Gaussian 09 GINC-KIMIK2029 CBGUSER 000146904 EM64L-G09RevD.01 20-Jul-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 274.02659999999986 0 1 AuxInfo=1/0/N:14,16,13,12,10,9,8,15,6,11,7,1,5,4,2,3/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:30BrOOO1NC3C3CC3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s3;;s2s6;s3s6;s6;s7;s1s9;s10s11;s2;s13;s4s5;s15;s8;s8;s9;s10;s12;s13;s13;s14;s14;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-428.inp" -scrdir="/scratch/" chk=000146904.chk nprocshared=4 mem=7GB #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 000146904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 5 5 6 6 6 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 16 16 16 11 7 13 5 8 15 15 27 7 8 9 10 17 18 11 19 12 20 12 21 14 22 23 24 25 26 16 28 29 30 1.89 1.3625 1.4262 1.4075 1.4209 1.2291 1.3713 1.0143 1.391 1.5005 1.3913 1.3949 1.098 1.0973 1.3948 1.0874 1.3948 1.0867 1.3948 1.0869 1.4901 1.0956 1.0974 1.0938 1.0954 1.0951 1.5051 1.0935 1.0933 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 5 3 3 15 7 7 8 2 2 6 3 3 3 6 6 17 6 6 11 7 7 12 1 1 9 10 10 11 2 2 2 14 14 22 13 13 13 24 24 25 4 4 5 15 15 15 28 28 29 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 13 8 15 27 27 8 9 9 6 10 10 6 17 18 17 18 18 11 19 19 12 20 20 9 12 12 11 21 21 14 22 23 22 23 23 24 25 26 25 26 26 5 16 16 28 29 30 29 30 30 117.0181 108.5014 115.2904 118.2922 126.1375 120.4433 120.5303 119.0264 121.0168 119.2512 119.7319 109.0483 109.8536 110.2053 109.771 110.8997 107.0437 119.732 120.0491 120.2187 120.0039 120.8425 119.1514 120.0182 119.98 120.0017 120.0001 119.0809 120.919 109.5163 108.6639 110.8424 110.0725 109.2966 108.4345 111.2557 110.8348 110.917 108.5384 108.5351 106.6034 125.5218 121.3927 113.0826 109.2049 109.0151 111.6394 109.534 108.4007 109.0231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 8 8 5 5 5 3 3 27 27 8 8 9 9 7 7 7 9 9 9 7 7 8 8 2 2 6 6 6 6 19 19 7 7 20 20 1 1 9 9 2 2 2 22 22 22 23 23 23 4 4 4 5 5 5 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 7 7 13 13 13 5 5 8 8 8 15 15 15 15 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 6 10 14 22 23 15 27 6 17 18 4 16 4 16 2 10 2 10 3 17 18 3 17 18 11 19 11 19 12 20 12 20 1 12 1 12 11 21 11 21 10 21 10 21 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 -120.0751 60.0088 149.338 -90.3927 28.6682 149.9995 -24.2991 179.9998 59.6591 -58.0477 2.0798 -177.3105 175.8615 -3.5288 0.0867 -179.9975 -179.9224 -0.0066 89.9843 -149.6242 -31.5474 -90.0067 30.3847 148.4615 -0.0009 -179.8427 179.9901 0.1483 179.925 0.4654 0.0078 -179.4518 179.9932 0.0073 -0.1652 179.8488 -0.0015 -179.8884 179.4673 -0.4197 -179.992 -0.1072 -0.0061 179.8787 179.3445 -59.7882 58.4253 59.9386 -179.1941 -60.9806 -59.0508 61.8165 -179.97 42.7504 -76.8897 162.6048 -137.831 102.5289 -17.9766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7626 NPrTT= 38313 LenC2= 7002 LenP2D= 22839. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 5.38D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00219 0.00459 0.00819 0.01219 0.01611 0.01693 0.01912 0.02071 0.02109 0.02153 0.02159 0.02160 0.02164 0.02183 0.02200 0.02339 0.03270 0.03790 0.05656 0.05847 0.05992 0.06018 0.06856 0.06982 0.07598 0.09027 0.11081 0.11287 0.13487 0.13767 0.15474 0.15770 0.15923 0.16002 0.16009 0.16015 0.16027 0.16077 0.16270 0.16493 0.18621 0.21480 0.22246 0.22290 0.22652 0.23555 0.24164 0.24752 0.24954 0.25041 0.25390 0.25828 0.27843 0.31877 0.32255 0.33488 0.33866 0.33963 0.34084 0.34161 0.34237 0.34301 0.34356 0.34383 0.34406 0.34861 0.35132 0.35178 0.35464 0.36859 0.39654 0.41506 0.42542 0.44448 0.45363 0.46276 0.46670 0.47461 0.48439 0.50469 0.51838 0.72743 0.91251 RFO step: Lambda=-2.72596330D-08. 1 2 3 0.00146418 0.00000228 0.00000000 0.00000191 0.00000005 0.00000005 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 A46 A47 A48 A49 A50 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 3.71652 2.62589 2.79789 2.71394 2.88216 2.38433 2.63094 1.93437 2.69884 2.84113 2.66930 2.67741 2.09040 2.08009 2.66319 2.06849 2.67014 2.06668 2.66071 2.06718 2.88488 2.09721 2.09507 2.08904 2.08392 2.08599 2.89214 2.08561 2.08440 2.08648 2.08602 1.92335 2.11617 1.97929 2.14271 2.09072 2.07850 2.11256 2.01276 2.17062 2.09968 1.84129 1.88331 1.87610 1.96200 1.95078 1.94402 2.09522 2.08541 2.10239 2.09497 2.10852 2.07965 2.08280 2.08608 2.11428 2.08344 2.09570 2.10403 1.85058 1.91156 1.89658 1.95390 1.94749 1.90229 1.92049 1.91705 1.93252 1.91224 1.89227 1.88877 2.15989 2.14991 1.97310 1.89513 1.90112 1.98841 1.87848 1.89895 1.89878 -2.82517 0.33367 2.94809 -1.22383 0.85250 1.57808 -1.87304 -2.98395 1.19857 -0.89998 -0.19193 2.97496 -2.99462 0.17227 0.09850 -3.05958 -3.09962 0.02548 1.57590 -2.65906 -0.45788 -1.50803 0.54020 2.74137 -0.01243 -3.13440 3.07190 -0.05007 3.10429 -0.02695 -0.01924 3.13270 -3.14041 -0.00698 -0.01864 3.11479 -0.00020 -3.13644 3.13121 -0.00503 -3.13636 -0.00015 0.01341 -3.13357 -3.05668 -0.95014 1.13491 1.14281 -3.03383 -0.94878 -0.99460 1.11195 -3.08619 1.05632 -0.98467 -3.10784 -2.11040 2.13179 0.00862 0.00000 0.00004 0.00005 0.00000 -0.00008 -0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00005 0.00018 0.00010 0.00006 -0.00017 -0.00004 -0.00014 -0.00002 -0.00013 0.00002 0.00011 0.00002 0.00004 0.00001 -0.00005 0.00000 -0.00003 0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00004 0.00015 0.00005 -0.00003 -0.00001 -0.00019 0.00009 0.00012 0.00001 0.00001 0.00023 -0.00002 -0.00022 0.00002 -0.00008 0.00006 -0.00006 0.00005 0.00011 -0.00007 0.00004 -0.00007 -0.00004 0.00001 0.00003 -0.00002 -0.00005 0.00006 -0.00002 -0.00003 0.00005 -0.00004 0.00003 0.00001 0.00004 -0.00005 -0.00002 -0.00003 0.00001 0.00005 -0.00002 0.00003 0.00001 0.00007 -0.00008 0.00000 0.00009 -0.00006 -0.00002 -0.00002 -0.00011 0.00004 0.00003 -0.00004 0.00010 0.00093 0.00102 -0.00103 -0.00106 -0.00105 0.00000 0.00049 0.00098 0.00107 0.00105 0.00001 -0.00017 -0.00052 -0.00071 0.00013 0.00004 0.00000 -0.00008 0.00092 0.00091 0.00080 0.00104 0.00104 0.00092 0.00003 -0.00007 -0.00008 -0.00018 -0.00003 0.00008 0.00006 0.00017 0.00001 0.00004 0.00010 0.00014 0.00001 0.00002 -0.00009 -0.00009 -0.00003 -0.00003 -0.00007 -0.00007 -0.00004 0.00006 0.00008 0.00001 0.00010 0.00012 -0.00003 0.00006 0.00008 0.00271 0.00275 0.00267 0.00290 0.00293 0.00285 -0.00001 0.00001 0.00009 -0.00003 -0.00006 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00004 0.00002 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00004 0.00007 -0.00002 -0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00004 -0.00004 0.00003 0.00003 0.00001 0.00002 0.00001 -0.00005 0.00003 -0.00004 0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00005 0.00003 0.00003 0.00000 0.00056 0.00051 -0.00054 -0.00055 -0.00054 -0.00041 -0.00042 -0.00013 -0.00012 -0.00016 -0.00003 -0.00006 -0.00001 -0.00004 0.00006 0.00011 0.00001 0.00005 0.00036 0.00039 0.00031 0.00041 0.00044 0.00036 -0.00007 0.00006 -0.00013 0.00001 0.00007 -0.00001 0.00002 -0.00006 0.00008 0.00002 -0.00006 -0.00012 -0.00007 -0.00005 0.00001 0.00003 -0.00001 -0.00003 0.00005 0.00003 0.00010 0.00003 0.00006 0.00017 0.00010 0.00012 0.00012 0.00004 0.00007 0.00012 0.00009 0.00014 0.00015 0.00012 0.00017 0.00004 0.00019 0.00020 0.00002 -0.00023 -0.00002 -0.00011 -0.00001 -0.00013 0.00004 0.00010 0.00003 0.00003 0.00000 -0.00005 -0.00001 -0.00003 0.00000 0.00004 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00011 0.00003 -0.00004 0.00000 -0.00019 0.00010 0.00009 0.00000 0.00005 0.00019 0.00000 -0.00020 0.00005 -0.00008 0.00003 -0.00007 0.00009 0.00018 -0.00009 -0.00002 -0.00008 -0.00003 -0.00001 0.00005 -0.00001 -0.00004 0.00005 0.00001 -0.00004 0.00003 -0.00002 0.00004 -0.00001 0.00001 -0.00009 0.00000 0.00000 0.00002 0.00007 -0.00002 -0.00002 0.00004 0.00004 -0.00007 0.00003 0.00009 -0.00004 -0.00004 0.00000 -0.00012 -0.00001 0.00006 -0.00002 0.00010 0.00149 0.00153 -0.00157 -0.00162 -0.00159 -0.00041 0.00007 0.00086 0.00095 0.00089 -0.00001 -0.00023 -0.00053 -0.00075 0.00019 0.00015 0.00001 -0.00003 0.00128 0.00130 0.00111 0.00145 0.00148 0.00129 -0.00004 0.00000 -0.00021 -0.00017 0.00004 0.00007 0.00008 0.00011 0.00009 0.00006 0.00004 0.00002 -0.00006 -0.00003 -0.00008 -0.00006 -0.00004 -0.00006 -0.00001 -0.00004 0.00007 0.00009 0.00014 0.00018 0.00020 0.00025 0.00008 0.00010 0.00015 0.00283 0.00283 0.00281 0.00305 0.00305 0.00302 3.71656 2.62608 2.79809 2.71397 2.88194 2.38431 2.63083 1.93435 2.69870 2.84117 2.66939 2.67744 2.09043 2.08008 2.66314 2.06848 2.67011 2.06668 2.66075 2.06718 2.88486 2.09720 2.09505 2.08904 2.08392 2.08602 2.89225 2.08564 2.08436 2.08648 2.08583 1.92345 2.11626 1.97929 2.14276 2.09091 2.07850 2.11235 2.01281 2.17054 2.09971 1.84122 1.88340 1.87628 1.96191 1.95076 1.94394 2.09518 2.08540 2.10243 2.09496 2.10847 2.07970 2.08281 2.08604 2.11431 2.08342 2.09574 2.10402 1.85058 1.91147 1.89658 1.95390 1.94751 1.90235 1.92048 1.91703 1.93256 1.91228 1.89220 1.88881 2.15997 2.14987 1.97306 1.89513 1.90100 1.98840 1.87854 1.89893 1.89887 -2.82368 0.33520 2.94653 -1.22544 0.85091 1.57768 -1.87296 -2.98310 1.19951 -0.89908 -0.19194 2.97473 -2.99515 0.17152 0.09869 -3.05943 -3.09961 0.02545 1.57718 -2.65776 -0.45678 -1.50658 0.54168 2.74266 -0.01247 -3.13440 3.07168 -0.05024 3.10433 -0.02688 -0.01916 3.13281 -3.14033 -0.00692 -0.01860 3.11481 -0.00026 -3.13648 3.13113 -0.00509 -3.13640 -0.00021 0.01339 -3.13360 -3.05661 -0.95005 1.13505 1.14299 -3.03363 -0.94854 -0.99451 1.11205 -3.08604 1.05915 -0.98184 -3.10504 -2.10735 2.13484 0.01165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000010 0.006755 0.001465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.001751e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 5 5 6 6 6 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 16 16 16 11 7 13 5 8 15 15 27 7 8 9 10 17 18 11 19 12 20 12 21 14 22 23 24 25 26 16 28 29 30 1.9667 1.3896 1.4806 1.4362 1.5252 1.2617 1.3922 1.0236 1.4282 1.5035 1.4125 1.4168 1.1062 1.1007 1.4093 1.0946 1.413 1.0936 1.408 1.0939 1.5266 1.1098 1.1087 1.1055 1.1028 1.1039 1.5305 1.1037 1.103 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 5 3 3 15 7 7 8 2 2 6 3 3 3 6 6 17 6 6 11 7 7 12 1 1 9 10 10 11 2 2 2 14 14 22 13 13 13 24 24 25 4 4 5 15 15 15 28 28 29 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 13 8 15 27 27 8 9 9 6 10 10 6 17 18 17 18 18 11 19 19 12 20 20 9 12 12 11 21 21 14 22 23 22 23 23 24 25 26 25 26 26 5 16 16 28 29 30 29 30 30 119.5202 110.1999 121.2477 113.405 122.7685 119.7894 119.089 121.0406 115.3225 124.3675 120.3026 105.4979 107.9058 107.4923 112.4143 111.7715 111.3843 120.0471 119.4853 120.4579 120.033 120.809 119.1554 119.3354 119.5236 121.1394 119.3724 120.0748 120.5521 106.0303 109.5244 108.6659 111.9504 111.5829 108.993 110.0362 109.839 110.7252 109.5634 108.4189 108.2187 123.7524 123.1806 113.0503 108.5832 108.9263 113.9276 107.6292 108.8018 108.792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 13 13 7 7 7 8 8 5 5 5 3 3 27 27 8 8 9 9 7 7 7 9 9 9 7 7 8 8 2 2 6 6 6 6 19 19 7 7 20 20 1 1 9 9 2 2 2 22 22 22 23 23 23 4 4 4 5 5 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 7 7 13 13 13 5 5 8 8 8 15 15 15 15 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 6 10 14 22 23 15 27 6 17 18 4 16 4 16 2 10 2 10 3 17 18 3 17 18 11 19 11 19 12 20 12 20 1 12 1 12 11 21 11 21 10 21 10 21 24 25 26 24 25 26 24 25 26 28 29 30 28 29 -161.8703 19.1179 168.9133 -70.1202 48.8445 90.4176 -107.3171 -170.968 68.6727 -51.5649 -10.9966 170.4527 -171.5789 9.8704 5.6439 -175.3009 -177.5953 1.4599 90.2925 -152.3529 -26.2348 -86.4037 30.9509 157.069 -0.7123 -179.5877 176.0066 -2.8687 177.8629 -1.5441 -1.1025 179.4905 -179.9323 -0.4 -1.068 178.4643 -0.0117 -179.7049 179.4051 -0.2881 -179.7004 -0.0086 0.7682 -179.5401 -175.135 -54.4389 65.0254 65.4782 -173.8256 -54.3613 -56.9862 63.71 -176.8257 60.5226 -56.4175 -178.0662 -120.9172 122.1426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.02659999999986 AuxInfo=1/0/N:14,16,13,12,10,9,8,15,6,11,7,1,5,4,2,3/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:30BrOOO1NC3C3CC3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s3;;s2s6;s3s6;s6;s7;s1s9;s10s11;s2;s13;s4s5;s15;s8;s8;s9;s10;s12;s13;s13;s14;s14;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.042152 0.000000 5.891026 3.409026 0.000000 8.240090 4.962719 2.700846 0.000000 7.114035 4.387196 1.407542 2.312988 0.000000 4.156314 2.396804 2.379541 4.889129 3.624449 0.000000 4.679746 1.362500 3.219511 5.282057 4.452385 1.391045 0.000000 5.339941 2.856210 1.420883 4.002169 2.295511 1.500541 2.510350 0.000000 2.855696 3.665814 3.201657 5.756611 4.430055 1.391350 2.416037 2.492691 0.000000 4.161209 2.378962 4.440142 6.421243 5.753223 2.409421 1.394884 3.789196 2.789655 0.000000 1.889999 4.152168 4.427101 6.816782 5.735843 2.409579 2.789747 3.777460 1.394761 2.415899 0.000000 2.855223 3.653939 4.932720 7.107472 6.295828 2.782247 2.415989 4.282713 2.415881 1.394805 1.394834 0.000000 6.804671 1.426175 3.986275 4.818671 4.923931 3.462797 2.378199 3.892248 4.634197 2.965841 4.961339 4.274972 0.000000 8.109729 2.382036 4.226334 4.340674 4.775769 4.409474 3.583981 4.354360 5.706927 4.404401 6.254674 5.704053 1.490051 0.000000 8.154408 5.008349 2.347532 1.229122 1.371328 4.677307 5.283640 3.495869 5.538910 6.548039 6.755553 7.192829 5.190874 4.740608 0.000000 9.455352 6.234372 3.691177 2.388193 2.400913 5.969231 6.612278 4.633429 6.821208 7.929215 8.104120 8.593560 6.452820 5.790362 1.505127 0.000000 5.284190 3.845590 2.069846 4.619163 2.544631 2.138204 3.359149 1.098016 2.620388 4.510575 3.990955 4.761016 4.967082 5.415362 3.899482 4.825586 0.000000 6.186629 2.527917 2.073659 4.168739 2.536574 2.151866 2.671547 1.097326 3.353631 4.039257 4.519364 4.791575 3.637045 3.864694 3.602937 4.571795 1.765238 0.000000 2.970460 4.546014 3.278201 5.843266 4.306788 2.152530 3.399973 2.689613 1.087371 3.877018 2.157399 3.402774 5.532324 6.471294 5.485253 6.656641 2.410698 3.669120 0.000000 5.000391 2.630254 5.265913 6.986189 6.535678 3.400441 2.163520 4.671434 3.876225 1.086682 3.394872 2.145465 2.858881 4.316994 7.213921 8.584376 5.465673 4.753696 4.963596 0.000000 2.982202 4.521490 5.986282 8.067939 7.362128 3.869086 3.394719 5.369594 3.406994 2.144919 2.164493 1.086942 4.982473 6.458954 8.221613 9.642172 5.828452 5.855946 4.309554 2.452460 0.000000 7.097271 2.057734 5.029082 5.879306 6.001833 4.170231 2.882256 4.805141 5.225969 3.018174 5.302033 4.360169 1.095566 2.130977 6.282118 7.524383 5.842350 4.519640 6.212765 2.513654 4.869783 0.000000 6.410465 2.086103 3.752958 4.449694 4.815044 3.406124 2.504512 3.940686 4.399257 2.945949 4.664564 4.052296 1.097354 2.122525 4.997038 6.374866 5.016775 3.971342 5.263322 2.972532 4.735165 1.778984 0.000000 8.808365 3.342228 5.008815 4.651275 5.524223 5.316363 4.447295 5.317096 6.545858 5.089191 6.997670 6.363466 2.144380 1.093799 5.267158 6.277868 6.392154 4.905239 7.322812 4.866995 7.022644 2.483236 2.466756 0.000000 8.089212 2.649759 3.470991 3.327676 3.818989 4.200427 3.712552 3.819064 5.511558 4.765351 6.269035 5.955411 2.140345 1.095356 3.675027 4.697304 4.840226 3.355467 6.126732 4.909845 6.820574 3.049842 2.479305 1.777090 0.000000 8.651598 2.640277 4.816390 5.062695 5.228139 4.847693 3.987573 4.709420 6.198233 4.822258 6.765330 6.179647 2.141185 1.095116 5.275850 6.152035 5.696381 3.996256 6.964469 4.660147 6.925994 2.485603 3.045001 1.776858 1.756307 0.000000 7.305136 4.806159 2.088831 3.241611 1.014268 3.895884 4.838772 2.427203 4.627177 6.164106 5.999347 6.654717 5.547412 5.406370 2.133019 2.622110 2.287983 2.539780 4.373032 6.986846 7.738011 6.589048 5.568927 6.242031 4.485237 5.698174 0.000000 10.036289 7.078385 4.404408 2.617525 3.218827 6.761493 7.413634 5.501930 7.525507 8.677393 8.773013 9.289702 7.164843 6.484137 2.131663 1.093513 5.690843 5.551702 7.314629 9.329812 10.312899 8.235781 6.965955 6.837629 5.392982 6.937260 3.535874 0.000000 10.079521 6.217001 4.212665 2.816976 2.996823 6.337555 6.805195 5.004542 7.343033 8.147651 8.601807 8.956776 6.365887 5.492227 2.129119 1.093341 5.298899 4.706287 7.294477 8.701261 10.001473 7.388452 6.433528 5.940984 4.424470 5.708853 3.164178 1.786250 0.000000 9.401490 6.589518 3.885069 3.265795 2.483629 6.051972 6.855896 4.620451 6.799781 8.195384 8.148377 8.767002 7.017453 6.467187 2.162267 1.093616 4.563759 4.582862 6.498959 8.930515 9.838359 8.089574 6.992526 7.074060 5.397364 6.746650 2.282470 1.773909 1.780692 0.000000 0.6065743 0.1753651 0.1434776 -9.97168 -9.96240 -9.96038 -9.94758 -9.92867 -9.92515 -9.92503 -9.91786 -9.89944 -9.87959 -1.03476 -0.99193 -0.95081 -0.82453 -0.81050 -0.76793 -0.72142 -0.71145 -0.67764 -0.66260 -0.63279 -0.58792 -0.57519 -0.55623 -0.53712 -0.51018 -0.49361 -0.46688 -0.44294 -0.43391 -0.42657 -0.42406 -0.41319 -0.39894 -0.39378 -0.38313 -0.36868 -0.35833 -0.35671 -0.34545 -0.34178 -0.33650 -0.33108 -0.32744 -0.31913 -0.29600 -0.27784 -0.27282 -0.25944 -0.24931 -0.23990 -0.20729 -0.19814 -0.19397 -0.06081 -0.04836 -0.03092 -0.00774 0.02461 0.03540 0.04168 0.05081 0.05751 0.07477 0.08852 0.09689 0.10174 0.11047 0.11647 0.12280 0.13101 0.14167 0.14365 0.15377 0.15792 0.16324 0.16425 0.17967 0.18079 0.18598 0.19475 0.20041 0.20496 0.22482 0.23085 0.23681 0.24398 0.24508 0.25608 0.26159 0.27148 0.28275 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6.779394 5.013500 7.479470 8.146096 8.728291 9.031575 6.662241 5.901130 2.157318 1.103015 5.251030 4.492885 7.496201 8.653831 10.081315 7.617523 7.012415 6.623423 4.938572 5.867423 3.425128 1.781028 0.000000 9.711035 6.433167 3.964519 3.374376 2.537999 6.193664 6.887327 4.819456 7.044685 8.209009 8.336271 8.859838 7.290023 6.844671 2.220828 1.104119 4.873307 4.693295 6.855715 8.873314 9.910667 8.296905 7.470148 7.634782 5.850528 6.978183 2.259741 1.795164 1.794532 0.000000 0.6474688 0.1697524 0.1375562 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= 184 184 184 184 186 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 7626 NPrTT= 38313 LenC2= 6998 LenP2D= 22768. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 6.19D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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= 185 186 186 186 186 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -720.049260405350 -719.783986526587 0.265273878764 -720.241005215715 -0.457018689128 -720.322914285827 -0.081909070112 -720.373903992901 -0.050989707074 -720.381758619237 -0.007854626337 -720.382636479051 -0.000877859814 -720.382699176827 -0.000062697775 -720.382704025002 -0.000004848175 -720.382704664850 -0.000000639848 -720.382704712778 -0.000000047928 -720.382704723682 -0.000000010904 -720.382704724171 -0.000000000489 -720.382704724282 -0.000000000111 -720.382704724318 -0.000000000036 -720.382704724 15 7.093457419367e+02 -3.798676570944e+03 1.308338850032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=164757436. IVT= 128041 IEndB= 128041 NGot= 939524096 MDV= 778196066 LenX= 778196066 LenY= 778159904 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.97758268e-01 1.31838256e-01 -1.48618197e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017708995 -0.019268391 0.005830387 0.020293874 -0.007469308 -0.030939288 -0.006488284 -0.004841915 0.029186326 -0.011178768 0.025176020 0.040641585 0.011120590 0.004315527 0.003202054 0.020964648 -0.010789429 -0.009390794 -0.015546947 0.004979726 0.006432361 -0.019458058 0.008319330 -0.025168111 -0.005875880 -0.010248668 -0.000044250 -0.010805700 0.003267385 0.004331275 0.007149588 0.006065446 -0.002018488 -0.010943314 0.006653873 0.004460161 -0.004530595 0.016508823 0.022371532 0.017684528 0.002404390 -0.009813502 0.018285707 -0.015846185 -0.025538602 0.002611161 -0.007736633 -0.007292505 -0.002294127 -0.010379069 -0.004418154 0.001808263 0.007921197 -0.003292235 0.001900217 -0.004501803 -0.000432691 0.000047871 0.005378166 0.000057645 -0.005232472 -0.000378589 0.001688651 -0.006452086 0.007717683 0.002700703 -0.002984995 -0.004870185 0.005362587 0.001314425 0.004155659 0.005099998 0.003690185 -0.004819728 0.003038118 0.000044496 0.005104922 -0.005113702 0.000768983 -0.006506810 -0.005363425 0.003568320 0.000053753 0.003408013 0.005069006 0.004852456 -0.001931633 0.003178359 -0.005217645 -0.007054015 0.040641585 0.011366157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -720.415576448743 -720.415596316586 -0.000019867842 -720.415596168082 0.000000148504 -720.415596392257 -0.000000224175 -720.415596408174 -0.000000015917 -720.415596413621 -0.000000005447 -720.415596413953 -0.000000000332 -720.415596413975 -0.000000000021 -720.415596413982 -0.000000000007 -720.415596414 9 7.081580490195e+02 -3.780333105731e+03 1.300302800769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=164757436. IVT= 128041 IEndB= 128041 NGot= 939524096 MDV= 778196066 LenX= 778196066 LenY= 778159904 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= 17955 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 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 -18.808798 -18.789451 -18.734691 -14.068897 -10.008304 -9.974020 -9.958513 -9.954062 -9.950513 -9.925574 -9.925404 -9.923745 -9.918651 -9.910118 -9.878417 -0.992874 -0.969941 -0.934539 -0.805067 -0.791407 -0.748546 -0.711247 -0.697861 -0.671425 -0.654741 -0.621360 -0.580748 -0.552728 -0.541684 -0.526702 -0.485959 -0.482868 -0.448496 -0.432675 -0.429659 -0.424053 -0.412792 -0.405159 -0.389304 -0.379277 -0.374470 -0.360309 -0.355373 -0.350188 -0.346218 -0.337762 -0.325642 -0.321581 -0.318041 -0.307480 -0.292588 -0.276164 -0.252365 -0.249716 -0.242082 -0.237486 -0.217873 -0.204387 -0.193934 -0.062292 -0.044500 -0.039187 -0.025574 0.019673 0.043837 0.048166 0.054112 0.054995 0.060516 0.077826 0.093435 0.097531 0.110232 0.113260 0.118536 0.125105 0.139645 0.142902 0.150547 0.161051 0.161471 0.166717 0.171269 0.180776 0.182975 0.190370 0.194744 0.202564 0.217369 0.222169 0.238844 0.247068 0.250481 0.260733 0.264423 0.274175 0.281784 0.289265 0.301875 0.310138 0.314291 0.330996 0.335378 0.345558 0.350388 0.352620 0.354430 0.359979 0.372308 0.379159 0.385859 0.394179 0.404898 0.410675 0.417729 0.421331 0.428225 0.438106 0.452576 0.458162 0.467464 0.475105 0.495618 0.506390 0.516548 0.537908 0.562718 0.568337 0.591748 0.604600 0.621961 0.658469 0.671315 0.700201 0.719555 0.736581 0.758726 0.785353 0.793810 0.808141 0.836708 0.860550 0.869039 0.882986 0.900459 0.904231 0.914359 0.931545 0.944176 0.960763 0.978227 1.000023 1.013486 1.040819 1.054562 1.071209 1.082193 1.092721 1.100200 1.130588 1.146631 1.168586 1.217388 1.252020 1.268776 1.297614 1.315876 1.323928 1.348794 1.433663 1.682768 1.706955 1.790044 7.546841 22.285279 22.383078 22.504392 22.510449 22.567763 22.591300 22.610763 22.646547 22.653304 22.689796 22.774846 31.411244 41.483026 41.551299 41.567659 29.118512 29.115693 29.117375 22.047056 15.958942 15.955620 15.957114 15.959792 15.957484 15.954878 15.953948 15.954127 15.954378 15.955593 15.955946 2.382115 2.524216 2.671135 1.653210 1.897132 1.022774 1.541956 1.509941 1.559913 1.625472 1.673714 1.478335 1.702831 1.509772 1.561680 1.468413 1.606249 1.310009 1.430392 1.408121 1.164270 1.281018 1.223992 1.253910 1.246591 1.327011 1.352502 1.415509 1.900365 1.363370 1.265079 1.460998 1.388978 1.254394 1.840825 1.233144 1.966811 0.758659 1.211382 1.338038 2.223211 2.167152 2.310335 1.677643 1.612936 1.426483 1.625010 2.195202 2.704965 0.466696 1.289961 0.460402 1.580562 0.777059 1.974857 1.245724 1.247437 1.637496 1.360225 1.287207 1.388095 1.179356 1.238528 1.285951 1.084718 1.422125 1.208752 1.260935 1.176869 1.516422 1.277831 1.228164 1.337234 1.376660 1.293249 1.663324 1.386520 1.323787 1.121006 1.398365 1.393845 1.671752 1.457537 1.600626 1.456348 1.406164 1.573294 1.618668 1.501808 1.424760 1.834260 1.569035 1.993347 2.347215 2.262776 2.038802 1.899108 1.729480 2.465743 1.892480 1.633633 1.631223 1.958409 1.780115 2.258677 1.351591 2.189394 2.531362 2.627683 1.870888 1.858961 2.106415 2.399293 2.482001 3.243371 2.096666 1.855574 2.287096 2.244867 2.250316 2.467711 2.363053 2.228816 2.612768 2.834507 2.667218 2.846014 2.890341 2.863978 2.854878 2.860946 2.830257 2.842202 2.860889 2.923742 3.037491 2.959033 2.972127 2.714431 2.568946 2.639398 2.719883 2.709819 2.687607 2.798439 2.687861 2.778932 2.718679 2.906666 2.767481 2.957037 3.220053 2.848813 3.230003 2.972210 5.087562 5.044626 5.427916 3.378261 57.405293 57.408008 57.401522 57.404965 57.404556 57.386595 57.395006 57.383787 57.395582 57.395462 57.383528 80.072412 105.845031 105.846895 105.842576 7.081580490195D+02 PT3947.800S 2017-07-20T12:40:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br O O O N C C C C C C C C C C C H H H H H H H H H H H H H H 0.024623 -0.274718 -0.154419 -0.225511 -0.265262 0.345728 0.215520 -0.486816 -0.286978 -0.353856 -0.275003 -0.161021 -0.239184 -0.692332 0.243485 -0.768504 0.198957 0.251690 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-0.09759 -0.01240 0.23651 -0.06194 -0.07348 0.12522 -0.17730 0.41117 -0.11343 -0.00486 0.02983 -0.19831 0.16485 0.04586 0.10800 -0.00736 -0.16164 -0.08980 0.57024 -0.40779 -0.80213 -0.62448 0.37772 -0.66743 -0.55531 0.14889 -0.20443 -0.21719 -0.20667 -0.10932 -0.50688 -0.19096 -0.14213 0.15849 0.06290 2.25710 -0.03327 0.24859 0.07832 0.43477 -0.08366 -0.17374 0.07338 0.46073 0.45820 -0.85132 -0.19290 0.36518 0.07409 0.24274 -0.07239 -0.00031 -0.04589 -0.03255 -0.06858 0.00356 0.00469 -0.01036 -0.12246 0.05394 -0.00851 -0.00728 -0.00554 -0.00497 -0.06512 -0.00831 0.01685 -0.00287 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21365 0.78420 1.12727 1.17276 1.36034 0.34531 0.38346 0.55772 0.01892 0.01938 0.02405 1.13231 0.85936 0.94319 0.90764 1.16551 1.05743 1.21263 0.35364 0.22794 0.40625 1.13268 0.85899 0.97311 0.94387 0.85812 1.34841 1.11107 0.18027 0.43359 0.36505 1.13251 0.85920 0.97304 0.85704 1.30699 1.04138 1.03262 0.43987 0.23053 0.37508 1.15934 0.83101 0.84560 0.69183 0.83064 0.99492 1.20257 0.10140 0.17650 0.47095 1.17431 0.81395 0.75157 0.40895 0.89343 0.89090 0.82585 -0.10341 -0.15756 0.18150 1.17444 0.81387 0.77464 0.33597 0.83733 0.86552 0.83062 0.04025 -0.06238 0.16557 1.17443 0.81402 0.74519 0.71700 0.85810 0.94590 0.78294 0.09050 0.19804 0.09385 1.17439 0.81398 0.75538 0.53965 0.88726 0.93247 0.79505 -0.01462 0.19882 0.20263 1.17431 0.81412 0.74815 0.52310 0.88342 0.92635 0.82849 0.03353 0.16768 0.24863 1.17449 0.81403 0.74343 0.67040 0.82593 0.84779 0.86189 0.03350 0.03265 0.23007 1.17440 0.81406 0.75538 0.53587 0.92710 0.88561 0.79670 0.13866 -0.04933 0.19863 1.17445 0.81419 0.75012 0.60805 0.94040 0.75638 0.87594 0.10785 0.06707 0.14564 1.17420 0.81431 0.72344 0.70852 0.86915 0.92986 0.92517 0.13634 0.20820 0.21058 1.17459 0.81425 0.79895 0.21709 0.88508 0.84859 0.73681 0.07189 0.02617 0.15479 1.17420 0.81436 0.72820 0.70728 0.87294 0.92296 0.93886 0.15787 0.20009 0.23979 0.51537 0.27970 0.50867 0.22744 0.51239 0.23520 0.51434 0.23701 0.51239 0.24000 0.51582 0.28457 0.51410 0.27074 0.50787 0.29456 0.50237 0.20431 0.50921 0.27221 0.49273 0.19666 0.50339 0.24014 0.50408 0.23989 0.50996 0.27968 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br O O O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.007053 -0.265911 -0.205157 -0.248251 -0.304773 0.320498 0.224167 -0.419968 -0.285011 -0.347779 -0.234172 -0.177105 -0.240103 -0.699782 0.271782 -0.756553 0.204932 0.263890 0.252417 0.248650 0.247605 0.199608 0.215157 0.197563 0.293313 0.218577 0.310605 0.256466 0.256034 0.210358 0.00000 8.92780729e-01 -8.97160069e-02 -4.02477565e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2692 -0.2280 -1.0230 2.4996 -100.1167 -90.7561 -103.6076 -18.9275 -5.7435 7.4622 -1.9566 7.4040 -5.4475 -18.9275 -5.7435 7.4622 203.7243 64.0715 23.7824 58.6868 -0.5837 11.0507 46.3107 20.3759 7.4827 -3.5563 -5279.7183 -1969.8109 -278.4225 -636.6461 12.8499 -439.7929 -62.7027 103.8035 -108.5714 -1217.9259 -970.2118 -394.7653 -18.9164 23.8810 -130.9190 0 -720.4155964 4.075E-9 2.048E-5 -1.4546506,5.5047298,-4.0500792,-14.0721069,-4.2701544,5.5479445 C01 [X(C11H14Br1N1O3)] 0.8927807 -0.089716 -0.4024776 @ -0.000002964 -0.000000165 -0.000002124 0.000029364 -0.000011564 -0.000053712 -0.000052519 0.000014407 -0.000063541 0.000004502 -0.000004769 -0.000005694 0.000024828 0.000015081 0.000003764 0.000007939 0.000057754 0.000014975 -0.000028910 -0.000049391 0.000005355 0.000054859 -0.000041254 0.000069448 -0.000017161 -0.000020806 0.000003683 -0.000012142 0.000001330 0.000003741 0.000014933 -0.000007115 -0.000008972 0.000003871 0.000011367 0.000002881 0.000004346 0.000040967 0.000057002 -0.000007283 -0.000003902 0.000009222 -0.000035417 0.000007765 0.000001736 0.000024854 -0.000010234 -0.000008542 -0.000004743 0.000006476 -0.000013609 -0.000002003 0.000002982 -0.000008550 0.000001741 0.000002664 -0.000005212 0.000000507 -0.000001348 0.000002006 -0.000000825 -0.000002679 0.000001165 0.000003295 -0.000006782 -0.000007009 -0.000002731 0.000000359 0.000000521 0.000002376 -0.000005162 0.000005760 -0.000000468 -0.000007906 -0.000002302 0.000002819 0.000008591 0.000001055 -0.000003031 0.000002016 0.000000314 -0.000003295 -0.000002706 0.000002317 -0.000004977 0.000003927 0.000000361 -0.000001767 0.000000096 -0.000006037 274.02659999999986 AuxInfo=1/0/N:14,16,13,12,10,9,8,15,6,11,7,1,5,4,2,3/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:30BrOOO1NC3C3CC3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s3;;s2s6;s3s6;s6;s7;s1s9;s10s11;s2;s13;s4s5;s15;s8;s8;s9;s10;s12;s13;s13;s14;s14;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000146904 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H14BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.02659999999986 0 1 AuxInfo=1/0/N:14,16,13,12,10,9,8,15,6,11,7,1,5,4,2,3/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:30BrOOO1NC3C3CC3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s3;;s2s6;s3s6;s6;s7;s1s9;s10s11;s2;s13;s4s5;s15;s8;s8;s9;s10;s12;s13;s13;s14;s14;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23667.inp" -scrdir="/scratch/" chk=000146904-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 000146904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000034 0.014724 0.003180 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.283982e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1051.4566823960 189 435 189 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.02659999999986 AuxInfo=1/0/N:14,16,13,12,10,9,8,15,6,11,7,1,5,4,2,3/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:30BrOOO1NC3C3CC3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s3;;s2s6;s3s6;s6;s7;s1s9;s10s11;s2;s13;s4s5;s15;s8;s8;s9;s10;s12;s13;s13;s14;s14;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.165158 0.000000 5.924443 3.401937 0.000000 8.421027 3.530670 2.852177 0.000000 7.275598 4.266768 1.436156 2.341425 0.000000 4.256073 2.380787 2.410804 4.359009 3.693595 0.000000 4.779372 1.389564 3.253004 4.389974 4.460720 1.428163 0.000000 5.457111 2.772732 1.525175 3.415518 2.429274 1.503462 2.536445 0.000000 2.927423 3.679578 3.219917 5.618637 4.555515 1.412530 2.448756 2.538853 0.000000 4.252675 2.482139 4.442775 5.653112 5.746589 2.467586 1.416825 3.838263 2.829968 0.000000 1.966696 4.199119 4.413423 6.642887 5.814809 2.444355 2.812691 3.828157 1.409298 2.435267 0.000000 2.929067 3.751681 4.922827 6.668662 6.327742 2.844735 2.451087 4.346194 2.453726 1.412977 1.407987 0.000000 7.085499 1.480581 4.565830 4.048182 5.328623 3.733665 2.480011 4.198128 4.912878 2.949616 5.151235 4.355037 0.000000 8.455913 2.402290 4.965797 3.499934 5.333845 4.721823 3.713315 4.735532 6.045332 4.432640 6.497250 5.827000 1.526613 0.000000 8.363732 4.296452 2.464804 1.261734 1.392234 4.476313 4.885826 3.271024 5.567606 6.199525 6.742319 7.021816 5.075662 4.699469 0.000000 9.702009 5.774771 3.793314 2.459246 2.439088 5.922317 6.405013 4.610404 6.939337 7.728403 8.169952 8.525158 6.483252 5.901263 1.530455 0.000000 5.471764 3.781585 2.141788 4.186562 2.732728 2.179992 3.430683 1.106194 2.725685 4.624096 4.117580 4.900460 5.239972 5.746651 3.776063 4.887566 0.000000 6.346124 2.364892 2.132370 2.868851 2.586728 2.167867 2.679406 1.100734 3.429071 4.086002 4.597889 4.871982 3.729924 3.998611 2.970097 4.298678 1.822972 0.000000 3.027582 4.550458 3.316298 5.973304 4.501298 2.171501 3.441361 2.747648 1.094596 3.924443 2.179032 3.444438 5.865706 6.883836 5.690075 6.922756 2.521734 3.765435 0.000000 5.096265 2.769312 5.266756 6.046030 6.494825 3.463503 2.188763 4.721885 3.923542 1.093641 3.422245 2.167538 2.664830 4.186531 6.764377 8.287840 5.579525 4.794300 5.018005 0.000000 3.032398 4.651681 5.967659 7.653827 7.381465 3.938627 3.442865 5.439812 3.444745 2.177678 2.178277 1.093904 5.023720 6.540909 8.053908 9.562405 5.977055 5.947766 4.347640 2.493983 0.000000 7.162578 2.126519 5.459469 5.087347 6.293079 4.216079 2.850990 4.877923 5.261078 2.936161 5.291392 4.316108 1.109798 2.197458 6.099185 7.503102 5.842914 4.415396 6.275009 2.367252 4.827531 0.000000 6.914267 2.114699 4.604940 4.272945 5.464337 3.933322 2.691564 4.533477 4.963184 2.877940 5.055922 4.184484 1.108662 2.191995 5.262795 6.682123 5.618374 4.276768 5.934392 2.514539 4.756402 1.806004 0.000000 9.229655 3.377029 5.919636 4.285341 6.264534 5.700631 4.590422 5.796912 6.972685 5.090219 7.297674 6.488735 2.170030 1.105474 5.531092 6.636803 6.827901 5.093747 7.854540 4.642368 7.081659 2.575687 2.515062 0.000000 8.541065 2.592079 4.328512 2.489428 4.502980 4.620085 3.865323 4.368081 5.976342 4.788704 6.598315 6.109307 2.165484 1.102764 3.728995 4.879949 5.377480 3.647465 6.704038 4.734688 6.914112 3.101812 2.553736 1.804044 0.000000 8.815216 2.694632 5.333153 3.805531 5.590526 4.968311 4.057670 4.854107 6.322806 4.868306 6.854164 6.249480 2.177559 1.103858 4.938709 6.049846 5.750496 3.955321 7.114742 4.671761 6.995621 2.515097 3.108074 1.792122 1.787666 0.000000 7.494344 5.213921 2.068397 3.261287 1.023624 4.316763 5.263851 3.057098 4.941740 6.500639 6.239325 6.922630 6.320985 6.357202 2.128099 2.610602 3.034686 3.391923 4.665434 7.319246 7.966813 7.271374 6.418959 7.281105 5.514154 6.598941 0.000000 10.286936 6.264572 4.392618 2.782272 3.162967 6.580576 6.936915 5.391903 7.599128 8.185728 8.748597 9.017144 6.777337 6.110516 2.153350 1.103656 5.785018 5.105223 7.640504 8.665319 10.011019 7.840989 6.845426 6.699890 5.027867 6.388057 3.333808 0.000000 10.329313 5.996533 4.484837 2.763113 3.173832 6.372424 6.779394 5.013500 7.479470 8.146096 8.728291 9.031575 6.662241 5.901130 2.157318 1.103015 5.251031 4.492885 7.496202 8.653832 10.081315 7.617523 7.012415 6.623423 4.938572 5.867423 3.425129 1.781028 0.000000 9.711034 6.433167 3.964519 3.374377 2.538000 6.193665 6.887327 4.819456 7.044686 8.209009 8.336271 8.859838 7.290024 6.844671 2.220828 1.104119 4.873307 4.693296 6.855716 8.873315 9.910667 8.296905 7.470148 7.634782 5.850528 6.978183 2.259742 1.795163 1.794533 0.000000 C11H14BrNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.02659999999986 AuxInfo=1/0/N:14,16,13,12,10,9,8,15,6,11,7,1,5,4,2,3/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:30BrOOO1NC3C3CC3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s3;;s2s6;s3s6;s6;s7;s1s9;s10s11;s2;s13;s4s5;s15;s8;s8;s9;s10;s12;s13;s13;s14;s14;s14;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6474688 0.1697524 0.1375562 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= 7626 NPrTT= 38313 LenC2= 6998 LenP2D= 22768. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 6.19D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -720.108229973482 -719.919995191582 0.188234781900 -720.292309067928 -0.372313876346 -720.372664174818 -0.080355106891 -720.409875060958 -0.037210886140 -720.414881299947 -0.005006238989 -720.415528851883 -0.000647551936 -720.415590996238 -0.000062144355 -720.415595767607 -0.000004771369 -720.415596449848 -0.000000682242 -720.415596553541 -0.000000103692 -720.415596576290 -0.000000022749 -720.415596578067 -0.000000001777 -720.415596578334 -0.000000000266 -720.415596578327 0.000000000007 -720.415596578359 -0.000000000032 -720.415596578 16 7.081581967781e+02 -3.780333547425e+03 1.300303071673e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=164757748. IVT= 128353 IEndB= 128353 NGot= 939524096 MDV= 778195754 LenX= 778195754 LenY= 778159592 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523603 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=164638472. 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.25D-15 1.08D-09 XBig12= 3.63D+02 1.08D+01. AX will form 93 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.25D-15 1.08D-09 XBig12= 1.03D+02 2.98D+00. 90 vectors produced by pass 2 Test12= 8.25D-15 1.08D-09 XBig12= 6.54D-01 1.61D-01. 90 vectors produced by pass 3 Test12= 8.25D-15 1.08D-09 XBig12= 7.11D-04 3.83D-03. 64 vectors produced by pass 4 Test12= 8.25D-15 1.08D-09 XBig12= 7.96D-08 6.52D-05. 7 vectors produced by pass 5 Test12= 8.25D-15 1.08D-09 XBig12= 5.23D-12 1.77D-07. 2 vectors produced by pass 6 Test12= 8.25D-15 1.08D-09 XBig12= 1.05D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 436 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.005 -14.230 164.487 -6.809 -9.919 84.615 365.146 -40.079 305.913 -22.939 -28.216 139.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1753.700S 2017-07-20T12:47:32.000+02:00 -18.80879 -18.78944 -18.73469 -14.06889 -10.00830 -9.97401 -9.95851 -9.95407 -9.95051 -9.92557 -9.92541 -9.92374 -9.91864 -9.91012 -9.87842 -0.99287 -0.96994 -0.93454 -0.80507 -0.79140 -0.74855 -0.71125 -0.69786 -0.67142 -0.65474 -0.62136 -0.58075 -0.55272 -0.54168 -0.52670 -0.48596 -0.48287 -0.44849 -0.43267 -0.42966 -0.42405 -0.41279 -0.40516 -0.38930 -0.37928 -0.37447 -0.36031 -0.35537 -0.35019 -0.34622 -0.33776 -0.32564 -0.32158 -0.31804 -0.30748 -0.29259 -0.27616 -0.25237 -0.24971 -0.24208 -0.23748 -0.21787 -0.20438 -0.19393 -0.06229 -0.04450 -0.03919 -0.02557 0.01968 0.04384 0.04817 0.05405 0.05500 0.06054 0.07782 0.09345 0.09753 0.11023 0.11326 0.11854 0.12512 0.13965 0.14291 0.15055 0.16106 0.16148 0.16672 0.17129 0.18078 0.18299 0.19038 0.19475 0.20258 0.21739 0.22218 0.23884 0.24707 0.25055 0.26077 0.26446 0.27418 0.28179 0.28926 0.30188 0.31017 0.31433 0.33102 0.33539 0.34556 0.35038 0.35262 0.35448 0.36001 0.37231 0.37915 0.38587 0.39420 0.40490 0.41067 0.41771 0.42135 0.42824 0.43813 0.45259 0.45822 0.46753 0.47510 0.49563 0.50639 0.51656 0.53795 0.56274 0.56834 0.59175 0.60459 0.62193 0.65852 0.67131 0.70021 0.71956 0.73659 0.75875 0.78532 0.79382 0.80816 0.83670 0.86056 0.86905 0.88300 0.90047 0.90423 0.91435 0.93154 0.94418 0.96077 0.97823 1.00003 1.01353 1.04081 1.05457 1.07121 1.08219 1.09273 1.10021 1.13063 1.14664 1.16863 1.21743 1.25206 1.26879 1.29762 1.31590 1.32394 1.34880 1.43367 1.68278 1.70696 1.79006 7.54684 22.28528 22.38307 22.50439 22.51045 22.56777 22.59130 22.61077 22.64654 22.65331 22.68980 22.77485 31.41125 41.48303 41.55130 41.56767 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br O O O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.007043 -0.265984 -0.205163 -0.248291 -0.304875 0.320541 0.224454 -0.419845 -0.285050 -0.347967 -0.234180 -0.177150 -0.240193 -0.699762 0.271880 -0.756536 0.204923 0.263876 0.252408 0.248655 0.247619 0.199621 0.215169 0.197561 0.293304 0.218580 0.310608 0.256462 0.256026 0.210354 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O O O N C C C C C C C C C C C -0.007043 -0.265984 -0.205163 -0.248291 0.005734 0.320541 0.224454 0.048954 -0.032643 -0.099312 -0.234180 0.070469 0.174597 0.009683 0.271880 -0.033694 0.00000 -8.45266761e-01 -3.81300630e-01 3.27181841e-01 2.34005159e+02 -1.42300531e+01 1.64487237e+02 -6.80932822e+00 -9.91947355e+00 8.46152310e+01 -9.2521 -3.2342 -0.0006 -0.0005 -0.0003 7.0578 23.7487 31.4564 52.6819 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5378 31.2031 52.6562 61.6748 62.8505 82.7869 98.5462 115.6819 120.3769 134.4068 190.4464 233.9912 236.0615 252.3708 263.3385 314.0455 319.9724 352.4370 373.8782 415.1377 429.3341 471.0053 491.8694 543.9015 570.4335 602.7846 624.8901 640.8029 727.3188 751.2589 806.4580 830.6910 838.5026 861.1468 897.4750 904.1786 910.4100 939.5251 954.5914 976.9264 1023.0102 1026.6861 1036.0081 1076.7351 1115.4432 1127.4128 1135.4388 1170.5215 1198.1340 1231.4425 1241.9933 1258.4597 1270.0355 1336.0704 1361.4981 1373.2783 1381.9901 1405.8204 1407.1657 1419.5075 1448.7553 1462.6225 1463.6668 1466.8898 1467.8449 1483.4368 1497.7953 1580.0304 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