 15 15 20 20 10 10 12 12 9 9 18 18 18 18 12 12 12 12 21 21 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 16 18 19 27 11 14 8 13 21 21 4 15 4 15 3 13 3 13 17 29 13 22 13 22 17 24 17 24 12 23 12 23 11 23 11 23 1 21 1 21 19 25 19 25 4 7 4 7 20 26 20 26 9 29 9 29 2 27 2 -0.5659 -179.2233 0.5069 -179.8287 0.0278 -179.9716 179.9598 -0.0258 -177.9258 -0.3851 5.7297 -175.0157 -171.8696 7.3849 -179.9724 0.0099 0.053 -179.9647 -179.6831 0.4429 -0.0203 179.9696 179.9791 -0.031 -0.2804 179.7281 179.7203 -0.2711 0.0043 -179.9794 -179.9853 0.031 0.0135 179.9978 -179.9697 0.0147 -0.0914 179.9384 179.8999 -0.0704 0.5007 -177.3236 178.8955 1.0712 12.0497 -167.2007 -166.2675 14.4821 -0.1204 -179.6837 177.7489 -1.8144 0.0025 179.8853 179.9745 -0.1427 -0.3255 -179.9507 179.2399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 362.1150999999998 AuxInfo=1/0/N:19,16,11,13,20,14,21,17,10,15,12,18,1,9,7,8,4,5,6,3,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1,19.1/rA:29BrSOO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;s7;s3;s10;s3s8;s11s12;s10;s2;s15;s1s14;s4s7s15;s16;s2s19;s9s17;s11;s13;s14;s16;s19;s20;s7;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.967631 0.000000 2.911131 9.782190 0.000000 4.007807 3.114859 6.905841 0.000000 5.962280 12.875532 3.508620 9.861002 0.000000 4.194159 10.947943 2.634066 7.891179 2.169500 0.000000 3.827749 3.911725 6.314216 2.333053 9.683982 8.019311 0.000000 4.740287 11.657592 2.412907 8.644120 1.222761 1.215117 8.476683 0.000000 2.553184 5.059398 4.963001 2.750672 8.338351 6.717306 1.352239 7.134719 0.000000 3.373141 9.767114 1.396970 7.111202 4.490091 4.000283 6.058411 3.572085 4.762648 0.000000 4.747071 11.098265 2.291035 8.493524 4.269024 4.474821 7.344763 3.684030 6.084092 1.390323 0.000000 4.251821 11.164789 1.406858 8.258047 2.270366 2.292746 7.720260 1.451360 6.369402 2.220172 2.243399 0.000000 5.183711 11.915470 2.303348 9.137019 2.938362 3.628504 8.287082 2.602757 6.966409 2.266222 1.424772 1.381711 0.000000 2.910571 8.580394 2.434719 6.121886 5.842031 5.015960 4.778579 4.825937 3.557889 1.441063 2.579452 3.584581 3.688599 0.000000 5.825182 1.727439 8.555160 2.375529 11.786890 9.949933 2.413851 10.565110 3.666947 8.428852 9.739331 9.957697 10.626745 7.183988 0.000000 6.690525 2.556439 9.272770 3.605598 12.595728 10.844979 3.043401 11.382991 4.356408 8.999593 10.248248 10.674844 11.234424 7.679814 1.371594 0.000000 1.907083 7.307119 2.920935 4.782297 6.422080 5.157694 3.564266 5.280793 2.274441 2.495064 3.810729 4.287377 4.728707 1.340593 5.937093 6.528358 0.000000 4.373794 2.741868 7.151256 1.202745 10.335114 8.484713 1.447610 9.112667 2.402765 7.122598 8.467009 8.546795 9.276087 5.959443 1.469309 2.589413 4.659201 0.000000 8.046815 2.550434 10.672905 4.657913 13.982002 12.195234 4.396245 12.765220 5.731225 10.402535 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AuxInfo=1/0/N:19,16,11,13,20,14,21,17,10,15,12,18,1,9,7,8,4,5,6,3,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1,19.1/rA:29BrSOO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;s7;s3;s10;s3s8;s11s12;s10;s2;s15;s1s14;s4s7s15;s16;s2s19;s9s17;s11;s13;s14;s16;s19;s20;s7;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.965363 0.000000 3.113406 10.671646 0.000000 5.027432 3.059922 7.927953 0.000000 6.353380 14.197122 3.583749 11.356962 0.000000 4.572297 12.534807 2.719472 9.571437 2.303904 0.000000 4.470604 4.076027 6.761358 2.357804 10.338650 8.913455 0.000000 5.057409 12.933223 2.427018 10.069654 1.302049 1.292680 9.119903 0.000000 3.108059 5.220303 5.473698 2.800109 9.032973 7.552308 1.368364 7.796109 0.000000 3.448024 10.183478 1.412865 7.675117 4.554619 4.103322 6.144369 3.595411 4.992239 0.000000 4.853602 11.363720 2.298092 8.983173 4.261111 4.553087 7.296659 3.666405 6.241975 1.412262 0.000000 4.468187 12.057460 1.398116 9.325728 2.316893 2.350063 8.117111 1.432847 6.850722 2.243410 2.252496 0.000000 5.360900 12.476128 2.306219 9.928055 2.907916 3.687729 8.436156 2.568672 7.280024 2.293640 1.425516 1.394281 0.000000 2.930952 8.810786 2.484148 6.427195 5.929057 5.159058 4.751148 4.877891 3.671535 1.431292 2.570987 3.613627 3.697469 0.000000 6.676549 1.805221 9.169348 2.413679 12.736566 11.216897 2.428179 11.500924 3.705790 8.569239 9.696470 10.534768 10.859337 7.168358 0.000000 7.446694 2.649838 9.638048 3.735216 13.217744 11.877952 3.005630 12.030439 4.361535 8.863880 9.856810 10.953380 11.113855 7.436590 1.397210 0.000000 1.934400 7.646994 3.108088 5.107275 6.691697 5.464740 3.664071 5.503361 2.432500 2.574420 3.885574 4.453156 4.852392 1.385384 6.084873 6.538501 0.000000 5.247217 2.807484 7.874235 1.257282 11.410730 9.809017 1.423898 10.154477 2.419329 7.402213 8.617481 9.259140 9.693493 6.050487 1.479980 2.627275 4.851233 0.000000 8.845196 2.647424 11.072738 4.757407 14.653025 13.303305 4.409763 13.465706 5.769917 10.285261 11.251528 12.386029 12.526277 8.856232 2.372069 1.436603 7.971676 3.823071 0.000000 9.206822 1.784124 11.683762 4.593882 15.258647 13.753566 4.923078 14.030524 6.235763 11.020928 12.082143 13.038133 13.298753 9.601728 2.537373 2.355188 8.585305 3.970069 1.389617 0.000000 2.905146 6.358436 4.549768 4.114576 8.131995 6.903385 2.298927 6.955501 1.320529 3.846886 5.012549 5.869433 6.137601 2.454608 4.722787 5.101267 1.454826 3.608420 6.531773 7.186735 0.000000 5.615786 11.492342 3.345531 9.323998 5.160756 5.632611 7.440271 4.696936 6.533426 2.226403 1.088279 3.309744 2.252875 2.958593 9.774189 9.785953 4.343638 8.820191 11.138277 12.061253 5.236292 0.000000 6.432842 13.528488 3.347383 11.008634 2.807277 4.224950 9.477371 2.965123 8.344902 3.352666 2.266981 2.210079 1.086508 4.727056 11.894971 12.104095 5.923186 10.753377 13.506237 14.313409 7.179032 2.753396 0.000000 3.915180 8.788318 3.412342 6.704281 6.642418 6.129147 4.739164 5.705244 3.910485 2.110857 2.747482 4.345340 4.096970 1.099629 7.071790 7.141300 2.107308 6.129531 8.521536 9.388869 2.591366 2.705007 5.014244 0.000000 7.186960 3.711925 9.103563 4.226118 12.659675 11.464829 2.860548 11.515388 4.131227 8.224030 9.125390 10.370045 10.425106 6.804338 2.205224 1.094354 6.052900 3.004423 2.222318 3.379483 4.617437 8.977234 11.381525 6.398348 0.000000 9.658966 3.700953 11.714007 5.803568 15.278427 14.037904 5.216711 14.125347 6.568742 10.836483 11.711012 12.988404 13.029829 9.413514 3.401239 2.236315 8.641067 4.806679 1.092159 2.189181 7.194077 11.505993 13.973179 8.972324 2.627732 0.000000 10.241383 2.501028 12.758579 5.504456 16.330523 14.799167 5.999460 15.097309 7.301260 12.104978 13.165384 14.116439 14.383290 10.686082 3.598013 3.410053 9.663289 4.994590 2.235977 1.088803 8.269038 13.135894 15.397789 10.468193 4.389606 2.668253 0.000000 5.139447 4.321552 7.072547 3.256615 10.650774 9.407330 1.031934 9.483137 2.097033 6.267765 7.281797 8.371796 8.523602 4.837775 2.553877 2.630011 3.982628 2.122578 4.039554 4.804125 2.528202 7.272946 9.522405 4.587660 2.191121 4.689986 5.885300 0.000000 3.915378 6.555983 5.017210 4.750282 8.535712 7.560496 2.564776 7.442419 2.133669 4.038434 4.970317 6.224478 6.246771 2.616541 4.820603 4.900323 2.171797 3.986298 6.295211 7.125714 1.109740 4.958279 7.222714 2.265316 4.232320 6.818108 8.206023 2.322704 0.000000 0.8692218 0.0658014 0.0612975 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= 216 216 216 216 216 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 10585 NPrTT= 54077 LenC2= 7731 LenP2D= 24550. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 1.55D-03 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 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= 215 216 216 216 216 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1336.67083046174 -1336.72558599427 -0.054755532531 -1332.33693060374 4.388655390530 -1336.77852864888 -4.441598045142 -1337.01199753505 -0.233468886169 -1337.05152086283 -0.039523327780 -1337.17047855086 -0.118957688036 -1337.20548642083 -0.035007869967 -1337.20514435477 0.000342066057 -1337.20502200924 0.000122345537 -1337.21070911711 -0.005687107878 -1337.21071912552 -0.000010008407 -1337.21072091947 -0.000001793950 -1337.21072153354 -0.000000614066 -1337.21072162712 -0.000000093581 -1337.21072169348 -0.000000066365 -1337.21072171516 -0.000000021676 -1337.21072172564 -0.000000010486 -1337.21072172600 -0.000000000355 -1337.21072172607 -0.000000000074 -1337.21072172612 -0.000000000049 -1337.21072173 21 1.324796479739e+03 -6.199035997669e+03 2.005642665639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=391249428. IVT= 187103 IEndB= 187103 NGot= 939524096 MDV= 554846679 LenX= 554846679 LenY= 554791013 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.33609035e+00 4.11803992e+00 -5.06299953e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.030764047 -0.028663387 0.004929501 0.002937823 -0.048373869 -0.028634655 -0.016840948 0.000203158 -0.000264120 -0.027953539 -0.070742849 0.002630654 -0.100553789 -0.003292069 -0.000743304 0.067205130 -0.075237576 0.015698712 0.012154347 -0.003810471 0.002439715 0.026359545 0.071892235 -0.013741623 0.032764022 0.019744808 -0.002519372 0.022403784 0.004415072 -0.000482707 -0.007151567 -0.001515696 0.000293365 0.009268703 -0.004642167 0.001033108 -0.003940510 0.000342191 -0.000127757 -0.034060350 0.021754622 -0.004412843 -0.015282144 0.004971859 0.004000436 0.011214019 0.017401927 0.005816175 0.033738625 -0.008876997 0.001933269 0.012613640 0.074731997 -0.004091945 -0.005664434 0.019564886 0.012926608 0.016076610 0.004147952 0.001301499 -0.017891128 -0.013820980 0.002212215 0.001094100 0.009843139 -0.001923282 -0.006070452 -0.000625814 0.000035492 0.002636171 -0.002461293 0.000380438 -0.004822335 0.004076182 0.004139150 0.005709413 0.003326269 0.001920268 0.004498460 -0.003358130 -0.002708692 0.004582267 0.001647324 -0.000881335 0.005738581 0.007357677 -0.001158973 0.100553789 0.024242012 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1337.26288984595 -1337.26302917545 -0.000139329500 -1337.26302732071 0.000001854740 -1337.26303012215 -0.000002801449 -1337.26303048791 -0.000000365754 -1337.26303116255 -0.000000674647 -1337.26303120552 -0.000000042967 -1337.26303120685 -0.000000001325 -1337.26303120717 -0.000000000323 -1337.26303120716 0.000000000005 -1337.26303120717 -0.000000000002 -1337.26303121 11 1.323312077185e+03 -6.109589394166e+03 1.961564291262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=391249428. IVT= 187103 IEndB= 187103 NGot= 939524096 MDV= 554846679 LenX= 554846679 LenY= 554791013 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= 27730 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -88.146513 -18.870723 -18.797746 -18.795205 -18.763499 -14.214731 -14.096211 -14.076695 -10.037736 -10.029499 -10.014292 -9.997830 -9.979358 -9.968892 -9.961816 -9.959187 -9.958995 -9.952941 -9.950849 -9.942312 -7.747620 -5.769422 -5.764455 -5.759552 -1.109462 -1.063105 -0.995667 -0.951625 -0.949917 -0.838891 -0.823945 -0.790510 -0.783713 -0.767304 -0.726653 -0.706407 -0.704274 -0.673229 -0.626630 -0.593104 -0.584493 -0.569009 -0.542463 -0.535444 -0.527672 -0.511831 -0.500487 -0.491496 -0.479553 -0.458371 -0.445186 -0.440169 -0.427739 -0.424414 -0.422904 -0.411073 -0.402947 -0.392570 -0.381355 -0.378647 -0.371875 -0.367591 -0.362688 -0.351825 -0.333654 -0.324363 -0.295783 -0.276468 -0.269200 -0.261653 -0.257904 -0.255039 -0.251543 -0.247961 -0.242825 -0.235908 -0.231116 -0.214246 -0.149219 -0.117823 -0.098301 -0.054471 -0.047083 -0.031265 -0.019751 -0.011658 0.013137 0.013855 0.021176 0.026265 0.032207 0.055333 0.056881 0.066446 0.072588 0.078144 0.089100 0.094771 0.101814 0.106544 0.116384 0.117395 0.129579 0.133942 0.153445 0.167584 0.179319 0.193244 0.208068 0.210612 0.222040 0.223576 0.236015 0.242831 0.246512 0.256348 0.258440 0.259819 0.271280 0.273072 0.278477 0.292816 0.296776 0.306337 0.311145 0.314324 0.329932 0.331977 0.335896 0.346731 0.347314 0.354175 0.361371 0.367873 0.370852 0.374463 0.382576 0.387140 0.393683 0.395481 0.399310 0.407157 0.420251 0.421709 0.428619 0.438498 0.456551 0.462821 0.463130 0.473208 0.483606 0.500048 0.506357 0.518262 0.533278 0.540848 0.544103 0.556551 0.566935 0.571530 0.575569 0.583414 0.588147 0.597717 0.605861 0.641285 0.646754 0.648550 0.654228 0.670717 0.717279 0.719409 0.721728 0.748821 0.764112 0.770037 0.774885 0.784203 0.821422 0.826483 0.842574 0.854182 0.863892 0.873686 0.885504 0.893964 0.908844 0.930889 0.941909 0.952560 0.966986 0.995574 1.033989 1.062046 1.078230 1.105774 1.119613 1.144089 1.177835 1.198185 1.292729 1.317228 1.331428 1.333378 1.356614 1.479711 1.566680 1.674425 1.711533 1.734599 5.061939 5.093710 5.203479 7.403876 8.279962 22.249021 22.273423 22.384535 22.426997 22.451665 22.519813 22.528372 22.583005 22.608231 22.683699 22.691469 22.720548 31.336353 31.394382 31.501043 41.454003 41.481126 41.532753 41.549006 191.663635 121.095934 29.115075 29.116922 29.117296 29.117084 22.046864 22.045001 22.046486 15.957149 15.954714 15.955591 15.957219 15.954090 15.953807 15.953807 15.955404 15.954798 15.954505 15.955494 15.956234 18.392645 17.454855 17.461126 17.470416 2.450044 2.517849 2.205647 2.455659 2.803902 1.735301 1.637812 1.776910 1.895470 1.576865 1.305310 1.801058 1.959868 1.801363 1.874796 1.741132 1.775299 1.755734 1.660221 1.507564 1.658930 1.268071 1.366810 2.358353 1.602895 1.598357 1.770372 1.958875 1.405056 1.622757 1.582925 1.731840 1.519147 1.409046 1.706153 1.488950 1.637303 1.551489 2.162990 1.226751 1.986699 1.491781 1.596012 1.208920 1.620401 2.449510 1.571425 2.415189 1.389417 1.123902 1.441056 2.557710 2.374330 1.622295 2.206680 1.990300 1.897028 1.441758 1.942273 1.792521 2.038141 1.916190 1.533353 1.466932 2.099064 2.199973 2.319429 0.697686 0.251040 2.130685 1.526496 1.499058 1.282565 1.264834 2.178969 1.693721 1.434152 1.382680 2.641125 1.561243 2.201145 2.218445 1.359904 1.638472 1.363239 1.847319 1.544066 1.821722 2.294777 1.272628 1.355627 1.821313 1.753390 1.540821 2.216122 1.763192 1.327793 1.541526 1.370420 1.641327 1.337332 1.507432 1.470456 1.504005 1.412968 1.907969 1.492939 1.519525 1.933476 1.841450 1.824726 1.714715 2.413905 1.878851 1.769609 2.107087 1.934820 2.083281 1.688795 1.628883 2.560395 2.157770 2.773139 1.054428 2.757912 2.364365 2.542040 2.720754 2.659873 2.251373 2.153556 2.116255 2.340354 2.822474 2.081395 2.427773 2.211963 2.315529 2.283846 2.693007 2.364709 2.148362 2.368104 2.599155 2.099710 2.429829 2.397883 2.142152 2.467781 2.629843 2.528841 2.505504 2.422424 2.740785 2.622997 2.618210 2.767409 2.770892 2.851518 2.808336 2.752195 2.715711 2.728254 2.948020 2.828025 2.780154 3.012153 2.818238 2.568884 2.756623 3.013118 2.964182 2.616805 2.572308 2.913468 2.687761 3.093707 3.426795 3.453292 2.987017 3.328551 3.918309 4.926898 5.142130 5.425100 5.354733 13.836523 13.887302 13.872312 29.782774 3.612426 57.405756 57.411102 57.404973 57.405286 57.406279 57.401429 57.401545 57.388884 57.390891 57.388042 57.386821 57.381125 80.066825 80.094751 80.043968 105.851756 105.842444 105.844588 105.839342 495.273908 1.323312077185D+03 PT3581.600S 2017-11-17T01:06:16.000+01:00 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 Br S O O O O N N N C C C C C C C C C C C C H H H H H H H H 0.135701 0.375083 -0.217863 -0.147309 -0.195133 -0.158858 -0.441478 0.065552 0.070477 0.432171 -0.375780 0.236815 -0.314422 -0.335927 -0.326156 -0.261104 -0.111029 0.301062 -0.139593 -0.529832 -0.225896 0.274031 0.292415 0.239754 0.271435 0.255876 0.282686 0.295207 0.252116 0.00000 -14.21473 -14.09621 -14.07669 -10.03774 -10.02950 -10.01429 -9.99783 -9.97936 -9.96889 -9.96182 -9.95919 -9.95900 -9.95294 -9.95085 -9.94231 -7.74762 -5.76942 -5.76445 -5.75955 -1.10946 -1.06311 -0.99567 -0.95163 -0.94992 -0.83889 -0.82394 -0.79051 -0.78371 -0.76730 -0.72665 -0.70641 -0.70427 -0.67323 -0.62663 -0.59310 -0.58449 -0.56901 -0.54246 -0.53544 -0.52767 -0.51183 -0.50049 -0.49150 -0.47955 -0.45837 -0.44519 -0.44017 -0.42774 -0.42441 -0.42290 -0.41107 -0.40295 -0.39257 -0.38136 -0.37865 -0.37188 -0.36759 -0.36269 -0.35183 -0.33365 -0.32436 -0.29578 -0.27647 -0.26920 -0.26165 -0.25790 -0.25504 -0.25154 -0.24796 -0.24283 -0.23591 -0.23112 -0.21425 -0.14922 -0.11782 -0.09830 -0.05447 -0.04708 -0.03127 -0.01975 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0.22765 0.00480 0.28929 -0.10147 -0.00438 -0.00886 0.01330 -0.06295 0.31513 -0.10286 -0.03010 0.01600 -0.00534 0.01097 -0.00232 -0.01836 0.00857 -0.02145 0.02480 0.00343 -0.06858 -0.00719 -0.10916 -0.08082 0.00252 0.01244 -0.00718 -0.00096 -0.01337 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21771 0.80144 1.39186 0.92075 1.33701 0.48211 0.16650 0.51699 0.03583 0.01038 0.01727 0.74110 1.22726 0.97876 1.00636 1.10712 0.85446 1.79022 1.79884 1.80539 0.21151 0.20974 0.20948 0.60140 0.71856 0.79122 0.29314 0.50550 0.79750 1.13243 0.85917 0.96506 0.89211 1.01389 1.17248 1.22419 0.20067 0.31259 0.43593 1.13256 0.85911 0.98154 0.85750 1.32286 1.03476 1.00533 0.44137 0.20406 0.35900 1.13278 0.85882 0.99166 0.93558 0.89260 1.32122 1.06446 0.20320 0.43677 0.38283 1.13279 0.85878 0.99425 0.93606 1.31149 0.92176 1.04232 0.41315 0.21204 0.36820 1.15922 0.83104 0.83663 0.73067 0.91862 0.98558 1.17740 0.11406 0.19082 0.46389 1.15960 0.83055 0.88998 0.63022 0.96969 0.97128 0.98987 0.08855 0.11137 0.31092 1.15992 0.83007 0.90869 0.76992 0.84231 1.17008 0.84426 -0.08037 0.19254 0.25027 1.17446 0.81391 0.77899 0.32860 0.92498 0.76508 0.83906 -0.13931 -0.08478 0.19503 1.17433 0.81418 0.75265 0.52838 0.88668 0.94686 0.79916 0.01720 0.16609 0.25952 1.17434 0.81409 0.77887 0.25501 0.72498 0.89357 0.92001 -0.03142 -0.00581 0.19854 1.17437 0.81418 0.75849 0.51439 0.96054 0.89127 0.77087 0.13059 0.07177 0.21938 1.17430 0.81402 0.74767 0.53558 0.90420 0.92837 0.80702 0.05526 0.05104 0.25250 1.17438 0.81398 0.74205 0.67531 0.85638 0.88659 0.85212 0.00204 0.00562 0.29509 1.17439 0.81414 0.75403 0.51144 0.91977 0.90226 0.78965 0.09068 0.03245 0.22490 1.17455 0.81393 0.75062 0.64916 0.91964 0.80657 0.79326 0.09622 -0.12992 0.24828 1.17450 0.81408 0.79302 0.17725 0.87648 0.86173 0.76092 0.02430 0.05861 0.14934 1.17441 0.81423 0.75922 0.45942 0.89241 0.92468 0.79442 0.00056 0.08554 0.22703 1.17445 0.81417 0.76106 0.63977 0.94364 0.84598 0.80094 0.18811 0.05105 0.28555 1.17433 0.81420 0.76641 0.45130 0.89210 0.90278 0.81899 0.01708 0.15325 0.23361 0.50924 0.22368 0.50422 0.20021 0.50837 0.26852 0.51258 0.25260 0.51004 0.23706 0.50598 0.22036 0.49391 0.22118 0.51115 0.28093 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 Br S O O O O N N N C C C C C C C C C C C C H H H H H H H H 0.102133 0.352436 -0.208509 -0.198090 -0.219923 -0.190839 -0.407917 0.047965 0.112321 0.403984 -0.345035 0.277814 -0.305850 -0.269956 -0.303555 -0.213699 -0.122318 0.309762 -0.131917 -0.504724 -0.224039 0.267085 0.295571 0.223108 0.234816 0.252896 0.273658 0.284903 0.207921 0.00000 2.69454309e+00 4.39853001e+00 -1.90777860e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8488 11.1799 -0.4849 13.1199 -140.7820 -134.1129 -139.3472 -5.5770 3.1837 0.7740 -2.7013 3.9678 -1.2665 -5.5770 3.1837 0.7740 504.1385 116.4433 -12.7467 -45.9991 246.9986 -10.5155 -59.6003 13.1244 -4.9148 10.5029 -18551.7737 -1321.6203 -178.1874 -453.1938 21.1045 57.9222 13.5527 -110.3516 14.8922 -3385.8960 -3290.2541 -268.2459 72.4620 8.4664 37.3731 0 -1337.2630312 8.591E-9 5.927E-5 -2.0083579,2.9499886,-0.9416306,-4.1463819,2.3670243,0.5754647 C01 [X(C12H8Br1N3O4S1)] 2.6945431 4.39853 -0.1907779 @ -0.000034410 -0.000012860 0.000004151 0.000003567 -0.000046754 0.000033289 -0.000110813 0.000002658 -0.000046055 0.000036389 -0.000021137 0.000016153 -0.000080475 0.000017819 -0.000025777 0.000010336 -0.000045667 -0.000014400 0.000099298 -0.000069800 0.000010067 0.000104424 0.000081904 0.000068354 -0.000090523 -0.000036258 0.000036798 0.000131489 -0.000001689 0.000042560 0.000040599 -0.000005590 -0.000028251 -0.000013130 -0.000095993 0.000013252 -0.000056814 -0.000035789 0.000005551 -0.000019528 0.000002768 0.000013293 0.000075105 0.000005293 -0.000162784 -0.000019529 -0.000058754 0.000192482 0.000146624 -0.000001396 0.000030992 -0.000186402 0.000109999 0.000011411 0.000043055 0.000052569 -0.000104355 -0.000019938 0.000032406 0.000049574 -0.000034931 0.000063590 -0.000128313 -0.000002426 0.000011322 -0.000018292 -0.000000564 0.000020023 -0.000009411 -0.000000980 0.000017481 -0.000008613 -0.000000954 0.000031833 -0.000028635 -0.000001794 0.000011242 0.000008100 0.000007380 -0.000018332 -0.000008806 -0.000017109 -0.000006743 -0.000002328 -0.000007945 -0.000004146 0.000049994 362.1150999999998 AuxInfo=1/0/N:19,16,11,13,20,14,21,17,10,15,12,18,1,9,7,8,4,5,6,3,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1,19.1/rA:29BrSOO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;s7;s3;s10;s3s8;s11s12;s10;s2;s15;s1s14;s4s7s15;s16;s2s19;s9s17;s11;s13;s14;s16;s19;s20;s7;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000213498 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H8BrN3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.1150999999998 0 1 AuxInfo=1/0/N:19,16,11,13,20,14,21,17,10,15,12,18,1,9,7,8,4,5,6,3,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1,19.1/rA:29BrSOO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;s7;s3;s10;s3s8;s11s12;s10;s2;s15;s1s14;s4s7s15;s16;s2s19;s9s17;s11;s13;s14;s16;s19;s20;s7;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9364.inp" -scrdir="/scratch/" chk=000213498-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213498 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 79 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000059 0.028021 0.006226 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.379686e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1487.4499987474 235 543 235 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.1150999999998 AuxInfo=1/0/N:19,16,11,13,20,14,21,17,10,15,12,18,1,9,7,8,4,5,6,3,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1,19.1/rA:29BrSOO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;s7;s3;s10;s3s8;s11s12;s10;s2;s15;s1s14;s4s7s15;s16;s2s19;s9s17;s11;s13;s14;s16;s19;s20;s7;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.965363 0.000000 3.113406 10.671646 0.000000 5.027433 3.059922 7.927953 0.000000 6.353380 14.197123 3.583749 11.356962 0.000000 4.572297 12.534807 2.719472 9.571437 2.303905 0.000000 4.470604 4.076028 6.761357 2.357803 10.338650 8.913455 0.000000 5.057408 12.933223 2.427018 10.069654 1.302049 1.292680 9.119902 0.000000 3.108059 5.220303 5.473697 2.800108 9.032973 7.552307 1.368364 7.796108 0.000000 3.448024 10.183478 1.412865 7.675117 4.554619 4.103322 6.144369 3.595411 4.992238 0.000000 4.853602 11.363721 2.298092 8.983174 4.261110 4.553087 7.296659 3.666405 6.241975 1.412262 0.000000 4.468187 12.057461 1.398116 9.325728 2.316893 2.350062 8.117110 1.432846 6.850722 2.243410 2.252496 0.000000 5.360899 12.476128 2.306218 9.928055 2.907916 3.687728 8.436155 2.568672 7.280024 2.293639 1.425516 1.394280 0.000000 2.930952 8.810786 2.484148 6.427195 5.929057 5.159057 4.751147 4.877890 3.671535 1.431292 2.570987 3.613627 3.697468 0.000000 6.676549 1.805221 9.169347 2.413678 12.736566 11.216896 2.428179 11.500924 3.705790 8.569239 9.696470 10.534769 10.859337 7.168359 0.000000 7.446695 2.649838 9.638048 3.735215 13.217745 11.877952 3.005631 12.030439 4.361536 8.863881 9.856811 10.953380 11.113855 7.436591 1.397211 0.000000 1.934400 7.646994 3.108087 5.107276 6.691697 5.464739 3.664071 5.503361 2.432500 2.574420 3.885574 4.453156 4.852391 1.385384 6.084873 6.538502 0.000000 5.247217 2.807484 7.874234 1.257282 11.410730 9.809017 1.423899 10.154477 2.419329 7.402213 8.617481 9.259140 9.693493 6.050487 1.479980 2.627275 4.851233 0.000000 8.845196 2.647424 11.072738 4.757406 14.653026 13.303305 4.409764 13.465705 5.769917 10.285261 11.251529 12.386030 12.526277 8.856233 2.372070 1.436603 7.971676 3.823071 0.000000 9.206822 1.784124 11.683762 4.593882 15.258648 13.753566 4.923079 14.030525 6.235764 11.020928 12.082143 13.038134 13.298754 9.601729 2.537374 2.355188 8.585306 3.970069 1.389617 0.000000 2.905146 6.358436 4.549769 4.114575 8.131996 6.903385 2.298926 6.955501 1.320528 3.846886 5.012550 5.869434 6.137602 2.454608 4.722786 5.101267 1.454827 3.608419 6.531773 7.186735 0.000000 5.615785 11.492342 3.345531 9.323998 5.160756 5.632610 7.440271 4.696936 6.533426 2.226403 1.088279 3.309744 2.252876 2.958593 9.774189 9.785953 4.343637 8.820190 11.138277 12.061254 5.236292 0.000000 6.432841 13.528488 3.347383 11.008634 2.807277 4.224950 9.477370 2.965123 8.344901 3.352665 2.266981 2.210078 1.086508 4.727055 11.894970 12.104095 5.923186 10.753376 13.506237 14.313409 7.179032 2.753396 0.000000 3.915180 8.788318 3.412342 6.704281 6.642418 6.129147 4.739163 5.705244 3.910484 2.110857 2.747483 4.345341 4.096970 1.099629 7.071790 7.141300 2.107307 6.129530 8.521536 9.388870 2.591366 2.705007 5.014244 0.000000 7.186960 3.711925 9.103563 4.226118 12.659676 11.464829 2.860549 11.515388 4.131228 8.224031 9.125391 10.370045 10.425106 6.804338 2.205224 1.094354 6.052901 3.004423 2.222318 3.379483 4.617437 8.977234 11.381525 6.398348 0.000000 9.658966 3.700953 11.714007 5.803567 15.278428 14.037904 5.216711 14.125347 6.568743 10.836483 11.711013 12.988405 13.029830 9.413514 3.401240 2.236315 8.641068 4.806679 1.092159 2.189181 7.194076 11.505993 13.973179 8.972324 2.627731 0.000000 10.241383 2.501027 12.758579 5.504456 16.330523 14.799166 5.999460 15.097308 7.301260 12.104978 13.165384 14.116439 14.383289 10.686082 3.598013 3.410053 9.663288 4.994589 2.235977 1.088802 8.269037 13.135893 15.397788 10.468193 4.389606 2.668253 0.000000 5.139447 4.321552 7.072547 3.256615 10.650774 9.407330 1.031934 9.483137 2.097033 6.267765 7.281797 8.371796 8.523601 4.837775 2.553877 2.630012 3.982628 2.122578 4.039554 4.804125 2.528201 7.272946 9.522404 4.587660 2.191122 4.689986 5.885300 0.000000 3.915378 6.555983 5.017210 4.750281 8.535712 7.560496 2.564775 7.442419 2.133669 4.038435 4.970318 6.224479 6.246771 2.616541 4.820603 4.900323 2.171797 3.986298 6.295211 7.125714 1.109740 4.958280 7.222714 2.265317 4.232320 6.818107 8.206022 2.322704 0.000000 C12H8BrN3O4S 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 0 362.1150999999998 AuxInfo=1/0/N:19,16,11,13,20,14,21,17,10,15,12,18,1,9,7,8,4,5,6,3,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1,19.1/rA:29BrSOO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s5s6;s7;s3;s10;s3s8;s11s12;s10;s2;s15;s1s14;s4s7s15;s16;s2s19;s9s17;s11;s13;s14;s16;s19;s20;s7;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8692219 0.0658014 0.0612975 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= 10585 NPrTT= 54077 LenC2= 7731 LenP2D= 24550. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 1.55D-03 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 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= 215 216 216 216 216 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1336.71124970124 -1336.77388784218 -0.062638140937 -1334.42661736803 2.347270474143 -1336.83587953192 -2.409262163885 -1334.35230726270 2.483572269223 -1337.08267824381 -2.730370981116 -1336.90023800497 0.182440238845 -1337.14783946245 -0.247601457486 -1337.25746558227 -0.109626119814 -1337.26058521528 -0.003119633014 -1337.26273195083 -0.002146735546 -1337.26291160375 -0.000179652921 -1337.26300594976 -0.000094346017 -1337.26301282146 -0.000006871698 -1337.26301595866 -0.000003137201 -1337.26301798905 -0.000002030382 -1337.26301979853 -0.000001809486 -1337.26302051129 -0.000000712762 -1337.26302056451 -0.000000053214 -1337.26302056957 -0.000000005067 -1337.26302057023 -0.000000000652 -1337.26302057029 -0.000000000065 -1337.26302057032 -0.000000000033 -1337.26302057037 -0.000000000045 -1337.26302057 24 1.323312113915e+03 -6.109589478874e+03 1.961564345641e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=391249808. IVT= 187483 IEndB= 187483 NGot= 939524096 MDV= 554846299 LenX= 554846299 LenY= 554790633 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523567 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=391071371. 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.36D-14 1.11D-09 XBig12= 4.01D+03 5.79D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.36D-14 1.11D-09 XBig12= 2.04D+03 1.17D+01. 87 vectors produced by pass 2 Test12= 1.36D-14 1.11D-09 XBig12= 7.56D+00 2.85D-01. 87 vectors produced by pass 3 Test12= 1.36D-14 1.11D-09 XBig12= 8.13D-03 8.58D-03. 84 vectors produced by pass 4 Test12= 1.36D-14 1.11D-09 XBig12= 2.08D-06 1.50D-04. 31 vectors produced by pass 5 Test12= 1.36D-14 1.11D-09 XBig12= 2.93D-10 3.18D-06. 3 vectors produced by pass 6 Test12= 1.36D-14 1.11D-09 XBig12= 4.40D-14 2.86D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 466 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 627.584 -15.164 222.975 0.604 3.410 74.977 1346.798 -96.850 600.354 0.989 10.836 113.565 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1883.900S 2017-11-17T01:14:15.000+01:00 -88.14651 -18.87072 -18.79775 -18.79520 -18.76350 -14.21473 -14.09621 -14.07669 -10.03774 -10.02950 -10.01429 -9.99783 -9.97936 -9.96889 -9.96182 -9.95919 -9.95899 -9.95294 -9.95085 -9.94231 -7.74762 -5.76942 -5.76445 -5.75955 -1.10946 -1.06310 -0.99567 -0.95163 -0.94992 -0.83889 -0.82394 -0.79051 -0.78371 -0.76730 -0.72665 -0.70641 -0.70427 -0.67323 -0.62663 -0.59310 -0.58449 -0.56901 -0.54246 -0.53544 -0.52767 -0.51183 -0.50049 -0.49150 -0.47955 -0.45837 -0.44519 -0.44017 -0.42774 -0.42441 -0.42290 -0.41107 -0.40295 -0.39257 -0.38136 -0.37865 -0.37187 -0.36759 -0.36269 -0.35182 -0.33365 -0.32436 -0.29578 -0.27647 -0.26920 -0.26165 -0.25790 -0.25504 -0.25154 -0.24796 -0.24283 -0.23591 -0.23112 -0.21425 -0.14922 -0.11782 -0.09830 -0.05447 -0.04708 -0.03127 -0.01975 -0.01166 0.01314 0.01385 0.02118 0.02626 0.03221 0.05533 0.05690 0.06645 0.07258 0.07815 0.08910 0.09477 0.10181 0.10654 0.11638 0.11739 0.12958 0.13394 0.15344 0.16758 0.17932 0.19325 0.20807 0.21062 0.22205 0.22357 0.23602 0.24283 0.24651 0.25635 0.25844 0.25982 0.27128 0.27307 0.27848 0.29282 0.29678 0.30633 0.31114 0.31433 0.32993 0.33197 0.33589 0.34673 0.34732 0.35417 0.36137 0.36787 0.37085 0.37446 0.38258 0.38714 0.39368 0.39548 0.39931 0.40716 0.42026 0.42171 0.42862 0.43850 0.45655 0.46281 0.46313 0.47321 0.48361 0.50005 0.50636 0.51826 0.53328 0.54085 0.54410 0.55655 0.56693 0.57153 0.57557 0.58341 0.58814 0.59771 0.60586 0.64129 0.64676 0.64855 0.65424 0.67072 0.71728 0.71941 0.72173 0.74882 0.76411 0.77004 0.77489 0.78420 0.82142 0.82648 0.84257 0.85418 0.86389 0.87368 0.88551 0.89396 0.90884 0.93089 0.94191 0.95256 0.96699 0.99557 1.03399 1.06205 1.07823 1.10577 1.11961 1.14409 1.17784 1.19818 1.29273 1.31723 1.33143 1.33337 1.35661 1.47971 1.56668 1.67442 1.71153 1.73459 5.06194 5.09371 5.20348 7.40387 8.27997 22.24902 22.27342 22.38454 22.42700 22.45167 22.51981 22.52837 22.58301 22.60823 22.68370 22.69147 22.72055 31.33635 31.39438 31.50104 41.45400 41.48113 41.53275 41.54901 191.66364 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 Br S O O O O N N N C C C C C C C C C C C C H H H H H H H H 0.102111 0.352447 -0.208507 -0.198091 -0.219928 -0.190840 -0.407926 0.047973 0.112318 0.404003 -0.345062 0.277806 -0.305832 -0.269985 -0.303563 -0.213707 -0.122297 0.309773 -0.131911 -0.504736 -0.224018 0.267096 0.295561 0.223117 0.234827 0.252893 0.273658 0.284904 0.207915 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 19 20 21 Br S O O O O N N N C C C C C C C C C C C C 0.102111 0.352447 -0.208507 -0.198091 -0.219928 -0.190840 -0.123022 0.047973 0.112318 0.404003 -0.077966 0.277806 -0.010271 -0.046868 -0.303563 0.021120 -0.122297 0.309773 0.120982 -0.231077 -0.016102 0.00000 2.72215626e+00 4.38498212e+00 -7.89726032e-02 6.27584471e+02 -1.51636385e+01 2.22974827e+02 6.04055913e-01 3.40954389e+00 7.49771346e+01 -4.3624 -3.2164 -0.7183 0.0016 0.0017 0.0018 16.6368 17.8539 26.3500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6365 17.5767 26.3455 38.3359 45.9817 63.5772 70.9524 104.3788 113.6199 133.4882 153.7866 183.3193 185.8388 213.3891 228.4362 259.1296 274.3948 349.6501 374.4242 385.8724 421.6880 441.4436 461.3340 497.8734 526.2640 557.8397 562.3142 564.1995 626.7743 635.0637 657.6733 660.6849 677.8219 702.2307 706.9857 719.1033 725.2053 766.7981 794.2431 810.3943 827.4250 840.6082 845.0590 902.7214 907.5559 909.1004 912.0986 924.1885 978.3727 1026.3068 1064.9310 1090.8390 1105.0084 1129.1081 1173.3063 1207.3017 1209.9360 1225.7168 1240.6482 1273.6010 1313.4990 1328.8268 1339.8675 1344.9743 1374.8594 1451.8563 1459.1499 1491.7716 1519.3674 1521.5822 1554.9041 1617.4554 1619.3017 2966.2642 3102.1975 3154.4455 3188.0471 3226.7740 3237.3214 3259.6423 3372.8632 12.7770 6.6671 10.5796 10.4238 8.1885 11.0501 9.0177 8.0390 7.5336 14.2586 7.0858 7.5838 9.6338 9.3845 3.7769 4.4686 7.5039 8.9565 4.2981 9.9346 6.8953 8.0051 7.2765 9.2557 3.7372 3.0292 5.3792 6.0889 1.3144 8.8864 3.9683 6.7883 8.4689 6.5083 7.7317 1.1652 11.0097 7.3433 1.2819 5.5078 1.3846 5.9360 1.4786 1.3995 9.7214 1.5331 1.3786 6.2256 5.5554 1.2576 1.7457 1.2301 3.4368 4.3246 2.3581 3.6782 2.7790 2.3309 1.8723 3.8671 2.2960 2.0571 2.3742 4.2541 2.6688 7.1460 7.1867 1.9815 5.8759 5.1120 5.2528 7.8586 6.8926 1.0863 1.0869 1.0926 1.0952 1.0962 1.1001 1.1030 1.0748 0.0021 0.0012 0.0043 0.0090 0.0102 0.0263 0.0267 0.0516 0.0573 0.1497 0.0987 0.1502 0.1960 0.2518 0.1161 0.1768 0.3329 0.6451 0.3550 0.8715 0.7224 0.9191 0.9124 1.3518 0.6098 0.5554 1.0021 1.1420 0.3042 2.1116 1.0113 1.7458 2.2925 1.8909 2.2769 0.3550 3.4115 2.5439 0.4764 2.1312 0.5585 2.4713 0.6221 0.6719 4.7177 0.7465 0.6757 3.1329 3.1331 0.7804 1.1664 0.8624 2.4725 3.2484 1.9127 3.1588 2.3970 2.0632 1.6980 3.6957 2.3339 2.1401 2.5112 4.5341 2.9722 8.8748 9.0153 2.5981 7.9920 6.9732 7.4825 12.1132 10.6486 5.6316 6.1626 6.4056 6.5583 6.7246 6.7929 6.9049 7.2042 0.6310 0.0327 0.1634 2.4829 1.5207 1.0597 1.2191 3.1414 4.5778 2.3684 0.1296 0.1308 1.3299 15.5193 11.5925 13.3647 1.7979 1.0433 2.5148 0.5602 3.4248 0.8055 2.2466 0.8168 3.2041 2.2878 0.5223 15.3337 52.8590 5.7395 0.1165 3.6621 10.9549 15.9593 31.1037 126.8212 24.6176 11.5039 37.0109 86.3495 8.4652 15.9456 30.8709 19.6492 6.8854 39.6211 1.6246 0.1568 35.9980 32.9265 15.5879 10.3236 772.9473 40.7274 157.2135 84.8502 420.6159 369.0095 416.8442 137.1117 17.2571 47.7213 45.5935 44.9239 41.4726 318.1714 29.4688 724.8489 41.5857 57.7125 2.9803 34.7945 140.9236 52.9622 9.0514 12.5661 5.8957 0.9342 0.7299 5.2195 0.6669 35 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 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