Gaussian 09 GINC-KIMIK2030 CBGUSER 000138521 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.02109999999988 0 1 AuxInfo=1/0/N:13,12,11,8,7,10,9,4,3,6,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22BrOC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s4;s5;s6s9;s7;s8s11;s2;s7;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11998.inp" -scrdir="/scratch/" chk=000138521.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138521 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 12 12 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 11 11 12 13 13 13 6 5 13 4 5 7 6 8 9 10 11 14 12 15 10 16 17 12 18 19 20 21 22 1.9086 1.3658 1.4246 1.4153 1.4044 1.4044 1.4043 1.4045 1.395 1.3952 1.3952 1.0878 1.3951 1.0859 1.3918 1.0842 1.0874 1.3917 1.0861 1.0861 1.0955 1.0954 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 3 3 11 4 4 12 5 5 10 6 6 9 7 7 12 8 8 11 2 2 2 20 20 21 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 13 13 13 13 5 7 7 6 8 8 3 9 9 4 10 10 11 14 14 12 15 15 10 16 16 9 17 17 12 18 18 11 19 19 20 21 22 21 22 22 116.8968 119.2721 119.2743 121.4537 119.2783 119.2773 121.4444 121.3593 117.9611 120.6796 123.7598 115.5591 120.6811 120.6812 121.1403 118.1785 120.6737 122.5149 116.8114 120.0525 124.6129 115.3347 120.0364 121.2117 118.7519 120.0434 119.9541 120.0025 120.0501 119.9815 119.9684 111.8231 106.9437 111.8296 106.536 112.7013 106.5425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 5 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 1 1 4 4 3 3 14 14 4 4 15 15 5 5 16 16 7 7 18 18 2 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 11 11 11 11 5 5 13 13 13 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 10 10 10 10 12 12 12 12 3 9 20 21 22 6 8 6 8 2 9 2 9 11 14 11 14 1 10 1 10 12 15 12 15 10 16 10 16 9 17 9 17 12 18 12 18 11 19 11 19 6 17 6 17 8 19 8 19 180.0 -0.0046 -63.7312 -179.9945 63.7308 0.0 179.9953 180.0 -0.0047 180.0 0.0048 0.0 -179.9952 -0.0048 -179.9938 179.9952 0.0062 180.0 0.0 0.0048 -179.9952 0.0095 179.9997 -179.9953 -0.0051 179.995 0.005 -0.0096 -179.9996 179.9952 0.0 -0.0048 180.0 0.0096 -179.9999 179.999 -0.0105 -0.0048 179.9952 -179.9955 0.0044 0.0095 -179.9951 -179.9996 -0.0042 -0.0048 179.9952 -179.9953 0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 132 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 22 22 22 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= 4560 NPrTT= 23076 LenC2= 4373 LenP2D= 15456. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 3.28D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01366 0.01981 0.01996 0.02001 0.02083 0.02089 0.02092 0.02093 0.02094 0.02106 0.02144 0.02162 0.02166 0.02168 0.02169 0.02180 0.02181 0.10113 0.10689 0.13676 0.16000 0.16000 0.16000 0.16000 0.16000 0.16020 0.16099 0.16398 0.17814 0.21964 0.22142 0.22545 0.22932 0.24495 0.24697 0.25004 0.25037 0.30992 0.34107 0.34183 0.34191 0.35069 0.35107 0.35265 0.35278 0.35286 0.35739 0.38290 0.38524 0.41376 0.42083 0.43748 0.44402 0.45658 0.45791 0.46057 0.46535 0.46829 0.48147 0.57077 RFO step: Lambda=-1.01532500D-05. 1 2 3 0.00088775 0.00000143 0.00000000 0.00000132 0.00000083 0.00000083 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 3.72386 2.64287 2.76156 2.74524 2.73038 2.70420 2.71941 2.70869 2.64426 2.62866 2.63975 2.06642 2.63983 2.06811 2.69865 2.06598 2.06692 2.70043 2.07004 2.07031 2.09352 2.07862 2.09352 2.05520 2.08335 2.08388 2.11595 2.05386 2.06460 2.16473 2.00476 2.17021 2.10821 2.10127 2.05519 2.12673 2.10873 2.06198 2.11248 2.11320 2.07099 2.09900 2.09189 2.11978 2.07151 2.10233 2.09839 2.08246 2.09410 2.09571 2.09338 2.10187 2.08963 2.09169 1.94223 1.83885 1.94223 1.91466 1.91005 1.91466 3.14158 -0.00001 -1.06763 -3.14157 1.06767 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 -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 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00024 0.00112 0.00136 -0.00056 -0.00026 -0.00020 -0.00040 -0.00031 -0.00015 -0.00016 -0.00003 -0.00010 -0.00005 -0.00013 -0.00006 -0.00025 -0.00018 -0.00056 -0.00011 -0.00011 -0.00028 -0.00022 -0.00028 -0.00009 0.00014 0.00009 -0.00023 -0.00011 0.00007 0.00004 0.00007 -0.00008 0.00001 0.00000 -0.00022 0.00021 -0.00012 0.00005 0.00008 -0.00010 0.00008 0.00002 -0.00010 0.00028 -0.00018 -0.00015 0.00016 -0.00001 0.00001 0.00018 -0.00018 0.00006 0.00012 -0.00019 -0.00020 -0.00032 -0.00020 0.00017 0.00036 0.00017 0.00000 0.00000 -0.00009 0.00000 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 0.00011 0.00088 0.00214 -0.00107 -0.00020 -0.00073 -0.00043 -0.00061 -0.00082 -0.00157 -0.00078 0.00003 -0.00086 -0.00011 -0.00030 -0.00050 -0.00018 -0.00050 -0.00025 -0.00025 -0.00024 -0.00073 -0.00024 -0.00171 -0.00013 0.00035 -0.00022 -0.00078 0.00000 0.00078 -0.00061 0.00016 0.00045 -0.00133 -0.00003 0.00136 -0.00032 -0.00090 0.00122 -0.00021 -0.00109 0.00131 -0.00020 -0.00023 0.00042 -0.00070 0.00034 0.00037 0.00004 0.00053 -0.00057 0.00015 0.00040 -0.00054 -0.00061 0.00017 -0.00060 0.00084 -0.00056 0.00084 0.00000 0.00000 0.00079 0.00000 -0.00079 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 0.00194 0.00190 0.00243 -0.00053 -0.00015 0.00025 -0.00048 -0.00015 0.00008 0.00075 0.00052 -0.00035 0.00049 -0.00028 0.00036 -0.00026 -0.00041 -0.00071 -0.00011 -0.00011 -0.00068 -0.00016 -0.00068 0.00009 0.00052 0.00014 -0.00066 -0.00024 0.00029 -0.00005 0.00059 -0.00057 -0.00002 0.00067 -0.00083 0.00016 -0.00036 0.00059 -0.00023 -0.00040 0.00095 -0.00056 -0.00030 0.00170 -0.00139 -0.00011 0.00065 -0.00054 0.00006 0.00090 -0.00096 0.00026 0.00064 -0.00090 -0.00097 -0.00289 -0.00097 0.00071 0.00322 0.00071 0.00000 0.00000 -0.00139 -0.00001 0.00137 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 0.00205 0.00279 0.00457 -0.00161 -0.00035 -0.00048 -0.00091 -0.00076 -0.00074 -0.00082 -0.00026 -0.00032 -0.00037 -0.00039 0.00006 -0.00076 -0.00059 -0.00121 -0.00036 -0.00035 -0.00091 -0.00089 -0.00092 -0.00162 0.00039 0.00049 -0.00088 -0.00102 0.00029 0.00073 -0.00002 -0.00040 0.00042 -0.00066 -0.00086 0.00152 -0.00068 -0.00031 0.00100 -0.00061 -0.00014 0.00075 -0.00050 0.00147 -0.00097 -0.00081 0.00099 -0.00017 0.00010 0.00143 -0.00154 0.00041 0.00103 -0.00145 -0.00158 -0.00272 -0.00157 0.00155 0.00265 0.00155 0.00000 0.00000 -0.00060 -0.00001 0.00058 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 3.72591 2.64566 2.76613 2.74363 2.73003 2.70372 2.71850 2.70793 2.64352 2.62784 2.63949 2.06610 2.63946 2.06772 2.69871 2.06522 2.06633 2.69921 2.06969 2.06996 2.09260 2.07773 2.09260 2.05359 2.08374 2.08437 2.11507 2.05284 2.06489 2.16546 2.00474 2.16981 2.10864 2.10060 2.05433 2.12825 2.10804 2.06167 2.11347 2.11259 2.07085 2.09975 2.09138 2.12126 2.07055 2.10152 2.09938 2.08229 2.09420 2.09714 2.09184 2.10228 2.09066 2.09025 1.94066 1.83613 1.94065 1.91621 1.91270 1.91621 3.14158 -0.00001 -1.06823 -3.14158 1.06825 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 -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 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001359 0.000224 0.003027 0.000888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.996642e-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 11 11 12 13 13 13 6 5 13 4 5 7 6 8 9 10 11 14 12 15 10 16 17 12 18 19 20 21 22 1.9706 1.3985 1.4614 1.4527 1.4449 1.431 1.439 1.4334 1.3993 1.391 1.3969 1.0935 1.3969 1.0944 1.4281 1.0933 1.0938 1.429 1.0954 1.0956 1.1078 1.1 1.1078 -DE/DX = 0.0002|-DE/DX = 0.0011|-DE/DX = 0.0014|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003 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 1 1 4 3 3 11 4 4 12 5 5 10 6 6 9 7 7 12 8 8 11 2 2 2 20 20 21 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 13 13 13 13 5 7 7 6 8 8 3 9 9 4 10 10 11 14 14 12 15 15 10 16 16 9 17 17 12 18 18 11 19 19 20 21 22 21 22 22 117.7546 119.3672 119.3976 121.2352 117.6774 118.2929 124.0297 114.8645 124.3439 120.7916 120.3938 117.7536 121.8526 120.8212 118.1428 121.036 121.0773 118.6588 120.2639 119.8562 121.4547 118.6891 120.4548 120.2289 119.3162 119.9828 120.0754 119.9417 120.4281 119.7267 119.8452 111.2817 105.3583 111.2816 109.702 109.4378 109.702 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002 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 13 13 5 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 1 1 4 4 3 3 14 14 4 4 15 15 5 5 16 16 7 7 18 2 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 11 11 11 5 5 13 13 13 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 10 10 10 10 12 12 12 3 9 20 21 22 6 8 6 8 2 9 2 9 11 14 11 14 1 10 1 10 12 15 12 15 10 16 10 16 9 17 9 17 12 18 12 18 11 19 11 19 6 17 6 17 8 19 8 179.9993 -0.0008 -61.1706 -179.9989 61.1729 -0.0001 -180.0002 -180.0001 -0.0001 180.0 0.0001 -0.0001 180.0 0.0 180.0002 -179.9999 0.0002 -179.9999 0.0001 0.0001 180.0001 0.0001 -180.0 180.0 -0.0001 -179.9999 0.0001 0.0 180.0 180.0 0.0 0.0 -180.0 0.0001 180.0001 -180.0001 -0.0001 0.0 -180.0 180.0001 0.0001 -0.0001 179.9999 -180.0001 -0.0001 -0.0001 180.0 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.02109999999988 AuxInfo=1/0/N:13,12,11,8,7,10,9,4,3,6,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22BrOC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s4;s5;s6s9;s7;s8s11;s2;s7;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 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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 H 1S 2S 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 22 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 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 H 1S|2S|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|22 H 1S|2S 1.21175 0.79237 1.17529 1.14246 1.35681 0.36231 0.34267 0.55107 0.01874 0.01684 0.02199 1.13220 0.85948 0.93791 0.87986 0.97102 1.19772 1.30590 0.11261 0.37481 0.46546 1.17420 0.81374 0.75423 0.40592 0.91484 0.93896 0.81824 -0.16325 -0.10191 0.21755 1.17425 0.81375 0.75760 0.37857 0.94066 0.91756 0.79981 -0.23052 -0.33156 0.18457 1.17434 0.81381 0.77459 0.29005 0.86051 0.89273 0.82138 -0.09493 0.07461 0.19495 1.17438 0.81386 0.73460 0.74401 0.85443 0.87040 0.85458 0.16559 0.00012 0.29154 1.17433 0.81399 0.75256 0.54149 0.94956 0.92944 0.75292 0.13892 0.10907 0.23410 1.17433 0.81397 0.75260 0.54338 0.93403 0.94186 0.75966 0.09278 0.15668 0.24205 1.17424 0.81408 0.74660 0.51148 0.94531 0.91568 0.81238 0.14156 0.05469 0.29355 1.17435 0.81398 0.75370 0.51793 0.91145 0.95493 0.76610 -0.06174 0.17412 0.21751 1.17437 0.81411 0.75485 0.51519 0.92452 0.94753 0.75721 -0.03941 0.14846 0.24294 1.17438 0.81410 0.75668 0.51395 0.94601 0.92965 0.75067 0.13458 -0.00635 0.24167 1.17427 0.81429 0.74881 0.67955 0.74657 0.94618 0.97568 0.08847 0.20630 0.18114 0.51624 0.21252 0.51621 0.22714 0.51895 0.22718 0.51744 0.23603 0.52038 0.24349 0.52047 0.24245 0.51587 0.25730 0.51628 0.23084 0.51589 0.25725 -2.7689 0.7786 0.0000 2.8763 -67.9689 -82.5451 -89.4562 7.0495 0.0000 0.0002 12.0211 -2.5550 -9.4661 7.0495 0.0000 0.0002 -85.1799 98.9862 -0.0018 -16.1820 31.6966 -0.0007 -20.7535 27.4728 0.0005 0.0005 -1755.7439 -1702.6925 -110.4142 170.1977 0.0030 200.4639 0.0003 0.0037 -0.0026 -611.7213 -380.9650 -342.0787 -0.0037 0.0014 50.2551 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.02109999999988 AuxInfo=1/0/N:13,12,11,8,7,10,9,4,3,6,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22BrOC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s4;s5;s6s9;s7;s8s11;s2;s7;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.196158 0.000000 4.312184 2.396422 0.000000 2.970438 3.736679 1.452718 0.000000 4.799307 1.398547 1.444855 2.501337 0.000000 1.970581 4.225791 2.474536 1.439048 2.829753 0.000000 5.458795 2.775327 1.431003 2.489786 2.505930 3.785324 0.000000 3.278398 4.873385 2.477678 1.433377 3.798224 2.536551 2.834584 0.000000 4.248074 2.474266 2.472962 2.874305 1.399281 2.447049 3.783153 4.306878 0.000000 2.893280 3.759403 2.849855 2.473583 2.446819 1.391028 4.280836 3.803512 1.428063 0.000000 5.607132 4.172183 2.459159 2.860572 3.783635 4.298269 1.396895 2.452651 4.932077 5.134000 0.000000 4.669911 5.046843 2.844230 2.464385 4.289034 3.803669 2.447142 1.396936 5.140773 4.937482 1.429005 0.000000 7.046108 1.461355 3.741581 4.948280 2.448469 5.125711 4.236125 6.200960 2.871806 4.299432 5.632791 6.483316 0.000000 6.430121 2.391979 2.172478 3.470917 2.709614 4.645146 1.093502 3.927979 4.103516 4.896382 2.173052 3.447326 3.768200 0.000000 2.774543 5.852389 3.467117 2.181041 4.677284 2.773310 3.928982 1.094399 4.949007 4.157463 3.447024 2.165669 7.118770 5.022372 0.000000 5.066403 2.767704 3.473666 3.967120 2.179400 3.423792 4.681499 5.399968 1.093268 2.175679 5.914675 6.212558 2.568327 4.821724 6.022110 0.000000 2.968825 4.649937 3.943592 3.463179 3.431275 2.159457 5.374585 4.692770 2.182947 1.093765 6.203919 5.915162 4.944838 5.971589 4.866375 2.488439 0.000000 6.663249 4.810380 3.451944 3.955952 4.668022 5.393664 2.164471 3.440698 5.904700 6.202408 1.095421 2.191941 6.240531 2.509662 4.346911 6.838315 7.279872 0.000000 5.235749 6.113147 3.939781 3.454136 5.384595 4.693425 3.436242 2.160893 6.211475 5.914953 2.191015 1.095563 7.558572 4.351287 2.491751 7.290125 6.843493 2.520966 0.000000 7.016419 2.130276 4.114184 5.178131 2.772928 5.175022 4.761514 6.482904 2.860723 4.222770 6.134978 6.881815 1.107841 4.398722 7.335521 2.363860 4.735159 6.799148 7.961648 0.000000 8.055000 2.048644 4.444325 5.770263 3.325860 6.107807 4.628338 6.919922 3.944033 5.366512 5.990845 7.014271 1.099960 3.923037 7.899963 3.662292 6.041727 6.429811 8.051727 1.805231 0.000000 7.016444 2.130275 4.114201 5.178153 2.772943 5.175045 4.761525 6.482926 2.860742 4.222793 6.134992 6.881834 1.107842 4.398725 7.335545 2.363876 4.735182 6.799157 7.961667 1.808725 1.805232 0.000000 0.8965832 0.3981376 0.2762037 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= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 4560 NPrTT= 23076 LenC2= 4366 LenP2D= 15359. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 3.32D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -512.307258778094 -512.368377204664 -0.061118426570 -512.474428273919 -0.106051069255 -512.471386781482 0.003041492437 -512.484186474188 -0.012799692705 -512.485709562310 -0.001523088123 -512.485736533005 -0.000026970695 -512.485745613245 -0.000009080240 -512.485745963998 -0.000000350753 -512.485746036555 -0.000000072557 -512.485746042901 -0.000000006346 -512.485746043328 -0.000000000427 -512.485746043386 -0.000000000058 -512.485746043390 -0.000000000004 -512.485746043 14 5.019151647263e+02 -2.607563973024e+03 8.831636797415e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220310. IVT= 86985 IEndB= 86985 NGot= 939524096 MDV= 876991212 LenX= 876991212 LenY= 876968570 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.08935706e+00 3.06327161e-01 1.24817582e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.018727598 -0.011966862 -0.000001000 0.005408928 0.035690331 0.000004167 -0.007370699 0.015299035 -0.000004643 0.017623360 -0.011176998 -0.000009695 -0.023021406 -0.032469205 0.000013128 -0.025238543 -0.019517222 -0.000002678 0.005960379 0.022827914 0.000016499 0.021976569 0.017889420 0.000015004 -0.003002986 -0.003493875 -0.000015077 0.018086377 -0.009351068 0.000010127 -0.018490185 0.015214150 -0.000014207 0.015826182 -0.015459127 -0.000002534 -0.022372062 0.009645319 -0.000049285 -0.006524077 -0.001036391 -0.000005094 -0.000047906 -0.008504324 -0.000003711 -0.005614647 0.003519375 0.000002042 0.001719317 -0.004610649 -0.000000122 0.000316056 0.006356642 0.000004616 0.006210038 0.001344325 -0.000000469 -0.000066918 -0.008478307 -0.003390905 -0.000035654 0.006770660 0.000005559 -0.000069720 -0.008493145 0.003428278 0.035690331 0.011711744 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -512.501749417782 -512.501805152567 -0.000055734784 -512.501789815450 0.000015337117 -512.501825975859 -0.000036160409 -512.501828082605 -0.000002106746 -512.501828261369 -0.000000178764 -512.501828275778 -0.000000014409 -512.501828278963 -0.000000003185 -512.501828279123 -0.000000000160 -512.501828279141 -0.000000000018 -512.501828279138 0.000000000003 -512.501828279 11 5.010582181161e+02 -2.582738312723e+03 8.713060472596e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220310. IVT= 86985 IEndB= 86985 NGot= 939524096 MDV= 876991212 LenX= 876991212 LenY= 876968570 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= 11175 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 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 -18.805097 -9.975663 -9.960818 -9.956877 -9.931934 -9.926915 -9.921844 -9.916818 -9.911487 -9.910329 -9.909368 -9.908633 -0.982832 -0.807907 -0.763326 -0.743549 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0.57636 -0.05282 0.23103 -0.08162 -0.11816 -0.12516 0.12147 -0.21888 -0.01316 0.43078 0.01409 -0.00513 -0.02634 -0.17736 -0.02470 -0.00432 0.02744 0.00335 -0.00067 -0.01149 0.01091 0.00438 0.05028 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 H 1S 2S 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 22 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 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 H 1S|2S|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|22 H 1S|2S 1.21343 0.78554 1.13674 1.16721 1.35688 0.34981 0.37861 0.56030 0.01789 0.01698 0.02261 1.13231 0.85939 0.94315 0.89836 0.96424 1.16406 1.30796 0.14504 0.37657 0.47674 1.17431 0.81379 0.75053 0.48124 0.89527 0.92143 0.79968 -0.15558 -0.09796 0.22770 1.17435 0.81382 0.75413 0.44504 0.92409 0.89653 0.78682 -0.22116 -0.33021 0.19760 1.17443 0.81384 0.77309 0.33558 0.84137 0.88221 0.81118 -0.08794 0.06287 0.20395 1.17448 0.81388 0.73737 0.73947 0.83621 0.84964 0.84691 0.14132 0.03332 0.28444 1.17437 0.81401 0.75357 0.55013 0.95027 0.91584 0.74802 0.12696 0.10769 0.23549 1.17437 0.81399 0.75324 0.54875 0.92159 0.93685 0.75681 0.09901 0.15044 0.24390 1.17429 0.81414 0.74434 0.53160 0.93182 0.90079 0.81322 0.15252 0.04228 0.29238 1.17438 0.81406 0.75375 0.52685 0.89932 0.94846 0.76883 -0.06614 0.15474 0.22310 1.17441 0.81415 0.75427 0.53314 0.91440 0.93896 0.75236 -0.03785 0.14442 0.24651 1.17442 0.81414 0.75631 0.52811 0.93525 0.92051 0.74773 0.12579 -0.00405 0.24510 1.17435 0.81431 0.74841 0.68739 0.71050 0.95787 0.96729 0.07324 0.21390 0.18603 0.51240 0.21241 0.51187 0.23669 0.51456 0.23872 0.51269 0.24316 0.51576 0.25335 0.51570 0.25338 0.51105 0.26469 0.51264 0.24097 0.51105 0.26469 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 Br O C C C C C C C C C C C H H H H H H H H H -0.005980 -0.267804 0.189573 0.558999 0.189407 -0.457034 -0.376368 -0.398945 -0.397374 -0.197341 -0.234760 -0.243300 -0.533282 0.275188 0.251436 0.246720 0.244150 0.230893 0.230921 0.224257 0.246387 0.224257 0.00000 -1.20724690e+00 3.87821944e-01 -6.37465406e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0685 0.9857 0.0000 3.2230 -67.3286 -82.3242 -90.3107 6.6547 0.0001 0.0000 12.6593 -2.3364 -10.3229 6.6547 0.0001 0.0000 -97.0992 106.6396 -0.0010 -21.8881 38.0046 -0.0005 -23.3219 29.6395 -0.0001 0.0001 -1828.2216 -1774.8044 -112.1886 194.3895 0.0010 242.5423 -0.0029 0.0004 -0.0044 -630.4536 -398.9851 -356.6725 -0.0014 0.0005 63.6637 0 -512.5018283 4.252E-9 4.246E-4 9.4118583,-1.737051,-7.6748073,4.947613,0.0000652,0.0000248 C01 [X(C11H9Br1O1)] -1.2072469 0.3878219 -0.0000064 @ 0.000144670 -0.000203813 -0.000000010 0.000417639 0.001292555 -0.000000333 0.000399632 -0.000488024 -0.000000080 -0.000071033 0.000190804 -0.000000092 0.001177855 -0.000691881 0.000000219 -0.000445015 0.000830228 0.000000007 -0.000258713 -0.000071126 0.000000182 -0.000131720 -0.000248813 0.000000170 -0.000365704 0.000315558 -0.000000060 0.000197083 -0.000426408 -0.000000014 0.000266311 -0.000212216 -0.000000037 -0.000323653 0.000191691 0.000000039 -0.002039737 -0.001060424 0.000000876 0.000072430 -0.000074774 -0.000000102 -0.000087939 0.000105780 -0.000000064 0.000314789 -0.000115456 0.000000079 -0.000047736 0.000189832 -0.000000030 0.000154124 -0.000135618 -0.000000040 -0.000160445 0.000100346 0.000000000 0.000235641 0.000279991 0.000101980 0.000315804 -0.000048576 0.000000061 0.000235718 0.000280346 -0.000102751 228.02109999999988 AuxInfo=1/0/N:13,12,11,8,7,10,9,4,3,6,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22BrOC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s4;s5;s6s9;s7;s8s11;s2;s7;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000138521 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H9BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.02109999999988 0 1 AuxInfo=1/0/N:13,12,11,8,7,10,9,4,3,6,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22BrOC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s4;s5;s6s9;s7;s8s11;s2;s7;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21400.inp" -scrdir="/scratch/" chk=000138521-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138521 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 12 12 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001963 0.000422 0.004489 0.001372 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.315215e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 697.8722119962 149 343 149 45 45 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 22 22 22 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 0 228.02109999999988 AuxInfo=1/0/N:13,12,11,8,7,10,9,4,3,6,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22BrOC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s4;s5;s6s9;s7;s8s11;s2;s7;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.196159 0.000000 4.312184 2.396422 0.000000 2.970438 3.736679 1.452719 0.000000 4.799307 1.398547 1.444855 2.501338 0.000000 1.970581 4.225792 2.474536 1.439048 2.829753 0.000000 5.458794 2.775327 1.431003 2.489786 2.505930 3.785324 0.000000 3.278399 4.873386 2.477679 1.433378 3.798224 2.536552 2.834583 0.000000 4.248074 2.474266 2.472962 2.874305 1.399282 2.447049 3.783153 4.306878 0.000000 2.893280 3.759403 2.849854 2.473583 2.446819 1.391027 4.280835 3.803512 1.428063 0.000000 5.607132 4.172184 2.459159 2.860572 3.783635 4.298269 1.396895 2.452650 4.932077 5.133999 0.000000 4.669911 5.046844 2.844231 2.464385 4.289034 3.803669 2.447143 1.396936 5.140773 4.937482 1.429005 0.000000 7.046108 1.461355 3.741580 4.948280 2.448468 5.125710 4.236125 6.200960 2.871806 4.299431 5.632791 6.483317 0.000000 6.430122 2.391980 2.172479 3.470918 2.709614 4.645147 1.093503 3.927979 4.103516 4.896382 2.173053 3.447327 3.768201 0.000000 2.774543 5.852390 3.467118 2.181041 4.677285 2.773311 3.928982 1.094399 4.949007 4.157463 3.447024 2.165669 7.118771 5.022373 0.000000 5.066403 2.767705 3.473666 3.967120 2.179401 3.423792 4.681499 5.399969 1.093268 2.175679 5.914676 6.212559 2.568327 4.821724 6.022110 0.000000 2.968826 4.649937 3.943591 3.463179 3.431275 2.159457 5.374584 4.692771 2.182946 1.093766 6.203919 5.915162 4.944838 5.971590 4.866376 2.488438 0.000000 6.663249 4.810380 3.451944 3.955952 4.668022 5.393664 2.164471 3.440697 5.904700 6.202408 1.095421 2.191942 6.240531 2.509662 4.346911 6.838315 7.279872 0.000000 5.235750 6.113148 3.939782 3.454137 5.384595 4.693425 3.436242 2.160893 6.211475 5.914953 2.191014 1.095563 7.558572 4.351287 2.491752 7.290125 6.843493 2.520966 0.000000 7.016419 2.130275 4.114184 5.178131 2.772928 5.175022 4.761514 6.482904 2.860723 4.222770 6.134979 6.881815 1.107840 4.398722 7.335521 2.363860 4.735160 6.799147 7.961648 0.000000 8.054999 2.048643 4.444324 5.770262 3.325859 6.107807 4.628338 6.919922 3.944033 5.366511 5.990846 7.014271 1.099960 3.923037 7.899963 3.662292 6.041726 6.429810 8.051727 1.805231 0.000000 7.016444 2.130275 4.114200 5.178153 2.772943 5.175045 4.761525 6.482926 2.860743 4.222792 6.134992 6.881834 1.107842 4.398725 7.335545 2.363876 4.735181 6.799157 7.961667 1.808725 1.805232 0.000000 C11H9BrO 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 0 228.02109999999988 AuxInfo=1/0/N:13,12,11,8,7,10,9,4,3,6,5,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:22BrOC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s2s3;s1s4;s3;s4;s5;s6s9;s7;s8s11;s2;s7;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8965831 0.3981375 0.2762037 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= 4560 NPrTT= 23076 LenC2= 4366 LenP2D= 15359. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 3.32D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -512.341840330995 -512.394416109974 -0.052575778979 -512.491617108783 -0.097200998809 -512.491060846535 0.000556262248 -512.501079565164 -0.010018718629 -512.501774478626 -0.000694913462 -512.501806967264 -0.000032488638 -512.501814594061 -0.000007626797 -512.501815160734 -0.000000566672 -512.501815223533 -0.000000062799 -512.501815229326 -0.000000005793 -512.501815229692 -0.000000000366 -512.501815229739 -0.000000000048 -512.501815229742 -0.000000000003 -512.501815230 14 5.010584158872e+02 -2.582739020532e+03 8.713065774192e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=64220554. IVT= 87229 IEndB= 87229 NGot= 402653184 MDV= 340120056 LenX= 340120056 LenY= 340097414 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652811 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=64140071. 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.78D-15 1.45D-09 XBig12= 4.80D+02 1.52D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.78D-15 1.45D-09 XBig12= 1.52D+02 2.18D+00. 66 vectors produced by pass 2 Test12= 6.78D-15 1.45D-09 XBig12= 1.11D+00 1.28D-01. 66 vectors produced by pass 3 Test12= 6.78D-15 1.45D-09 XBig12= 6.73D-04 3.47D-03. 52 vectors produced by pass 4 Test12= 6.78D-15 1.45D-09 XBig12= 1.22D-07 4.60D-05. 11 vectors produced by pass 5 Test12= 6.78D-15 1.45D-09 XBig12= 1.50D-11 5.44D-07. 2 vectors produced by pass 6 Test12= 6.78D-15 1.45D-09 XBig12= 2.27D-15 6.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 329 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.176 -3.101 176.721 -0.001 0.000 55.885 374.956 -0.599 371.195 -0.001 -0.001 82.392 (Enter /mnt/data/applications/G09/g09/l716.exe) PT899S 2017-07-12T14:11:45.000+02:00 -18.80509 -9.97565 -9.96082 -9.95687 -9.93192 -9.92690 -9.92184 -9.91680 -9.91149 -9.91033 -9.90937 -9.90863 -0.98283 -0.80790 -0.76333 -0.74355 -0.69963 -0.68407 -0.66421 -0.63457 -0.57130 -0.56737 -0.52781 -0.48484 -0.47047 -0.46270 -0.42366 -0.42248 -0.41843 -0.39098 -0.38724 -0.37716 -0.36976 -0.36435 -0.34286 -0.31875 -0.31239 -0.30599 -0.30400 -0.28795 -0.25321 -0.25159 -0.23496 -0.23021 -0.18621 -0.07363 -0.05055 -0.04405 -0.00639 0.03206 0.03987 0.04605 0.05760 0.05961 0.08355 0.10297 0.12013 0.13212 0.13254 0.14472 0.15290 0.15710 0.15932 0.17237 0.17993 0.20351 0.21310 0.22161 0.22214 0.22921 0.24737 0.25551 0.27417 0.27683 0.29239 0.29890 0.30700 0.32561 0.32862 0.33909 0.34086 0.34682 0.35208 0.36324 0.37067 0.37417 0.38387 0.39943 0.40256 0.40943 0.41680 0.42046 0.42649 0.43385 0.44358 0.44551 0.46415 0.47106 0.49339 0.49955 0.53592 0.56735 0.57014 0.58541 0.61198 0.61884 0.63447 0.67085 0.70349 0.73083 0.74793 0.76476 0.79382 0.81413 0.83516 0.86635 0.91533 0.93311 0.96912 0.97910 0.99494 1.01225 1.03540 1.04917 1.06895 1.10599 1.11342 1.14461 1.17417 1.19720 1.23825 1.29315 1.33192 1.39778 1.47961 1.77619 7.98213 22.24694 22.47226 22.50294 22.57411 22.57498 22.58539 22.65571 22.68732 22.71048 22.75688 22.78946 41.54754 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 Br O C C C C C C C C C C C H H H H H H H H H -0.005903 -0.267841 0.189447 0.558986 0.189650 -0.457074 -0.376315 -0.399074 -0.397337 -0.197333 -0.234708 -0.243295 -0.533312 0.275161 0.251474 0.246637 0.244125 0.230877 0.230931 0.224257 0.246389 0.224257 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O C C C C C C C C C C C -0.005903 -0.267841 0.189447 0.558986 0.189650 -0.457074 -0.101154 -0.147600 -0.150700 0.046792 -0.003830 -0.012364 0.161591 0.00000 1.16486805e+00 -5.00894876e-01 6.59010111e-06 1.90176183e+02 -3.10142835e+00 1.76720748e+02 -5.13475454e-04 -3.93028513e-04 5.58845021e+01 -4.0384 -3.5023 -0.0009 0.0006 0.0007 6.9924 73.3564 100.1007 137.6753 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 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