Gaussian 09 GINC-KIMIK2069 CBGUSER 000264945 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 205.99569999999989 0 1 AuxInfo=1/0/N:11,9,10,6,8,4,5,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19BrO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s4;s4;s2s3s4;s5;s6;s8s9;s3;s6;s8;s9;s10;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13656.inp" -scrdir="/scratch/" chk=000264945.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264945 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 5 6 6 8 8 9 9 10 11 11 11 5 7 7 11 16 5 6 7 8 9 12 10 13 10 14 15 17 18 19 1.9124 1.2199 1.3904 1.4779 1.0143 1.3997 1.3999 1.5028 1.3934 1.3992 1.093 1.4011 1.0907 1.3981 1.0901 1.0906 1.1027 1.1016 1.1095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 5 5 6 1 1 4 4 4 9 2 2 3 5 5 10 6 6 10 8 8 9 3 3 3 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 16 16 6 7 7 4 8 8 9 12 12 3 4 4 10 13 13 10 14 14 9 15 15 17 18 19 18 19 19 120.0306 123.0009 116.0331 119.2729 121.1303 119.5289 118.5084 120.034 121.4575 119.8308 119.521 120.6434 122.3727 123.1593 114.4494 118.7985 120.9411 120.26 120.213 119.7665 120.0187 120.4226 119.5477 120.0291 109.9683 111.4322 110.5256 109.2264 107.8115 107.7782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 16 16 7 7 7 16 16 16 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 4 4 12 12 5 5 13 13 6 6 14 14 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 2 4 2 4 17 18 19 17 18 19 1 8 1 8 9 12 9 12 2 3 2 3 10 13 10 13 10 14 10 14 9 15 9 15 8 15 8 15 -0.5303 177.945 167.9564 -13.5683 -126.8088 111.9247 -7.8913 63.9279 -57.3387 -177.1547 179.5389 -0.3353 2.5499 -177.3244 0.7769 -178.4356 177.8148 -1.3977 129.6311 -48.8307 -47.3503 134.1879 179.8933 -0.3309 -0.2343 179.5415 -0.6537 179.843 178.5498 -0.9535 0.3635 -179.9168 -179.4138 0.3058 0.0776 -179.6408 179.5796 -0.1387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 3321 NPrTT= 16711 LenC2= 3187 LenP2D= 11418. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 8.10D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00647 0.00801 0.01654 0.01761 0.02059 0.02092 0.02093 0.02100 0.02109 0.02125 0.02131 0.02425 0.04714 0.07217 0.07608 0.15334 0.15724 0.15979 0.15999 0.16003 0.16016 0.16057 0.16264 0.17533 0.21911 0.22003 0.22699 0.23728 0.24876 0.25184 0.26240 0.32324 0.32768 0.33382 0.33512 0.34485 0.34718 0.34752 0.34822 0.35036 0.38585 0.41740 0.44306 0.45383 0.45613 0.45898 0.46382 0.49137 0.57270 0.83061 RFO step: Lambda=-8.77689599D-08. 1 2 3 0.00258613 0.00000446 0.00000000 0.00000357 0.00000111 0.00000111 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.75859 2.40677 2.60505 2.77400 1.93109 2.68333 2.69511 2.88191 2.66914 2.65667 2.06896 2.66658 2.06631 2.67024 2.06864 2.06932 2.08983 2.08900 2.08055 2.12707 2.08530 2.06920 2.03099 2.26962 1.98233 2.16247 1.98810 2.13209 2.13605 2.02541 2.12159 2.13017 2.08673 2.06510 2.09063 2.09268 2.09986 2.08861 2.09299 2.10157 2.08783 2.08531 2.11000 1.93681 1.93645 1.88144 1.90099 1.90423 1.90339 -0.04217 -3.13113 -3.12177 0.07246 -2.06766 2.09957 0.01657 1.01249 -1.10347 3.09672 3.09292 -0.01147 -0.02292 -3.12731 0.01887 -3.10494 3.13895 0.01514 2.74194 -0.45094 -0.37447 2.71583 -3.11237 0.02317 -0.00455 3.13099 -0.01009 3.13652 3.11275 -0.02383 0.01396 -3.13852 -3.12156 0.00916 -0.00684 -3.13739 3.12971 -0.00084 -0.00005 0.00008 0.00000 -0.00004 -0.00001 0.00004 -0.00005 -0.00002 0.00001 -0.00002 -0.00001 -0.00005 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00005 0.00006 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00005 -0.00007 0.00012 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00001 -0.00003 0.00001 -0.00002 0.00006 0.00004 0.00017 0.00004 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00005 0.00012 0.00000 -0.00014 0.00046 -0.00031 0.00033 -0.00033 0.00001 0.00014 -0.00017 0.00004 -0.00011 -0.00022 0.00033 0.00007 -0.00003 -0.00004 -0.00002 -0.00001 0.00003 -0.00005 0.00000 0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00049 0.00059 -0.00079 -0.00069 0.00003 0.00004 0.00001 0.00130 0.00131 0.00128 0.00044 0.00016 0.00010 -0.00018 -0.00023 -0.00026 0.00008 0.00004 0.00374 0.00366 0.00341 0.00332 -0.00027 -0.00015 0.00000 0.00012 0.00013 0.00007 0.00016 0.00011 -0.00010 0.00000 -0.00023 -0.00013 0.00004 -0.00006 0.00010 0.00000 -0.00029 0.00015 -0.00003 -0.00009 0.00002 0.00003 -0.00009 -0.00005 0.00002 -0.00004 -0.00004 -0.00010 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00006 -0.00004 0.00009 0.00005 -0.00002 -0.00002 0.00012 -0.00004 -0.00007 -0.00002 -0.00004 0.00006 -0.00024 -0.00012 0.00037 0.00002 -0.00006 0.00004 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00011 -0.00006 0.00000 -0.00007 0.00006 -0.00021 0.00021 -0.00006 0.00008 0.00014 0.00017 -0.00008 -0.00002 0.00001 0.00072 0.00009 0.00053 -0.00009 -0.00027 -0.00007 -0.00011 0.00009 0.00057 0.00083 0.00039 0.00065 -0.00044 -0.00057 0.00013 0.00000 0.00022 0.00002 0.00000 -0.00019 -0.00019 -0.00018 -0.00006 -0.00005 0.00002 0.00001 0.00022 0.00020 -0.00018 0.00014 -0.00006 -0.00008 0.00001 0.00009 -0.00005 0.00012 0.00005 -0.00007 -0.00002 -0.00011 0.00001 -0.00005 -0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00011 0.00008 0.00009 -0.00009 0.00043 -0.00034 0.00045 -0.00036 -0.00006 0.00012 -0.00021 0.00009 -0.00035 -0.00034 0.00070 0.00010 -0.00009 0.00000 -0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00005 0.00002 -0.00002 0.00010 -0.00006 -0.00001 -0.00003 0.00055 0.00037 -0.00057 -0.00075 0.00011 0.00018 0.00017 0.00123 0.00130 0.00129 0.00116 0.00025 0.00063 -0.00027 -0.00049 -0.00033 -0.00004 0.00012 0.00432 0.00449 0.00380 0.00397 -0.00071 -0.00071 0.00013 0.00012 0.00034 0.00009 0.00017 -0.00008 -0.00029 -0.00018 -0.00029 -0.00018 0.00006 -0.00005 0.00032 0.00020 3.75841 2.40690 2.60499 2.77392 1.93110 2.68342 2.69506 2.88204 2.66920 2.65660 2.06894 2.66647 2.06632 2.67020 2.06863 2.06932 2.08981 2.08901 2.08057 2.12696 2.08538 2.06929 2.03090 2.27005 1.98200 2.16292 1.98773 2.13203 2.13617 2.02519 2.12168 2.12982 2.08639 2.06580 2.09072 2.09259 2.09985 2.08860 2.09300 2.10158 2.08778 2.08530 2.11005 1.93683 1.93643 1.88154 1.90094 1.90422 1.90335 -0.04162 -3.13076 -3.12234 0.07171 -2.06755 2.09975 0.01675 1.01372 -1.10218 3.09801 3.09409 -0.01121 -0.02228 -3.12758 0.01838 -3.10527 3.13891 0.01527 2.74626 -0.44644 -0.37068 2.71980 -3.11308 0.02245 -0.00442 3.13111 -0.00975 3.13661 3.11291 -0.02391 0.01366 -3.13870 -3.12184 0.00898 -0.00678 -3.13745 3.13003 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000025 0.009298 0.002587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.467881e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 3 4 4 4 5 6 6 8 8 9 9 10 11 11 11 5 7 7 11 16 5 6 7 8 9 12 10 13 10 14 15 17 18 19 1.989 1.2736 1.3785 1.4679 1.0219 1.42 1.4262 1.525 1.4125 1.4058 1.0948 1.4111 1.0934 1.413 1.0947 1.095 1.1059 1.1055 1.101 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 7 11 5 5 6 1 1 4 4 4 9 2 2 3 5 5 10 6 6 10 8 8 9 3 3 3 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 16 16 6 7 7 4 8 8 9 12 12 3 4 4 10 13 13 10 14 14 9 15 15 17 18 19 18 19 19 121.8721 119.4787 118.5566 116.367 130.0395 113.5793 123.9002 113.9095 122.1599 122.3866 116.0472 121.5581 122.0496 119.5607 118.3215 119.7841 119.9019 120.3131 119.6683 119.9197 120.4113 119.6236 119.4792 120.8942 110.9712 110.9502 107.7985 108.919 109.1042 109.056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 16 16 7 7 7 16 16 16 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 4 4 12 12 5 5 13 13 6 6 14 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 7 7 7 7 11 11 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 2 4 2 4 17 18 19 17 18 19 1 8 1 8 9 12 9 12 2 3 2 3 10 13 10 13 10 14 10 14 9 15 9 15 8 15 8 -2.4162 -179.4005 -178.8641 4.1516 -118.4681 120.2962 0.9496 58.0114 -63.2242 177.4292 177.2115 -0.6571 -1.313 -179.1816 1.0811 -177.8998 179.8486 0.8677 157.1018 -25.8367 -21.4557 155.6057 -178.3256 1.3275 -0.2606 179.3924 -0.5782 179.7093 178.3473 -1.3652 0.7996 -179.8238 -178.852 0.5246 -0.392 -179.7595 179.3191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 205.99569999999989 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109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21349 0.78263 1.25013 1.11300 1.31111 0.41082 0.31113 0.51283 0.02441 0.01667 0.01811 1.13244 0.85925 0.97064 0.84240 1.26873 1.03782 1.10496 0.39267 0.36334 0.25332 1.15919 0.83118 0.82652 0.69893 0.95000 1.17564 0.97766 0.13581 0.48139 0.15031 1.17430 0.81387 0.75638 0.39987 0.91546 0.89308 0.82177 -0.02863 -0.22899 0.09383 1.17444 0.81384 0.74091 0.71973 0.90620 0.82698 0.83276 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0 0 0 0 0 0 0 0 205.99569999999989 AuxInfo=1/0/N:11,9,10,6,8,4,5,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19BrO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s4;s4;s2s3s4;s5;s6;s8s9;s3;s6;s8;s9;s10;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.758106 0.000000 3.227799 2.320727 0.000000 3.020376 2.421629 2.494168 0.000000 1.988961 3.746140 3.137425 1.419958 0.000000 4.309851 2.767655 3.691938 1.426192 2.418492 0.000000 3.543633 1.273607 1.378533 1.525043 2.669875 2.469791 0.000000 2.868479 4.876386 4.528963 2.479196 1.412450 2.806417 3.940241 0.000000 4.793551 4.161852 4.928305 2.481596 2.811219 1.405848 3.802834 2.441112 0.000000 4.216783 5.044799 5.269228 2.869301 2.442596 2.437134 4.383777 1.411093 1.413031 0.000000 4.448771 2.834837 1.467937 3.870567 4.595090 4.925941 2.488415 5.992784 6.247162 6.701476 0.000000 5.162863 2.333242 3.868924 2.145701 3.395093 1.094848 2.550892 3.900484 2.187741 3.441060 4.863738 0.000000 2.897647 5.853019 5.233626 3.461886 2.174971 3.899742 4.838042 1.093447 3.435353 2.178151 6.680171 4.993551 0.000000 5.887701 4.771844 5.840541 3.465741 3.905823 2.170239 4.638673 3.436898 1.094676 2.181966 7.082643 2.525010 4.346382 0.000000 5.033792 6.107690 6.348533 3.964271 3.432130 3.435970 5.478206 2.170508 2.187403 1.095039 7.787965 4.359504 2.501891 2.529417 0.000000 2.448517 3.227455 1.021891 2.645177 2.806670 3.989133 2.081121 4.165359 5.041386 5.113594 2.152498 4.402947 4.702852 6.038974 6.144043 0.000000 4.487706 3.593846 2.130691 4.498043 5.018700 5.669040 3.210281 6.429639 6.949401 7.276983 1.105891 5.690647 7.004372 7.838823 8.351127 2.534348 0.000000 4.975393 3.589081 2.130094 4.498712 5.175925 5.501754 3.220169 6.531134 6.788092 7.233635 1.105452 5.422939 7.188820 7.599483 8.299907 2.562612 1.799379 0.000000 5.206717 2.344672 2.086868 4.054525 5.033446 4.869378 2.535396 6.393670 6.259151 6.916714 1.100978 4.576725 7.192598 6.978877 8.010925 3.007016 1.797813 1.796916 0.000000 0.8341117 0.7705778 0.4080517 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= 126 126 126 126 126 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3321 NPrTT= 16711 LenC2= 3181 LenP2D= 11340. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 8.39D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 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= 126 126 126 126 126 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -452.212657473311 -451.949325721255 0.263331752056 -452.263656531809 -0.314330810554 -452.414315192608 -0.150658660798 -452.419188293690 -0.004873101083 -452.423200230855 -0.004011937165 -452.423468136345 -0.000267905489 -452.423507207048 -0.000039070703 -452.423511928180 -0.000004721132 -452.423512502258 -0.000000574078 -452.423512845019 -0.000000342761 -452.423512861927 -0.000000016908 -452.423512863230 -0.000000001303 -452.423512863398 -0.000000000168 -452.423512863405 -0.000000000008 -452.423512863412 -0.000000000007 -452.423512863 16 4.418496498880e+02 -2.146328897544e+03 7.034672124478e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=34153267. IVT= 68499 IEndB= 68499 NGot= 402653184 MDV= 369548430 LenX= 369548430 LenY= 369531860 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.26105857e-01 -2.91618654e-01 -1.20882805e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.004337045 0.033801694 -0.009377893 0.025235433 -0.017645813 0.062486581 0.024287518 -0.018393211 0.009401651 0.011755146 -0.001024608 -0.000070800 -0.000286892 -0.004577684 -0.001229557 -0.000587754 -0.007725931 0.005529506 -0.018642526 0.013174788 -0.059022523 -0.007973591 0.007988463 -0.004016637 -0.003938476 -0.010530103 0.004805688 -0.010332669 0.001516487 -0.001911874 -0.000934875 0.002249941 0.003039787 0.001862548 -0.000049923 0.000533548 -0.000245487 0.002102330 -0.000858299 -0.002024224 -0.002564583 0.000883258 -0.003053315 0.000598489 -0.000515825 -0.006322750 0.001163818 -0.001384351 0.001094604 0.001882095 -0.001936758 0.001107133 -0.001726303 -0.002243106 -0.006662775 -0.000239946 -0.004112394 0.062486581 0.014478944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -452.439962184404 -452.440067233979 -0.000105049574 -452.440066448509 0.000000785470 -452.440067675154 -0.000001226645 -452.440067918255 -0.000000243101 -452.440067967080 -0.000000048825 -452.440067967871 -0.000000000791 -452.440067967935 -0.000000000064 -452.440067967951 -0.000000000016 -452.440067968 9 4.413378982071e+02 -2.125854950532e+03 6.935074662627e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=34153267. IVT= 68499 IEndB= 68499 NGot= 402653184 MDV= 369548430 LenX= 369548430 LenY= 369531860 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= 8128 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 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 -18.732045 -14.030211 -10.008303 -9.983069 -9.945651 -9.933284 -9.930921 -9.927380 -9.924431 -9.923369 -0.946965 -0.844607 -0.811981 -0.762381 -0.710810 -0.684075 -0.648756 -0.576099 -0.561860 -0.536678 -0.498073 -0.453112 -0.438976 -0.416967 -0.405008 -0.397179 -0.390240 -0.367199 -0.364297 -0.344021 -0.333810 -0.329346 -0.321342 -0.292083 -0.272855 -0.246258 -0.235013 -0.216385 -0.208094 -0.081036 -0.068564 -0.058710 0.001918 0.028435 0.041571 0.044773 0.082232 0.088773 0.106136 0.109199 0.125448 0.127266 0.142086 0.153425 0.164527 0.175275 0.191165 0.193267 0.208143 0.235334 0.241030 0.247195 0.256618 0.267208 0.272050 0.284277 0.307224 0.321668 0.337461 0.342271 0.351461 0.365343 0.367190 0.381171 0.382232 0.386047 0.393065 0.415686 0.424376 0.437425 0.442012 0.448255 0.468197 0.484070 0.499684 0.503459 0.548936 0.578024 0.588674 0.595376 0.602964 0.633285 0.678711 0.719766 0.742118 0.771742 0.797161 0.849606 0.879258 0.893792 0.918178 0.939125 0.964752 0.995873 1.013343 1.046402 1.067260 1.097063 1.107878 1.125609 1.163630 1.203923 1.281786 1.354377 1.449665 1.687903 7.979937 22.253944 22.491622 22.544099 22.546008 22.569065 22.644439 22.656553 22.757778 31.479014 41.559245 29.117787 22.045779 15.957397 15.957017 15.954450 15.954819 15.955897 15.958009 15.955448 15.954379 2.429042 2.115026 1.355826 0.895882 1.637672 1.507526 1.560353 1.573717 1.473149 1.606566 1.203386 1.252446 1.394416 1.379433 1.125219 1.398962 1.148093 1.317215 1.258086 1.535199 1.449380 1.420249 1.429801 0.832618 0.864547 1.286312 1.094701 1.965391 2.347755 1.630345 1.479960 1.418641 1.960500 0.469758 0.294678 0.277388 1.466338 1.666545 1.380091 1.245372 1.280793 1.259285 1.034996 1.214570 1.311302 0.974318 1.750202 1.110720 1.071250 1.234071 1.401936 1.413217 1.410027 1.565890 1.372591 1.729392 1.324384 1.984486 1.368083 1.639374 1.625890 1.714014 1.828239 1.833914 1.559695 1.656532 1.838896 1.860255 2.181181 1.610505 2.049564 2.087124 1.538977 2.072660 2.138735 1.562418 2.744488 2.113185 1.856133 2.714327 2.931193 1.950515 2.234623 2.453989 2.321921 2.285438 2.608214 2.852686 2.955436 2.875028 2.876776 2.939901 2.883416 2.933185 2.777525 2.737091 2.623839 2.850534 2.651240 2.704609 2.700732 2.668585 2.701540 3.772128 2.887107 5.145302 3.507876 57.407487 57.407821 57.391861 57.404749 57.393246 57.391366 57.392447 57.381199 80.073194 105.845150 4.413378982071D+02 PT960.400S Mon Mar 5 19:31:38 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O N C C C C C C C C H H H H H H H H 0.035668 -0.225569 -0.386631 0.389069 -0.400857 -0.361336 0.143278 -0.199917 -0.224923 -0.220920 -0.612490 0.269019 0.254997 0.239692 0.241049 0.324421 0.232233 0.227710 0.275508 0.00000 -9.93328 -9.93092 -9.92738 -9.92443 -9.92337 -0.94696 -0.84461 -0.81198 -0.76238 -0.71081 -0.68408 -0.64876 -0.57610 -0.56186 -0.53668 -0.49807 -0.45311 -0.43898 -0.41697 -0.40501 -0.39718 -0.39024 -0.36720 -0.36430 -0.34402 -0.33381 -0.32935 -0.32134 -0.29208 -0.27285 -0.24626 -0.23501 -0.21638 -0.20809 -0.08104 -0.06856 -0.05871 0.00192 0.02844 0.04157 0.04477 0.08223 0.08877 0.10614 0.10920 0.12545 0.12727 0.14209 0.15343 0.16453 0.17527 0.19116 0.19327 0.20814 0.23533 0.24103 0.24720 0.25662 0.26721 0.27205 0.28428 0.30722 0.32167 0.33746 0.34227 0.35146 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21519 0.78548 1.30084 1.08507 1.27709 0.48122 0.31855 0.48897 0.01695 0.01132 0.01624 1.13252 0.85921 0.97108 0.86394 1.27591 1.04427 1.05760 0.43600 0.34516 0.30401 1.15916 0.83118 0.82487 0.70718 0.95610 1.11324 1.04031 0.11150 0.37671 0.24872 1.17437 0.81391 0.75378 0.47329 0.90296 0.87066 0.82422 -0.03169 -0.16729 0.06125 1.17455 0.81385 0.74260 0.73852 0.90037 0.79158 0.81704 0.12086 0.03904 0.20020 1.17442 0.81400 0.75829 0.56405 0.93030 0.87822 0.79099 0.03086 0.18748 0.19733 1.17452 0.81402 0.78748 0.24794 0.89166 0.78397 0.81431 0.07960 0.13901 0.07944 1.17440 0.81408 0.75811 0.50739 0.89510 0.89950 0.81911 -0.02619 0.15049 0.19825 1.17440 0.81415 0.75541 0.52782 0.92300 0.88320 0.80461 0.01898 0.13225 0.19475 1.17444 0.81415 0.75998 0.52247 0.94439 0.86221 0.79159 0.15446 0.03969 0.15851 1.17423 0.81444 0.73196 0.70160 0.75869 0.95910 0.97465 0.07401 0.20632 0.21719 0.50667 0.20398 0.51213 0.23444 0.51436 0.24633 0.51419 0.24534 0.48904 0.21121 0.51062 0.25869 0.51081 0.26016 0.50296 0.21868 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O N C C C C C C C C H H H H H H H H 0.003076 -0.289694 -0.368962 0.324537 -0.338611 -0.325925 0.188052 -0.190240 -0.228561 -0.221869 -0.612191 0.289351 0.253432 0.239309 0.240468 0.299746 0.230686 0.229032 0.278364 0.00000 -5.34535262e-01 2.70925227e-01 -8.93482702e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3587 0.6886 -2.2710 2.7345 -59.5137 -74.8205 -77.1574 5.5667 -6.9069 -0.3448 10.9835 -4.3233 -6.6602 5.5667 -6.9069 -0.3448 -17.7328 -3.5825 58.4947 -14.7936 3.4791 3.8168 -5.0657 3.8535 20.8867 11.5917 -1548.1169 -776.8910 -453.3198 15.7953 -0.8412 21.2067 199.9692 13.7781 226.6528 -425.0385 -380.9922 -199.8660 64.9064 -13.3379 9.6076 0 -452.440068 7.132E-9 4.079E-5 8.1659628,-3.2142605,-4.9517023,4.1387134,-5.1350932,-0.256347 C01 [X(C8H8Br1N1O1)] -0.5345353 0.2709252 -0.8934827 @ -0.000041263 -0.000041636 0.000003184 0.000018304 -0.000059230 0.000057940 0.000083395 -0.000018733 0.000015858 -0.000039270 -0.000086178 0.000088113 0.000057119 0.000102063 -0.000021885 0.000028489 0.000003355 -0.000032678 -0.000082725 0.000111907 -0.000116502 -0.000037017 -0.000054388 0.000011198 0.000011046 0.000022950 0.000005120 0.000032065 0.000016492 -0.000019053 -0.000053999 0.000014473 0.000008165 -0.000004959 0.000009270 -0.000002321 0.000007059 0.000006175 -0.000004123 -0.000001618 0.000002872 -0.000010870 0.000002989 0.000003194 -0.000001061 0.000002236 -0.000012197 0.000003803 0.000002927 -0.000006728 0.000001388 0.000007042 -0.000003377 0.000005583 0.000008179 -0.000010287 0.000008140 205.99569999999989 AuxInfo=1/0/N:11,9,10,6,8,4,5,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19BrO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s4;s4;s2s3s4;s5;s6;s8s9;s3;s6;s8;s9;s10;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000264945 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H8BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.99569999999989 0 1 AuxInfo=1/0/N:11,9,10,6,8,4,5,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19BrO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s4;s4;s2s3s4;s5;s6;s8s9;s3;s6;s8;s9;s10;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8628.inp" -scrdir="/scratch/" chk=000264945-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 000264945 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000123 0.000048 0.031286 0.008179 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.123007e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 538.5695075806 127 291 127 39 39 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.99569999999989 AuxInfo=1/0/N:11,9,10,6,8,4,5,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19BrO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s4;s4;s2s3s4;s5;s6;s8s9;s3;s6;s8;s9;s10;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.758106 0.000000 3.227799 2.320727 0.000000 3.020376 2.421630 2.494168 0.000000 1.988961 3.746140 3.137425 1.419957 0.000000 4.309851 2.767655 3.691938 1.426192 2.418492 0.000000 3.543633 1.273607 1.378533 1.525043 2.669875 2.469790 0.000000 2.868479 4.876386 4.528963 2.479196 1.412451 2.806417 3.940241 0.000000 4.793551 4.161853 4.928305 2.481596 2.811219 1.405849 3.802834 2.441112 0.000000 4.216784 5.044799 5.269228 2.869301 2.442596 2.437135 4.383777 1.411093 1.413031 0.000000 4.448771 2.834837 1.467937 3.870567 4.595090 4.925941 2.488416 5.992784 6.247163 6.701476 0.000000 5.162863 2.333242 3.868924 2.145700 3.395093 1.094847 2.550891 3.900484 2.187741 3.441060 4.863739 0.000000 2.897647 5.853019 5.233626 3.461886 2.174972 3.899742 4.838043 1.093447 3.435353 2.178152 6.680171 4.993551 0.000000 5.887702 4.771844 5.840542 3.465741 3.905823 2.170239 4.638673 3.436898 1.094676 2.181966 7.082643 2.525010 4.346382 0.000000 5.033793 6.107690 6.348534 3.964271 3.432131 3.435971 5.478207 2.170508 2.187403 1.095040 7.787966 4.359505 2.501891 2.529417 0.000000 2.448517 3.227455 1.021892 2.645177 2.806670 3.989133 2.081122 4.165359 5.041386 5.113594 2.152498 4.402946 4.702852 6.038974 6.144043 0.000000 4.487706 3.593846 2.130691 4.498044 5.018700 5.669040 3.210281 6.429639 6.949401 7.276984 1.105891 5.690647 7.004372 7.838823 8.351127 2.534349 0.000000 4.975392 3.589081 2.130093 4.498712 5.175924 5.501753 3.220169 6.531133 6.788092 7.233635 1.105451 5.422939 7.188819 7.599483 8.299907 2.562611 1.799380 0.000000 5.206717 2.344671 2.086868 4.054525 5.033445 4.869377 2.535395 6.393670 6.259151 6.916714 1.100978 4.576724 7.192598 6.978876 8.010925 3.007016 1.797813 1.796916 0.000000 C8H8BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.99569999999989 AuxInfo=1/0/N:11,9,10,6,8,4,5,7,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19BrO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s4;s4;s2s3s4;s5;s6;s8s9;s3;s6;s8;s9;s10;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.8341117 0.7705777 0.4080517 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= 3321 NPrTT= 16711 LenC2= 3181 LenP2D= 11340. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 8.39D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 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= 126 126 126 126 126 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -452.224539027073 -451.532169358711 0.692369668363 -452.152910615700 -0.620741256989 -452.406657148340 -0.253746532641 -452.430771595590 -0.024114447249 -452.437517630159 -0.006746034569 -452.439484383497 -0.001966753338 -452.439924591933 -0.000440208436 -452.440051486604 -0.000126894671 -452.440053598043 -0.000002111439 -452.440058416188 -0.000004818145 -452.440058528986 -0.000000112798 -452.440058550617 -0.000000021631 -452.440058551632 -0.000000001015 -452.440058551719 -0.000000000087 -452.440058551725 -0.000000000006 -452.440058552 16 4.413378797976e+02 -2.125854849513e+03 6.935074035829e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=34153475. IVT= 68707 IEndB= 68707 NGot= 939524096 MDV= 906419134 LenX= 906419134 LenY= 906402564 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523775 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=34090597. 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.72D-15 1.67D-09 XBig12= 2.95D+02 1.02D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.72D-15 1.67D-09 XBig12= 9.60D+01 2.14D+00. 57 vectors produced by pass 2 Test12= 5.72D-15 1.67D-09 XBig12= 7.40D-01 1.38D-01. 57 vectors produced by pass 3 Test12= 5.72D-15 1.67D-09 XBig12= 5.56D-04 2.99D-03. 42 vectors produced by pass 4 Test12= 5.72D-15 1.67D-09 XBig12= 7.30D-08 3.13D-05. 6 vectors produced by pass 5 Test12= 5.72D-15 1.67D-09 XBig12= 1.02D-11 4.93D-07. 1 vectors produced by pass 6 Test12= 5.72D-15 1.67D-09 XBig12= 1.26D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 277 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.440 -12.794 134.830 -0.081 -2.022 50.594 255.792 -24.267 287.862 -3.462 -16.344 79.385 (Enter /mnt/data/applications/G09/g09/l716.exe) PT599S Mon Mar 5 19:34:16 2018 -18.73204 -14.03021 -10.00830 -9.98307 -9.94566 -9.93329 -9.93092 -9.92738 -9.92444 -9.92338 -0.94697 -0.84461 -0.81198 -0.76238 -0.71081 -0.68407 -0.64876 -0.57610 -0.56186 -0.53668 -0.49808 -0.45312 -0.43898 -0.41697 -0.40501 -0.39718 -0.39024 -0.36720 -0.36430 -0.34402 -0.33381 -0.32935 -0.32134 -0.29208 -0.27284 -0.24626 -0.23501 -0.21639 -0.20810 -0.08103 -0.06856 -0.05871 0.00192 0.02841 0.04156 0.04483 0.08222 0.08877 0.10614 0.10919 0.12544 0.12727 0.14210 0.15343 0.16453 0.17531 0.19117 0.19328 0.20814 0.23536 0.24101 0.24723 0.25661 0.26719 0.27202 0.28425 0.30724 0.32166 0.33746 0.34229 0.35145 0.36534 0.36719 0.38116 0.38223 0.38601 0.39305 0.41567 0.42435 0.43742 0.44199 0.44827 0.46821 0.48407 0.49968 0.50346 0.54896 0.57802 0.58869 0.59537 0.60296 0.63329 0.67871 0.71977 0.74216 0.77173 0.79715 0.84962 0.87927 0.89378 0.91819 0.93914 0.96475 0.99588 1.01335 1.04642 1.06726 1.09705 1.10789 1.12560 1.16363 1.20392 1.28179 1.35438 1.44966 1.68789 7.97993 22.25394 22.49162 22.54410 22.54601 22.56906 22.64444 22.65655 22.75778 31.47901 41.55925 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O N C C C C C C C C H H H H H H H H 0.003028 -0.289705 -0.368951 0.324550 -0.338421 -0.326030 0.188027 -0.190272 -0.228533 -0.221889 -0.612139 0.289357 0.253443 0.239292 0.240483 0.299719 0.230684 0.229009 0.278348 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O N C C C C C C C C 0.003028 -0.289705 -0.069232 0.324550 -0.338421 -0.036674 0.188027 0.063171 0.010759 0.018594 0.125902 0.00000 -4.95213310e-01 -7.23697914e-01 6.23074447e-01 1.47440212e+02 -1.27936543e+01 1.34830155e+02 -8.14728994e-02 -2.02187468e+00 5.05943294e+01 -5.5644 -0.0008 -0.0007 -0.0005 2.9249 6.6349 23.6695 81.2214 93.2477 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 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 23.6450 81.1855 93.2468 122.6718 162.6884 204.4843 250.7013 258.6369 342.6084 373.5574 427.5839 469.5409 516.1785 603.2433 628.9572 673.2672 680.4715 741.9824 778.9154 809.4587 882.5785 969.7271 980.5019 1001.2562 1003.6543 1052.1694 1110.3965 1119.8121 1140.5698 1159.9635 1173.6278 1253.2153 1270.3591 1359.9989 1410.9999 1415.6324 1445.6263 1460.7906 1488.1322 1529.1081 1557.3899 1593.5650 1601.1468 2980.5777 3059.6982 3117.3308 3140.4233 3153.5243 3165.8825 3177.2156 3521.0538 5.0486 1.1008 3.4786 4.1484 4.4760 6.4243 4.5060 8.1015 4.6740 6.9985 3.8999 4.4887 4.8488 1.1837 6.2034 5.1097 4.9466 2.5613 1.6132 3.8678 1.3908 1.3789 5.5940 1.3813 5.5502 2.1929 1.8254 1.2954 1.7426 2.4566 1.0599 1.5647 2.1077 7.9896 1.8682 1.3153 2.2475 1.1810 1.0455 1.5541 6.1313 7.2911 6.7024 1.0352 1.1022 1.0981 1.0860 1.0902 1.0950 1.1004 1.0785 0.0017 0.0043 0.0178 0.0368 0.0698 0.1583 0.1669 0.3193 0.3232 0.5754 0.4201 0.5831 0.7612 0.2538 1.4459 1.3646 1.3495 0.8308 0.5767 1.4931 0.6383 0.7640 3.1686 0.8159 3.2940 1.4303 1.3261 0.9570 1.3356 1.9475 0.8601 1.4479 2.0041 8.7067 2.1915 1.5530 2.7673 1.4848 1.3642 2.1410 8.7619 10.9090 10.1238 5.4183 6.0796 6.2874 6.3104 6.3879 6.4663 6.5447 7.8781 10.5068 0.4973 0.1899 3.6061 3.1544 0.6022 0.4868 1.6268 22.7378 5.2854 1.7761 12.7335 2.4477 124.2217 8.3188 17.4090 17.6796 37.6982 47.3777 0.3831 0.9488 2.8565 25.3956 1.5263 42.0010 3.2093 1.0059 0.0980 51.4071 1.2074 1.6876 19.1663 86.7641 5.0676 12.7230 40.3422 36.0405 59.1190 16.6094 139.6141 6.1140 88.9244 130.4059 67.7960 34.2704 1.9563 3.5627 3.8583 6.0383 17.7014 65.6161 35 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.02 -0.02 0.06 -0.01 0.16 0.33 0.05 -0.06 -0.23 0.01 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 -0.02 0.01 0.04 0.06 0.00 0.00 -0.08 -0.01 -0.01 -0.08 -0.01 -0.01 -0.11 0.04 -0.01 -0.21 0.00 0.00 0.01 0.01 0.00 -0.09 -0.01 -0.01 -0.10 -0.01 -0.01 -0.16 0.08 -0.16 -0.45 0.04 0.20 -0.47 0.07 -0.32 -0.24 0.00 0.13 0.09 0.00 0.00 0.01 0.00 0.01 0.04 0.00 -0.01 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.03 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