Gaussian 09 GINC-KIMIK2031 CBGUSER 000280615 EM64L-G09RevD.01 24-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 274.02659999999986 0 1 AuxInfo=1/0/N:15,16,14,10,12,6,13,7,8,11,9,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:24BrOO1O1N2C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s5s6;s3s6;s2s8;s6;s4s7;s5;s1s9s11;s10s12;s12;s2;s10;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8012.inp" -scrdir="/scratch/" chk=000280615.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000280615 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 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 2 3 4 5 5 6 6 6 7 8 9 10 10 11 12 12 14 15 15 15 16 16 16 13 9 16 8 11 7 12 7 8 10 11 9 13 14 17 13 14 15 18 19 20 21 22 23 24 1.8865 1.355 1.4575 1.2104 1.2007 1.3478 1.3698 1.4125 1.4761 1.4059 1.5287 1.5233 1.3556 1.3921 1.0951 1.4851 1.412 1.4881 1.0887 1.1002 1.1005 1.1061 1.0953 1.0982 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 7 7 7 8 5 5 6 3 3 6 2 2 8 6 6 14 4 4 7 5 5 14 1 1 9 10 10 12 12 12 12 19 19 20 2 2 2 22 22 23 2 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 15 15 15 16 16 16 16 16 16 16 12 8 10 10 6 11 11 6 9 9 8 13 13 14 17 17 7 13 13 14 15 15 9 11 11 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 119.4765 118.7731 121.7169 118.2799 119.9999 122.6811 116.767 120.5454 123.4263 121.9041 114.6598 122.1773 116.3629 121.4584 119.4571 119.4811 121.0614 122.549 124.0985 113.3331 121.673 116.7424 121.5841 121.4287 115.2176 123.3441 119.0881 120.7346 120.1773 111.6178 111.5565 112.002 107.6784 106.9091 106.7913 110.2882 100.6951 110.5649 111.7996 111.2336 111.815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 9 9 9 12 12 7 7 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 3 3 6 6 2 2 8 8 6 6 17 17 4 4 7 7 5 5 15 15 5 5 5 14 14 14 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 9 9 16 16 16 7 7 12 12 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 15 8 13 22 23 24 6 11 14 15 5 11 5 11 3 9 3 9 14 17 14 17 4 13 4 13 2 13 2 13 1 11 1 11 12 18 12 18 1 9 1 9 10 18 10 18 19 20 21 19 20 21 -3.9236 176.4994 -61.5862 -179.7987 61.8564 1.2245 -177.8482 0.751 -179.5237 176.859 -4.1023 -2.4873 176.5513 166.9636 -14.1564 -13.7011 165.1789 1.7579 -178.4526 -177.6001 2.1895 20.8913 -160.6525 -158.2024 20.2538 15.6673 -164.777 -163.2317 16.324 -0.9783 -179.7957 179.4414 0.624 0.0779 179.9776 -179.7083 0.1915 -19.0836 159.8011 162.488 -18.6274 -1.395 178.7047 178.893 -1.0073 119.9068 -119.5778 0.068 -60.3677 60.1477 179.7935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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= 5723 LenP2D= 19540. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 2.23D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00341 0.00745 0.00924 0.01029 0.01322 0.01447 0.01515 0.01720 0.01988 0.02021 0.02056 0.02110 0.02177 0.02230 0.02911 0.04159 0.04439 0.07335 0.07440 0.10081 0.10753 0.15629 0.15944 0.16000 0.16001 0.16014 0.16048 0.16146 0.16754 0.19269 0.22357 0.23177 0.24595 0.24718 0.24989 0.25000 0.25000 0.25006 0.25066 0.25465 0.26063 0.28705 0.29360 0.33006 0.33074 0.33629 0.33642 0.33702 0.33887 0.34203 0.34229 0.34448 0.34888 0.35441 0.37987 0.39443 0.43041 0.43827 0.45921 0.48876 0.49968 0.53777 0.55482 0.65748 0.76441 1.02187 RFO step: Lambda=-8.31095974D-08. 1 2 0.00103905 0.00000043 0.00000024 0.00000008 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 A40 A41 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 3.65085 2.59339 2.80686 2.40582 2.38566 2.57473 2.58778 2.68319 2.80805 2.68058 2.87184 2.83849 2.62904 2.65277 2.06808 2.80689 2.69531 2.85532 2.06845 2.09029 2.09028 2.07867 2.08010 2.07894 2.08006 2.17703 2.06876 2.13398 2.06157 2.08764 2.15024 2.03727 2.09567 2.11256 2.11929 2.05133 2.14321 2.04668 2.09330 2.07698 2.07490 2.13131 2.12123 2.13653 2.02543 2.12300 2.03973 2.12045 2.08675 2.02978 2.16666 2.08583 2.10974 2.08761 1.93946 1.93971 1.91332 1.86913 1.90051 1.90058 1.93662 1.79521 1.93644 1.94090 1.91145 1.94126 0.00083 -3.14128 -1.06610 3.14022 1.06302 -0.00021 3.14133 0.00028 -3.14088 -3.14137 0.00028 -0.00006 3.14159 3.14073 -0.00124 -0.00058 3.14064 0.00026 -3.14113 3.14158 0.00019 0.00052 -3.14069 -3.14112 0.00086 0.00013 -3.14093 -3.14109 0.00104 0.00151 -3.14096 -3.14059 0.00012 -0.00020 3.14127 3.14118 -0.00053 -0.00154 3.14090 3.13967 -0.00108 -0.00007 -3.14155 3.14107 -0.00041 2.10046 -2.10306 -0.00118 -1.04070 1.03896 3.14085 -0.00003 -0.00002 -0.00002 0.00002 0.00003 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00006 -0.00009 0.00002 -0.00003 -0.00001 -0.00006 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00009 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00005 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00012 0.00008 0.00008 0.00009 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00004 0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00006 -0.00008 0.00008 -0.00006 -0.00004 -0.00003 0.00009 0.00010 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00004 -0.00006 -0.00006 0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00007 0.00003 -0.00003 0.00005 0.00006 0.00008 -0.00001 -0.00003 -0.00005 -0.00001 -0.00018 -0.00022 0.00002 -0.00005 -0.00003 -0.00014 -0.00006 0.00007 -0.00003 -0.00003 -0.00003 -0.00003 -0.00005 -0.00002 -0.00003 -0.00015 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00010 -0.00008 -0.00009 -0.00001 0.00010 0.00002 0.00009 -0.00011 0.00003 -0.00004 0.00001 -0.00009 0.00002 0.00008 -0.00002 -0.00003 0.00005 -0.00002 0.00000 0.00003 0.00002 0.00000 -0.00002 -0.00007 -0.00002 0.00001 -0.00002 0.00004 0.00006 -0.00001 0.00008 0.00005 0.00006 -0.00010 -0.00006 -0.00082 -0.00011 0.00069 0.00059 0.00059 -0.00015 -0.00052 -0.00016 -0.00016 0.00023 0.00062 0.00034 0.00072 0.00041 0.00047 0.00030 0.00036 -0.00023 -0.00020 -0.00012 -0.00010 -0.00010 -0.00036 -0.00046 -0.00071 -0.00070 -0.00143 -0.00076 -0.00149 0.00001 0.00076 0.00070 0.00145 -0.00005 0.00004 -0.00008 0.00001 0.00013 -0.00059 0.00039 -0.00034 0.00026 0.00017 0.00027 0.00018 -0.00014 -0.00022 -0.00015 -0.00015 -0.00023 -0.00016 -0.00005 0.00003 -0.00003 0.00004 0.00005 0.00007 -0.00001 -0.00003 -0.00004 0.00000 -0.00017 -0.00020 0.00001 -0.00005 -0.00002 -0.00012 -0.00005 0.00007 -0.00003 -0.00003 -0.00003 -0.00003 -0.00005 -0.00002 -0.00003 -0.00015 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00009 -0.00007 -0.00008 -0.00001 0.00009 0.00001 0.00010 -0.00010 0.00003 -0.00003 0.00001 -0.00008 0.00002 0.00007 -0.00002 -0.00003 0.00005 -0.00002 0.00000 0.00003 0.00002 0.00000 -0.00002 -0.00007 -0.00002 0.00000 -0.00002 0.00004 0.00006 -0.00001 0.00007 0.00004 0.00006 -0.00009 -0.00006 -0.00084 0.00001 0.00077 0.00067 0.00068 -0.00015 -0.00055 -0.00017 -0.00019 0.00025 0.00066 0.00035 0.00076 0.00041 0.00046 0.00031 0.00036 -0.00023 -0.00020 -0.00013 -0.00010 -0.00010 -0.00033 -0.00049 -0.00072 -0.00063 -0.00150 -0.00068 -0.00155 -0.00003 0.00073 0.00079 0.00155 -0.00006 0.00002 -0.00009 -0.00001 0.00010 -0.00064 0.00033 -0.00040 0.00027 0.00019 0.00029 0.00021 -0.00014 -0.00022 -0.00015 -0.00016 -0.00024 -0.00017 3.65080 2.59343 2.80683 2.40587 2.38572 2.57481 2.58777 2.68316 2.80802 2.68057 2.87167 2.83828 2.62905 2.65272 2.06806 2.80677 2.69525 2.85539 2.06842 2.09026 2.09024 2.07864 2.08005 2.07892 2.08003 2.17688 2.06877 2.13397 2.06155 2.08767 2.15022 2.03736 2.09560 2.11249 2.11928 2.05142 2.14321 2.04678 2.09320 2.07700 2.07487 2.13132 2.12115 2.13654 2.02549 2.12299 2.03969 2.12051 2.08672 2.02977 2.16669 2.08585 2.10974 2.08759 1.93939 1.93969 1.91333 1.86911 1.90055 1.90065 1.93661 1.79528 1.93649 1.94096 1.91136 1.94120 -0.00001 -3.14127 -1.06532 3.14089 1.06370 -0.00036 3.14078 0.00011 -3.14107 -3.14112 0.00094 0.00029 -3.14084 3.14114 -0.00078 -0.00027 3.14100 0.00003 -3.14133 3.14145 0.00009 0.00042 -3.14102 3.14158 0.00014 -0.00050 3.14075 3.14141 -0.00052 0.00147 -3.14024 -3.13980 0.00167 -0.00026 3.14129 3.14109 -0.00054 -0.00144 3.14027 3.14000 -0.00148 0.00020 -3.14136 3.14136 -0.00019 2.10032 -2.10328 -0.00133 -1.04086 1.03872 3.14068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000019 0.004381 0.001039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.233941e-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 2 3 4 5 5 6 6 6 7 8 9 10 10 11 12 12 14 15 15 15 16 16 16 13 9 16 8 11 7 12 7 8 10 11 9 13 14 17 13 14 15 18 19 20 21 22 23 24 1.9319 1.3724 1.4853 1.2731 1.2624 1.3625 1.3694 1.4199 1.486 1.4185 1.5197 1.5021 1.3912 1.4038 1.0944 1.4853 1.4263 1.511 1.0946 1.1061 1.1061 1.1 1.1007 1.1001 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 7 7 7 8 5 5 6 3 3 6 2 2 8 6 6 14 4 4 7 5 5 14 1 1 9 10 10 12 12 12 12 19 19 20 2 2 2 22 22 23 2 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 15 15 15 16 16 16 16 16 16 16 12 8 10 10 6 11 11 6 9 9 8 13 13 14 17 17 7 13 13 14 15 15 9 11 11 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 124.7346 118.5311 122.2679 118.119 119.6131 123.1995 116.7272 120.0733 121.0411 121.4262 117.5327 122.7966 117.2662 119.9371 119.0019 118.883 122.1151 121.5376 122.4139 116.0485 121.6392 116.8677 121.493 119.5619 116.2977 124.1404 119.5092 120.8793 119.6114 111.1227 111.1369 109.6254 107.0935 108.8913 108.8954 110.96 102.8581 110.95 111.2053 109.5178 111.226 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 9 9 9 12 12 7 7 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 3 3 6 6 2 2 8 8 6 6 17 17 4 4 7 7 5 5 15 15 5 5 5 14 14 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 16 16 16 7 7 12 12 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 8 13 22 23 24 6 11 14 15 5 11 5 11 3 9 3 9 14 17 14 17 4 13 4 13 2 13 2 13 1 11 1 11 12 18 12 18 1 9 1 9 10 18 10 18 19 20 21 19 20 0.0475 -179.9823 -61.0828 179.9216 60.9065 -0.0122 179.9849 0.0159 -179.9593 -179.9871 0.0159 -0.0033 -180.0003 179.9505 -0.0709 -0.0331 179.9456 0.0151 -179.9734 179.9993 0.0108 0.03 -179.9481 180.0272 0.0491 0.0074 180.0379 180.0288 0.0594 0.0864 -179.964 -179.9425 0.0071 -0.0116 179.9815 179.9765 -0.0303 -0.0884 179.9605 179.8896 -0.0616 -0.0041 -179.9974 179.97 -0.0233 120.3474 -120.4967 -0.0675 -59.6279 59.528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.02659999999986 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-0.15838 0.53436 -0.10405 -0.07625 -0.04700 -0.14061 -0.04445 0.01465 0.17142 0.28013 -0.13557 0.02636 0.21924 0.08591 -0.08249 -0.12579 -0.04605 -0.06834 -0.20357 0.01828 -0.04295 0.18283 -0.09943 -0.01735 -0.24439 0.03912 0.05548 0.13572 -0.00858 0.00750 -0.27748 0.02935 0.01388 0.05010 0.04841 0.19238 -0.05179 0.26343 0.12089 -0.05873 0.00592 0.03033 0.21220 0.12391 0.00018 0.07270 -0.27930 -0.21604 -0.04454 -0.13877 -0.20436 0.44659 0.00334 -1.00695 0.23449 -0.51082 0.83509 0.35111 0.19089 -0.72773 -0.04328 0.17055 0.00116 0.79850 -0.54993 0.00181 -0.51447 1.85741 -0.20901 0.28564 -0.73833 -0.55647 -0.13414 -0.06714 -0.28780 0.01223 -0.07730 0.10585 0.31961 0.16060 0.47822 -0.02791 -0.00062 0.00062 -0.03960 -0.17592 0.03367 -0.05595 -0.05026 -0.01884 0.01307 -0.01090 0.00236 0.00103 0.00562 0.03995 -0.04311 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21376 0.79457 1.19879 1.14609 1.30684 0.35446 0.30971 0.49480 0.02328 0.02199 0.02095 1.13230 0.85934 0.94840 0.88895 1.06112 1.11753 1.26842 0.23171 0.26819 0.44733 1.13245 0.85918 0.97378 0.85213 1.33212 1.09422 0.97927 0.38547 0.22919 0.31973 1.13248 0.85913 0.98136 0.84316 1.33752 1.11333 0.94379 0.37970 0.18363 0.31572 1.15976 0.83024 0.89225 0.75072 0.94183 1.15092 0.83313 -0.10085 0.24229 0.25785 1.17427 0.81379 0.75307 0.43567 0.91002 0.92758 0.80736 -0.21865 -0.22169 0.19550 1.17437 0.81372 0.76322 0.47041 0.88704 0.92504 0.76595 0.12239 0.13313 0.20420 1.17448 0.81366 0.78920 0.35784 0.94116 0.85126 0.73458 0.14319 0.11459 0.15673 1.17440 0.81378 0.77348 0.30128 0.78975 0.94264 0.82295 -0.00872 -0.18491 0.12554 1.17439 0.81397 0.75907 0.53242 0.92796 0.95792 0.72879 -0.00620 0.18355 0.20544 1.17447 0.81373 0.78865 0.28733 0.91747 0.88787 0.72426 0.04442 0.08146 0.14330 1.17447 0.81401 0.77753 0.34816 0.90935 0.89580 0.73784 -0.09526 0.06098 0.19656 1.17440 0.81381 0.73165 0.81084 0.86234 0.87241 0.84745 0.18053 0.07720 0.29402 1.17435 0.81405 0.75453 0.52396 0.93704 0.92680 0.77098 0.10198 0.07908 0.22000 1.17415 0.81430 0.72527 0.72024 0.88039 0.94935 0.92514 0.14569 0.26139 0.19958 1.17435 0.81421 0.75554 0.68751 0.93278 0.72687 0.98201 0.17742 0.06490 0.19242 0.51055 0.20386 0.51540 0.23117 0.50766 0.25672 0.50728 0.25571 0.50358 0.22706 0.51221 0.23389 0.51495 0.24945 0.51544 0.24712 -1.4800 -5.5436 -0.4283 5.7537 -81.9321 -112.0485 -101.0769 1.9020 0.8733 0.0729 16.4204 -13.6960 -2.7244 1.9020 0.8733 0.0729 -99.5155 -151.9921 -50.2068 -14.7410 -71.4817 -15.6276 -21.3276 -33.6391 -29.4208 1.9441 -3330.2573 -1867.3975 -230.3754 -256.4539 -16.8395 -122.9067 89.2665 -32.8807 114.2105 -855.9636 -664.4583 -341.8035 17.9582 -35.2138 -67.1978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.02659999999986 AuxInfo=1/0/N:15,16,14,10,12,6,13,7,8,11,9,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:24BrOO1O1N2C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s5s6;s3s6;s2s8;s6;s4s7;s5;s1s9s11;s10s12;s12;s2;s10;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.008562 0.000000 5.306513 2.909991 0.000000 3.090639 4.769759 5.510850 0.000000 5.366518 5.672101 4.850144 2.796366 0.000000 4.816768 3.834793 2.404137 3.697675 2.447657 0.000000 4.318022 4.312596 3.696388 2.431109 1.362491 1.419882 0.000000 4.297171 2.524421 1.273107 4.237744 3.807967 1.485958 2.544992 0.000000 2.884450 1.372365 2.423040 3.684613 4.302036 2.554950 2.941274 1.502062 0.000000 6.235207 5.028494 2.846941 4.864209 2.836639 1.418499 2.434485 2.510645 3.857665 0.000000 2.912275 3.760527 4.248426 1.262439 2.455275 2.547190 1.519712 2.975320 2.541899 3.835067 0.000000 6.618687 6.499453 5.062079 4.165596 1.369395 2.794068 2.348182 4.279968 5.141646 2.444863 3.721030 0.000000 1.931948 2.359721 3.665183 2.410452 3.776820 2.885424 2.549170 2.505485 1.391230 4.303920 1.485343 4.897206 0.000000 7.015158 6.253086 4.248991 5.048831 2.441044 2.431796 2.768414 3.791638 4.986396 1.403783 4.287813 1.426295 5.135259 0.000000 7.810606 7.966959 6.554628 5.046441 2.455298 4.304460 3.712524 5.790127 6.599835 3.840784 4.905145 1.510973 6.219724 2.563001 0.000000 4.453866 1.485328 2.748811 6.165193 6.683199 4.512952 5.332845 3.032566 2.532284 5.429439 5.069368 7.301238 3.767647 6.782957 8.807693 0.000000 6.838376 5.162065 2.513246 5.825239 3.930758 2.170133 3.425137 2.702056 4.191755 1.094381 4.713560 3.453556 4.925195 2.191280 4.749252 5.255912 0.000000 8.100999 7.194261 4.934222 6.111332 3.419875 3.434032 3.862309 4.685582 5.976848 2.178511 5.381273 2.185229 6.209958 1.094575 2.776965 7.591605 2.547381 0.000000 8.482552 8.525022 6.958818 5.769050 3.197443 4.824958 4.370751 6.287276 7.175251 4.203902 5.597236 2.170521 6.867340 2.884807 1.106134 9.297235 5.002075 2.836160 0.000000 8.485404 8.526756 6.959208 5.770683 3.198474 4.825775 4.371951 6.288169 7.176883 4.203976 5.598862 2.170693 6.869282 2.884372 1.106126 9.298777 5.001771 2.834921 1.779413 0.000000 7.605351 8.178133 7.129427 4.644244 2.506172 4.766450 3.867767 6.218817 6.808198 4.591812 4.781251 2.146967 6.207202 3.459212 1.099986 9.164797 5.587459 3.834535 1.794824 1.794864 0.000000 5.033573 2.141854 2.531563 6.481133 6.731121 4.475591 5.422325 3.039518 2.878967 5.237602 5.339726 7.231791 4.163882 6.604820 8.733175 1.100743 4.956224 7.344592 9.273746 9.100871 9.160195 0.000000 4.623854 2.035623 3.847268 6.788190 7.611508 5.541866 6.250119 4.078298 3.339482 6.514181 5.795769 8.312249 4.384332 7.854786 9.810588 1.100130 6.355876 8.682047 10.316833 10.318773 10.111422 1.816028 0.000000 5.032652 2.141712 2.530048 6.480354 6.729022 4.473306 5.420429 3.037715 2.877718 5.234879 5.338598 7.229219 4.162912 6.601989 8.730371 1.100719 4.953507 7.341539 9.096512 9.271934 9.157794 1.798003 1.816232 0.000000 0.6545449 0.2755829 0.1944130 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 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= 5699 LenP2D= 19382. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 1.69D-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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -716.570587857045 -716.313423202059 0.257164654986 -716.567945646214 -0.254522444156 -716.709647562117 -0.141701915903 -716.805663515271 -0.096015953154 -716.826442848771 -0.020779333499 -716.830001044834 -0.003558196064 -716.830853083412 -0.000852038578 -716.830917565597 -0.000064482185 -716.830928322949 -0.000010757352 -716.830930852895 -0.000002529946 -716.830930992126 -0.000000139231 -716.830931018500 -0.000000026374 -716.830931021158 -0.000000002658 -716.830931021574 -0.000000000416 -716.830931021717 -0.000000000143 -716.830931021742 -0.000000000025 -716.830931022 17 7.056258917227e+02 -3.695696867790e+03 1.259844322638e+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= 939524096 MDV= 815323007 LenX= 815323007 LenY= 815291237 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. -5.82259116e-01 -2.18102946e+00 -1.68501028e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.014040767 0.013199826 -0.003229684 0.005031426 0.000165190 0.000693560 0.018321054 -0.074925319 0.029951209 -0.024432560 0.083427130 0.008625842 -0.008271566 0.005587953 0.000292145 0.000595954 0.001395037 -0.000516564 0.003442476 0.001258408 -0.000519730 -0.014911114 0.075729766 -0.028082167 -0.005244439 -0.014617460 0.001418115 0.004329407 -0.011331110 0.003576032 0.017587327 -0.083915568 -0.006945557 0.004653258 0.007504580 -0.000438407 -0.019987041 0.016641498 -0.001778237 -0.004886584 -0.002476339 0.000263355 -0.013008596 0.010927954 -0.004581901 0.019118875 0.000010034 -0.000330836 0.001206095 0.000411385 0.000108249 -0.003220650 -0.002061189 -0.000304002 -0.001934645 -0.003846334 -0.002034088 -0.002386857 -0.003105341 0.002412822 0.004606489 -0.002916532 0.001291194 0.002011813 -0.004083081 0.001154017 0.003052937 -0.006919955 0.000515034 0.000286173 -0.006060533 -0.001540401 0.083915568 0.020824479 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -716.849988616752 -716.850017545207 -0.000028928456 -716.850014665676 0.000002879531 -716.850017854296 -0.000003188620 -716.850017843476 0.000000010821 -716.850017942296 -0.000000098821 -716.850017945192 -0.000000002896 -716.850017945398 -0.000000000206 -716.850017945459 -0.000000000060 -716.850017945460 -0.000000000001 -716.850017945 10 7.047319403843e+02 -3.666554073059e+03 1.245907384417e+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= 939524096 MDV= 815323007 LenX= 815323007 LenY= 815291237 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 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 -18.830476 -18.792648 -18.770609 -14.023338 -10.031058 -10.015738 -10.010887 -9.980792 -9.978839 -9.978146 -9.965467 -9.955842 -9.951275 -9.943255 -9.906860 -1.011437 -0.980609 -0.966455 -0.896234 -0.800955 -0.769406 -0.752653 -0.724485 -0.681446 -0.659596 -0.637509 -0.600998 -0.575600 -0.548696 -0.512744 -0.496227 -0.476106 -0.460121 -0.442034 -0.432361 -0.415648 -0.409386 -0.398825 -0.394841 -0.389940 -0.382688 -0.374694 -0.368449 -0.355223 -0.353872 -0.350985 -0.327849 -0.318923 -0.285606 -0.278366 -0.263395 -0.252447 -0.245017 -0.223418 -0.221876 -0.220127 -0.160981 -0.101375 -0.071613 -0.052203 -0.028198 0.012608 0.016367 0.052187 0.054664 0.054875 0.083109 0.088683 0.100682 0.100837 0.114119 0.132692 0.136884 0.143285 0.159156 0.166683 0.170462 0.174042 0.175925 0.180720 0.186345 0.218644 0.229118 0.232334 0.239284 0.244777 0.246423 0.250603 0.258058 0.265503 0.279164 0.287612 0.300710 0.306159 0.310321 0.322840 0.333185 0.338393 0.342706 0.345937 0.349052 0.358876 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1.477720 1.219678 1.534422 1.090488 1.668900 1.409008 1.089563 1.503945 1.865938 1.530222 1.848503 1.134893 1.632498 1.222346 1.721452 2.184885 1.297049 1.278182 1.488319 0.880274 2.312188 2.035628 1.590250 2.376124 2.011554 1.713448 1.604718 1.552994 2.094979 1.876568 1.990019 0.696309 0.197375 0.478226 1.199062 1.098835 2.178364 1.218255 1.238226 1.707768 1.571511 1.828529 1.656892 1.193041 1.473244 1.333846 1.115622 1.941620 1.715201 1.115552 1.551084 1.214410 1.427850 2.217756 1.519847 1.287194 1.937120 1.848997 1.377817 1.327636 1.961075 2.159858 1.347913 1.591115 2.154113 2.735706 1.714911 1.409177 1.879568 1.361792 2.289596 1.979065 1.938130 1.469624 1.861021 2.321505 1.980533 1.550958 1.433756 1.847362 2.429381 1.082132 2.452277 2.703531 2.701417 2.207691 2.116167 1.604450 3.152884 3.521042 2.187348 2.109279 2.202946 1.951021 2.251901 2.664657 2.541366 2.295434 2.381253 2.627852 2.431507 2.636773 2.617571 2.699123 2.754666 2.612763 2.759232 2.918267 2.727809 2.590632 2.885486 2.759559 2.846830 2.528472 2.528422 2.721746 2.771906 2.953242 2.962192 2.965996 2.897711 2.788189 2.730824 2.773118 2.934452 4.095224 5.183556 5.237151 5.386034 3.482801 57.411610 57.410926 57.397384 57.399458 57.398903 57.413251 57.395362 57.386673 57.398074 57.384166 57.381313 80.068397 105.844137 105.843051 105.838843 7.047319403843D+02 PT2035.500S 2018-03-24T16:37:02.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O O O N C C C C C C C C C C C H H H H H H H H 0.114767 -0.223291 -0.157542 -0.089816 0.041856 0.423067 -0.259479 -0.076689 0.449828 -0.277313 0.137044 0.180559 -0.664658 -0.302778 -0.795502 -0.507998 0.285593 0.253426 0.235627 0.237011 0.269360 0.253894 0.235595 0.237439 0.00000 -10.01574 -10.01089 -9.98079 -9.97884 -9.97815 -9.96547 -9.95584 -9.95128 -9.94325 -9.90686 -1.01144 -0.98061 -0.96646 -0.89623 -0.80095 -0.76941 -0.75265 -0.72449 -0.68145 -0.65960 -0.63751 -0.60100 -0.57560 -0.54870 -0.51274 -0.49623 -0.47611 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1.19056 1.24709 1.27865 1.38133 1.43657 1.65377 1.69502 1.78404 7.78565 22.23554 22.42396 22.48540 22.50912 22.54309 22.56135 22.61588 22.62058 22.66446 22.70047 22.73510 31.52738 41.50719 41.51974 41.56309 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|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 -18.83048 -18.79265 -18.77061 -14.02334 -10.03106 -10.01574 -10.01089 -9.98079 -9.97884 -9.97815 -9.96547 -9.95584 -9.95128 -9.94325 -9.90686 -1.01144 -0.98061 -0.96646 -0.89623 -0.80095 -0.76941 -0.75265 -0.72449 -0.68145 -0.65960 -0.63751 -0.60100 -0.57560 -0.54870 -0.51274 -0.49623 -0.47611 -0.46012 -0.44203 -0.43236 -0.41565 -0.40939 -0.39883 -0.39484 -0.38994 -0.38269 -0.37469 -0.36845 -0.35522 -0.35387 -0.35098 -0.32785 -0.31892 -0.28561 -0.27837 -0.26339 -0.25245 -0.24502 -0.22342 -0.22188 -0.22013 -0.16098 -0.10138 -0.07161 -0.05220 -0.02820 0.01261 0.01637 0.05219 0.05466 0.05487 0.08311 0.08868 0.10068 0.10084 0.11412 0.13269 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-0.24024 -0.02497 0.08525 -0.08330 -0.06345 0.06249 0.10205 -0.14052 0.12653 0.06723 -0.12284 -0.04111 0.10798 0.25067 -0.17542 0.10552 -0.01217 0.00315 0.18501 -0.00706 -0.09528 0.08010 -0.26450 -0.33133 -0.21264 0.29535 0.10116 -0.19760 0.62504 -1.01444 -0.17268 0.91558 0.32732 0.31800 0.08546 0.38796 -0.27686 0.29282 -0.08424 -0.37590 0.09223 0.81810 -1.71224 0.58432 -0.96396 0.08192 -0.17643 -0.37873 0.14208 -0.18098 -0.10115 -0.00907 -0.10636 0.12119 0.22108 0.19627 0.40001 -0.01892 0.00360 0.00155 -0.12513 -0.12321 0.05640 -0.04198 0.02672 0.00298 -0.00122 -0.00418 0.00189 0.00049 0.01757 0.04074 -0.03041 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21521 0.78787 1.17073 1.13264 1.33472 0.34178 0.30982 0.52515 0.02318 0.02082 0.02112 1.13231 0.85938 0.94583 0.89468 1.04121 1.12664 1.26543 0.22647 0.29799 0.45291 1.13255 0.85911 0.97677 0.87933 1.33175 1.06638 0.95960 0.41202 0.23518 0.35364 1.13259 0.85904 0.98552 0.86928 1.34165 1.07284 0.93066 0.40035 0.21102 0.32820 1.15980 0.83020 0.89411 0.75756 0.93751 1.15203 0.82399 -0.10238 0.23634 0.26448 1.17430 0.81380 0.75261 0.44991 0.90368 0.92475 0.79966 -0.24701 -0.24271 0.22596 1.17438 0.81373 0.76151 0.47666 0.88291 0.91804 0.76976 0.11372 0.16402 0.21194 1.17456 0.81368 0.78745 0.38605 0.93055 0.85506 0.70631 0.13393 0.08328 0.18737 1.17444 0.81381 0.77282 0.32721 0.78246 0.93652 0.81084 -0.01645 -0.22057 0.17321 1.17441 0.81399 0.76006 0.53828 0.92607 0.95955 0.71679 -0.01095 0.18349 0.20428 1.17454 0.81375 0.78679 0.32481 0.90541 0.87130 0.71843 -0.00800 0.06547 0.15998 1.17450 0.81402 0.77706 0.36608 0.90985 0.89182 0.72512 -0.10023 0.06210 0.20565 1.17449 0.81383 0.73252 0.82373 0.85038 0.84754 0.83781 0.21452 0.07257 0.30008 1.17438 0.81407 0.75454 0.53844 0.93636 0.92249 0.75898 0.09951 0.07242 0.22840 1.17418 0.81431 0.72546 0.72463 0.86836 0.94921 0.92363 0.14308 0.25362 0.20118 1.17439 0.81426 0.75540 0.68807 0.90707 0.73382 0.97794 0.16424 0.07634 0.19835 0.50906 0.20024 0.51287 0.23892 0.50534 0.26017 0.50535 0.26020 0.50553 0.22584 0.51017 0.24168 0.51280 0.24976 0.51018 0.24169 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 O N C C C C C C C C C C C H H H H H H H H 0.116946 -0.242856 -0.206350 -0.131156 0.046363 0.445047 -0.286651 -0.058229 0.445708 -0.265970 0.187521 0.174014 -0.667473 -0.299588 -0.777653 -0.489868 0.290697 0.248212 0.234488 0.234448 0.268625 0.248143 0.237444 0.248138 0.00000 -4.55937289e-01 -2.16133526e+00 2.92627780e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1589 -5.4936 0.7438 5.6635 -78.6614 -113.9687 -100.3464 1.7208 0.6435 1.1333 18.9974 -16.3099 -2.6875 1.7208 0.6435 1.1333 -88.5926 -147.8564 -38.6501 -13.2024 -76.0055 -4.9665 -19.3418 -38.0112 -9.8495 -2.6783 -3421.3347 -1944.1763 -169.7776 -268.4414 -44.9263 -111.9523 111.1761 -73.2581 95.1416 -882.3446 -686.0886 -336.1528 10.2564 -36.7791 -77.1961 0 -716.8500179 9.956E-9 3.534E-5 14.1241335,-12.1260096,-1.9981239,1.2794027,0.4784516,0.8425678 C01 [X(C11H8Br1N1O3)] -0.4559373 -2.1613353 0.2926278 @ -0.000017855 -0.000021615 -0.000002232 0.000015336 -0.000002504 -0.000023928 0.000010809 -0.000022253 0.000003622 -0.000022292 0.000029240 0.000010271 -0.000051856 -0.000010703 0.000002744 0.000017599 -0.000035857 0.000019208 0.000059975 0.000069483 0.000014164 0.000020562 0.000119090 -0.000062516 -0.000008835 -0.000087431 0.000099744 -0.000037270 0.000016240 -0.000008112 0.000062367 -0.000122723 -0.000004951 0.000018189 -0.000046671 -0.000000250 -0.000056280 0.000050700 -0.000048286 0.000024592 0.000015895 -0.000001085 -0.000032053 0.000027233 0.000003668 -0.000021066 0.000007363 -0.000000112 0.000001397 0.000010003 -0.000003878 0.000008318 0.000013978 0.000003358 0.000011204 0.000005754 0.000014455 0.000006839 0.000001820 -0.000008674 -0.000000280 -0.000006762 0.000006425 -0.000009122 0.000004057 -0.000022477 -0.000008310 -0.000014049 -0.000008004 0.000008035 -0.000000287 0.000016845 274.02659999999986 AuxInfo=1/0/N:15,16,14,10,12,6,13,7,8,11,9,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:24BrOO1O1N2C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s5s6;s3s6;s2s8;s6;s4s7;s5;s1s9s11;s10s12;s12;s2;s10;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000280615 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H8BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.02659999999986 0 1 AuxInfo=1/0/N:15,16,14,10,12,6,13,7,8,11,9,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:24BrOO1O1N2C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s5s6;s3s6;s2s8;s6;s4s7;s5;s1s9s11;s10s12;s12;s2;s10;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8644.inp" -scrdir="/scratch/" chk=000280615-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 000280615 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 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| 0.000103 0.000037 0.005938 0.001597 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.847608e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 999.0647314814 177 411 177 56 56 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 0 274.02659999999986 AuxInfo=1/0/N:15,16,14,10,12,6,13,7,8,11,9,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:24BrOO1O1N2C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s5s6;s3s6;s2s8;s6;s4s7;s5;s1s9s11;s10s12;s12;s2;s10;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.008562 0.000000 5.306514 2.909992 0.000000 3.090639 4.769759 5.510850 0.000000 5.366519 5.672102 4.850144 2.796366 0.000000 4.816768 3.834793 2.404138 3.697675 2.447656 0.000000 4.318022 4.312597 3.696388 2.431109 1.362490 1.419882 0.000000 4.297171 2.524421 1.273107 4.237744 3.807967 1.485958 2.544992 0.000000 2.884451 1.372365 2.423040 3.684613 4.302036 2.554950 2.941274 1.502062 0.000000 6.235207 5.028494 2.846941 4.864209 2.836639 1.418499 2.434485 2.510645 3.857664 0.000000 2.912275 3.760528 4.248426 1.262439 2.455275 2.547189 1.519711 2.975320 2.541899 3.835067 0.000000 6.618687 6.499453 5.062079 4.165596 1.369395 2.794067 2.348181 4.279968 5.141646 2.444863 3.721029 0.000000 1.931948 2.359721 3.665183 2.410452 3.776820 2.885424 2.549170 2.505486 1.391231 4.303920 1.485343 4.897206 0.000000 7.015158 6.253086 4.248990 5.048831 2.441045 2.431796 2.768414 3.791638 4.986396 1.403782 4.287812 1.426296 5.135259 0.000000 7.810607 7.966960 6.554628 5.046440 2.455298 4.304461 3.712524 5.790128 6.599835 3.840785 4.905145 1.510973 6.219724 2.563002 0.000000 4.453866 1.485328 2.748812 6.165193 6.683199 4.512953 5.332846 3.032566 2.532284 5.429440 5.069368 7.301238 3.767647 6.782958 8.807694 0.000000 6.838376 5.162064 2.513245 5.825238 3.930758 2.170133 3.425137 2.702056 4.191754 1.094381 4.713559 3.453556 4.925195 2.191280 4.749252 5.255912 0.000000 8.100999 7.194261 4.934221 6.111332 3.419875 3.434032 3.862309 4.685582 5.976848 2.178511 5.381272 2.185230 6.209958 1.094575 2.776966 7.591606 2.547381 0.000000 8.482552 8.525021 6.958817 5.769049 3.197442 4.824957 4.370751 6.287276 7.175250 4.203901 5.597235 2.170520 6.867339 2.884807 1.106134 9.297235 5.002075 2.836160 0.000000 8.485404 8.526755 6.959208 5.770683 3.198473 4.825774 4.371951 6.288168 7.176882 4.203975 5.598861 2.170693 6.869281 2.884371 1.106125 9.298777 5.001771 2.834921 1.779413 0.000000 7.605352 8.178134 7.129427 4.644244 2.506172 4.766450 3.867767 6.218817 6.808198 4.591812 4.781251 2.146968 6.207202 3.459212 1.099986 9.164798 5.587460 3.834536 1.794824 1.794864 0.000000 5.033573 2.141854 2.531563 6.481133 6.731121 4.475591 5.422325 3.039517 2.878967 5.237602 5.339726 7.231791 4.163882 6.604819 8.733175 1.100744 4.956223 7.344592 9.273745 9.100870 9.160195 0.000000 4.623854 2.035623 3.847268 6.788190 7.611508 5.541866 6.250119 4.078297 3.339482 6.514181 5.795769 8.312249 4.384332 7.854786 9.810589 1.100129 6.355875 8.682047 10.316832 10.318773 10.111422 1.816028 0.000000 5.032652 2.141712 2.530048 6.480353 6.729022 4.473306 5.420429 3.037715 2.877718 5.234879 5.338597 7.229218 4.162912 6.601989 8.730371 1.100720 4.953506 7.341538 9.096511 9.271933 9.157795 1.798003 1.816232 0.000000 C11H8BrNO3 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 0 274.02659999999986 AuxInfo=1/0/N:15,16,14,10,12,6,13,7,8,11,9,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1,15.1/rA:24BrOO1O1N2C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s5s6;s3s6;s2s8;s6;s4s7;s5;s1s9s11;s10s12;s12;s2;s10;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6545449 0.2755828 0.1944130 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= 5699 LenP2D= 19382. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 1.69D-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 -716.586193694291 -716.573045266789 0.013148427502 -716.210922584894 0.362122681895 -716.582707425020 -0.371784840126 -716.784425760546 -0.201718335526 -716.805150114638 -0.020724354092 -716.844544841120 -0.039394726482 -716.849425271949 -0.004880430829 -716.849967960289 -0.000542688340 -716.850033719675 -0.000065759386 -716.850038480932 -0.000004761257 -716.850040862401 -0.000002381469 -716.850041248231 -0.000000385830 -716.850041390322 -0.000000142092 -716.850041429978 -0.000000039656 -716.850041431716 -0.000000001737 -716.850041431797 -0.000000000081 -716.850041431804 -0.000000000007 -716.850041431807 -0.000000000003 -716.850041432 19 7.047317634916e+02 -3.666553608384e+03 1.245907071979e+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= 939524096 MDV= 815322719 LenX= 815322719 LenY= 815290949 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= 939523675 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= 9.03D-15 1.33D-09 XBig12= 1.48D+03 2.81D+01. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.03D-15 1.33D-09 XBig12= 7.61D+02 3.96D+00. 72 vectors produced by pass 2 Test12= 9.03D-15 1.33D-09 XBig12= 4.28D+00 2.92D-01. 72 vectors produced by pass 3 Test12= 9.03D-15 1.33D-09 XBig12= 3.24D-03 6.45D-03. 63 vectors produced by pass 4 Test12= 9.03D-15 1.33D-09 XBig12= 6.22D-07 1.04D-04. 15 vectors produced by pass 5 Test12= 9.03D-15 1.33D-09 XBig12= 4.84D-11 6.68D-07. 2 vectors produced by pass 6 Test12= 9.03D-15 1.33D-09 XBig12= 1.28D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 369 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.043 1.695 199.326 -0.014 0.023 64.627 408.546 1.822 654.321 -0.012 0.125 99.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1292.100S 2018-03-24T16:42:35.000+01:00 -18.83048 -18.79265 -18.77061 -14.02335 -10.03106 -10.01575 -10.01089 -9.98080 -9.97884 -9.97816 -9.96547 -9.95585 -9.95128 -9.94326 -9.90686 -1.01144 -0.98061 -0.96646 -0.89624 -0.80095 -0.76941 -0.75265 -0.72449 -0.68145 -0.65960 -0.63751 -0.60100 -0.57560 -0.54870 -0.51275 -0.49623 -0.47611 -0.46012 -0.44204 -0.43236 -0.41565 -0.40939 -0.39882 -0.39484 -0.38994 -0.38269 -0.37470 -0.36845 -0.35523 -0.35388 -0.35099 -0.32785 -0.31893 -0.28561 -0.27836 -0.26340 -0.25244 -0.24502 -0.22342 -0.22188 -0.22013 -0.16098 -0.10138 -0.07162 -0.05221 -0.02821 0.01260 0.01636 0.05216 0.05460 0.05482 0.08308 0.08868 0.10068 0.10081 0.11411 0.13268 0.13688 0.14327 0.15914 0.16667 0.17046 0.17403 0.17593 0.18071 0.18633 0.21860 0.22910 0.23230 0.23925 0.24476 0.24641 0.25058 0.25805 0.26549 0.27915 0.28755 0.30072 0.30615 0.31029 0.32281 0.33316 0.33838 0.34267 0.34593 0.34902 0.35886 0.36431 0.38160 0.39777 0.40339 0.41424 0.42324 0.43260 0.43475 0.44107 0.44286 0.46509 0.46520 0.47757 0.48560 0.50252 0.51938 0.54023 0.54953 0.56926 0.58975 0.62222 0.64757 0.65543 0.67443 0.70304 0.70813 0.74706 0.77447 0.78625 0.79266 0.80794 0.83111 0.84034 0.85692 0.86705 0.88302 0.93516 0.94450 0.95918 0.98053 0.99557 1.03602 1.04334 1.04915 1.05325 1.05571 1.09624 1.11528 1.12299 1.14989 1.16911 1.19054 1.24708 1.27865 1.38129 1.43657 1.65379 1.69505 1.78406 7.78566 22.23554 22.42395 22.48539 22.50912 22.54309 22.56135 22.61588 22.62058 22.66445 22.70047 22.73510 31.52737 41.50718 41.51974 41.56308 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 O N C C C C C C C C C C C H H H H H H H H 0.116937 -0.242840 -0.206319 -0.131150 0.046503 0.445211 -0.286803 -0.058264 0.445551 -0.266059 0.187466 0.173767 -0.667360 -0.299452 -0.777614 -0.489818 0.290753 0.248206 0.234496 0.234453 0.268627 0.248142 0.237434 0.248130 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O O O N C C C C C C C C C C C 0.116937 -0.242840 -0.206319 -0.131150 0.046503 0.445211 -0.286803 -0.058264 0.445551 0.024694 0.187466 0.173767 -0.667360 -0.051246 -0.040037 0.243888 0.00000 -1.04045194e+00 1.97020333e+00 3.28317624e-03 2.37042949e+02 1.69495752e+00 1.99325542e+02 -1.43814277e-02 2.32972169e-02 6.46274382e+01 -23.6855 -1.1135 -0.9024 -0.0004 -0.0003 -0.0002 6.8250 30.0526 47.3413 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 -23.5958 30.0335 47.3265 73.4718 93.8172 141.2546 145.9380 174.2838 209.6433 227.0550 227.9632 272.8494 285.3729 337.8221 367.6830 382.1737 397.2847 429.7621 457.7460 470.4479 543.0954 572.4768 618.2996 673.2354 721.4213 736.7618 746.7857 814.4829 853.8528 853.9095 893.1441 917.7910 987.4531 1008.1069 1020.8334 1048.7933 1074.2305 1101.0574 1138.5457 1145.2834 1210.3559 1229.9231 1268.0729 1302.2278 1330.1410 1356.9735 1394.9748 1435.4626 1440.7048 1450.3254 1454.4098 1461.5751 1468.7403 1525.9146 1536.1913 1553.0801 1566.6960 1585.0121 2986.3860 3014.7248 3063.2611 3126.2295 3131.3076 3142.0101 3147.5552 3168.3267 1.0276 3.8696 8.6778 4.8399 5.2285 9.2312 6.9077 4.3169 1.2323 9.7133 3.7291 4.8534 6.1937 9.5817 6.6847 4.6173 5.0111 4.2801 11.4106 6.9372 6.7495 5.0191 7.9986 6.8787 4.9308 8.5733 7.4079 9.2255 1.9319 6.9232 3.3649 4.8394 2.0221 1.3673 4.4210 1.6172 3.0599 1.2356 1.4694 1.7546 3.5930 3.4747 3.0065 6.6242 8.7559 4.6699 1.2498 1.3926 1.9135 1.0701 1.0534 1.3519 1.0461 6.3142 9.6966 10.5606 8.3429 7.4534 1.0389 1.0276 1.0968 1.0982 1.1055 1.1068 1.0890 1.0977 0.0003 0.0021 0.0115 0.0154 0.0271 0.1085 0.0867 0.0773 0.0319 0.2950 0.1142 0.2129 0.2972 0.6443 0.5325 0.3973 0.4660 0.4658 1.4087 0.9046 1.1729 0.9691 1.8016 1.8369 1.5120 2.7419 2.4341 3.6058 0.8299 2.9743 1.5815 2.4017 1.1617 0.8187 2.7145 1.0481 2.0804 0.8825 1.1223 1.3560 3.1012 3.0969 2.8484 6.6184 9.1274 5.0664 1.4330 1.6906 2.3401 1.3262 1.3128 1.7015 1.3295 8.6622 13.4821 15.0081 12.0653 11.0324 5.4588 5.5027 6.0637 6.3238 6.3866 6.4377 6.3568 6.4923 0.6235 7.7519 0.5109 5.1240 0.0581 0.6113 0.1086 2.7842 0.5917 1.0630 6.3779 0.3684 0.0262 2.8922 4.6017 15.0795 7.1837 0.5830 1.3675 0.0594 1.5624 15.6986 24.4748 0.5534 6.4238 28.2515 5.3352 59.4880 13.0339 19.3637 13.7485 6.9387 44.3685 1.5878 47.0684 9.8021 59.9514 0.0037 50.0804 31.8592 15.5489 250.9083 58.1077 219.0118 20.9479 27.0321 29.8427 26.0137 42.2106 35.9792 14.1836 12.1854 17.9789 34.5398 460.6999 146.4401 117.1991 29.8013 9.3835 36.8629 13.7939 4.7572 21.0440 23.4098 4.9377 7.4610 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 -0.32 0.39 -0.34 0.31 -0.39 -0.35 0.00 0.00 0.50 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.25 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 -0.34 0.00 0.00 0.11 0.00 0.00 -0.01 0.01 -0.09 -0.13 -0.01 0.09 -0.13 0.00 0.00 -0.26 -0.13 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