Gaussian 09 GINC-KIMIK2065 CBGUSER 000176645 EM64L-G09RevD.01 18-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 157.95289999999994 0 1 AuxInfo=1/0/N:7,5,4,6,1,3,2/rA:17BrONCCCCHHHHHHHHHH/rB:;;s3;s3;s2s4;s1s5;s4;s4;s5;s5;s3;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28900.inp" -scrdir="/scratch/" chk=000176645.chk nprocshared=4 mem=3800MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000176645 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 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 3 0 2 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 6 17 4 5 12 6 8 9 7 10 11 13 14 15 16 1.9481 1.4221 0.9723 1.4442 1.461 1.0197 1.5192 1.0971 1.0974 1.5171 1.0973 1.0971 1.095 1.0953 1.0941 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 3 3 3 6 6 8 3 3 3 7 7 10 2 2 2 4 4 13 1 1 1 5 5 15 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 17 5 12 12 6 8 9 8 9 9 7 10 11 10 11 11 4 13 14 13 14 14 5 15 16 15 16 16 107.5446 111.3961 110.1388 109.5902 110.0028 110.8951 111.2338 109.0827 109.0081 106.5273 109.9305 109.9753 109.9962 109.9268 109.4983 107.4768 109.4551 107.6581 108.4157 111.2595 111.7 108.2255 109.6512 106.2471 106.6333 112.2722 112.2409 109.4693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 5 5 5 12 12 12 4 4 4 12 12 12 3 3 3 8 8 8 9 9 9 3 3 3 10 10 10 11 11 11 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 13 14 6 8 9 6 8 9 7 10 11 7 10 11 2 13 14 2 13 14 2 13 14 1 15 16 1 15 16 1 15 16 60.5348 -178.4001 -61.5325 -178.5962 60.6477 -57.7123 -56.7766 -177.5327 64.1072 -178.6788 60.1541 -58.0304 59.1841 -61.983 179.8326 178.4695 59.6123 -61.4535 -59.6899 -178.5471 60.3871 56.2574 -62.5998 176.3344 -178.0947 -60.2365 63.5848 -56.8986 60.9597 -175.2191 60.957 178.8153 -57.3635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 102 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 17 17 17 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= 1891 NPrTT= 9073 LenC2= 1849 LenP2D= 6708. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 91 RedAO= T EigKep= 5.30D-03 NBF= 91 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 91 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00438 0.00534 0.00843 0.01093 0.02067 0.04544 0.04732 0.05277 0.05607 0.05734 0.05785 0.05828 0.05987 0.08743 0.09093 0.11818 0.12410 0.12570 0.12763 0.13964 0.15829 0.16141 0.16332 0.17560 0.21151 0.21643 0.22132 0.22335 0.25301 0.30602 0.30941 0.33954 0.33999 0.34038 0.34120 0.34299 0.34377 0.34441 0.35128 0.37486 0.39892 0.44052 0.46191 0.52823 RFO step: Lambda=-3.94651029D-08. 1 2 3 0.00223004 0.00000317 0.00000000 0.00000236 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.85030 2.77668 1.87138 2.79283 2.79051 1.94200 2.91485 2.09523 2.10807 2.90213 2.10329 2.08748 2.08702 2.09608 2.08129 2.07700 1.90533 2.04705 1.95930 1.96223 1.92251 1.88268 1.98782 1.90744 1.89311 1.86845 1.88115 1.99346 1.89614 1.92070 1.90457 1.86645 1.95267 1.81836 1.95652 1.92912 1.91378 1.89068 1.92665 1.82845 1.85032 1.96950 1.95085 1.93046 1.16618 -3.03261 -0.99203 2.96145 0.88085 -1.19043 -1.00998 -3.09058 1.12133 -2.63993 1.50322 -0.57839 1.33281 -0.80722 -2.88883 3.06862 1.05071 -1.03249 -1.14912 3.11616 1.03296 0.88225 -1.13566 3.06433 -3.12677 -1.08747 1.10150 -0.94265 1.09665 -2.99756 1.10030 3.13960 -0.95461 0.00003 0.00005 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00009 -0.00018 0.00012 -0.00017 -0.00005 -0.00002 0.00011 0.00008 0.00000 0.00009 -0.00005 0.00005 0.00003 0.00002 -0.00001 -0.00002 -0.00013 0.00038 0.00039 0.00043 -0.00026 0.00001 0.00009 -0.00007 0.00018 0.00005 -0.00006 -0.00005 0.00020 -0.00010 0.00002 0.00000 0.00012 -0.00005 0.00005 0.00002 -0.00034 0.00023 0.00007 -0.00007 0.00012 -0.00011 -0.00017 0.00017 -0.00235 -0.00230 -0.00203 -0.00148 -0.00125 -0.00137 -0.00002 0.00021 0.00009 0.00282 0.00303 0.00292 0.00137 0.00158 0.00147 0.00080 0.00078 0.00070 0.00061 0.00060 0.00051 0.00073 0.00071 0.00063 -0.00011 -0.00022 -0.00021 -0.00028 -0.00038 -0.00037 -0.00033 -0.00044 -0.00042 0.00019 0.00013 -0.00003 0.00005 -0.00013 -0.00008 0.00002 -0.00004 -0.00002 0.00004 0.00000 -0.00006 -0.00004 -0.00001 -0.00001 0.00002 0.00005 0.00020 0.00004 -0.00004 0.00011 -0.00006 -0.00009 -0.00004 0.00009 0.00000 -0.00003 0.00003 -0.00018 0.00014 0.00003 0.00001 0.00018 -0.00009 -0.00003 -0.00008 0.00003 -0.00002 -0.00008 -0.00003 -0.00014 0.00008 0.00013 0.00001 -0.00191 -0.00197 -0.00206 -0.00003 0.00000 0.00010 0.00015 0.00018 0.00028 0.00072 0.00055 0.00064 0.00051 0.00033 0.00043 0.00023 0.00028 0.00033 0.00019 0.00024 0.00030 0.00021 0.00026 0.00032 -0.00023 -0.00026 -0.00008 -0.00012 -0.00015 0.00002 -0.00001 -0.00004 0.00013 0.00010 -0.00005 0.00009 -0.00012 -0.00018 -0.00010 0.00013 0.00004 -0.00002 0.00013 -0.00005 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00007 0.00057 0.00043 0.00039 -0.00015 -0.00005 0.00000 -0.00012 0.00027 0.00004 -0.00008 -0.00002 0.00002 0.00003 0.00005 0.00001 0.00029 -0.00014 0.00001 -0.00006 -0.00031 0.00021 0.00000 -0.00009 -0.00002 -0.00003 -0.00003 0.00018 -0.00427 -0.00427 -0.00409 -0.00151 -0.00125 -0.00127 0.00013 0.00039 0.00037 0.00355 0.00358 0.00357 0.00188 0.00191 0.00190 0.00103 0.00106 0.00103 0.00081 0.00084 0.00081 0.00095 0.00098 0.00094 -0.00034 -0.00048 -0.00029 -0.00040 -0.00053 -0.00035 -0.00034 -0.00048 -0.00029 3.85040 2.77663 1.87147 2.79271 2.79033 1.94190 2.91498 2.09527 2.10804 2.90226 2.10324 2.08747 2.08701 2.09608 2.08127 2.07701 1.90526 2.04763 1.95973 1.96261 1.92236 1.88263 1.98782 1.90732 1.89338 1.86849 1.88107 1.99344 1.89616 1.92073 1.90462 1.86646 1.95297 1.81822 1.95653 1.92907 1.91347 1.89089 1.92665 1.82835 1.85029 1.96946 1.95082 1.93065 1.16192 -3.03688 -0.99612 2.95995 0.87960 -1.19170 -1.00984 -3.09019 1.12170 -2.63638 1.50680 -0.57482 1.33470 -0.80531 -2.88693 3.06965 1.05177 -1.03146 -1.14831 3.11700 1.03377 0.88320 -1.13468 3.06527 -3.12711 -1.08795 1.10121 -0.94304 1.09611 -2.99791 1.09996 3.13912 -0.95490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000012 0.006007 0.002229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.869622e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 6 17 4 5 12 6 8 9 7 10 11 13 14 15 16 2.0375 1.4694 0.9903 1.4779 1.4767 1.0277 1.5425 1.1088 1.1155 1.5357 1.113 1.1046 1.1044 1.1092 1.1014 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 5 3 3 3 6 6 8 3 3 3 7 7 10 2 2 2 4 4 13 1 1 1 5 5 15 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 17 5 12 12 6 8 9 8 9 9 7 10 11 10 11 11 4 13 14 13 14 14 5 15 16 15 16 16 109.1675 117.2875 112.2597 112.4272 110.1515 107.8697 113.8935 109.2882 108.4674 107.0541 107.7821 114.2168 108.6408 110.0478 109.1238 106.9396 111.88 104.1842 112.1005 110.5305 109.6512 108.3278 110.3889 104.7623 106.0154 112.8438 111.7757 110.6075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 5 5 5 12 12 12 4 4 4 12 12 12 3 3 3 8 8 8 9 9 9 3 3 3 10 10 10 11 11 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 13 14 6 8 9 6 8 9 7 10 11 7 10 11 2 13 14 2 13 14 2 13 14 1 15 16 1 15 16 1 15 66.8173 -173.7558 -56.8391 169.6788 50.4691 -68.2065 -57.8674 -177.0771 64.2473 -151.257 86.128 -33.1394 76.3646 -46.2504 -165.5178 175.8189 60.2013 -59.1573 -65.8396 178.5428 59.1842 50.5492 -65.0684 175.573 -179.1508 -62.3077 63.1112 -54.0097 62.8334 -171.7477 63.0428 179.8859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 157.95289999999994 AuxInfo=1/0/N:7,5,4,6,1,3,2/rA:17BrONCCCCHHHHHHHHHH/rB:;;s3;s3;s2s4;s1s5;s4;s4;s5;s5;s3;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.640704 0.000000 4.173691 3.669163 0.000000 5.239833 2.402000 1.444248 0.000000 2.843310 4.801072 1.461033 2.400011 0.000000 6.563457 1.422085 2.427973 1.519243 3.742473 0.000000 1.948055 6.084841 2.438746 3.735331 1.517133 4.864838 0.000000 5.370463 2.645689 2.102344 1.097140 2.672872 2.145155 4.062467 0.000000 5.340267 2.617791 2.106659 1.097351 2.655063 2.144355 4.067723 1.758656 0.000000 2.974247 4.942607 2.105740 2.659742 1.097334 4.053869 2.154212 3.041534 2.441185 0.000000 3.006127 4.950612 2.105826 2.643333 1.097102 4.058804 2.148590 2.442729 2.982370 1.769428 0.000000 4.432619 3.916477 1.019708 2.034639 2.042908 2.610782 2.633653 2.951146 2.432227 2.408014 2.951396 0.000000 6.768677 2.041076 2.700297 2.171050 4.057914 1.094981 5.008595 3.067137 2.512557 4.254459 4.619069 2.445584 0.000000 6.815724 2.050857 2.721273 2.176739 4.089494 1.095262 5.031595 2.505898 3.070041 4.642595 4.302585 2.993489 1.774475 0.000000 2.486856 6.306097 2.726716 4.080991 2.181012 5.025885 1.094053 4.648029 4.319007 2.528219 3.077154 2.488904 4.928372 5.251130 0.000000 2.492218 6.331947 2.752304 4.084844 2.180429 5.056534 1.093794 4.283661 4.654926 3.079691 2.498578 3.054955 5.280557 4.984157 1.786348 0.000000 7.680215 0.972335 3.888964 2.557104 4.881188 1.949721 6.222466 2.374268 2.878121 5.094957 4.811873 4.356615 2.841425 2.295536 6.601640 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82 83 84 85 86 87 88 89 90 91 O|O|O|O|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 -18.75966 -13.99492 -9.94933 -9.94291 -9.93444 -9.92475 -0.94971 -0.85671 -0.76980 -0.69263 -0.63688 -0.57314 -0.56467 -0.46647 -0.46270 -0.43527 -0.42786 -0.39977 -0.37658 -0.35974 -0.34232 -0.34103 -0.33045 -0.27618 -0.24562 -0.24354 -0.22126 -0.18701 -0.03861 0.03320 0.03487 0.03930 0.04950 0.07300 0.09651 0.11302 0.12894 0.13746 0.15079 0.15667 0.17075 0.17657 0.18236 0.19639 0.20586 0.22640 0.23303 0.23814 0.27491 0.28768 0.29275 0.31442 0.32641 0.36593 0.37197 0.38015 0.40978 0.43611 0.45863 0.45993 0.47976 0.49717 0.56752 0.63152 0.69969 0.71999 0.76361 0.82470 0.84728 0.87414 0.91745 0.94979 0.96846 0.99850 1.02130 1.02761 1.08644 1.13241 1.13503 1.14467 1.19842 1.26794 1.52165 1.63462 6.61623 22.47380 22.53323 22.60028 22.62485 31.49960 41.48099 -0.00001 -0.00008 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0.41607 -1.09845 1.36473 -0.02004 0.28049 1.21003 0.90128 -0.09165 0.13128 0.25227 0.96285 0.51101 -0.36907 -0.39982 0.21279 -0.49327 0.65226 -0.34430 0.44726 0.14482 0.44226 -0.10276 -0.24594 0.47462 0.18154 -0.28707 -0.20521 0.00093 -0.57071 -0.11573 -0.21779 0.66637 -1.47033 0.11605 -0.78150 -1.12115 -0.08575 -0.57427 -1.58520 -0.09082 -0.31085 1.22596 0.80298 0.16364 -0.00968 -0.02948 -0.17666 -0.10437 0.09795 -0.07597 -0.06917 -0.00124 0.00127 -0.00001 0.00009 -0.00034 -0.00009 -0.00023 -0.00007 0.00022 0.01521 0.05573 -0.02681 -0.06845 -0.01641 0.11573 -0.04192 0.10334 0.06211 -0.08395 -0.05380 -0.13360 -0.06342 0.10050 0.02658 0.10476 -0.01303 -0.03443 0.09790 0.00615 -0.00400 -0.01681 0.02622 0.00157 -0.01199 0.02338 0.02260 0.02143 0.02196 -0.02178 0.00078 0.06571 -0.01121 -0.10154 -0.11033 -0.01224 0.03353 -0.02789 0.04319 0.05110 0.01874 -0.00938 -0.06253 0.08068 -0.05087 0.01140 -0.00992 -0.03354 -0.00126 0.06787 -0.00466 0.00874 -0.01138 -0.03857 0.07206 -0.06768 0.08725 0.14193 0.01435 -0.01616 -0.14849 -0.05651 -0.05519 0.24145 -0.31237 0.22791 0.27269 -0.07822 -0.54624 -0.87211 -0.76060 0.16096 0.17547 -0.24420 -0.38508 -0.24404 -0.04774 0.09376 0.01889 -0.01240 0.00487 0.00218 -0.00493 0.00035 0.00001 -0.00045 0.00401 0.00039 0.00043 0.00017 -0.00001 -0.00503 -0.01726 -0.00142 -0.00862 0.00248 0.02376 -0.02548 0.04262 0.01863 -0.01585 -0.02846 -0.04854 -0.04793 0.09029 0.04060 0.07391 -0.02801 -0.02815 0.15914 0.01272 -0.05206 -0.03218 0.20008 -0.02444 -0.16410 0.36280 0.11644 0.22069 0.61213 -0.53317 -0.09557 1.11345 -0.06954 -0.92475 -1.27086 0.05431 0.43145 -1.28211 0.35467 -0.10374 0.65215 -0.53134 -0.42097 0.90536 -0.47477 -0.17192 -0.11228 -0.84122 -0.07409 0.33003 0.09623 0.01846 -0.46826 -0.20435 0.53322 0.10516 -0.18152 -0.06966 0.61326 -0.21638 -0.04667 -0.20732 0.67369 -1.27840 0.75954 -0.80624 -0.69245 0.09068 1.07958 1.81609 0.77614 -0.03187 -0.78583 -0.29896 0.49902 0.45840 0.05430 -0.21431 -0.10750 0.09715 -0.09073 -0.06413 0.01893 0.00211 0.00021 -0.00004 -0.00005 0.00018 -0.00005 -0.00015 0.13754 -0.01850 0.01055 -0.05985 0.08562 0.08731 0.07322 -0.12323 -0.12591 -0.00155 -0.00689 -0.11127 -0.01582 -0.00806 -0.03496 -0.02510 -0.01546 -0.13773 0.01337 -0.00044 0.00461 -0.00789 0.00427 0.08126 -0.01870 0.09655 0.00421 -0.03088 -0.02338 0.04855 0.02876 0.06420 0.02555 0.06394 0.00637 0.05119 -0.03920 0.03749 0.01362 0.07057 0.00478 0.00556 -0.02448 0.05085 0.05595 0.00394 -0.03201 0.01517 0.06415 -0.01323 0.01316 -0.04289 0.01119 -0.02391 -0.08034 -0.09059 -0.10241 -0.30684 0.27873 0.05969 0.18044 -0.32733 0.18872 -0.00428 -0.27491 -0.69821 0.24557 0.02136 0.49964 0.76091 -0.05867 -0.08521 0.11471 0.34660 -0.12295 0.17395 -0.18081 0.55354 0.02372 0.00304 -0.00277 -0.00696 0.00681 0.00400 -0.02070 0.00073 0.00028 0.00028 0.00062 0.00039 -0.00037 0.00827 -0.00609 0.00060 -0.01558 0.03405 0.04459 0.03925 -0.08289 -0.08817 0.00308 -0.00689 -0.08789 -0.00546 0.01206 -0.04030 0.01116 0.00849 -0.11321 0.00881 0.00123 -0.01031 -0.02052 0.02797 0.59363 -0.13477 0.77960 0.09432 -0.46295 -0.31310 0.22013 0.11189 0.91207 0.32039 0.46018 0.30393 0.02459 -0.58059 0.06288 -0.06730 0.16453 0.02637 -0.13684 0.02290 0.43270 0.38465 -0.15707 -0.00515 -0.06451 0.17981 0.54391 -0.10391 -0.22442 0.00137 -0.04796 -0.10823 -0.24150 -0.19063 -0.04844 0.02690 0.18652 0.11996 0.94509 -1.51945 -0.20196 0.08976 0.81181 -0.55285 0.61849 -0.10903 -0.52986 -0.30231 0.13532 -0.13721 -0.44457 -0.06511 0.27701 -0.08759 -0.33008 -0.12107 -0.01782 0.00857 -0.01732 0.02420 -0.01857 -0.03158 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21147 0.76891 1.06959 1.23327 1.36607 0.28760 0.43379 0.55276 0.02946 0.02214 0.02549 1.13228 0.85956 0.94454 0.89018 1.15651 1.16128 1.14882 0.40823 0.36338 0.35693 1.15932 0.83100 0.83575 0.74943 0.90418 1.02525 1.13566 0.06994 0.24602 0.31206 1.17427 0.81422 0.73730 0.59643 0.83335 0.88205 0.95125 0.03546 0.13162 0.23680 1.17429 0.81423 0.73596 0.59672 0.80873 0.88230 0.96415 -0.00801 0.11051 0.22443 1.17434 0.81420 0.74553 0.59257 0.77683 0.86134 0.97900 0.06052 0.09421 0.24071 1.17438 0.81410 0.72605 0.82260 0.76985 0.87966 0.97780 0.08677 0.16019 0.30966 0.52061 0.27523 0.51925 0.26796 0.51924 0.26428 0.51721 0.24109 0.51222 0.24292 0.52115 0.27076 0.52057 0.26856 0.51448 0.21575 0.51141 0.18748 0.50006 0.16255 0.5975 0.3846 -0.4111 0.8209 -72.1553 -51.7226 -51.0649 -2.7104 -5.4762 3.8507 -13.8411 6.5916 7.2494 -2.7104 -5.4762 3.8507 105.8576 12.3575 -1.3078 38.6321 5.8918 -23.8286 42.9899 4.6668 -0.0920 6.7859 -2970.7785 -163.9085 -88.8206 -41.5902 -75.5239 -49.9642 1.9335 4.7639 0.9008 -433.6150 -436.8057 -36.9770 22.3654 -2.4414 -20.7299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.95289999999994 AuxInfo=1/0/N:7,5,4,6,1,3,2/rA:17BrONCCCCHHHHHHHHHH/rB:;;s3;s3;s2s4;s1s5;s4;s4;s5;s5;s3;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.884615 0.000000 4.273926 3.783308 0.000000 5.427947 2.495490 1.477902 0.000000 2.947903 5.010198 1.476673 2.523054 0.000000 6.675257 1.469355 2.476711 1.542474 3.843746 0.000000 2.037491 6.124623 2.433971 3.756747 1.535740 4.807198 0.000000 5.356385 2.796364 2.102179 1.108750 2.701574 2.176784 3.879760 0.000000 5.828037 2.667496 2.182696 1.115540 2.926374 2.171121 4.358501 1.788640 0.000000 3.048868 5.510418 2.183509 3.064565 1.113015 4.441727 2.183852 3.389179 3.078019 0.000000 3.119055 5.001146 2.107981 2.608635 1.104647 4.037300 2.165708 2.329180 2.997849 1.781994 0.000000 4.657819 4.050116 1.027663 2.095455 2.096319 2.699914 2.801963 2.982522 2.545534 2.450738 2.976549 0.000000 6.998340 2.043034 2.741686 2.189472 4.183621 1.104401 5.075478 3.098498 2.545477 4.622450 4.620602 2.531364 0.000000 6.652899 2.148414 2.721933 2.181805 4.062188 1.109195 4.724574 2.504523 3.092312 4.862667 4.229907 3.029304 1.794554 0.000000 2.551077 6.467016 2.740377 4.203774 2.210160 5.064187 1.101374 4.567349 4.764465 2.579286 3.105597 2.698227 5.102487 4.986807 0.000000 2.568088 6.080579 2.730237 3.909633 2.195196 4.772243 1.099102 3.849801 4.719551 3.106931 2.492892 3.252334 5.173065 4.450248 1.809190 0.000000 7.929865 0.990292 4.090651 2.735562 5.165975 2.023656 6.268552 2.625994 3.005052 5.754870 4.951054 4.565502 2.877042 2.402413 6.755953 6.115503 0.000000 11.4452612 0.3579907 0.3541919 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 1891 NPrTT= 9073 LenC2= 1842 LenP2D= 6660. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 91 RedAO= T EigKep= 5.71D-03 NBF= 91 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 91 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -301.213240705124 -301.241599810838 -0.028359105715 -301.361850074649 -0.120250263811 -301.363572509388 -0.001722434738 -301.365280127445 -0.001707618057 -301.365324977959 -0.000044850514 -301.365330559329 -0.000005581371 -301.365330654030 -0.000000094701 -301.365330680818 -0.000000026788 -301.365330681977 -0.000000001158 -301.365330682053 -0.000000000076 -301.365330682059 -0.000000000007 -301.365330682 12 2.915765381352e+02 -1.271894719195e+03 3.920658737540e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9719518. IVT= 44519 IEndB= 44519 NGot= 498073600 MDV= 489265691 LenX= 489265691 LenY= 489256969 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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.35072267e-01 1.51297417e-01 -1.61727375e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.022631367 -0.012557959 0.000799502 0.027260896 -0.009316761 0.017063873 -0.011308350 0.008659683 -0.011657096 0.007982069 0.004030323 0.000982742 -0.003141408 0.002991077 -0.000140266 -0.006950782 0.006953681 -0.004583862 0.009356682 0.010003482 -0.002408951 -0.002702530 -0.002278190 -0.007835434 0.004443020 -0.010319517 0.009129912 -0.005459397 -0.010526259 0.008250509 0.001123531 -0.002285474 -0.004607604 0.001005724 0.008085854 0.006124788 0.001867774 0.001823927 0.005837568 -0.007809329 0.009233721 -0.006020314 0.000628029 0.003562773 0.004480613 0.002020839 0.002174368 -0.003327341 0.004314599 -0.010234729 -0.012088640 0.027260896 0.008530193 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -301.375306754937 -301.375325136553 -0.000018381616 -301.375324775380 0.000000361173 -301.375325395407 -0.000000620027 -301.375325399772 -0.000000004364 -301.375325401569 -0.000000001798 -301.375325401618 -0.000000000048 -301.375325401624 -0.000000000006 -301.375325402 8 2.910512325071e+02 -1.258976873539e+03 3.859931870110e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9719518. IVT= 44519 IEndB= 44519 NGot= 498073600 MDV= 489265691 LenX= 489265691 LenY= 489256969 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= 4186 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 O O O O 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 -18.765804 -14.002012 -9.952279 -9.950108 -9.942404 -9.934313 -0.931821 -0.840945 -0.749128 -0.690414 -0.637484 -0.567803 -0.561533 -0.461642 -0.458844 -0.432272 -0.413522 -0.393068 -0.375137 -0.354681 -0.335984 -0.331074 -0.330404 -0.280382 -0.241896 -0.239517 -0.225812 -0.188749 -0.053301 0.026232 0.038016 0.039427 0.046961 0.067791 0.094425 0.106561 0.115494 0.129676 0.142369 0.150644 0.158011 0.166120 0.177330 0.188908 0.202490 0.209345 0.225299 0.236009 0.272122 0.283481 0.285106 0.310644 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0.00015 -0.01666 -0.01639 -0.01284 -0.03397 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21317 0.76777 1.02305 1.27519 1.35558 0.27742 0.49511 0.56575 0.02889 0.02479 0.02924 1.13237 0.85949 0.94867 0.90514 1.10489 1.21989 1.10636 0.39976 0.43565 0.32689 1.15929 0.83115 0.82634 0.74178 0.89111 1.06734 1.09981 0.08595 0.32325 0.29028 1.17436 0.81429 0.73647 0.60839 0.81234 0.87942 0.93373 0.04267 0.13858 0.22155 1.17435 0.81429 0.73579 0.61010 0.79637 0.88106 0.95120 0.01255 0.10689 0.22930 1.17443 0.81422 0.74454 0.60829 0.75019 0.86422 0.96219 0.05590 0.11311 0.23728 1.17454 0.81406 0.73648 0.79800 0.71421 0.88488 0.96619 0.10775 0.16462 0.28190 0.51549 0.28230 0.51132 0.27461 0.51215 0.25877 0.51353 0.25273 0.50487 0.23613 0.51662 0.27334 0.51319 0.27874 0.51115 0.21752 0.50940 0.20233 0.49074 0.17303 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O N C C C C H H H H H H H H H H -0.055957 -0.439109 -0.316294 -0.361799 -0.311908 -0.324366 -0.642624 0.202212 0.214068 0.229086 0.233744 0.258995 0.210040 0.208074 0.271337 0.288273 0.336229 0.00000 4.81596949e-01 1.07573426e-01 -8.75696767e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2241 0.2734 -0.2226 1.2739 -76.0439 -52.2179 -49.2498 -1.9378 -6.3424 2.8984 -16.8734 6.9526 9.9207 -1.9378 -6.3424 2.8984 121.1605 4.4815 11.7839 39.8278 -0.3519 -11.9456 50.0921 2.2306 4.3228 5.7082 -3179.7533 -153.0555 -107.1361 -9.7750 -134.9683 -18.9808 -0.9177 -54.7991 -0.2923 -469.6625 -451.7575 -37.7680 24.6893 -18.8029 -11.7437 0 -301.3753254 6.549E-9 2.424E-5 -12.5449357,5.1691215,7.3758142,-1.4406844,-4.7154219,2.1548967 C01 [X(C4H10Br1N1O1)] 0.4815969 0.1075734 -0.0875697 @ -0.000029882 -0.000014194 -0.000009952 0.000076976 0.000040730 -0.000008458 -0.000042790 -0.000008989 0.000019090 0.000045717 -0.000020665 -0.000008369 -0.000001198 -0.000008714 0.000009332 -0.000061781 0.000028175 0.000007723 0.000064136 0.000051698 0.000002569 -0.000001010 0.000009307 -0.000003302 -0.000019727 0.000005997 -0.000005654 0.000002882 -0.000003813 -0.000008653 0.000006126 0.000007824 -0.000002395 0.000000753 0.000001366 -0.000015159 -0.000001905 -0.000025444 0.000014518 0.000005802 -0.000002287 0.000011202 -0.000014344 -0.000013737 -0.000000700 -0.000008927 -0.000007634 -0.000006779 -0.000020830 -0.000039619 0.000004988 157.95289999999994 AuxInfo=1/0/N:7,5,4,6,1,3,2/rA:17BrONCCCCHHHHHHHHHH/rB:;;s3;s3;s2s4;s1s5;s4;s4;s5;s5;s3;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000176645 EM64L-G09RevD.01 18-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H10BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 157.95289999999994 0 1 AuxInfo=1/0/N:7,5,4,6,1,3,2/rA:17BrONCCCCHHHHHHHHHH/rB:;;s3;s3;s2s4;s1s5;s4;s4;s5;s5;s3;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29409.inp" -scrdir="/scratch/" chk=000176645-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 000176645 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 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 3 0 2 0 0 0 0 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 (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| 0.000170 0.000041 0.021941 0.010325 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.561650e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 280.5571341620 91 203 91 28 28 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.95289999999994 AuxInfo=1/0/N:7,5,4,6,1,3,2/rA:17BrONCCCCHHHHHHHHHH/rB:;;s3;s3;s2s4;s1s5;s4;s4;s5;s5;s3;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.884615 0.000000 4.273927 3.783308 0.000000 5.427947 2.495490 1.477901 0.000000 2.947902 5.010198 1.476674 2.523055 0.000000 6.675256 1.469355 2.476711 1.542474 3.843746 0.000000 2.037490 6.124623 2.433971 3.756747 1.535739 4.807198 0.000000 5.356384 2.796365 2.102179 1.108750 2.701574 2.176784 3.879759 0.000000 5.828036 2.667496 2.182695 1.115540 2.926375 2.171120 4.358501 1.788640 0.000000 3.048868 5.510418 2.183510 3.064565 1.113015 4.441727 2.183852 3.389179 3.078019 0.000000 3.119055 5.001146 2.107982 2.608635 1.104647 4.037300 2.165708 2.329179 2.997848 1.781995 0.000000 4.657818 4.050117 1.027663 2.095455 2.096319 2.699915 2.801963 2.982522 2.545534 2.450738 2.976549 0.000000 6.998339 2.043034 2.741686 2.189472 4.183621 1.104402 5.075478 3.098497 2.545477 4.622450 4.620602 2.531364 0.000000 6.652898 2.148415 2.721932 2.181804 4.062188 1.109194 4.724573 2.504523 3.092311 4.862667 4.229907 3.029303 1.794553 0.000000 2.551077 6.467016 2.740377 4.203774 2.210161 5.064187 1.101375 4.567349 4.764465 2.579286 3.105598 2.698227 5.102486 4.986807 0.000000 2.568088 6.080579 2.730238 3.909632 2.195196 4.772243 1.099102 3.849801 4.719551 3.106931 2.492893 3.252333 5.173065 4.450248 1.809190 0.000000 7.929864 0.990292 4.090650 2.735562 5.165975 2.023655 6.268552 2.625994 3.005051 5.754870 4.951054 4.565502 2.877042 2.402413 6.755952 6.115503 0.000000 C4H10BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.95289999999994 AuxInfo=1/0/N:7,5,4,6,1,3,2/rA:17BrONCCCCHHHHHHHHHH/rB:;;s3;s3;s2s4;s1s5;s4;s4;s5;s5;s3;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; 11.4452664 0.3579907 0.3541920 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= 1891 NPrTT= 9073 LenC2= 1842 LenP2D= 6660. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 91 RedAO= T EigKep= 5.71D-03 NBF= 91 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 91 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= 91 91 91 91 91 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -301.237792806924 -301.287274216897 -0.049481409973 -301.370075341545 -0.082801124648 -301.373195594508 -0.003120252963 -301.375244752938 -0.002049158431 -301.375332772025 -0.000088019086 -301.375340029593 -0.000007257568 -301.375340249609 -0.000000220016 -301.375340255558 -0.000000005950 -301.375340259457 -0.000000003899 -301.375340259617 -0.000000000160 -301.375340259633 -0.000000000017 -301.375340259636 -0.000000000003 -301.375340260 13 2.910511846734e+02 -1.258976772667e+03 3.859931135716e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9719670. IVT= 44671 IEndB= 44671 NGot= 402653184 MDV= 393845123 LenX= 393845123 LenY= 393836401 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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652919 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9711415. 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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.27D-15 1.85D-09 XBig12= 1.31D+02 5.81D+00. AX will form 54 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.27D-15 1.85D-09 XBig12= 1.79D+01 9.12D-01. 51 vectors produced by pass 2 Test12= 3.27D-15 1.85D-09 XBig12= 5.69D-02 4.84D-02. 51 vectors produced by pass 3 Test12= 3.27D-15 1.85D-09 XBig12= 9.01D-06 6.15D-04. 22 vectors produced by pass 4 Test12= 3.27D-15 1.85D-09 XBig12= 6.72D-10 3.78D-06. 3 vectors produced by pass 5 Test12= 3.27D-15 1.85D-09 XBig12= 2.70D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 3.08D-15 Solved reduced A of dimension 232 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.033 5.836 56.193 -0.323 1.241 49.085 155.648 16.014 89.517 -0.328 3.927 76.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT264.100S 2017-09-18T13:57:53.000+02:00 -18.76581 -14.00202 -9.95228 -9.95011 -9.94240 -9.93432 -0.93182 -0.84095 -0.74913 -0.69042 -0.63749 -0.56781 -0.56153 -0.46164 -0.45885 -0.43228 -0.41352 -0.39307 -0.37514 -0.35468 -0.33599 -0.33108 -0.33040 -0.28038 -0.24190 -0.23952 -0.22581 -0.18875 -0.05330 0.02623 0.03803 0.03942 0.04696 0.06779 0.09443 0.10656 0.11550 0.12967 0.14236 0.15064 0.15801 0.16612 0.17733 0.18890 0.20249 0.20934 0.22529 0.23600 0.27207 0.28348 0.28511 0.31064 0.31801 0.35246 0.36339 0.37976 0.41016 0.42312 0.44411 0.45595 0.46616 0.49078 0.59137 0.64169 0.69484 0.71971 0.75168 0.81322 0.83821 0.86575 0.91566 0.94007 0.95814 0.98435 1.02597 1.03726 1.07088 1.08335 1.11401 1.12931 1.17814 1.24598 1.47649 1.61186 6.25558 22.45844 22.51131 22.58396 22.60890 31.47608 41.46626 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O N C C C C H H H H H H H H H H -0.055959 -0.439106 -0.316234 -0.361815 -0.311944 -0.324403 -0.642640 0.202212 0.214057 0.229083 0.233754 0.258998 0.210060 0.208084 0.271345 0.288280 0.336228 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Br O N C C C C -0.055959 -0.102878 -0.057236 0.054454 0.150892 0.093741 -0.083015 0.00000 4.80315257e-01 6.88236567e-02 -1.25578402e-01 1.11032842e+02 5.83614852e+00 5.61931286e+01 -3.23034787e-01 1.24097490e+00 4.90848592e+01 -5.7102 -0.0004 -0.0004 -0.0003 8.1711 13.6014 33.0929 65.2777 77.7305 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2516 65.1675 77.3750 119.8629 170.1218 194.9375 251.2361 317.9145 409.2329 442.6439 609.5032 652.8491 768.1836 812.8770 955.2952 963.3574 1014.3532 1039.5038 1058.9373 1079.1265 1114.8045 1153.0577 1205.8795 1225.7633 1270.8572 1281.6660 1296.1687 1333.8219 1366.5818 1392.0063 1445.8084 1463.3411 1472.5014 1481.8682 1491.7862 2906.9815 2932.5380 2981.4534 3001.4447 3052.0131 3060.3439 3068.7254 3152.0738 3460.7019 3565.8532 4.1804 4.5802 1.9057 2.8407 4.0778 3.4311 4.5688 1.1439 3.5041 5.3663 4.6376 1.2731 1.1272 1.1111 3.6039 1.6976 2.3364 2.8996 1.5363 3.2423 1.1584 3.3261 1.3808 1.2835 1.1684 1.1823 1.1796 1.2599 1.2503 1.3232 1.1110 1.1960 1.0717 1.0893 1.0866 1.0674 1.0695 1.0642 1.0913 1.0857 1.0637 1.1023 1.1108 1.0745 1.0663 0.0024 0.0115 0.0067 0.0240 0.0695 0.0768 0.1699 0.0681 0.3458 0.6195 1.0151 0.3197 0.3919 0.4326 1.9378 0.9282 1.4163 1.8460 1.0150 2.2246 0.8482 2.6055 1.1830 1.1362 1.1118 1.1443 1.1676 1.3206 1.3757 1.5106 1.3683 1.5089 1.3691 1.4093 1.4247 5.3145 5.4189 5.5737 5.7922 5.9586 5.8696 6.1160 6.5026 7.5818 7.9886 0.9512 4.1017 7.0599 9.8896 3.5115 2.5650 1.7890 164.4464 21.0190 18.3901 80.5712 104.3657 7.0412 8.5060 69.9129 11.7224 29.0354 13.6378 2.8074 8.8992 85.3742 65.4031 3.5028 34.5082 0.9512 2.2915 1.9128 12.3813 9.2177 1.1267 10.6132 26.0819 3.8044 1.0359 9.1707 70.7392 67.3345 66.9581 24.4591 11.0727 23.1370 48.3896 11.5642 0.0224 8.4529 35 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.02 0.00 0.06 0.06 -0.01 0.23 0.00 0.02 -0.26 0.01 0.00 -0.12 0.02 -0.03 -0.27 0.06 0.00 0.06 -0.06 0.05 0.01 0.11 0.02 -0.16 -0.11 -0.01 -0.10 0.12 -0.25 -0.30 0.00 0.09 -0.46 -0.05 0.01 -0.24 -0.05 -0.01 0.08 0.21 0.00 0.03 -0.02 -0.05 0.19 -0.17 0.25 0.02 0.17 -0.01 0.22 -0.04 0.07 0.03 0.08 0.22 0.04 0.00 -0.19 0.03 0.06 -0.10 -0.01 0.00 -0.20 -0.03 -0.03 0.05 0.00 0.08 -0.21 -0.20 0.11 -0.09 -0.02 0.13 -0.09 -0.02 -0.09 -0.11 -0.04 0.05 -0.25 0.04 -0.04 -0.18 0.02 -0.15 0.08 0.00 -0.09 0.02 0.00 0.22 -0.09 -0.38 0.07 -0.44 -0.24 0.19 0.21 0.03 0.00 -0.01 0.02 -0.02 -0.07 -0.03 0.00 0.05 -0.02 -0.03 0.02 -0.11 0.00 0.06 0.03 0.04 0.02 0.16 0.01 -0.03 -0.14 0.00 0.20 -0.27 -0.13 -0.18 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