Gaussian 09 GINC-KIMIK2027 CBGUSER 000296861 EM64L-G09RevD.01 22-Apr-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 240.03179999999986 0 1 AuxInfo=1/0/N:12,14,8,10,11,7,9,13,4,3,6,5,1,2/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/rA:21BrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2s3;s2s4;s3;s4;s5;s6;s7;s8;s1s9s11;s10s12;s7;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10690.inp" -scrdir="/scratch/" chk=000296861.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 000296861 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 14 13 5 6 4 5 7 6 8 9 10 11 15 12 16 13 17 14 18 13 19 14 20 21 1.9133 1.4066 1.4125 1.4532 1.4309 1.3908 1.4283 1.3921 1.3886 1.3878 1.4018 1.0889 1.4005 1.088 1.3988 1.0888 1.4004 1.0862 1.401 1.0914 1.4044 1.0894 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 5 3 3 6 2 2 3 2 2 4 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 1 1 9 10 10 12 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 5 7 7 6 8 8 3 9 9 4 10 10 11 15 15 12 16 16 13 17 17 14 18 18 13 19 19 14 20 20 9 11 11 12 21 21 104.6142 105.719 135.387 118.8939 105.8412 135.3865 118.7723 111.9818 124.2461 123.7721 111.8437 124.3006 123.8557 118.6339 120.7603 120.6058 118.2755 120.712 121.0125 115.1514 121.8652 122.9835 115.8833 121.8123 122.3044 120.5045 119.3657 120.1298 121.5901 119.2962 119.1137 118.2535 118.7023 123.0442 121.6231 119.0814 119.2954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 2 2 3 3 2 2 4 4 3 3 15 15 4 4 16 16 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 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 5 5 6 6 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 3 9 4 10 6 8 6 8 2 9 2 9 11 15 11 15 2 10 2 10 12 16 12 16 13 17 13 17 14 18 14 18 13 19 13 19 14 20 14 20 1 11 1 11 12 21 12 21 1 9 1 9 10 21 10 21 -0.0034 -179.9952 0.0014 -179.9965 -0.003 179.9927 -179.9984 -0.0026 0.0041 179.996 -179.9996 -0.0078 179.9909 -0.0063 -0.004 179.9988 0.001 179.9989 -179.9955 0.0023 179.9965 -0.0003 -0.0082 179.995 -179.9989 -0.0107 0.0102 179.9984 179.9979 -0.0081 0.0003 179.9943 0.0124 179.9986 -179.9904 -0.0041 0.0118 -179.9931 -179.9914 0.0037 -179.9967 -0.0014 0.0153 -179.9894 0.0031 179.9988 -179.9909 0.0048 179.9854 -0.0099 -0.0008 -179.996 -0.0094 179.9949 179.9955 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 4753 NPrTT= 24390 LenC2= 4500 LenP2D= 15922. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 4.78D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01661 0.01704 0.01826 0.01849 0.01901 0.01944 0.02051 0.02065 0.02070 0.02072 0.02090 0.02092 0.02141 0.02144 0.02158 0.02165 0.02175 0.02179 0.15639 0.16000 0.16000 0.16000 0.16000 0.16001 0.16105 0.18086 0.21559 0.22159 0.22471 0.22665 0.24528 0.24726 0.24969 0.25000 0.27966 0.34591 0.34722 0.34841 0.34894 0.34993 0.35016 0.35064 0.35099 0.35302 0.39615 0.41351 0.42265 0.42432 0.43005 0.43635 0.43828 0.44672 0.45421 0.46300 0.46582 0.47128 0.49765 RFO step: Lambda=-7.48570222D-06. 1 2 0.00082489 0.00000058 0.00000048 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.70730 2.67342 2.68623 2.76133 2.69788 2.67026 2.69735 2.67219 2.64606 2.64455 2.67033 2.06859 2.67034 2.06974 2.66838 2.06380 2.67566 2.06594 2.68003 2.06609 2.68770 2.06948 2.06976 1.83560 1.85166 2.36181 2.06972 1.85174 2.35791 2.07354 1.94463 2.17458 2.16398 1.94116 2.18057 2.16145 2.07954 2.11548 2.08816 2.06867 2.11218 2.10234 2.01738 2.12685 2.13896 2.03093 2.12112 2.13114 2.09368 2.09739 2.09211 2.11456 2.08681 2.08182 2.06867 2.07245 2.14207 2.11722 2.08031 2.08566 -0.00001 -3.14159 0.00000 -3.14158 -0.00001 3.14158 -3.14159 0.00000 0.00001 -3.14159 -3.14159 -0.00001 3.14158 -0.00001 0.00000 -3.14159 0.00001 3.14159 -3.14158 0.00000 3.14159 0.00000 -0.00001 3.14159 3.14159 -0.00003 0.00001 3.14158 3.14158 -0.00002 0.00000 3.14158 0.00001 -3.14159 -3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00001 -3.14159 0.00000 0.00003 -3.14157 0.00000 -3.14159 -3.14158 0.00001 3.14158 -0.00001 -0.00001 3.14159 -0.00001 3.14159 3.14159 -0.00001 0.00019 0.00061 0.00063 0.00012 -0.00070 0.00000 -0.00071 0.00003 0.00045 0.00010 -0.00025 -0.00007 -0.00040 -0.00014 -0.00080 -0.00017 -0.00052 -0.00007 0.00015 -0.00014 0.00003 -0.00004 -0.00005 0.00005 0.00027 -0.00010 -0.00016 0.00025 -0.00011 -0.00014 -0.00029 -0.00003 0.00032 -0.00027 0.00009 0.00018 0.00005 -0.00006 0.00001 0.00002 -0.00006 0.00003 -0.00033 0.00025 0.00008 -0.00002 0.00003 -0.00001 -0.00012 0.00029 -0.00017 0.00008 0.00006 -0.00013 0.00001 -0.00026 0.00025 -0.00012 0.00009 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00052 0.00007 0.00006 -0.00034 -0.00011 0.00006 -0.00010 -0.00002 -0.00010 -0.00008 -0.00025 0.00003 -0.00020 0.00002 -0.00034 0.00004 -0.00022 0.00004 0.00002 -0.00002 0.00010 -0.00002 -0.00002 -0.00051 -0.00010 -0.00007 0.00017 -0.00003 -0.00011 0.00014 0.00034 -0.00037 0.00003 0.00029 -0.00028 -0.00001 -0.00012 0.00023 -0.00011 -0.00017 0.00013 0.00005 -0.00034 0.00025 0.00009 -0.00006 0.00008 -0.00002 -0.00024 0.00019 0.00005 0.00007 -0.00006 -0.00001 -0.00027 -0.00024 0.00051 0.00004 -0.00013 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00137 0.00161 0.00167 0.00024 -0.00187 0.00011 -0.00191 0.00016 0.00109 0.00029 -0.00054 -0.00019 -0.00088 -0.00038 -0.00178 -0.00051 -0.00113 -0.00018 0.00045 -0.00042 0.00019 -0.00008 -0.00012 0.00061 0.00090 -0.00030 -0.00060 0.00080 -0.00029 -0.00051 -0.00119 -0.00018 0.00137 -0.00112 0.00042 0.00070 0.00020 -0.00029 0.00009 0.00004 -0.00030 0.00026 -0.00151 0.00134 0.00017 -0.00004 0.00016 -0.00011 -0.00059 0.00187 -0.00128 0.00036 0.00045 -0.00081 0.00002 -0.00115 0.00113 -0.00055 0.00046 0.00009 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00084 0.00168 0.00173 -0.00009 -0.00198 0.00017 -0.00201 0.00014 0.00099 0.00021 -0.00079 -0.00017 -0.00108 -0.00036 -0.00213 -0.00047 -0.00135 -0.00014 0.00048 -0.00044 0.00029 -0.00010 -0.00014 0.00010 0.00080 -0.00037 -0.00043 0.00077 -0.00040 -0.00037 -0.00084 -0.00055 0.00139 -0.00082 0.00014 0.00069 0.00007 -0.00005 -0.00002 -0.00013 -0.00018 0.00031 -0.00184 0.00159 0.00025 -0.00010 0.00023 -0.00013 -0.00083 0.00205 -0.00122 0.00043 0.00038 -0.00082 -0.00025 -0.00139 0.00164 -0.00051 0.00034 0.00018 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 3.70814 2.67510 2.68796 2.76123 2.69590 2.67042 2.69534 2.67233 2.64705 2.64476 2.66954 2.06843 2.66925 2.06938 2.66625 2.06334 2.67432 2.06580 2.68051 2.06565 2.68799 2.06938 2.06962 1.83569 1.85245 2.36145 2.06929 1.85251 2.35751 2.07317 1.94379 2.17403 2.16537 1.94034 2.18071 2.16214 2.07962 2.11543 2.08814 2.06854 2.11200 2.10265 2.01554 2.12843 2.13921 2.03082 2.12135 2.13101 2.09285 2.09945 2.09089 2.11500 2.08719 2.08100 2.06842 2.07106 2.14371 2.11670 2.08065 2.08583 0.00001 3.14159 0.00000 3.14159 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -0.00001 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000799 0.000192 0.003805 0.000825 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.772348e-06 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 1 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 14 13 5 6 4 5 7 6 8 9 10 11 15 12 16 13 17 14 18 13 19 14 20 21 1.9618 1.4147 1.4215 1.4612 1.4277 1.413 1.4274 1.4141 1.4002 1.3994 1.4131 1.0947 1.4131 1.0953 1.412 1.0921 1.4159 1.0932 1.4182 1.0933 1.4223 1.0951 1.0953 -DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 5 4 4 5 3 3 6 2 2 3 2 2 4 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 1 1 9 10 10 12 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 5 7 7 6 8 8 3 9 9 4 10 10 11 15 15 12 16 16 13 17 17 14 18 18 13 19 19 14 20 20 9 11 11 12 21 21 105.1719 106.092 135.3218 118.5861 106.0967 135.0981 118.8052 111.419 124.5941 123.9868 111.2203 124.9376 123.8421 119.149 121.2082 119.6428 118.5261 121.0188 120.4551 115.5875 121.8593 122.5532 116.3635 121.531 122.1054 119.9591 120.1718 119.8691 121.1556 119.5651 119.2793 118.5261 118.7425 122.7314 121.3075 119.1931 119.4994 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 6 6 5 5 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 2 2 3 3 2 2 4 4 3 3 15 15 4 4 16 16 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 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 5 5 6 6 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 3 9 4 10 6 8 6 8 2 9 2 9 11 15 11 15 2 10 2 10 12 16 12 16 13 17 13 17 14 18 14 18 13 19 13 19 14 20 14 20 1 11 1 11 12 21 12 21 1 9 1 9 10 21 10 -0.0006 180.0001 0.0001 180.0006 -0.0007 -180.0009 -180.0 -0.0001 0.0008 180.0002 180.0002 -0.0005 -180.0009 -0.0007 0.0 180.0001 0.0004 179.9999 180.0006 0.0 -180.0002 0.0 -0.0004 179.9998 -180.0002 -0.0015 0.0005 179.9992 -180.0005 -0.0011 0.0001 179.9995 0.0005 180.0003 -179.9997 0.0001 0.0005 180.0005 180.0004 0.0004 -179.9996 -0.0001 0.0017 -179.9988 0.0001 -180.0 180.0007 0.0006 -180.0009 -0.0004 -0.0007 179.9998 -0.0004 -180.0003 -180.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.03179999999986 AuxInfo=1/0/N:12,14,8,10,11,7,9,13,4,3,6,5,1,2/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/rA:21BrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2s3;s2s4;s3;s4;s5;s6;s7;s8;s1s9s11;s10s12;s7;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.325703 0.000000 4.692385 2.352157 0.000000 6.103270 2.352985 1.453225 0.000000 4.127407 1.406602 1.430869 2.299117 0.000000 6.357731 1.412510 2.298930 1.428298 2.230765 0.000000 4.185500 3.643413 1.390825 2.631327 2.430013 3.681505 0.000000 7.315806 3.645915 2.632514 1.392119 3.683185 2.427374 3.434301 0.000000 2.854970 2.470805 2.486847 3.641434 1.388555 3.577336 2.875487 4.999801 0.000000 7.694523 2.475993 3.640806 2.484871 3.575980 1.387798 4.997567 2.872313 4.870727 0.000000 2.863193 4.152965 2.401712 3.828729 2.754077 4.607063 1.401845 4.793784 2.460960 5.986947 0.000000 8.499869 4.148017 3.824801 2.397209 4.600811 2.743104 4.790501 1.400515 5.981573 2.448647 6.115173 0.000000 1.913271 3.687538 2.779512 4.193393 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21304 0.79024 0.95496 1.35859 1.35721 0.17653 0.51626 0.55096 0.00983 0.02700 0.01964 1.13237 0.85926 0.95466 0.90265 0.98201 1.18012 1.26381 0.18026 0.34009 0.45730 1.17425 0.81382 0.75177 0.41289 0.91851 0.91441 0.81678 -0.10770 -0.13932 0.23047 1.17426 0.81382 0.75224 0.40525 0.92024 0.91341 0.81536 -0.10829 -0.12853 0.23001 1.17439 0.81376 0.77183 0.33440 0.87041 0.85164 0.83440 -0.07193 0.03432 0.20341 1.17440 0.81376 0.77208 0.33892 0.84685 0.87089 0.83648 -0.06668 0.03851 0.20447 1.17433 0.81403 0.75060 0.54536 0.91817 0.94888 0.76742 0.06378 0.17036 0.23208 1.17433 0.81403 0.75011 0.54584 0.92047 0.94744 0.76767 0.06084 0.18023 0.23438 1.17427 0.81406 0.74771 0.53993 0.90563 0.95285 0.80152 0.00489 0.14865 0.21768 1.17430 0.81411 0.74890 0.54180 0.91085 0.95652 0.78482 0.03999 0.15098 0.23902 1.17434 0.81408 0.75253 0.51216 0.93152 0.91530 0.78614 0.04515 0.03237 0.22583 1.17437 0.81413 0.75392 0.51529 0.92954 0.92519 0.76902 0.07873 0.03411 0.24602 1.17446 0.81400 0.74737 0.66203 0.78396 0.94482 0.82912 -0.05136 0.03841 0.27684 1.17439 0.81414 0.75598 0.52223 0.94088 0.91663 0.75902 0.12748 -0.03977 0.24312 0.51660 0.23105 0.51826 0.23536 0.50932 0.20981 0.51427 0.22246 0.51343 0.23684 0.51806 0.25065 0.51725 0.24758 2.2134 1.4845 0.0001 2.6651 -85.8750 -80.5142 -94.6652 -1.4151 0.0004 0.0004 1.1431 6.5040 -7.6471 -1.4151 0.0004 0.0004 198.9981 22.0643 -0.0012 46.2133 2.1989 0.0025 41.9777 0.1728 0.0004 -0.0003 -4401.1118 -650.6867 -109.9524 -70.7340 -0.0060 -64.9374 -0.0020 -0.0023 -0.0051 -805.2747 -842.7467 -150.4269 0.0003 0.0031 -19.0957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.03179999999986 AuxInfo=1/0/N:12,14,8,10,11,7,9,13,4,3,6,5,1,2/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/rA:21BrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2s3;s2s4;s3;s4;s5;s6;s7;s8;s1s9s11;s10s12;s7;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.405756 0.000000 4.771181 2.348354 0.000000 6.191026 2.350924 1.461232 0.000000 4.200446 1.414714 1.427655 2.308652 0.000000 6.452824 1.421491 2.308500 1.427374 2.252704 0.000000 4.251753 3.661803 1.413039 2.658622 2.442413 3.712497 0.000000 7.417783 3.668305 2.657428 1.414063 3.713185 2.445819 3.467604 0.000000 2.913493 2.492280 2.496760 3.663285 1.400236 3.610960 2.887602 5.040409 0.000000 7.802043 2.501503 3.661646 2.494128 3.610799 1.399435 5.038559 2.889090 4.918052 0.000000 2.921626 4.191030 2.436928 3.869942 2.784497 4.656764 1.413078 4.841165 2.484107 6.047471 0.000000 8.619723 4.189503 3.863336 2.429995 4.649450 2.776664 4.838416 1.413081 6.041355 2.473959 6.179144 0.000000 1.961818 3.722794 2.809580 4.233114 2.379576 4.595422 2.451466 5.459523 1.412044 5.977483 1.418213 6.660071 0.000000 8.784957 3.741988 4.247807 2.824322 4.609027 2.392276 5.475722 2.469660 5.991132 1.415899 6.681587 1.422269 6.875222 0.000000 5.094621 4.538071 2.190406 3.020643 3.448026 4.307747 1.094653 3.382943 3.982124 5.512670 2.173741 4.795592 3.441352 5.684971 0.000000 7.574027 4.540369 3.014915 2.189836 4.304014 3.449956 3.378043 1.095259 5.509728 3.984292 4.790348 2.182962 5.662888 3.461650 2.949820 0.000000 3.044418 2.789994 3.486699 4.484766 2.183514 4.127244 3.979683 5.894316 1.092117 5.289687 3.481490 6.759793 2.201399 6.508581 5.074233 6.466034 0.000000 8.198490 2.794994 4.481382 3.483456 4.123871 2.180321 5.890289 3.982264 5.285479 1.093249 6.763997 3.474268 6.493172 2.201215 6.467277 5.077494 5.442111 0.000000 3.006892 5.284191 3.431660 4.808937 3.877582 5.703606 2.178331 5.627091 3.463292 7.083083 1.093328 7.011433 2.179708 7.633234 2.503991 5.399440 4.373470 7.833560 0.000000 9.572625 5.284366 4.801660 3.424605 5.696905 3.871607 5.623134 2.173293 7.077608 3.455792 7.009403 1.095124 7.611212 2.178451 5.402662 2.508589 7.830330 4.369508 7.759754 0.000000 9.831415 4.656581 5.340605 3.919434 5.637865 3.390750 6.568770 3.453561 7.000999 2.171910 7.775579 2.180963 7.938731 1.095269 6.748675 4.355074 7.445954 2.531339 8.728243 2.497186 0.000000 2.1309160 0.2106601 0.1917080 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= 153 153 153 153 153 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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= 4753 NPrTT= 24390 LenC2= 4495 LenP2D= 15855. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 5.24D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 152 152 152 153 153 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -549.190861152293 -549.228964010137 -0.038102857844 -549.327351080151 -0.098387070014 -549.035826433385 0.291524646766 -549.339403904675 -0.303577471290 -549.371446440052 -0.032042535377 -549.371655780486 -0.000209340434 -549.371660438040 -0.000004657554 -549.371662954591 -0.000002516551 -549.371663158060 -0.000000203469 -549.371663186914 -0.000000028854 -549.371663189289 -0.000000002375 -549.371663189509 -0.000000000221 -549.371663189520 -0.000000000011 -549.371663189512 0.000000000008 -549.371663190 15 5.383016327685e+02 -2.790497433627e+03 9.438692274506e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080752. IVT= 92527 IEndB= 92527 NGot= 939524096 MDV= 866341475 LenX= 866341475 LenY= 866317009 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.70805716e-01 5.84051363e-01 3.50381267e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.018211893 -0.003572117 -0.000002256 -0.000741986 -0.000731073 -0.000001700 0.009081350 -0.015706564 -0.000008211 -0.009201024 -0.013917939 -0.000005728 0.001281374 0.004060913 0.000015228 -0.000930749 0.001843434 -0.000000135 -0.001883458 0.009031372 -0.000010249 0.002252751 0.009952757 0.000012146 0.001727401 -0.007105220 -0.000016421 -0.001526876 -0.005818410 0.000003079 -0.004428467 0.013966055 0.000020470 0.006892108 0.010082808 -0.000013283 -0.000199073 -0.001904649 -0.000001522 0.012090650 -0.004545402 0.000010777 -0.000388704 0.004015225 -0.000001813 0.000180130 0.004908263 0.000003043 -0.000933593 -0.001812593 0.000006775 0.000628292 -0.004548827 -0.000005658 -0.001947828 0.000125715 -0.000002934 0.003208113 0.002463522 -0.000002716 0.003051484 -0.000787271 0.000001107 0.018211893 0.005469150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -549.375227525228 -549.375252052094 -0.000024526866 -549.375245225940 0.000006826154 -549.375259726848 -0.000014500907 -549.375260170743 -0.000000443895 -549.375260217641 -0.000000046898 -549.375260225297 -0.000000007656 -549.375260225701 -0.000000000405 -549.375260225722 -0.000000000020 -549.375260225747 -0.000000000026 -549.375260226 10 5.378051835327e+02 -2.776299675648e+03 9.370642703998e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080752. IVT= 92527 IEndB= 92527 NGot= 939524096 MDV= 866341475 LenX= 866341475 LenY= 866317009 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21434 0.78527 0.94528 1.35606 1.35737 0.18680 0.52359 0.55704 0.00971 0.02733 0.02045 1.13238 0.85926 0.95489 0.90530 0.97522 1.17954 1.26372 0.18521 0.34587 0.45956 1.17427 0.81385 0.75007 0.43654 0.91219 0.91099 0.81368 -0.11273 -0.13609 0.23196 1.17428 0.81385 0.75045 0.42968 0.91255 0.91016 0.81264 -0.11141 -0.12929 0.23205 1.17440 0.81379 0.77074 0.34664 0.86555 0.84878 0.83381 -0.07311 0.02710 0.20502 1.17442 0.81378 0.77103 0.35152 0.84199 0.86772 0.83477 -0.06884 0.03330 0.20586 1.17437 0.81405 0.75040 0.55758 0.90844 0.94212 0.76370 0.06142 0.16806 0.23667 1.17437 0.81406 0.74986 0.55943 0.91080 0.94015 0.76296 0.05789 0.17747 0.23883 1.17430 0.81408 0.74791 0.54914 0.89683 0.94990 0.79855 -0.00006 0.14789 0.22250 1.17433 0.81413 0.74852 0.55255 0.90178 0.95104 0.78181 0.03763 0.14621 0.24295 1.17438 0.81411 0.75333 0.52372 0.92621 0.90912 0.78139 0.03882 0.03860 0.23123 1.17441 0.81416 0.75393 0.52661 0.92356 0.91773 0.76429 0.07607 0.03604 0.24984 1.17453 0.81402 0.74794 0.67115 0.76286 0.93406 0.82216 -0.02301 0.03055 0.27409 1.17442 0.81416 0.75593 0.53465 0.93524 0.90788 0.75431 0.12473 -0.03351 0.24683 0.51387 0.23793 0.51492 0.24338 0.50757 0.21435 0.51112 0.23085 0.51197 0.23834 0.51516 0.25598 0.51486 0.25247 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O C C C C C C C C C C C C H H H H H H H 0.016763 -0.260942 0.205286 0.205056 0.187278 0.174461 -0.376801 -0.385811 -0.301020 -0.350955 -0.190908 -0.236639 -0.208354 -0.214652 0.248198 0.241709 0.278076 0.258037 0.249694 0.228862 0.232664 0.00000 9.27485566e-01 6.07918199e-01 1.78717913e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3574 1.5452 0.0000 2.8187 -85.9220 -80.4815 -95.1744 -1.5168 0.0001 0.0003 1.2706 6.7112 -7.9818 -1.5168 0.0001 0.0003 207.1631 23.2932 0.0034 47.4906 3.1548 0.0020 43.2111 0.3285 0.0015 0.0000 -4518.0989 -657.4697 -111.1642 -73.6184 -0.0262 -67.8210 -0.0051 -0.0310 -0.0082 -824.3272 -868.6050 -152.6273 0.0004 -0.0081 -19.8940 0 -549.3752602 9.518E-9 3.957E-4 0.9446797,4.9895828,-5.9342626,-1.1276882,0.0000812,0.0002351 C01 [X(C12H7Br1O1)] 0.9274856 0.6079182 0.0000179 @ -0.000204280 0.000028919 -0.000000366 -0.000060289 -0.000535515 -0.000000330 0.000062002 -0.000742968 -0.000001279 -0.000062386 -0.000750976 0.000000309 -0.000334904 0.001547505 0.000001696 0.000666056 0.001073823 -0.000000725 -0.000257540 -0.000179139 -0.000000586 0.000446837 0.000011771 0.000000786 -0.001019681 -0.000198882 -0.000001478 0.000401293 0.000256988 0.000000589 0.000148217 0.000662179 0.000000675 -0.000554462 0.000216602 -0.000000500 0.001025355 -0.000672221 0.000000287 -0.000156405 -0.000452774 0.000000449 0.000009625 -0.000081131 -0.000000108 -0.000017571 -0.000144821 0.000000168 -0.000028163 0.000189267 0.000000900 0.000006680 0.000076043 -0.000000524 -0.000067251 -0.000258102 0.000000204 0.000032043 -0.000090234 -0.000000345 -0.000035176 0.000043666 0.000000179 240.03179999999986 AuxInfo=1/0/N:12,14,8,10,11,7,9,13,4,3,6,5,1,2/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/rA:21BrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2s3;s2s4;s3;s4;s5;s6;s7;s8;s1s9s11;s10s12;s7;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000296861 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C12H7BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.03179999999986 0 1 AuxInfo=1/0/N:12,14,8,10,11,7,9,13,4,3,6,5,1,2/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/rA:21BrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2s3;s2s4;s3;s4;s5;s6;s7;s8;s1s9s11;s10s12;s7;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11021.inp" -scrdir="/scratch/" chk=000296861-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 000296861 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001539 0.000400 0.003008 0.001020 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -8.311732e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 752.0549518100 155 359 155 47 47 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 21 21 21 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 0 240.03179999999986 AuxInfo=1/0/N:12,14,8,10,11,7,9,13,4,3,6,5,1,2/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/rA:21BrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2s3;s2s4;s3;s4;s5;s6;s7;s8;s1s9s11;s10s12;s7;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.405757 0.000000 4.771182 2.348354 0.000000 6.191027 2.350925 1.461232 0.000000 4.200446 1.414714 1.427656 2.308653 0.000000 6.452824 1.421491 2.308500 1.427374 2.252705 0.000000 4.251753 3.661803 1.413039 2.658622 2.442413 3.712497 0.000000 7.417783 3.668305 2.657427 1.414062 3.713185 2.445819 3.467604 0.000000 2.913493 2.492280 2.496760 3.663285 1.400235 3.610960 2.887601 5.040409 0.000000 7.802044 2.501504 3.661647 2.494128 3.610800 1.399435 5.038559 2.889091 4.918052 0.000000 2.921626 4.191030 2.436928 3.869942 2.784496 4.656765 1.413078 4.841165 2.484107 6.047472 0.000000 8.619723 4.189502 3.863335 2.429994 4.649450 2.776664 4.838416 1.413081 6.041355 2.473959 6.179144 0.000000 1.961818 3.722794 2.809580 4.233114 2.379576 4.595422 2.451465 5.459522 1.412044 5.977483 1.418212 6.660070 0.000000 8.784957 3.741988 4.247807 2.824322 4.609028 2.392276 5.475722 2.469660 5.991132 1.415899 6.681588 1.422269 6.875222 0.000000 5.094621 4.538071 2.190405 3.020643 3.448025 4.307746 1.094653 3.382942 3.982124 5.512670 2.173741 4.795591 3.441351 5.684971 0.000000 7.574027 4.540369 3.014914 2.189835 4.304014 3.449956 3.378043 1.095259 5.509727 3.984292 4.790348 2.182962 5.662887 3.461650 2.949820 0.000000 3.044418 2.789995 3.486700 4.484767 2.183514 4.127245 3.979683 5.894317 1.092118 5.289687 3.481490 6.759793 2.201400 6.508582 5.074233 6.466034 0.000000 8.198491 2.794994 4.481382 3.483456 4.123872 2.180321 5.890289 3.982265 5.285480 1.093249 6.763997 3.474268 6.493173 2.201216 6.467277 5.077494 5.442112 0.000000 3.006892 5.284191 3.431661 4.808937 3.877582 5.703606 2.178331 5.627090 3.463291 7.083084 1.093328 7.011433 2.179707 7.633235 2.503991 5.399440 4.373470 7.833560 0.000000 9.572625 5.284367 4.801660 3.424604 5.696905 3.871607 5.623135 2.173294 7.077608 3.455792 7.009403 1.095124 7.611213 2.178451 5.402662 2.508590 7.830331 4.369509 7.759755 0.000000 9.831415 4.656581 5.340604 3.919433 5.637865 3.390749 6.568770 3.453561 7.000999 2.171910 7.775579 2.180962 7.938731 1.095268 6.748674 4.355074 7.445955 2.531339 8.728243 2.497185 0.000000 C12H7BrO 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 0 240.03179999999986 AuxInfo=1/0/N:12,14,8,10,11,7,9,13,4,3,6,5,1,2/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/rA:21BrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2s3;s2s4;s3;s4;s5;s6;s7;s8;s1s9s11;s10s12;s7;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1309161 0.2106601 0.1917080 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= 4753 NPrTT= 24390 LenC2= 4495 LenP2D= 15855. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 5.24D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -549.209327571677 -549.243904436591 -0.034576864914 -549.334553973624 -0.090649537033 -549.055907445995 0.278646527629 -549.343809253419 -0.287901807424 -549.375060267059 -0.031251013640 -549.375248628380 -0.000188361322 -549.375252928969 -0.000004300588 -549.375255401910 -0.000002472941 -549.375255658181 -0.000000256272 -549.375255683946 -0.000000025765 -549.375255686776 -0.000000002830 -549.375255686938 -0.000000000161 -549.375255686947 -0.000000000010 -549.375255686942 0.000000000005 -549.375255687 15 5.378053313541e+02 -2.776299924140e+03 9.370643852889e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=75081004. IVT= 92779 IEndB= 92779 NGot= 939524096 MDV= 866341223 LenX= 866341223 LenY= 866316757 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523727 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=74994748. 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.69D-15 1.52D-09 XBig12= 6.63D+02 1.96D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.69D-15 1.52D-09 XBig12= 8.93D+01 2.21D+00. 63 vectors produced by pass 2 Test12= 7.69D-15 1.52D-09 XBig12= 1.03D+00 2.15D-01. 63 vectors produced by pass 3 Test12= 7.69D-15 1.52D-09 XBig12= 1.22D-03 6.24D-03. 55 vectors produced by pass 4 Test12= 7.69D-15 1.52D-09 XBig12= 3.02D-07 9.14D-05. 13 vectors produced by pass 5 Test12= 7.69D-15 1.52D-09 XBig12= 2.98D-11 7.54D-07. 2 vectors produced by pass 6 Test12= 7.69D-15 1.52D-09 XBig12= 2.65D-15 5.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 322 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.983 -1.334 134.575 0.003 0.002 53.209 490.966 -2.859 309.882 0.005 0.005 77.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT946.500S 2018-04-22T03:13:46.000+02:00 -18.83348 -9.98125 -9.97539 -9.97423 -9.93510 -9.93296 -9.93250 -9.93190 -9.92815 -9.92466 -9.92391 -9.92283 -9.91857 -1.02280 -0.81129 -0.79478 -0.76075 -0.71953 -0.70705 -0.68490 -0.66401 -0.59773 -0.57647 -0.54875 -0.54145 -0.48507 -0.48098 -0.45723 -0.42879 -0.41779 -0.41526 -0.40898 -0.40382 -0.39278 -0.36456 -0.34588 -0.34573 -0.33801 -0.32577 -0.32301 -0.30824 -0.29159 -0.25965 -0.25269 -0.24928 -0.21693 -0.21018 -0.08016 -0.05292 -0.05118 -0.03993 -0.01926 0.04184 0.05030 0.05044 0.06674 0.07737 0.08368 0.09753 0.11716 0.11839 0.12395 0.13447 0.14524 0.16038 0.16566 0.17077 0.19236 0.20170 0.21233 0.22348 0.24016 0.25070 0.25995 0.26495 0.28218 0.28406 0.29402 0.30415 0.31980 0.32468 0.32510 0.33143 0.34238 0.34927 0.35546 0.36502 0.36937 0.37462 0.37537 0.38324 0.38522 0.40119 0.40203 0.40497 0.41721 0.43085 0.43136 0.44511 0.45080 0.46007 0.47064 0.47106 0.49107 0.52123 0.55155 0.57477 0.58263 0.58509 0.59357 0.60779 0.62871 0.63495 0.68002 0.69923 0.73606 0.75481 0.76871 0.80528 0.82214 0.84039 0.89435 0.90277 0.93470 0.94413 0.97056 0.97802 0.99994 1.00091 1.09902 1.10340 1.12833 1.13492 1.16841 1.18147 1.23586 1.26712 1.32377 1.40498 1.44849 1.75963 7.55188 22.24023 22.42721 22.50009 22.54314 22.55004 22.56698 22.60250 22.65652 22.68265 22.69902 22.75096 22.78923 41.52957 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 Br O C C C C C C C C C C C C H H H H H H H 0.016746 -0.260928 0.205285 0.205065 0.187319 0.174489 -0.376786 -0.385813 -0.301036 -0.351013 -0.190890 -0.236623 -0.208385 -0.214636 0.248193 0.241699 0.278067 0.258046 0.249687 0.228855 0.232657 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 Br O C C C C C C C C C C C C 0.016746 -0.260928 0.205285 0.205065 0.187319 0.174489 -0.128593 -0.144114 -0.022970 -0.092968 0.058797 -0.007768 -0.208385 0.018022 0.00000 9.53498482e-01 5.66417431e-01 1.80175917e-05 2.74982785e+02 -1.33358763e+00 1.34575456e+02 2.63547893e-03 1.68984119e-03 5.32090951e+01 -2.6582 -1.2530 -0.0006 -0.0003 0.0006 15.1935 58.4588 132.4638 141.0534 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 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