Gaussian 09 GINC-KIMIK2064 CBGUSER 000278701 EM64L-G09RevD.01 25-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 270.0378999999998 0 1 AuxInfo=1/0/N:16,14,15,12,13,8,11,7,6,5,10,9,1,4,2,3/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;;s5;s5;s5;s4;s1s7s9;s8s9;s6;s6;s12;s13;s14s15;s7;s8;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11644.inp" -scrdir="/scratch/" chk=000278701.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 000278701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 11 12 12 13 13 14 14 15 15 16 10 4 4 9 6 7 8 12 13 10 17 11 18 10 11 19 14 20 15 21 16 22 16 23 24 1.8922 1.2149 1.2149 1.4924 1.4797 1.4111 1.4039 1.4036 1.4037 1.3863 1.092 1.4004 1.092 1.4013 1.3925 1.0915 1.3973 1.0894 1.3972 1.0896 1.3987 1.0895 1.3988 1.0896 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 7 5 5 12 5 5 10 5 5 11 4 4 10 1 1 7 8 8 9 6 6 14 6 6 15 12 12 16 13 13 16 14 14 15 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 9 9 7 8 8 12 13 13 10 17 17 11 18 18 10 11 11 7 9 9 9 19 19 14 20 20 15 21 21 16 22 22 16 23 23 15 24 24 126.1644 116.9141 116.9134 119.5367 120.1108 120.3525 120.0221 120.0053 119.9726 118.4758 120.4121 121.1107 120.8326 119.642 119.5239 115.3649 123.4197 121.2154 125.2336 113.8756 120.8908 118.2328 120.7258 121.0413 119.8444 120.0851 120.0683 119.8439 120.0835 120.071 120.1761 119.8402 119.9837 120.1768 119.8368 119.9864 119.9855 120.0095 120.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 8 8 6 6 8 8 6 6 7 7 5 5 13 13 5 5 12 12 5 5 17 17 5 5 18 18 4 4 11 11 4 4 10 10 6 6 20 20 6 6 21 21 12 12 22 22 13 13 23 23 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 10 11 10 11 12 13 12 13 10 17 10 17 11 18 11 18 14 20 14 20 15 21 15 21 1 9 1 9 9 19 9 19 1 7 1 7 8 19 8 19 16 22 16 22 16 23 16 23 15 24 15 24 14 24 14 24 -90.7186 89.2721 90.2531 -89.7561 122.045 -57.9533 -57.9849 122.0168 179.9714 -0.4623 0.0014 179.5676 -179.8635 -0.3072 0.1064 179.6627 -179.8996 -0.4397 0.0987 179.5586 -179.8415 -0.2969 0.1602 179.7048 179.8947 -0.0955 0.3316 -179.6586 -0.117 179.8227 -179.6738 0.2659 0.0846 -179.9242 -179.9064 0.0848 -179.9674 0.0931 0.0228 -179.9167 -0.2498 179.7261 -179.7097 0.2661 -0.2691 179.7581 -179.8138 0.2135 0.1417 -179.8832 -179.8341 0.1409 0.119 -179.8561 -179.9084 0.1166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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 24 24 24 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= 6216 NPrTT= 31971 LenC2= 5616 LenP2D= 19179. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 5.77D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00639 0.01467 0.01709 0.01760 0.01876 0.01985 0.02061 0.02067 0.02072 0.02090 0.02100 0.02106 0.02111 0.02111 0.02117 0.02132 0.02144 0.02215 0.02440 0.08570 0.13816 0.15353 0.15868 0.15928 0.16000 0.16000 0.16003 0.16064 0.19104 0.20527 0.21785 0.21987 0.22038 0.22726 0.23445 0.23942 0.24843 0.25477 0.25648 0.27382 0.32416 0.34498 0.34527 0.34688 0.34790 0.34863 0.34867 0.34885 0.34920 0.35376 0.36895 0.41568 0.41658 0.41947 0.42483 0.43005 0.45305 0.45373 0.45879 0.46283 0.46361 0.47040 0.51759 0.71111 0.97126 RFO step: Lambda=-1.15101549D-07. 1 2 0.00081852 0.00000041 0.00000062 0.00000055 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 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 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 3.68446 2.44674 2.43283 2.80109 2.81284 2.68591 2.69006 2.68874 2.68853 2.66304 2.06634 2.64791 2.06729 2.68202 2.67738 2.06614 2.66520 2.07066 2.66495 2.07092 2.67286 2.06996 2.67276 2.06989 2.06987 2.16703 2.04077 2.07505 2.10457 2.11858 2.06000 2.10685 2.11002 2.06632 2.12525 2.08788 2.06941 2.10681 2.09411 2.08179 2.16757 2.02739 2.08820 2.03180 2.16901 2.08038 2.10534 2.12022 2.05755 2.10825 2.09087 2.08346 2.10855 2.09078 2.08324 2.09857 2.08937 2.09520 2.09844 2.08943 2.09528 2.08623 2.09844 2.09851 -2.67148 0.47853 0.49690 -2.63627 2.58055 -0.56320 -0.55213 2.58731 3.12612 -0.05447 -0.02409 3.07850 3.14043 -0.03484 0.00753 3.11544 -3.14061 -0.03692 0.00308 3.10677 -3.13979 -0.03604 -0.00030 3.10345 3.09301 0.01628 -0.00999 -3.08672 0.01654 -3.13885 -3.09161 0.03619 0.08726 -3.12464 -3.06303 0.00825 3.10900 -0.01927 -0.02457 3.13034 -0.00339 3.12891 -3.10724 0.02506 -0.00219 3.13020 -3.10610 0.02629 0.00085 -3.14039 -3.13142 0.01053 0.00192 -3.14003 -3.13044 0.01080 -0.00002 -0.00001 -0.00010 0.00003 0.00001 -0.00005 0.00002 0.00000 -0.00001 0.00005 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00002 0.00008 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00006 -0.00006 0.00000 -0.00009 0.00010 -0.00001 0.00001 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 0.00001 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00004 0.00000 0.00011 -0.00003 -0.00008 0.00005 -0.00001 -0.00001 0.00009 0.00000 -0.00008 0.00000 0.00003 0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00007 -0.00005 -0.00001 -0.00006 0.00004 0.00003 0.00002 0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00003 0.00010 -0.00007 -0.00025 0.00025 0.00001 0.00005 0.00007 -0.00012 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00076 -0.00084 -0.00085 -0.00093 -0.00006 -0.00001 -0.00012 -0.00007 0.00016 0.00028 0.00022 0.00034 -0.00006 0.00000 -0.00012 -0.00006 0.00003 0.00005 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00006 0.00013 -0.00008 0.00001 -0.00020 -0.00011 -0.00020 -0.00017 -0.00026 -0.00044 -0.00023 -0.00036 -0.00015 0.00032 0.00041 0.00025 0.00034 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00005 -0.00005 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00022 -0.00004 -0.00015 -0.00003 0.00008 -0.00011 0.00007 0.00005 -0.00001 0.00010 -0.00001 -0.00003 0.00000 -0.00013 0.00001 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00025 -0.00006 0.00031 0.00014 -0.00014 -0.00001 -0.00003 0.00005 -0.00003 0.00002 0.00013 -0.00016 -0.00002 -0.00014 0.00015 0.00018 -0.00022 0.00004 -0.00026 0.00029 -0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00005 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00003 0.00002 0.00001 -0.00003 0.00049 0.00011 0.00034 -0.00004 0.00002 -0.00010 0.00011 -0.00001 0.00005 -0.00006 -0.00004 -0.00015 -0.00032 -0.00062 -0.00023 -0.00053 -0.00002 -0.00018 0.00010 -0.00006 0.00006 -0.00006 -0.00006 -0.00018 0.00032 0.00038 0.00042 0.00048 0.00016 0.00055 0.00046 0.00086 -0.00075 -0.00083 -0.00036 -0.00044 0.00054 0.00016 0.00018 -0.00020 -0.00008 0.00003 0.00007 0.00019 0.00000 0.00001 0.00013 0.00013 0.00003 0.00012 -0.00009 0.00000 0.00001 -0.00008 0.00001 -0.00008 -0.00010 0.00000 -0.00015 0.00008 0.00005 -0.00019 0.00012 0.00004 -0.00002 0.00020 -0.00001 -0.00011 0.00000 -0.00010 0.00007 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00026 -0.00007 0.00034 0.00021 -0.00019 -0.00002 -0.00009 0.00009 0.00000 0.00004 0.00015 -0.00019 0.00000 -0.00014 0.00014 0.00015 -0.00012 -0.00002 -0.00051 0.00054 -0.00003 0.00004 0.00006 -0.00010 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00003 0.00002 0.00001 -0.00003 -0.00027 -0.00073 -0.00051 -0.00097 -0.00004 -0.00012 -0.00001 -0.00008 0.00021 0.00022 0.00018 0.00019 -0.00039 -0.00063 -0.00035 -0.00059 0.00001 -0.00013 0.00008 -0.00006 0.00004 -0.00005 -0.00003 -0.00012 0.00045 0.00029 0.00043 0.00028 0.00005 0.00035 0.00030 0.00059 -0.00119 -0.00107 -0.00071 -0.00059 0.00087 0.00058 0.00043 0.00014 -0.00008 0.00002 0.00005 0.00015 -0.00001 -0.00001 0.00008 0.00008 0.00003 0.00011 -0.00006 0.00001 0.00001 -0.00006 0.00001 -0.00007 3.68436 2.44674 2.43268 2.80117 2.81289 2.68572 2.69018 2.68878 2.68851 2.66324 2.06632 2.64780 2.06729 2.68191 2.67745 2.06611 2.66518 2.07064 2.66494 2.07091 2.67287 2.06996 2.67274 2.06990 2.06987 2.16677 2.04069 2.07539 2.10478 2.11839 2.05998 2.10676 2.11011 2.06632 2.12529 2.08804 2.06922 2.10681 2.09397 2.08192 2.16772 2.02727 2.08817 2.03130 2.16955 2.08036 2.10538 2.12028 2.05745 2.10824 2.09085 2.08348 2.10856 2.09080 2.08320 2.09856 2.08940 2.09519 2.09843 2.08947 2.09525 2.08625 2.09845 2.09848 -2.67175 0.47780 0.49639 -2.63724 2.58050 -0.56331 -0.55214 2.58723 3.12633 -0.05425 -0.02392 3.07869 3.14005 -0.03547 0.00718 3.11485 -3.14060 -0.03705 0.00316 3.10672 -3.13975 -0.03609 -0.00033 3.10333 3.09345 0.01657 -0.00956 -3.08644 0.01659 -3.13850 -3.09131 0.03678 0.08607 -3.12571 -3.06375 0.00766 3.10987 -0.01870 -0.02415 3.13047 -0.00347 3.12893 -3.10718 0.02521 -0.00221 3.13019 -3.10602 0.02637 0.00088 -3.14028 -3.13148 0.01054 0.00193 -3.14009 -3.13043 0.01073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000022 0.004725 0.000818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.562873e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 11 12 12 13 13 14 14 15 15 16 10 4 4 9 6 7 8 12 13 10 17 11 18 10 11 19 14 20 15 21 16 22 16 23 24 1.9497 1.2948 1.2874 1.4823 1.4885 1.4213 1.4235 1.4228 1.4227 1.4092 1.0935 1.4012 1.094 1.4193 1.4168 1.0934 1.4104 1.0957 1.4102 1.0959 1.4144 1.0954 1.4144 1.0953 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 7 5 5 12 5 5 10 5 5 11 4 4 10 1 1 7 8 8 9 6 6 14 6 6 15 12 12 16 13 13 16 14 14 15 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 9 9 7 8 8 12 13 13 10 17 17 11 18 18 10 11 11 7 9 9 9 19 19 14 20 20 15 21 21 16 22 22 16 23 23 15 24 24 124.1619 116.9272 118.8915 120.583 121.3857 118.0294 120.7134 120.8951 118.3915 121.7677 119.6269 118.5687 120.7111 119.9836 119.2775 124.1926 116.1609 119.6448 116.4137 124.2752 119.1971 120.6271 121.4797 117.8887 120.7936 119.7979 119.3733 120.8113 119.793 119.3607 120.2393 119.7122 120.0463 120.2317 119.7155 120.0506 119.5322 120.2319 120.2359 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 7 7 8 8 6 6 8 8 6 6 7 7 5 5 13 13 5 5 12 12 5 5 17 17 5 5 18 18 4 4 11 11 4 4 10 10 6 6 20 20 6 6 21 21 12 12 22 22 13 13 23 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 10 11 10 11 12 13 12 13 10 17 10 17 11 18 11 18 14 20 14 20 15 21 15 21 1 9 1 9 9 19 9 19 1 7 1 7 8 19 8 19 16 22 16 22 16 23 16 23 15 24 15 24 14 24 14 -153.0647 27.4179 28.4705 -151.0469 147.8545 -32.2688 -31.6347 148.242 179.1135 -3.1209 -1.3805 176.3852 179.9335 -1.9963 0.4316 178.5018 -179.9437 -2.1154 0.1765 178.0049 -179.8965 -2.065 -0.017 177.8146 177.2161 0.9325 -0.5724 -176.856 0.9476 -179.843 -177.1361 2.0733 4.9997 -179.0287 -175.4987 0.4729 178.1329 -1.1043 -1.4078 179.355 -0.194 179.2734 -178.0315 1.4359 -0.1257 179.347 -177.9665 1.5062 0.0487 -179.9309 -179.4169 0.6035 0.1099 -179.9105 -179.3611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.0378999999998 AuxInfo=1/0/N:16,14,15,12,13,8,11,7,6,5,10,9,1,4,2,3/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;;s5;s5;s5;s4;s1s7s9;s8s9;s6;s6;s12;s13;s14s15;s7;s8;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.241687 0.000000 3.236066 2.166544 0.000000 2.832290 1.214890 1.214906 0.000000 4.205732 4.938235 4.937337 4.267833 0.000000 5.417867 6.390090 6.388458 5.747246 1.479732 0.000000 2.920426 4.399364 4.395788 3.744025 1.411061 2.497875 0.000000 4.666142 4.459747 4.462213 3.797966 1.403897 2.498975 2.442146 0.000000 2.773128 2.311819 2.311825 1.492370 2.778792 4.258512 2.424921 2.396958 0.000000 1.892163 3.129604 3.126044 2.445905 2.403832 3.758829 1.386336 2.781473 1.401282 0.000000 4.108372 3.222495 3.225796 2.540782 2.438729 3.790183 2.834730 1.400414 1.392550 2.434213 0.000000 6.435154 7.042551 7.351822 6.573828 2.497605 1.403599 3.584421 3.117314 5.106396 4.759461 4.448393 0.000000 5.863656 7.327712 7.013530 6.551716 2.497455 1.403670 3.111266 3.584217 5.108289 4.421221 4.790608 2.430830 0.000000 7.640394 8.432325 8.690998 7.948382 3.778551 2.423714 4.777170 4.442429 6.471479 6.041474 5.806807 1.397260 2.800198 0.000000 7.169048 8.671471 8.407389 7.930161 3.778397 2.423711 4.435641 4.779300 6.472894 5.780584 6.071064 2.800189 1.397193 2.422570 0.000000 7.962176 9.160770 9.158184 8.545819 4.278598 2.798867 5.123640 5.128603 7.057367 6.473028 6.500897 2.423559 2.423556 1.398747 1.398801 0.000000 3.102841 5.206943 5.204573 4.608928 2.177947 2.715419 1.091961 3.432546 3.420119 2.163025 3.926672 3.797031 2.973699 4.780688 4.161629 4.932162 0.000000 5.757501 5.306236 5.307652 4.692596 2.163266 2.706626 3.428450 1.091970 3.389011 3.873395 2.158867 2.970022 3.789548 4.160427 4.775925 4.929835 4.330619 0.000000 4.935250 3.346254 3.351142 2.794615 3.430037 4.668885 3.926182 2.171255 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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 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 -18.81334 -18.81332 -14.23469 -9.98513 -9.98040 -9.94720 -9.94589 -9.94079 -9.93566 -9.93092 -9.91931 -9.91916 -9.91856 -9.91843 -9.91768 -1.18916 -1.01940 -0.84928 -0.80708 -0.78185 -0.75812 -0.70539 -0.70317 -0.69466 -0.64311 -0.59432 -0.56969 -0.56314 -0.53879 -0.51430 -0.50689 -0.49199 -0.45965 -0.45037 -0.44629 -0.42837 -0.42141 -0.41291 -0.40815 -0.39243 -0.37945 -0.37280 -0.35027 -0.34050 -0.31987 -0.31849 -0.30607 -0.28754 -0.28214 -0.27206 -0.26609 -0.25128 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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 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 N 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 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 1.21473 0.79631 1.18783 1.13347 1.35636 0.34849 0.30282 0.51861 0.02351 0.01868 0.01932 1.13264 0.85886 0.98844 0.89715 1.28645 1.02921 1.02216 0.37092 0.33188 0.21239 1.13264 0.85886 0.98845 0.89713 1.29103 1.02968 1.01711 0.37385 0.33250 0.20874 1.15950 0.83057 0.89616 0.58936 1.03011 0.98575 0.96612 0.19237 0.30707 0.08382 1.17435 0.81383 0.75787 0.43905 0.92454 0.91543 0.77112 -0.11763 -0.24564 0.21868 1.17431 0.81385 0.75440 0.42578 0.90599 0.80725 0.91078 -0.13262 0.18921 -0.16757 1.17434 0.81393 0.75197 0.54719 0.90812 0.94538 0.78285 0.06687 0.17468 0.20973 1.17435 0.81400 0.75208 0.55244 0.92159 0.93378 0.77287 0.09632 0.14648 0.23501 1.17432 0.81388 0.76648 0.29049 0.78181 0.94286 0.87057 -0.03676 -0.28841 0.15951 1.17440 0.81389 0.74010 0.72762 0.91705 0.83455 0.83192 0.08858 -0.01732 0.28013 1.17434 0.81406 0.75329 0.53925 0.93019 0.92939 0.77421 0.05191 0.13725 0.22831 1.17436 0.81399 0.75295 0.54182 0.92919 0.78577 0.91284 0.07881 0.23698 0.17902 1.17436 0.81399 0.75284 0.54309 0.93160 0.78391 0.91249 0.08137 0.23073 0.17713 1.17439 0.81412 0.75648 0.51091 0.92673 0.77695 0.91640 0.02066 0.21793 0.10750 1.17439 0.81411 0.75641 0.51173 0.92602 0.77743 0.91664 0.01165 0.22609 0.10971 1.17439 0.81414 0.75645 0.52206 0.94658 0.77671 0.89568 0.14780 0.20656 -0.00292 0.51077 0.21337 0.51433 0.22098 0.51178 0.22588 0.51801 0.22900 0.51787 0.22907 0.51840 0.24656 0.51834 0.24633 0.51837 0.24416 -5.4391 1.0536 0.2243 5.5447 -111.5819 -95.5562 -101.3876 1.7928 0.2938 5.3961 -8.7400 7.2857 1.4543 1.7928 0.2938 5.3961 -230.4612 71.5254 19.2798 0.4791 13.7475 7.6876 -51.8463 19.5608 8.3170 -5.3027 -5617.7088 -838.9985 -418.6456 169.0765 44.8454 194.7597 -95.8773 55.7601 -94.2980 -1052.7954 -1007.0075 -224.1731 31.3399 20.1224 62.3654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.0378999999998 AuxInfo=1/0/N:16,14,15,12,13,8,11,7,6,5,10,9,1,4,2,3/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;;s5;s5;s5;s4;s1s7s9;s8s9;s6;s6;s12;s13;s14s15;s7;s8;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.571650 0.000000 3.038855 2.281623 0.000000 3.374576 1.294758 1.287399 0.000000 4.227801 5.010644 5.113003 4.329294 0.000000 5.377196 6.464449 6.575838 5.817546 1.488492 0.000000 2.869127 4.780840 4.336886 3.830739 1.421322 2.527562 0.000000 4.777952 4.144658 4.783213 3.765918 1.423518 2.539496 2.438880 0.000000 2.988733 2.368917 2.387154 1.482272 2.850087 4.338512 2.439576 2.448167 0.000000 1.949730 3.652704 2.956877 2.564359 2.472870 3.831119 1.409222 2.832949 1.419263 0.000000 4.292271 2.756318 3.583748 2.460959 2.455033 3.823732 2.807506 1.401215 1.416810 2.451703 0.000000 6.600241 7.077688 7.570446 6.652135 2.530490 1.422818 3.763241 3.030350 5.218662 4.958130 4.407249 0.000000 5.595677 7.485129 7.220349 6.666140 2.532674 1.422708 3.019557 3.775443 5.206098 4.402323 4.943731 2.444084 0.000000 7.757105 8.487598 8.925268 8.043782 3.826977 2.463365 4.944361 4.417465 6.596642 6.232314 5.805773 1.410361 2.821624 0.000000 6.923290 8.830058 8.630213 8.055260 3.828417 2.463373 4.405314 4.957846 6.586648 5.800269 6.222430 2.821877 1.410233 2.444001 0.000000 7.903172 9.279264 9.400772 8.668373 4.339582 2.851091 5.209564 5.223193 7.189569 6.592569 6.591145 2.449275 2.449023 1.414418 1.414362 0.000000 2.907704 5.739834 5.037849 4.715722 2.180000 2.739920 1.093457 3.433297 3.423594 2.157623 3.899868 4.048412 2.748477 5.014696 4.039800 5.017554 0.000000 5.871763 4.783306 5.701267 4.618589 2.186244 2.764646 3.436353 1.093963 3.433026 3.926414 2.158572 2.767496 4.078418 4.063363 5.047482 5.047881 4.347831 0.000000 5.143894 2.398607 3.814863 2.607390 3.454734 4.718175 3.900466 2.181482 2.156839 3.428901 1.093356 5.096900 5.903891 6.473091 7.125299 7.375162 4.992553 2.507480 0.000000 6.796637 6.612159 7.423894 6.378307 2.747629 2.185080 4.056932 2.757155 5.037184 5.042574 4.044441 1.095745 3.440811 2.169285 3.917215 3.437089 4.550881 2.270273 4.562178 0.000000 4.960337 7.366033 6.773556 6.403280 2.751210 2.185041 2.750523 4.067462 5.013905 4.031357 5.020370 3.440882 1.095881 3.917062 2.169146 3.436898 2.267482 4.579818 6.038945 4.353357 0.000000 8.694369 9.081559 9.724875 8.763385 4.701657 3.451918 5.886156 5.081543 7.357048 7.115734 6.446535 2.172645 3.916956 1.095377 3.438423 2.179890 6.018581 4.554270 6.992168 2.490855 5.012438 0.000000 7.340875 9.644261 9.238850 8.781813 4.703655 3.451861 5.070408 5.899599 7.341007 6.435316 7.102391 3.917169 2.172535 3.438424 1.095341 2.179856 4.535681 6.053010 8.038464 5.012554 2.490632 4.346586 0.000000 8.925751 10.365931 10.489820 9.763642 5.434908 3.946417 6.279629 6.293513 8.284888 7.670882 7.670669 3.442149 3.441947 2.181837 2.181830 1.095326 6.023740 6.054545 8.429758 4.340531 4.340378 2.514391 2.514456 0.000000 0.7801247 0.2062617 0.1667011 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6216 NPrTT= 31971 LenC2= 5603 LenP2D= 19058. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 5.06D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -679.333257845757 -678.943161002155 0.390096843602 -677.737886765328 1.205274236827 -679.494141112749 -1.756254347421 -679.668552137711 -0.174411024963 -679.674259761931 -0.005707624219 -679.678092512252 -0.003832750321 -679.680098413322 -0.002005901070 -679.680421548870 -0.000323135548 -679.680492584246 -0.000071035376 -679.680508797613 -0.000016213367 -679.680516973660 -0.000008176047 -679.680517714928 -0.000000741268 -679.680517779350 -0.000000064422 -679.680517783884 -0.000000004534 -679.680517784899 -0.000000001015 -679.680517784946 -0.000000000047 -679.680517784977 -0.000000000030 -679.680517785 18 6.686123663219e+02 -3.470331602642e+03 1.176361011130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020877. IVT= 114709 IEndB= 114709 NGot= 402653184 MDV= 278452095 LenX= 278452095 LenY= 278420325 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.13990210e+00 4.14532582e-01 8.82348397e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.002686394 -0.034088553 -0.006197644 0.044068625 -0.015228325 0.088130117 0.042914172 0.017190415 -0.088324204 -0.074088929 0.017910229 0.003756754 -0.007445206 -0.002845861 -0.000407923 0.009566538 0.000458804 -0.000138304 -0.005738039 -0.004875336 -0.003236845 -0.001031653 0.007930208 0.004004560 -0.003648727 -0.002946530 -0.000445800 0.008268992 0.007779960 0.000896657 0.006830680 0.008457412 0.001948669 0.001097312 0.004785957 0.005089464 0.001654513 -0.004787817 -0.004971927 -0.005557254 0.003547451 0.008767691 -0.005031622 -0.004137022 -0.008943350 -0.011333013 -0.000659767 -0.000108234 -0.000379334 -0.000959961 0.000212961 -0.001229282 0.001073349 -0.000187569 0.001563733 0.001529267 0.000079473 0.002671659 0.000957519 0.003302804 0.002744533 -0.000604101 -0.003240162 -0.002221715 0.000953478 0.003425363 -0.002026161 -0.001183293 -0.003393594 -0.004336216 -0.000257485 -0.000018958 0.088324204 0.019740972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -679.709850118586 -679.709885710002 -0.000035591417 -679.709883798031 0.000001911972 -679.709885849310 -0.000002051280 -679.709885983286 -0.000000133976 -679.709886025094 -0.000000041808 -679.709886027985 -0.000000002891 -679.709886028091 -0.000000000106 -679.709886028108 -0.000000000017 -679.709886028124 -0.000000000016 -679.709886028 10 6.676178695810e+02 -3.436887098581e+03 1.160346488954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020877. IVT= 114709 IEndB= 114709 NGot= 402653184 MDV= 278452095 LenX= 278452095 LenY= 278420325 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= 15753 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 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 -18.805246 -18.802299 -14.215640 -9.998915 -9.991593 -9.959545 -9.949620 -9.946490 -9.944123 -9.941902 -9.930191 -9.929959 -9.929155 -9.928713 -9.928548 -1.113531 -0.957677 -0.839988 -0.804048 -0.773796 -0.758804 -0.706063 -0.703680 -0.695934 -0.645589 -0.593797 -0.575880 -0.561886 -0.541803 -0.504198 -0.488304 -0.477921 -0.460657 -0.450594 -0.435704 -0.426504 -0.418622 -0.415042 -0.408300 -0.395325 -0.376750 -0.373553 -0.350083 -0.345785 -0.328555 -0.320756 -0.303601 -0.284033 -0.280108 -0.266166 -0.255001 -0.249488 -0.246072 -0.238211 -0.230187 -0.141121 -0.084995 -0.077582 -0.066802 -0.059357 -0.034214 0.040524 0.043552 0.047982 0.059895 0.063093 0.080906 0.087976 0.094981 0.114676 0.119738 0.125937 0.131297 0.136574 0.158890 0.165720 0.167431 0.182746 0.195354 0.196829 0.208739 0.212634 0.216664 0.242600 0.255543 0.265578 0.266079 0.269654 0.294126 0.305231 0.311051 0.315743 0.320566 0.332199 0.337739 0.343669 0.348199 0.350829 0.353994 0.363717 0.366629 0.367186 0.373376 0.375856 0.390380 0.403632 0.409367 0.419522 0.433404 0.435348 0.439804 0.443237 0.461854 0.472960 0.478472 0.484901 0.496856 0.507178 0.519643 0.541903 0.561321 0.579818 0.588568 0.591958 0.600715 0.609818 0.619075 0.628945 0.645889 0.650362 0.701278 0.712110 0.733784 0.759236 0.773174 0.791027 0.835487 0.840428 0.876802 0.877910 0.908323 0.912934 0.935675 0.960422 0.975802 1.006833 1.031908 1.036562 1.058689 1.111765 1.152144 1.174448 1.192342 1.238433 1.290549 1.301277 1.348848 1.407018 1.464339 1.547321 1.712280 7.934472 22.226653 22.398130 22.505416 22.531759 22.539109 22.588122 22.605342 22.656192 22.678289 22.683985 22.742497 22.763866 31.331348 41.448507 41.538461 29.116596 29.116904 22.047024 15.956726 15.954373 15.954101 15.953826 15.953205 15.954184 15.953921 15.954386 15.954545 15.955693 15.955824 15.955943 2.495529 2.818174 1.476981 1.477731 0.961217 1.730774 1.649409 1.533734 1.586297 1.905866 1.437105 1.761120 1.504593 1.528675 1.563971 1.766603 1.580891 1.840951 1.404251 2.122345 1.355213 1.355006 1.430055 1.153009 1.177183 1.122203 1.394103 1.119195 1.185030 1.461286 1.369438 0.945283 1.331620 1.438657 2.219077 2.082894 1.150823 1.114233 1.641461 1.879700 2.425895 1.705762 1.423407 1.510455 1.402763 1.652653 0.419443 0.857024 0.712221 1.736566 1.934142 1.213614 1.752371 1.546614 1.161699 1.278307 1.321581 1.230331 1.914546 1.594467 1.839274 1.747647 1.524951 1.057182 1.084291 1.839765 1.916089 1.508377 1.232219 1.313715 1.726605 1.632731 1.566781 1.420571 1.444247 1.484057 1.487778 1.450110 1.475259 1.464198 1.697673 1.776019 1.921596 1.852417 1.748694 1.733567 1.802839 2.205282 1.898655 1.549683 1.785420 2.001123 2.111348 1.590910 1.867532 1.825234 1.580637 1.550086 1.552862 2.232256 2.049623 1.935717 1.758379 1.921429 2.228556 2.584934 2.548973 2.740516 2.388224 2.004672 3.392472 2.251356 2.307605 1.903732 2.507331 2.711665 2.339266 2.488652 2.256578 2.066700 2.136002 2.221136 2.268180 2.789649 2.778924 2.811733 2.972895 2.932777 2.894681 2.921856 3.119979 3.034566 3.016088 2.990383 2.580189 2.530973 3.031539 2.648986 2.715706 2.692132 2.729213 3.840849 2.946868 2.891502 4.941584 5.336005 3.510941 57.406209 57.405291 57.410324 57.407001 57.404032 57.402211 57.395852 57.396706 57.394341 57.397153 57.383942 57.376561 80.066401 105.851826 105.839715 6.676178695810D+02 PT3486.100S 2018-03-25T04:47:43.000+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 Br O O N C C C C C C C C C C C C H H H H H H H H 0.079870 -0.130094 -0.129982 -0.040811 0.348397 0.318621 -0.375049 -0.398932 0.525251 -0.390907 -0.332198 -0.405716 -0.401499 -0.222084 -0.224195 -0.237455 0.275858 0.264694 0.262343 0.252988 0.253056 0.235043 0.235329 0.237473 0.00000 -9.95955 -9.94962 -9.94649 -9.94412 -9.94190 -9.93019 -9.92996 -9.92915 -9.92871 -9.92855 -1.11353 -0.95768 -0.83999 -0.80405 -0.77380 -0.75880 -0.70606 -0.70368 -0.69593 -0.64559 -0.59380 -0.57588 -0.56189 -0.54180 -0.50420 -0.48830 -0.47792 -0.46066 -0.45059 -0.43570 -0.42650 -0.41862 -0.41504 -0.40830 -0.39532 -0.37675 -0.37355 -0.35008 -0.34579 -0.32855 -0.32076 -0.30360 -0.28403 -0.28011 -0.26617 -0.25500 -0.24949 -0.24607 -0.23821 -0.23019 -0.14112 -0.08499 -0.07758 -0.06680 -0.05936 -0.03421 0.04052 0.04355 0.04798 0.05989 0.06309 0.08091 0.08798 0.09498 0.11468 0.11974 0.12594 0.13130 0.13657 0.15889 0.16572 0.16743 0.18275 0.19535 0.19683 0.20874 0.21263 0.21666 0.24260 0.25554 0.26558 0.26608 0.26965 0.29413 0.30523 0.31105 0.31574 0.32057 0.33220 0.33774 0.34367 0.34820 0.35083 0.35399 0.36372 0.36663 0.36719 0.37338 0.37586 0.39038 0.40363 0.40937 0.41952 0.43340 0.43535 0.43980 0.44324 0.46185 0.47296 0.47847 0.48490 0.49686 0.50718 0.51964 0.54190 0.56132 0.57982 0.58857 0.59196 0.60072 0.60982 0.61907 0.62894 0.64589 0.65036 0.70128 0.71211 0.73378 0.75924 0.77317 0.79103 0.83549 0.84043 0.87680 0.87791 0.90832 0.91293 0.93567 0.96042 0.97580 1.00683 1.03191 1.03656 1.05869 1.11177 1.15214 1.17445 1.19234 1.23843 1.29055 1.30128 1.34885 1.40702 1.46434 1.54732 1.71228 7.93447 22.22665 22.39813 22.50542 22.53176 22.53911 22.58812 22.60534 22.65619 22.67829 22.68399 22.74250 22.76387 31.33135 41.44851 41.53846 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 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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 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 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 N 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 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 1.21651 0.79079 1.30343 1.04054 1.30325 0.44119 0.27055 0.49275 0.02297 0.01632 0.01817 1.13277 0.85882 0.99176 0.93135 1.29956 0.98934 0.99410 0.41632 0.30637 0.28300 1.13279 0.85878 0.99386 0.93556 1.22454 1.05416 1.00034 0.36569 0.33338 0.27905 1.15966 0.83050 0.89299 0.64807 0.99718 0.96277 0.95023 0.17562 0.23251 0.13988 1.17441 0.81381 0.76060 0.45679 0.91866 0.88809 0.77933 -0.11477 -0.21879 0.15280 1.17435 0.81388 0.75388 0.44887 0.89739 0.82442 0.88204 -0.12618 0.13021 -0.13180 1.17436 0.81393 0.75111 0.56183 0.89979 0.92239 0.79983 0.03420 0.17185 0.21154 1.17436 0.81400 0.74994 0.57170 0.92315 0.90615 0.79210 0.09032 0.13943 0.22415 1.17435 0.81396 0.76221 0.37185 0.78207 0.91836 0.87950 -0.05725 -0.23684 0.08707 1.17449 0.81390 0.73598 0.77065 0.90990 0.81400 0.80575 0.15843 -0.00674 0.21496 1.17439 0.81399 0.75578 0.56995 0.93561 0.90254 0.77434 0.09008 0.14898 0.19252 1.17439 0.81401 0.75215 0.56132 0.92474 0.80249 0.88351 0.07084 0.22567 0.17197 1.17439 0.81401 0.75224 0.56189 0.92743 0.79993 0.88355 0.07802 0.21871 0.16792 1.17442 0.81412 0.75549 0.53035 0.92033 0.80179 0.88216 0.02728 0.19395 0.13254 1.17442 0.81412 0.75558 0.53011 0.91876 0.80278 0.88273 0.01425 0.20426 0.13581 1.17443 0.81415 0.75757 0.53451 0.94325 0.79347 0.86120 0.14671 0.16498 0.04190 0.51157 0.22044 0.51422 0.23166 0.50616 0.20862 0.51633 0.24369 0.51610 0.24171 0.51525 0.25174 0.51519 0.25126 0.51502 0.24811 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 Br O O N C C C C C C C C C C C C H H H H H H H H 0.083517 -0.203398 -0.178141 0.010606 0.389059 0.332940 -0.340825 -0.385303 0.504720 -0.391322 -0.358192 -0.381085 -0.378085 -0.232424 -0.232831 -0.232158 0.267986 0.254120 0.285212 0.239988 0.242192 0.233014 0.233545 0.236866 0.00000 -2.74565833e+00 1.30726894e-01 1.33052246e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9788 0.3323 0.3382 6.9949 -115.6646 -97.2644 -100.2483 -1.5146 0.3626 5.1544 -11.2722 7.1280 4.1442 -1.5146 0.3626 5.1544 -275.4722 62.4208 47.6443 -11.6170 1.9438 17.6448 -39.3192 19.6003 13.9762 -21.5847 -5791.9583 -941.5676 -513.7089 69.4681 120.2071 125.1790 -221.0556 123.9033 -240.6240 -1107.5636 -1016.5566 -234.2118 -50.5074 22.9300 41.4743 0 -679.709886 5.18E-9 3.196E-5 -8.3805996,5.2994975,3.081102,-1.1261,0.2695558,3.8321783 C01 [X(C12H8Br1N1O2)] -2.7456583 0.1307269 0.1330522 @ -0.000056413 -0.000000252 -0.000012582 0.000008298 -0.000011824 -0.000005494 -0.000013706 0.000068139 0.000090783 0.000033674 -0.000049724 -0.000076019 0.000029624 -0.000067477 -0.000042328 -0.000009808 -0.000007931 0.000001164 -0.000088795 0.000024492 0.000022718 0.000038576 0.000023312 0.000046747 -0.000055364 -0.000048882 -0.000012827 0.000127763 0.000036622 0.000011199 -0.000013990 0.000028112 -0.000017788 -0.000009470 0.000013534 0.000004989 -0.000004814 0.000011473 0.000011726 0.000011925 -0.000007034 0.000005752 0.000002642 0.000004820 -0.000004457 0.000006143 -0.000003764 -0.000002498 0.000018276 -0.000006414 0.000002706 -0.000013754 -0.000000444 -0.000017704 -0.000005473 -0.000014614 0.000005292 0.000000691 -0.000003939 -0.000000865 -0.000004792 0.000004969 -0.000004410 0.000000860 0.000000863 -0.000001863 -0.000002142 0.000002722 0.000000363 0.000000051 0.000003240 -0.000004603 270.0378999999998 AuxInfo=1/0/N:16,14,15,12,13,8,11,7,6,5,10,9,1,4,2,3/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;;s5;s5;s5;s4;s1s7s9;s8s9;s6;s6;s12;s13;s14s15;s7;s8;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000278701 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H8BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.0378999999998 0 1 AuxInfo=1/0/N:16,14,15,12,13,8,11,7,6,5,10,9,1,4,2,3/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;;s5;s5;s5;s4;s1s7s9;s8s9;s6;s6;s12;s13;s14s15;s7;s8;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12543.inp" -scrdir="/scratch/" chk=000278701-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000139 0.000042 0.008023 0.003383 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.077101e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 929.2128334623 177 411 177 55 55 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 24 24 24 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 0 270.0378999999998 AuxInfo=1/0/N:16,14,15,12,13,8,11,7,6,5,10,9,1,4,2,3/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;;s5;s5;s5;s4;s1s7s9;s8s9;s6;s6;s12;s13;s14s15;s7;s8;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.571650 0.000000 3.038855 2.281623 0.000000 3.374576 1.294759 1.287399 0.000000 4.227800 5.010644 5.113003 4.329294 0.000000 5.377196 6.464449 6.575838 5.817546 1.488493 0.000000 2.869127 4.780839 4.336886 3.830738 1.421322 2.527562 0.000000 4.777952 4.144658 4.783213 3.765918 1.423518 2.539495 2.438880 0.000000 2.988733 2.368917 2.387154 1.482272 2.850086 4.338511 2.439575 2.448168 0.000000 1.949729 3.652704 2.956878 2.564358 2.472870 3.831119 1.409222 2.832950 1.419263 0.000000 4.292271 2.756317 3.583748 2.460958 2.455033 3.823732 2.807505 1.401216 1.416809 2.451704 0.000000 6.600242 7.077689 7.570447 6.652135 2.530491 1.422818 3.763242 3.030350 5.218663 4.958131 4.407249 0.000000 5.595677 7.485129 7.220349 6.666139 2.532674 1.422708 3.019556 3.775442 5.206097 4.402322 4.943730 2.444085 0.000000 7.757105 8.487598 8.925268 8.043782 3.826977 2.463365 4.944361 4.417465 6.596641 6.232314 5.805774 1.410361 2.821624 0.000000 6.923290 8.830058 8.630214 8.055260 3.828418 2.463374 4.405315 4.957846 6.586648 5.800269 6.222430 2.821878 1.410233 2.444001 0.000000 7.903172 9.279265 9.400773 8.668373 4.339583 2.851092 5.209565 5.223193 7.189569 6.592569 6.591146 2.449276 2.449023 1.414418 1.414362 0.000000 2.907704 5.739835 5.037850 4.715722 2.180000 2.739921 1.093458 3.433298 3.423594 2.157623 3.899869 4.048413 2.748476 5.014696 4.039801 5.017554 0.000000 5.871763 4.783306 5.701267 4.618588 2.186244 2.764645 3.436352 1.093962 3.433025 3.926414 2.158573 2.767496 4.078418 4.063363 5.047482 5.047881 4.347831 0.000000 5.143894 2.398607 3.814863 2.607390 3.454734 4.718175 3.900466 2.181483 2.156839 3.428902 1.093356 5.096900 5.903891 6.473091 7.125299 7.375163 4.992553 2.507480 0.000000 6.796636 6.612159 7.423894 6.378306 2.747629 2.185080 4.056931 2.757154 5.037183 5.042574 4.044441 1.095744 3.440811 2.169286 3.917216 3.437090 4.550880 2.270273 4.562178 0.000000 4.960337 7.366033 6.773557 6.403279 2.751211 2.185042 2.750523 4.067462 5.013905 4.031357 5.020370 3.440883 1.095882 3.917063 2.169146 3.436898 2.267482 4.579818 6.038946 4.353357 0.000000 8.694369 9.081560 9.724875 8.763385 4.701658 3.451918 5.886156 5.081543 7.357048 7.115734 6.446536 2.172645 3.916956 1.095377 3.438423 2.179889 6.018581 4.554270 6.992168 2.490856 5.012438 0.000000 7.340875 9.644261 9.238850 8.781812 4.703655 3.451861 5.070408 5.899599 7.341006 6.435315 7.102390 3.917170 2.172536 3.438424 1.095341 2.179856 4.535681 6.053010 8.038464 5.012554 2.490631 4.346586 0.000000 8.925751 10.365931 10.489821 9.763642 5.434908 3.946417 6.279629 6.293513 8.284888 7.670883 7.670669 3.442149 3.441947 2.181837 2.181830 1.095326 6.023740 6.054545 8.429758 4.340532 4.340378 2.514390 2.514457 0.000000 C12H8BrNO2 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 0 270.0378999999998 AuxInfo=1/0/N:16,14,15,12,13,8,11,7,6,5,10,9,1,4,2,3/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24BrO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;;s5;s5;s5;s4;s1s7s9;s8s9;s6;s6;s12;s13;s14s15;s7;s8;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7801248 0.2062617 0.1667011 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= 6216 NPrTT= 31971 LenC2= 5603 LenP2D= 19058. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 5.06D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -679.357081630667 -679.152691217241 0.204390413426 -679.542371045292 -0.389679828050 -679.590051665750 -0.047680620458 -679.613162458463 -0.023110792714 -679.690194378032 -0.077031919569 -679.707068119987 -0.016873741955 -679.709579018770 -0.002510898783 -679.709853138658 -0.000274119888 -679.709877253055 -0.000024114397 -679.709879474107 -0.000002221052 -679.709879886863 -0.000000412756 -679.709879926456 -0.000000039592 -679.709879930199 -0.000000003743 -679.709879930668 -0.000000000469 -679.709879930684 -0.000000000016 -679.709879930716 -0.000000000031 -679.709879931 17 6.676179308466e+02 -3.436887252169e+03 1.160346607929e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=127021165. IVT= 114997 IEndB= 114997 NGot= 402653184 MDV= 278451807 LenX= 278451807 LenY= 278420037 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652763 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=126913594. 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 73 vectors produced by pass 0 Test12= 8.95D-15 1.33D-09 XBig12= 9.02D+02 1.87D+01. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.95D-15 1.33D-09 XBig12= 4.77D+02 4.93D+00. 72 vectors produced by pass 2 Test12= 8.95D-15 1.33D-09 XBig12= 1.40D+00 1.38D-01. 72 vectors produced by pass 3 Test12= 8.95D-15 1.33D-09 XBig12= 3.05D-03 9.20D-03. 64 vectors produced by pass 4 Test12= 8.95D-15 1.33D-09 XBig12= 1.09D-06 1.01D-04. 16 vectors produced by pass 5 Test12= 8.95D-15 1.33D-09 XBig12= 1.15D-10 1.23D-06. 3 vectors produced by pass 6 Test12= 8.95D-15 1.33D-09 XBig12= 1.71D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 372 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.406 -7.267 172.481 -4.979 -13.292 70.483 543.517 -0.916 416.744 -21.005 -60.369 124.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1182.100S 2018-03-25T04:52:49.000+02:00 -18.80525 -18.80230 -14.21564 -9.99892 -9.99159 -9.95955 -9.94962 -9.94649 -9.94412 -9.94191 -9.93019 -9.92995 -9.92915 -9.92871 -9.92854 -1.11353 -0.95768 -0.83999 -0.80405 -0.77380 -0.75880 -0.70606 -0.70368 -0.69593 -0.64559 -0.59380 -0.57588 -0.56188 -0.54180 -0.50420 -0.48830 -0.47792 -0.46066 -0.45059 -0.43570 -0.42650 -0.41862 -0.41504 -0.40830 -0.39532 -0.37675 -0.37355 -0.35008 -0.34578 -0.32855 -0.32075 -0.30360 -0.28403 -0.28011 -0.26616 -0.25500 -0.24949 -0.24607 -0.23821 -0.23019 -0.14112 -0.08499 -0.07758 -0.06680 -0.05935 -0.03421 0.04056 0.04359 0.04801 0.05991 0.06311 0.08091 0.08798 0.09498 0.11467 0.11974 0.12594 0.13130 0.13658 0.15889 0.16572 0.16743 0.18274 0.19536 0.19683 0.20874 0.21264 0.21666 0.24258 0.25554 0.26555 0.26608 0.26966 0.29413 0.30521 0.31105 0.31575 0.32055 0.33220 0.33770 0.34367 0.34821 0.35084 0.35399 0.36374 0.36663 0.36719 0.37337 0.37583 0.39039 0.40365 0.40937 0.41952 0.43341 0.43533 0.43980 0.44318 0.46185 0.47294 0.47846 0.48490 0.49683 0.50721 0.51965 0.54189 0.56132 0.57982 0.58858 0.59198 0.60073 0.60983 0.61911 0.62894 0.64586 0.65036 0.70128 0.71211 0.73377 0.75923 0.77318 0.79104 0.83553 0.84043 0.87681 0.87788 0.90832 0.91292 0.93568 0.96042 0.97579 1.00686 1.03194 1.03654 1.05869 1.11177 1.15214 1.17443 1.19234 1.23844 1.29055 1.30128 1.34887 1.40699 1.46435 1.54732 1.71227 7.93460 22.22665 22.39813 22.50542 22.53176 22.53911 22.58813 22.60534 22.65620 22.67829 22.68398 22.74250 22.76387 31.33135 41.44851 41.53846 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 Br O O N C C C C C C C C C C C C H H H H H H H H 0.083613 -0.203409 -0.178149 0.010588 0.388961 0.333122 -0.340696 -0.385365 0.504947 -0.391519 -0.358224 -0.381269 -0.378109 -0.232406 -0.232843 -0.232163 0.267957 0.254124 0.285226 0.240024 0.242183 0.233007 0.233536 0.236864 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 N C C C C C C C C C C C C 0.083613 -0.203409 -0.178149 0.010588 0.388961 0.333122 -0.072739 -0.131241 0.504947 -0.391519 -0.072998 -0.141245 -0.135926 0.000600 0.000693 0.004702 0.00000 2.73964279e+00 -2.57757853e-01 -3.52792578e-02 2.88405599e+02 -7.26676501e+00 1.72481486e+02 -4.97925660e+00 -1.32916913e+01 7.04827220e+01 -7.6376 -5.1730 -0.0005 0.0003 0.0004 4.3656 42.6991 46.5170 54.9477 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 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 42.6745 46.4458 54.9402 82.3896 129.0630 158.9882 184.9081 219.3591 245.4743 276.1731 325.5823 388.4446 403.3001 442.7969 466.6685 500.2889 528.8877 592.5186 614.8978 630.9449 662.2550 672.7032 700.3758 729.3821 739.4249 772.4460 814.0014 847.5728 850.0335 890.1268 926.8933 975.1104 976.5773 989.3098 999.9299 1004.8833 1018.7844 1044.1865 1088.5733 1120.5110 1159.7950 1176.9631 1197.1861 1208.7686 1261.4851 1294.1794 1313.3299 1349.1866 1373.7385 1381.1147 1397.4681 1439.0515 1453.1518 1496.1537 1550.7590 1586.2506 1597.0479 1612.0822 3128.9690 3132.0918 3144.1809 3154.0236 3157.3593 3166.6256 3170.1717 3181.8218 6.0569 7.6628 6.7079 6.6754 4.6242 17.9616 6.1750 6.8668 9.0754 9.4748 6.6111 4.7911 2.8243 3.6085 6.7186 4.1456 6.6992 4.6171 6.4921 7.4596 7.4908 4.3128 1.7609 4.0470 9.0348 1.8634 8.0035 1.4668 1.2536 1.4624 1.4479 1.3822 1.4584 4.7740 1.3261 7.0488 3.6283 2.0572 1.6205 2.3775 1.5397 1.0548 1.2601 5.4859 1.4451 2.4299 1.5327 2.5725 8.1772 9.5025 5.4761 2.4072 2.3107 2.6940 7.0584 6.1433 6.3807 6.0366 1.0852 1.0877 1.0920 1.0958 1.0898 1.0919 1.1014 1.0959 0.0065 0.0097 0.0119 0.0267 0.0454 0.2675 0.1244 0.1947 0.3222 0.4258 0.4129 0.4259 0.2707 0.4169 0.8621 0.6113 1.1041 0.9550 1.4463 1.7496 1.9356 1.1499 0.5089 1.2685 2.9104 0.6551 3.1245 0.6208 0.5337 0.6827 0.7329 0.7743 0.8195 2.7530 0.7812 4.1937 2.2188 1.3215 1.1314 1.7587 1.2202 0.8609 1.0641 4.7226 1.3550 2.3979 1.5576 2.7590 9.0920 10.6794 6.3009 2.9370 2.8749 3.5530 10.0011 9.1075 9.5886 9.2430 6.2600 6.2865 6.3603 6.4224 6.4009 6.4509 6.5218 6.5370 0.6439 0.3112 0.8299 0.3559 3.0890 0.8214 0.9497 0.0092 0.0759 1.7478 2.1479 0.7281 0.9942 7.8090 5.2122 8.3297 1.4159 3.3322 0.3759 0.0489 13.1517 10.1272 47.1496 17.3252 26.7252 65.8546 28.4507 27.0162 1.9248 12.5359 0.8209 2.6602 1.5551 1.9695 0.0093 26.1743 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