Gaussian 09 GINC-KIMIK2021 CBGUSER 000178225 EM64L-G09RevD.01 14-Sep-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 397.84319999999985 0 1 AuxInfo=1/0/N:13,15,14,17,19,18,11,10,9,16,12,8,1,5,4,3,2,7,6/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:22BrClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s2s8;s9;s10;s11;s3s12;s1s13s16;s4s14;s5s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16292.inp" -scrdir="/scratch/" chk=000178225.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 000178225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R24 1 2 3 4 5 6 6 7 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 18 17 12 16 18 19 8 10 9 11 9 12 13 11 14 15 16 17 20 18 21 19 22 17 19 1.9032 1.7378 1.7403 1.7293 1.729 1.3719 1.3719 1.3718 1.3719 1.394 1.3943 1.3945 1.3943 1.3944 1.3943 1.3952 1.3951 1.0874 1.3952 1.0875 1.3952 1.0875 1.3961 1.396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 6 6 9 7 7 8 6 6 11 7 7 10 2 2 8 9 9 17 10 10 18 11 11 19 3 3 12 1 1 13 4 4 14 5 5 15 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 11 9 12 12 8 13 13 11 14 14 10 15 15 8 16 16 17 20 20 18 21 21 19 22 22 12 17 17 13 16 16 14 19 19 15 18 18 115.7199 115.7213 122.1375 117.6535 120.209 122.1504 117.6547 120.1949 122.138 117.6672 120.1948 122.1329 117.6719 120.1952 118.9591 121.3793 119.6616 119.663 119.3911 120.946 119.6696 119.6187 120.7117 119.6708 119.622 120.7073 119.8995 119.9677 120.1328 116.7493 123.1119 120.1388 117.7525 122.1105 120.137 117.7457 122.1217 120.1326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 11 11 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 14 14 6 6 11 11 7 7 10 10 2 2 8 8 9 9 20 20 10 10 21 21 11 11 22 22 3 3 12 12 4 4 14 14 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 8 8 10 10 9 9 11 11 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 9 12 11 14 8 13 10 15 7 13 7 13 2 16 2 16 17 20 17 20 7 15 7 15 18 21 18 21 19 22 19 22 3 17 3 17 1 16 1 16 4 19 4 19 5 18 5 18 1 13 1 13 5 15 5 15 -0.0051 179.9907 -0.0046 -179.9905 0.0135 -179.9911 -0.0232 179.9866 0.0005 -179.9949 -179.9952 0.0094 0.0434 179.9994 -179.9607 -0.0047 179.9951 0.0079 -0.0094 -179.9966 0.0197 -179.9903 -179.9947 -0.0048 179.9957 -0.0137 0.0095 -179.9999 179.9951 -0.0097 0.0047 179.9999 -0.0537 179.9549 179.9914 0.0 -179.981 0.0047 0.006 179.9917 179.998 -0.0142 0.0075 179.9953 179.9856 -0.0095 -0.0095 179.9954 -0.0067 -179.9914 179.9847 0.0 0.0066 -179.9985 -179.9806 0.0143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 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= 9180 NPrTT= 44642 LenC2= 7526 LenP2D= 23760. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 2.59D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02064 0.02115 0.02134 0.02145 0.02145 0.02146 0.02146 0.02148 0.02148 0.02149 0.02149 0.02153 0.02153 0.02157 0.02158 0.02158 0.02158 0.02159 0.02159 0.15998 0.16000 0.16005 0.18198 0.19828 0.23469 0.23716 0.23990 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25122 0.25463 0.28842 0.31576 0.32007 0.32597 0.35105 0.35111 0.35252 0.39272 0.42427 0.42457 0.42647 0.45097 0.45774 0.46381 0.46491 0.46501 0.46514 0.46674 0.47389 0.48836 0.49641 0.50631 0.52400 RFO step: Lambda=-6.85192525D-05 EMin= 2.06363496D-02 1 2 3 0.00157955 0.00000683 0.00000000 0.00000251 0.00000050 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.67465 3.39143 3.39510 3.40336 3.40363 2.66615 2.67584 2.67129 2.67516 2.68008 2.66225 2.64570 2.67961 2.64558 2.64601 2.68444 2.66732 2.06487 2.66865 2.06612 2.66886 2.06621 2.67582 2.67365 2.02411 2.02806 2.13321 2.06345 2.08653 2.12537 2.04980 2.10801 2.12937 2.05359 2.10022 2.12625 2.05823 2.09870 2.06669 2.11809 2.09840 2.08653 2.07988 2.11678 2.08786 2.08479 2.11054 2.08812 2.08574 2.10933 2.08670 2.11503 2.08145 2.05866 2.11908 2.10544 2.06873 2.11901 2.09544 2.06831 2.11885 2.09603 -0.00009 3.14155 0.00006 -3.14153 0.00016 -3.14146 -0.00020 3.14146 -0.00002 -3.14158 3.14152 -0.00004 -0.00004 -3.14155 -3.14158 0.00009 -3.14158 0.00001 -0.00002 3.14157 0.00009 -3.14156 -3.14151 0.00002 3.14156 -0.00003 -0.00002 3.14157 3.14153 -0.00004 -0.00001 -3.14158 0.00000 -3.14159 3.14152 -0.00008 3.14159 0.00003 0.00000 -3.14156 3.14156 0.00001 -0.00003 -3.14158 -3.14158 0.00000 -0.00001 3.14157 0.00005 -3.14157 -3.14154 0.00002 0.00003 -3.14155 3.14158 0.00000 -0.00032 0.00087 0.00019 0.00131 0.00134 0.00078 0.00191 0.00170 0.00133 -0.00150 -0.00062 0.00005 -0.00190 0.00045 0.00046 -0.00095 -0.00038 -0.00039 -0.00058 -0.00047 -0.00061 -0.00047 -0.00139 -0.00218 -0.00085 -0.00089 0.00049 0.00017 -0.00066 0.00038 -0.00060 0.00022 0.00045 -0.00055 0.00010 0.00041 -0.00047 0.00006 -0.00052 -0.00021 0.00073 0.00004 0.00006 -0.00010 -0.00045 0.00025 0.00020 -0.00045 0.00026 0.00018 -0.00006 0.00007 -0.00002 0.00032 -0.00001 -0.00031 -0.00040 0.00005 0.00035 -0.00045 0.00006 0.00039 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 0.00040 0.00551 0.00426 0.00630 0.00634 0.00230 0.00312 0.00293 0.00303 0.00100 -0.00161 -0.00092 0.00118 -0.00119 -0.00121 -0.00044 -0.00041 0.00037 -0.00060 0.00045 -0.00060 0.00046 -0.00071 -0.00064 -0.00338 -0.00283 0.00230 -0.00130 -0.00100 0.00095 -0.00234 0.00139 0.00153 -0.00251 0.00098 0.00142 -0.00227 0.00084 0.00001 -0.00047 0.00046 -0.00160 0.00113 0.00048 -0.00209 0.00127 0.00082 -0.00206 0.00134 0.00072 -0.00131 0.00156 -0.00025 0.00118 -0.00218 0.00100 -0.00040 -0.00072 0.00112 -0.00048 -0.00073 0.00121 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00009 0.00000 -0.00008 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00011 0.00009 0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00002 0.00001 0.00003 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00004 -0.00003 -0.00139 0.00016 -0.00139 0.00138 0.00146 0.00081 0.00296 0.00256 0.00170 -0.00412 -0.00001 0.00106 -0.00515 0.00229 0.00235 -0.00157 -0.00021 -0.00152 -0.00069 -0.00181 -0.00075 -0.00184 -0.00258 -0.00479 -0.00126 -0.00161 0.00045 0.00209 -0.00255 0.00091 -0.00110 0.00019 0.00079 -0.00088 0.00009 0.00072 -0.00067 -0.00006 -0.00246 -0.00052 0.00299 0.00177 -0.00062 -0.00115 -0.00061 0.00024 0.00038 -0.00062 0.00033 0.00028 0.00081 -0.00054 -0.00027 0.00083 0.00131 -0.00213 -0.00131 0.00078 0.00053 -0.00148 0.00081 0.00067 0.00002 -0.00004 0.00000 0.00001 -0.00004 -0.00003 0.00006 0.00003 0.00000 -0.00001 0.00007 0.00005 0.00010 -0.00006 0.00004 -0.00012 0.00001 0.00001 0.00003 0.00002 -0.00004 -0.00001 -0.00005 -0.00002 0.00002 0.00002 0.00004 0.00003 0.00004 0.00001 0.00000 -0.00002 -0.00008 -0.00006 0.00008 0.00010 0.00001 -0.00004 0.00001 -0.00004 0.00004 -0.00004 0.00005 -0.00003 -0.00004 -0.00001 -0.00001 0.00002 -0.00006 0.00000 -0.00007 -0.00002 -0.00002 -0.00006 0.00006 0.00002 -0.00099 0.00567 0.00287 0.00768 0.00780 0.00311 0.00607 0.00549 0.00473 -0.00312 -0.00162 0.00014 -0.00397 0.00110 0.00114 -0.00201 -0.00063 -0.00115 -0.00128 -0.00136 -0.00134 -0.00138 -0.00329 -0.00543 -0.00464 -0.00445 0.00276 0.00079 -0.00355 0.00186 -0.00344 0.00158 0.00232 -0.00339 0.00107 0.00215 -0.00294 0.00079 -0.00245 -0.00099 0.00344 0.00017 0.00050 -0.00067 -0.00271 0.00151 0.00120 -0.00268 0.00168 0.00100 -0.00050 0.00102 -0.00052 0.00200 -0.00087 -0.00113 -0.00171 0.00007 0.00165 -0.00196 0.00008 0.00188 0.00002 -0.00003 0.00002 0.00000 -0.00005 -0.00003 0.00009 0.00004 0.00000 -0.00002 0.00005 0.00003 0.00001 -0.00006 -0.00004 -0.00011 0.00003 0.00000 0.00005 0.00001 -0.00007 -0.00002 -0.00006 -0.00001 0.00003 0.00004 0.00002 0.00003 0.00004 0.00003 -0.00001 -0.00002 0.00003 0.00003 0.00010 0.00010 -0.00003 -0.00006 0.00000 -0.00002 0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00002 -0.00004 -0.00002 -0.00004 -0.00006 0.00002 -0.00001 3.67366 3.39710 3.39797 3.41103 3.41144 2.66926 2.68191 2.67678 2.67989 2.67695 2.66063 2.64584 2.67563 2.64669 2.64715 2.68243 2.66669 2.06372 2.66736 2.06476 2.66751 2.06484 2.67253 2.66822 2.01947 2.02362 2.13597 2.06423 2.08299 2.12723 2.04636 2.10960 2.13169 2.05021 2.10129 2.12840 2.05530 2.09949 2.06424 2.11710 2.10185 2.08670 2.08038 2.11610 2.08515 2.08630 2.11174 2.08544 2.08742 2.11033 2.08621 2.11605 2.08093 2.06066 2.11821 2.10431 2.06702 2.11907 2.09709 2.06635 2.11892 2.09791 -0.00007 3.14152 0.00007 -3.14152 0.00011 -3.14150 -0.00011 3.14149 -0.00002 3.14158 3.14157 -0.00001 -0.00003 3.14157 3.14156 -0.00002 -3.14155 0.00001 0.00003 3.14159 0.00002 -3.14158 -3.14157 0.00001 -3.14159 0.00001 0.00000 -3.14158 3.14157 -0.00002 -0.00002 3.14158 0.00003 -3.14156 -3.14157 0.00002 3.14156 -0.00003 0.00001 -3.14158 -3.14159 0.00000 0.00000 3.14158 -3.14159 0.00001 0.00000 -3.14159 0.00001 -3.14159 -3.14158 0.00000 -0.00001 3.14158 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002184 0.000545 0.007221 0.001578 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.120359e-05 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 1 2 3 4 5 6 6 7 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 18 17 12 16 18 19 8 10 9 11 9 12 13 11 14 15 16 17 20 18 21 19 22 17 19 1.9445 1.7947 1.7966 1.801 1.8011 1.4109 1.416 1.4136 1.4156 1.4182 1.4088 1.4 1.418 1.4 1.4002 1.4205 1.4115 1.0927 1.4122 1.0933 1.4123 1.0934 1.416 1.4148 -DE/DX = -0.0003|-DE/DX = 0.0009|-DE/DX = 0.0002|-DE/DX = 0.0013|-DE/DX = 0.0013|-DE/DX = 0.0008|-DE/DX = 0.0019|-DE/DX = 0.0017|-DE/DX = 0.0013|-DE/DX = -0.0015|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0019|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0009|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0014|-DE/DX = -0.0022 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 8 9 6 6 9 7 7 8 6 6 11 7 7 10 2 2 8 9 9 17 10 10 18 11 11 19 3 3 12 1 1 13 4 4 14 5 5 15 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 11 9 12 12 8 13 13 11 14 14 10 15 15 8 16 16 17 20 20 18 21 21 19 22 22 12 17 17 13 16 16 14 19 19 15 18 18 115.973 116.1995 122.2237 118.2267 119.5496 121.775 117.4448 120.7802 122.0038 117.6623 120.3339 121.825 117.9281 120.2469 118.4128 121.3576 120.2296 119.5494 119.1682 121.2824 119.6253 119.4497 120.925 119.6404 119.5039 120.8557 119.5593 121.1825 119.2582 117.9527 121.4144 120.633 118.5298 121.4102 120.0601 118.5056 121.4009 120.0935 -DE/DX = -0.0008|-DE/DX = -0.0009|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004 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 10 10 8 8 11 11 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 14 14 6 6 11 11 7 7 10 10 2 2 8 8 9 9 20 20 10 10 21 21 11 11 22 22 3 3 12 12 4 4 14 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 8 8 10 10 9 9 11 11 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 9 12 11 14 8 13 10 15 7 13 7 13 2 16 2 16 17 20 17 20 7 15 7 15 18 21 18 21 19 22 19 22 3 17 3 17 1 16 1 16 4 19 4 19 5 18 5 18 1 13 1 13 5 15 5 -0.0051 179.9978 0.0032 -179.9963 0.0093 -179.9925 -0.0112 179.9921 -0.0013 180.0006 179.9958 -0.0023 -0.0021 180.0023 180.0006 0.005 -179.9992 0.0005 -0.0009 179.9987 0.0051 -179.9983 -179.9954 0.0012 -180.0017 -0.0018 -0.0012 -180.0012 179.9962 -0.0025 -0.0005 180.0008 0.0002 -179.9999 -180.0044 -0.0045 179.9999 0.0015 0.0003 -179.9982 -180.002 0.0005 -0.0019 180.0006 -179.9993 -0.0001 -0.0007 -180.0015 0.0027 -179.9989 -179.9972 0.0012 0.0019 180.0027 -180.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 397.84319999999985 AuxInfo=1/0/N:13,15,14,17,19,18,11,10,9,16,12,8,1,5,4,3,2,7,6/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:22BrClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s2s8;s9;s10;s11;s3s12;s1s13s16;s4s14;s5s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.639900 0.000000 3.306168 3.167650 0.000000 10.742919 7.522028 10.119310 0.000000 10.206003 8.767113 10.608166 3.234532 0.000000 6.059462 2.888656 5.082922 5.041798 5.886214 0.000000 5.176732 5.122675 5.897552 5.886433 5.041503 2.853756 0.000000 4.687654 2.703771 4.014798 6.267772 6.617419 1.371926 2.420772 0.000000 4.138878 4.006617 4.526474 6.617560 6.267357 2.420728 1.371806 1.393958 0.000000 6.781313 4.258166 6.303053 3.984197 4.514554 1.371929 2.420906 2.323359 2.709396 0.000000 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-0.26470 0.18895 -0.09641 0.71798 0.28207 -0.06030 -0.00047 -0.16702 0.34127 0.95569 -1.22668 0.61151 0.32554 -0.55963 -1.86521 -0.57546 -0.08825 -0.89061 -1.73214 0.70694 0.78835 0.39114 0.32752 -1.62559 2.77170 -1.41312 -2.77049 -0.17422 0.37451 -0.00003 -0.00022 -0.04019 -0.01854 0.00002 0.00027 0.03875 -0.03959 0.00926 0.10440 -0.09561 -0.02437 -0.12410 -0.23858 0.03834 0.11241 0.02141 -0.08108 -0.03729 0.00161 0.06192 0.08436 0.17588 0.05068 -0.02065 0.00353 0.01633 0.13393 -0.03212 -0.03272 0.03282 -0.04517 0.02845 0.02018 -0.00561 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21451 0.79415 1.08698 1.21119 1.36108 0.27491 0.37776 0.53784 0.01296 0.01915 0.02033 0.74384 1.22401 0.97493 1.00908 1.09805 0.91243 1.80452 1.78108 1.80235 0.22647 0.22871 0.22739 0.95423 0.65212 0.91797 0.91888 0.49807 0.94661 0.74383 1.22401 0.97486 1.00928 1.09506 0.92065 1.78624 1.79957 1.80229 0.22813 0.22696 0.22739 0.71958 0.89035 0.91727 0.58358 0.83013 0.94851 0.74382 1.22403 0.97461 1.00958 1.09262 0.91840 1.78953 1.79654 1.80243 0.22777 0.22732 0.22747 0.76228 0.85062 0.91818 0.64774 0.78692 0.95505 0.74382 1.22403 0.97460 1.00959 1.09247 0.91860 1.78798 1.79811 1.80243 0.22790 0.22719 0.22747 0.74250 0.87056 0.91812 0.61756 0.81726 0.95512 1.13220 0.85939 0.94372 0.89234 0.98225 1.19243 1.30759 0.11852 0.34415 0.45251 1.13220 0.85941 0.94259 0.89425 0.98413 1.19031 1.30948 0.11771 0.34885 0.45370 1.17420 0.81394 0.76821 0.19345 0.83557 0.89378 0.89005 -0.16731 -0.00719 0.19764 1.17424 0.81396 0.77243 0.22198 0.83312 0.90455 0.87259 -0.06062 -0.00139 0.20799 1.17425 0.81398 0.77226 0.22973 0.82848 0.90630 0.87537 -0.09316 0.01995 0.20887 1.17425 0.81397 0.77211 0.23172 0.84450 0.89127 0.87415 -0.09524 0.03107 0.20972 1.17424 0.81389 0.72738 0.75501 0.94230 0.80494 0.88029 0.02888 -0.05535 0.24985 1.17427 0.81402 0.74834 0.55247 0.89518 0.95987 0.80356 -0.00619 0.19607 0.21260 1.17427 0.81404 0.74626 0.56000 0.89676 0.95929 0.80073 -0.01566 0.19195 0.21670 1.17427 0.81404 0.74601 0.55775 0.89704 0.95788 0.80230 -0.00857 0.18429 0.21890 1.17428 0.81391 0.73487 0.67136 0.83026 0.90909 0.87767 -0.07033 -0.07449 0.22913 1.17437 0.81397 0.73399 0.69502 0.84929 0.88456 0.84869 0.02843 -0.06452 0.26872 1.17430 0.81395 0.74190 0.63772 0.85472 0.89667 0.86302 0.00587 -0.11080 0.24522 1.17430 0.81395 0.74197 0.63823 0.84410 0.90734 0.86279 0.00006 -0.10469 0.24489 0.50851 0.20161 0.50776 0.19800 0.50818 0.20037 0.1769 -1.1258 -0.0003 1.1396 -157.7164 -139.6761 -145.3215 2.5142 -0.0002 -0.0011 -10.1450 7.8952 2.2498 2.5142 -0.0002 -0.0011 43.4567 -32.2531 -0.0260 27.4599 -17.9236 -0.0041 25.4027 -6.1130 -0.0118 0.0033 -11540.0693 -2144.8669 -160.1313 7.9038 -0.0381 -11.7214 0.0194 0.0099 0.0399 -2174.8524 -1943.8707 -413.8487 0.0008 0.0083 -19.9053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.84319999999985 AuxInfo=1/0/N:13,15,14,17,19,18,11,10,9,16,12,8,1,5,4,3,2,7,6/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:22BrClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s2s8;s9;s10;s11;s3s12;s1s13s16;s4s14;s5s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.741798 0.000000 3.361976 3.240901 0.000000 10.984085 7.704579 10.366954 0.000000 10.446598 8.970199 10.866609 3.291862 0.000000 6.176652 2.949161 5.200712 5.171777 6.029529 0.000000 5.282604 5.230538 6.033010 6.030382 5.175168 2.914931 0.000000 4.765923 2.758916 4.101889 6.433097 6.787527 1.410865 2.474069 0.000000 4.206981 4.084516 4.620007 6.790930 6.439357 2.477062 1.413588 1.418235 0.000000 6.928775 4.362489 6.462360 4.077200 4.613835 1.415993 2.476240 2.396960 2.788196 0.000000 6.560498 5.302768 6.806337 4.614951 4.077508 2.478700 1.415634 2.786156 2.401923 1.417986 0.000000 4.261619 1.794667 2.786367 7.591354 8.180485 2.419795 3.749188 1.408801 2.442715 3.687397 4.194842 0.000000 2.889055 4.623821 4.119195 8.172291 7.579511 3.751997 2.404714 2.450254 1.400043 4.188238 3.676494 2.829580 0.000000 8.312663 5.109748 7.610107 2.768980 4.121021 2.409491 3.749568 3.673512 4.188174 1.399983 2.444544 4.828401 5.588215 0.000000 7.694092 6.652581 8.187692 4.121323 2.768863 3.750775 2.412750 4.186340 3.680137 2.443674 1.400208 5.595048 4.816840 2.830354 0.000000 2.942203 2.809284 1.796611 8.868473 9.125009 3.727523 4.236403 2.453121 2.823445 4.850061 5.050480 1.420543 2.456432 6.100579 6.417802 0.000000 1.944541 4.116102 2.804848 9.110908 8.848896 4.232424 3.702962 2.821942 2.429315 5.037044 4.831225 2.447272 1.411485 6.404875 6.081014 1.415982 0.000000 9.241554 6.506576 8.875914 1.800978 2.810916 3.708297 4.229484 4.827766 5.035902 2.430807 2.814202 6.091390 6.402153 1.412186 2.449522 7.280865 7.400567 0.000000 8.969579 7.169685 9.129049 2.810908 1.801125 4.228469 3.710625 5.031898 4.833204 2.812946 2.431285 6.410694 6.080529 2.449013 1.412299 7.415732 7.262509 1.414834 0.000000 2.994760 5.716080 4.992842 8.618225 7.598990 4.629339 2.601502 3.433220 2.155283 4.815653 4.008480 3.922102 1.092681 6.193299 4.913982 3.453107 2.188137 6.819536 6.276968 0.000000 8.772827 4.820056 7.643934 2.906574 4.996119 2.612447 4.631599 4.013637 4.822456 2.158816 3.431713 4.935414 6.201616 1.093345 3.923610 6.306689 6.831983 2.185555 3.445794 6.926623 0.000000 7.709660 7.444207 8.638845 4.995548 2.904969 4.634568 2.618858 4.823544 4.022847 3.431557 2.159641 6.208027 4.924455 3.923675 1.093393 6.843559 6.287248 3.445766 2.184964 4.775746 5.016870 0.000000 0.4584306 0.0847527 0.0715288 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= 208 208 208 208 210 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 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= 9180 NPrTT= 44642 LenC2= 7465 LenP2D= 23473. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 3.06D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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= 207 207 207 207 207 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -2461.75351569219 -2461.79055984626 -0.037044154076 -2461.90432787504 -0.113768028779 -2461.90840413610 -0.004076261053 -2461.96641496077 -0.058010824670 -2461.96746712131 -0.001052160543 -2461.96802645900 -0.000559337687 -2461.96803871189 -0.000012252895 -2461.96804504989 -0.000006337999 -2461.96804561808 -0.000000568190 -2461.96804567322 -0.000000055136 -2461.96804567465 -0.000000001432 -2461.96804567513 -0.000000000480 -2461.96804567512 0.000000000005 -2461.96804567512 0.000000000004 -2461.96804568 15 2.446547311951e+03 -9.397895212413e+03 2.698900535050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=353041330. IVT= 178665 IEndB= 178665 NGot= 939524096 MDV= 592566152 LenX= 592566152 LenY= 592513270 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.95926589e-02 -4.42906100e-01 -1.03023757e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 -0.014733401 -0.007184567 -0.000002448 0.000508941 0.027981909 0.000011744 -0.025603676 0.014714978 0.000003501 0.031926180 0.019280543 0.000002354 0.033554075 -0.016843305 0.000004432 -0.003437707 0.028690349 -0.000010322 -0.000825357 -0.029364145 -0.000004208 -0.012584732 0.001375204 0.000021660 -0.025456109 -0.004600959 -0.000006766 0.024316492 0.003663556 0.000019245 0.024800113 -0.002665236 -0.000013057 0.004094157 -0.012095214 -0.000044392 0.006640588 -0.005682459 0.000007240 -0.007325371 0.003422906 -0.000021305 -0.006769093 -0.003693427 0.000004607 -0.002645602 -0.006038996 0.000012472 0.005599178 -0.006682115 0.000010020 -0.015602077 -0.005187676 0.000015197 -0.016208490 0.004048915 -0.000009133 0.001371941 -0.003021548 -0.000003814 -0.000995936 0.003320021 0.000002560 -0.000624114 -0.003438734 0.000000411 0.033554075 0.012027275 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2461.98534326375 -2461.98571734096 -0.000374077212 -2461.98566585342 0.000051487539 -2461.98582185244 -0.000155999018 -2461.98582389367 -0.000002041228 -2461.98582461939 -0.000000725720 -2461.98582467291 -0.000000053516 -2461.98582467793 -0.000000005020 -2461.98582468008 -0.000000002156 -2461.98582468015 -0.000000000067 -2461.98582468017 -0.000000000024 -2461.98582468013 0.000000000046 -2461.98582468 12 2.445195516460e+03 -9.321256507733e+03 2.661445209991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=353041330. IVT= 178665 IEndB= 178665 NGot= 939524096 MDV= 592566152 LenX= 592566152 LenY= 592513270 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= 26335 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.735177 -100.733775 -100.729421 -100.729083 -18.857691 -18.856634 -10.023607 -10.020627 -10.017009 -10.016718 -10.010817 -10.009418 -10.002736 -10.002357 -10.001864 -9.957222 -9.956496 -9.956094 -9.213910 -9.212624 -9.208374 -9.208029 -7.040539 -7.039119 -7.034627 -7.034295 -7.025776 -7.024790 -7.024503 -7.023621 -7.020237 -7.019892 -7.019625 -7.019276 -1.059121 -1.026601 -0.871175 -0.857923 -0.815366 -0.812523 -0.802268 -0.791132 -0.772111 -0.736067 -0.713814 -0.702045 -0.681160 -0.631599 -0.615664 -0.590805 -0.569645 -0.548500 -0.513853 -0.485486 -0.475497 -0.464881 -0.458210 -0.447135 -0.437473 -0.433474 -0.405216 -0.404172 -0.396364 -0.391773 -0.388121 -0.385046 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0.928440 0.936109 0.952820 0.964011 0.971459 0.992527 1.007421 1.021459 1.074528 1.096304 1.128006 1.154993 1.179716 1.207168 1.246327 1.288104 1.352777 1.419424 1.720485 1.766046 5.833488 5.834338 5.835819 5.838105 5.869776 5.870053 5.873800 5.874343 5.896356 5.899007 5.936136 5.938698 7.693797 8.730749 8.801916 8.887992 8.924127 22.190531 22.238413 22.456402 22.489717 22.504819 22.543003 22.588711 22.617043 22.633608 22.641555 22.739201 22.748124 41.509553 41.512494 217.610709 217.673101 217.802193 217.828790 137.016839 137.016816 137.016843 137.016843 29.115147 29.115256 15.954612 15.954902 15.955618 15.954336 15.954940 15.955775 15.956458 15.955806 15.956990 15.953278 15.953452 15.953516 21.398540 21.398380 21.398206 21.398209 20.478350 20.478348 20.478506 20.478514 20.498179 20.498990 20.498043 20.498624 20.497885 20.497889 20.498211 20.498226 2.412716 2.699578 1.792191 1.935708 2.171488 2.223439 2.728042 2.360535 1.403672 2.038018 2.053066 2.045320 2.204508 1.991205 1.637539 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-0.19553 -0.33730 0.43690 -0.31851 -0.00001 -0.40692 0.00313 -0.00008 -1.60732 -0.79603 -0.00032 -0.00022 -0.80030 -1.30889 -0.00046 1.18647 0.81494 0.79824 -1.08633 -0.02582 0.48755 -0.12740 0.00010 -0.25505 -0.00310 0.00011 -0.64610 -0.24893 0.17846 -0.84071 -0.80203 -0.00026 0.16541 0.00027 0.00059 -0.82815 0.00014 -0.90567 0.08942 0.85397 0.25690 0.24323 -0.00120 2.38800 0.80238 0.87418 -1.34056 0.97381 0.00073 -0.70447 1.19225 0.00099 -1.11699 -0.37995 -0.88525 -0.00052 -0.00026 0.96572 -0.00022 0.23984 -0.15504 -0.12961 -0.62964 0.11197 0.29857 0.03032 0.00004 -0.24834 0.45971 -0.61056 -1.16279 0.83434 0.44497 -0.68564 -1.79813 -0.17837 -0.49576 -0.73618 -1.91732 -0.20442 0.50373 -0.18151 0.53185 -1.40017 2.90013 -1.55942 -2.63141 -0.20540 0.34340 -0.04406 0.00001 -0.00001 -0.01981 0.00000 0.00000 0.02717 -0.03015 0.00530 0.09813 -0.09309 -0.02091 -0.13449 -0.23106 0.04032 0.12987 0.02532 -0.08402 -0.03558 -0.00310 -0.06412 0.08547 0.16423 -0.05620 -0.02007 -0.00073 0.02555 0.13088 -0.04718 -0.03879 0.02703 -0.04637 0.02210 0.02409 -0.00637 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21595 0.79005 1.06734 1.21922 1.36185 0.27391 0.39402 0.54280 0.01250 0.01798 0.02019 0.74385 1.22398 0.97513 1.00930 1.09923 0.91638 1.80439 1.78009 1.80251 0.22665 0.22908 0.22754 0.95055 0.63543 0.91816 0.92951 0.51926 0.95655 0.74385 1.22399 0.97510 1.00940 1.09774 0.92018 1.78557 1.79903 1.80247 0.22843 0.22717 0.22751 0.70759 0.88125 0.91796 0.60489 0.83838 0.95636 0.74384 1.22400 0.97489 1.00979 1.09468 0.92126 1.78823 1.79646 1.80259 0.22821 0.22757 0.22764 0.74128 0.84626 0.91787 0.66457 0.81054 0.96589 0.74384 1.22400 0.97488 1.00980 1.09451 0.92153 1.78660 1.79810 1.80258 0.22836 0.22743 0.22765 0.72029 0.86727 0.91779 0.63550 0.84008 0.96610 1.13232 0.85931 0.94870 0.91263 0.95910 1.16889 1.30743 0.15061 0.35007 0.46200 1.13231 0.85933 0.94684 0.91487 0.96096 1.16765 1.30894 0.15209 0.35938 0.46501 1.17429 0.81399 0.76554 0.24650 0.82039 0.87817 0.87960 -0.16299 -0.03068 0.20364 1.17434 0.81400 0.77102 0.26735 0.81562 0.88990 0.86344 -0.05645 -0.03565 0.21317 1.17434 0.81401 0.77048 0.27387 0.81110 0.89209 0.86630 -0.08497 -0.00589 0.21343 1.17434 0.81400 0.77033 0.27389 0.82739 0.87659 0.86492 -0.08409 0.00406 0.21364 1.17435 0.81393 0.72611 0.78201 0.92542 0.78035 0.86840 0.00591 -0.04627 0.25176 1.17429 0.81406 0.74855 0.56102 0.88608 0.95811 0.80117 0.00932 0.18828 0.21556 1.17430 0.81407 0.74714 0.56752 0.88744 0.95874 0.79654 -0.00873 0.18608 0.21993 1.17430 0.81407 0.74687 0.56507 0.88759 0.95709 0.79839 -0.00341 0.17898 0.22241 1.17438 0.81396 0.73255 0.70222 0.80622 0.89104 0.86599 -0.04957 -0.07727 0.23337 1.17445 0.81401 0.73539 0.70460 0.83433 0.86900 0.84064 0.02873 -0.05449 0.26745 1.17442 0.81399 0.73917 0.67373 0.82805 0.87685 0.85115 0.00580 -0.12017 0.24649 1.17442 0.81399 0.73926 0.67398 0.81610 0.88848 0.85097 0.00201 -0.11642 0.24620 0.50496 0.20594 0.50391 0.20211 0.50432 0.20486 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 Cl Cl Cl Cl O O C C C C C C C C C C C C H H H 0.084172 0.052392 0.053139 0.014428 0.013671 -0.251055 -0.267381 0.411540 0.283272 0.275250 0.264922 -0.281969 -0.356444 -0.343033 -0.341347 -0.092896 -0.214100 -0.089477 -0.088984 0.289097 0.293987 0.290817 0.00000 9.40397830e-03 -5.08950649e-01 -3.34154622e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0239 -1.2936 -0.0001 1.2938 -159.0478 -139.9090 -146.3438 2.9848 -0.0001 0.0002 -10.6142 8.5245 2.0897 2.9848 -0.0001 0.0002 34.9476 -35.0119 0.0016 28.0751 -20.2952 -0.0014 25.8298 -6.9533 0.0004 -0.0011 -12085.6497 -2215.7081 -161.9147 19.2514 -0.0223 -6.8931 -0.0190 -0.0138 -0.0249 -2270.6483 -2041.1589 -428.3454 -0.0033 -0.0044 -18.3803 0 -2461.9858247 4.129E-9 0.001281 -7.8914335,6.3377585,1.553675,2.2191425,-0.0000876,0.0001545 C01 [X(C12H3Br1Cl4O2)] 0.009404 -0.5089506 -0.0000334 @ 0.000217047 0.000257354 0.000000629 0.000074917 0.000873020 -0.000000706 -0.000151129 0.000124021 -0.000000757 0.001015646 0.000837141 0.000001069 0.001097938 -0.000782515 0.000000225 -0.000913917 0.002343476 -0.000001029 0.000392097 -0.002741800 0.000003371 -0.000171338 -0.001306521 -0.000004744 -0.001675887 0.003226290 -0.000000788 0.001286044 -0.004117539 0.000001253 0.000472161 0.003825117 -0.000002381 -0.000504599 -0.002645169 0.000007774 0.000033238 -0.000240710 0.000000402 0.000818286 0.001322344 0.000001447 0.000965633 -0.001239104 -0.000000656 0.000922496 -0.000719563 -0.000002011 -0.000167681 0.000693255 -0.000001662 -0.001676910 -0.003208775 -0.000002946 -0.002006039 0.003102376 0.000000144 -0.000101790 0.000388327 0.000000563 0.000045677 -0.000463802 0.000000463 0.000028112 0.000472778 0.000000340 397.84319999999985 AuxInfo=1/0/N:13,15,14,17,19,18,11,10,9,16,12,8,1,5,4,3,2,7,6/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:22BrClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s2s8;s9;s10;s11;s3s12;s1s13s16;s4s14;s5s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000178225 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H3BrCl4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 397.84319999999985 0 1 AuxInfo=1/0/N:13,15,14,17,19,18,11,10,9,16,12,8,1,5,4,3,2,7,6/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:22BrClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s2s8;s9;s10;s11;s3s12;s1s13s16;s4s14;s5s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3204.inp" -scrdir="/scratch/" chk=000178225-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 000178225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.004067 0.001273 0.008574 0.002373 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.204225e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1752.6299830871 229 511 229 83 83 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 0 397.84319999999985 AuxInfo=1/0/N:13,15,14,17,19,18,11,10,9,16,12,8,1,5,4,3,2,7,6/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:22BrClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s2s8;s9;s10;s11;s3s12;s1s13s16;s4s14;s5s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.741798 0.000000 3.361977 3.240901 0.000000 10.984085 7.704579 10.366954 0.000000 10.446597 8.970198 10.866609 3.291861 0.000000 6.176652 2.949161 5.200713 5.171776 6.029528 0.000000 5.282604 5.230538 6.033010 6.030382 5.175168 2.914931 0.000000 4.765923 2.758915 4.101889 6.433097 6.787527 1.410865 2.474070 0.000000 4.206981 4.084515 4.620007 6.790930 6.439357 2.477062 1.413589 1.418236 0.000000 6.928775 4.362488 6.462360 4.077200 4.613835 1.415992 2.476240 2.396959 2.788196 0.000000 6.560498 5.302767 6.806338 4.614951 4.077507 2.478699 1.415634 2.786156 2.401923 1.417986 0.000000 4.261619 1.794667 2.786368 7.591354 8.180484 2.419794 3.749188 1.408800 2.442714 3.687397 4.194841 0.000000 2.889055 4.623820 4.119196 8.172290 7.579510 3.751996 2.404714 2.450254 1.400042 4.188238 3.676494 2.829580 0.000000 8.312663 5.109748 7.610108 2.768979 4.121020 2.409492 3.749568 3.673512 4.188175 1.399983 2.444544 4.828401 5.588214 0.000000 7.694093 6.652581 8.187693 4.121323 2.768862 3.750775 2.412750 4.186341 3.680138 2.443674 1.400208 5.595048 4.816840 2.830354 0.000000 2.942203 2.809284 1.796612 8.868473 9.125009 3.727523 4.236404 2.453121 2.823445 4.850061 5.050479 1.420544 2.456431 6.100579 6.417802 0.000000 1.944542 4.116102 2.804848 9.110907 8.848895 4.232424 3.702962 2.821942 2.429315 5.037044 4.831225 2.447272 1.411486 6.404875 6.081015 1.415982 0.000000 9.241554 6.506575 8.875914 1.800978 2.810915 3.708296 4.229484 4.827766 5.035902 2.430807 2.814202 6.091389 6.402153 1.412186 2.449522 7.280865 7.400567 0.000000 8.969579 7.169685 9.129050 2.810908 1.801125 4.228468 3.710625 5.031897 4.833205 2.812946 2.431284 6.410693 6.080529 2.449012 1.412299 7.415731 7.262509 1.414834 0.000000 2.994759 5.716079 4.992842 8.618225 7.598990 4.629340 2.601503 3.433221 2.155283 4.815653 4.008481 3.922102 1.092682 6.193300 4.913983 3.453106 2.188137 6.819536 6.276968 0.000000 8.772827 4.820056 7.643934 2.906574 4.996119 2.612446 4.631599 4.013637 4.822456 2.158816 3.431713 4.935413 6.201615 1.093345 3.923611 6.306689 6.831983 2.185555 3.445794 6.926623 0.000000 7.709659 7.444206 8.638845 4.995548 2.904969 4.634568 2.618858 4.823544 4.022847 3.431557 2.159641 6.208026 4.924454 3.923675 1.093393 6.843559 6.287247 3.445766 2.184964 4.775746 5.016871 0.000000 C12H3BrCl4O2 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 0 397.84319999999985 AuxInfo=1/0/N:13,15,14,17,19,18,11,10,9,16,12,8,1,5,4,3,2,7,6/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:22BrClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s2s8;s9;s10;s11;s3s12;s1s13s16;s4s14;s5s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.4584306 0.0847527 0.0715288 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= 9180 NPrTT= 44642 LenC2= 7465 LenP2D= 23473. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 3.06D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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= 207 207 207 207 207 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -2461.79264094638 -2461.81776007699 -0.025119130609 -2461.91532783401 -0.097567757023 -2461.92750707360 -0.012179239587 -2461.98381066623 -0.056303592626 -2461.98518642567 -0.001375759441 -2461.98582027237 -0.000633846702 -2461.98583426699 -0.000013994617 -2461.98584189858 -0.000007631589 -2461.98584252317 -0.000000624598 -2461.98584259911 -0.000000075936 -2461.98584260074 -0.000000001626 -2461.98584260144 -0.000000000702 -2461.98584260143 0.000000000005 -2461.98584260152 -0.000000000090 -2461.98584260 15 2.445195496382e+03 -9.321256481635e+03 2.661445159565e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=353041694. IVT= 179029 IEndB= 179029 NGot= 939524096 MDV= 592565788 LenX= 592565788 LenY= 592512906 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= 26335 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= 939523643 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=352869837. 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= 26335 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. 67 vectors produced by pass 0 Test12= 1.76D-14 1.45D-09 XBig12= 7.44D+02 1.56D+01. AX will form 67 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.76D-14 1.45D-09 XBig12= 1.35D+02 2.94D+00. 66 vectors produced by pass 2 Test12= 1.76D-14 1.45D-09 XBig12= 1.29D+00 1.35D-01. 66 vectors produced by pass 3 Test12= 1.76D-14 1.45D-09 XBig12= 3.78D-03 6.90D-03. 66 vectors produced by pass 4 Test12= 1.76D-14 1.45D-09 XBig12= 2.10D-06 1.88D-04. 29 vectors produced by pass 5 Test12= 1.76D-14 1.45D-09 XBig12= 3.95D-10 1.72D-06. 2 vectors produced by pass 6 Test12= 1.76D-14 1.45D-09 XBig12= 9.42D-14 3.08D-08. 2 vectors produced by pass 7 Test12= 1.76D-14 1.45D-09 XBig12= 4.42D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 364 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.388 -1.950 201.706 0.001 -0.003 64.543 583.615 -5.040 431.704 0.001 -0.009 92.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1612.100S 2017-09-14T02:47:29.000+02:00 -100.73518 -100.73378 -100.72942 -100.72909 -18.85769 -18.85663 -10.02361 -10.02063 -10.01701 -10.01672 -10.01082 -10.00942 -10.00273 -10.00236 -10.00187 -9.95722 -9.95650 -9.95609 -9.21391 -9.21263 -9.20837 -9.20803 -7.04054 -7.03912 -7.03463 -7.03430 -7.02578 -7.02479 -7.02450 -7.02362 -7.02023 -7.01990 -7.01962 -7.01928 -1.05912 -1.02660 -0.87118 -0.85792 -0.81537 -0.81252 -0.80227 -0.79113 -0.77211 -0.73607 -0.71381 -0.70205 -0.68116 -0.63160 -0.61566 -0.59081 -0.56964 -0.54850 -0.51385 -0.48549 -0.47550 -0.46488 -0.45821 -0.44714 -0.43747 -0.43348 -0.40522 -0.40417 -0.39636 -0.39177 -0.38812 -0.38505 -0.37976 -0.37768 -0.33309 -0.33049 -0.32855 -0.31860 -0.30731 -0.30241 -0.30155 -0.29050 -0.28307 -0.27586 -0.26873 -0.26215 -0.24964 -0.24030 -0.20921 -0.09613 -0.09163 -0.08306 -0.08057 -0.06237 -0.05341 -0.04256 -0.01473 -0.00347 0.00175 0.04059 0.04111 0.04774 0.05306 0.07474 0.08053 0.09705 0.11506 0.12467 0.13420 0.15418 0.16995 0.17891 0.19046 0.19914 0.21746 0.21932 0.22337 0.23891 0.25207 0.27466 0.28658 0.29341 0.29724 0.30170 0.30563 0.31284 0.31677 0.32410 0.33071 0.33614 0.34576 0.34578 0.35456 0.35834 0.36324 0.36528 0.36912 0.37915 0.38417 0.39297 0.39511 0.40888 0.41510 0.41540 0.42678 0.44946 0.45363 0.47576 0.48847 0.49170 0.49585 0.50412 0.50864 0.55572 0.55953 0.57323 0.57908 0.60602 0.61866 0.62433 0.62716 0.64002 0.64896 0.65325 0.66173 0.68659 0.69593 0.69846 0.70656 0.71374 0.73101 0.73299 0.80824 0.82938 0.83190 0.84769 0.85492 0.85930 0.86858 0.90443 0.92844 0.93610 0.95284 0.96402 0.97146 0.99252 1.00742 1.02148 1.07454 1.09627 1.12799 1.15500 1.17971 1.20716 1.24631 1.28809 1.35278 1.41943 1.72049 1.76605 5.83349 5.83432 5.83582 5.83813 5.86976 5.87004 5.87379 5.87434 5.89634 5.89901 5.93614 5.93873 7.69378 8.73075 8.80191 8.88799 8.92412 22.19053 22.23841 22.45640 22.48972 22.50482 22.54300 22.58871 22.61704 22.63361 22.64155 22.73920 22.74812 41.50955 41.51249 217.61071 217.67310 217.80219 217.82879 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 Cl Cl Cl Cl O O C C C C C C C C C C C C H H H 0.084179 0.052400 0.053109 0.014429 0.013667 -0.251050 -0.267379 0.411695 0.283156 0.275114 0.265064 -0.282023 -0.356390 -0.342993 -0.341390 -0.092819 -0.214201 -0.089538 -0.088924 0.289089 0.293988 0.290817 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 17 18 19 Br Cl Cl Cl Cl O O C C C C C C C C C C C C 0.084179 0.052400 0.053109 0.014429 0.013667 -0.251050 -0.267379 0.411695 0.283156 0.275114 0.265064 -0.282023 -0.067301 -0.049005 -0.050573 -0.092819 -0.214201 -0.089538 -0.088924 0.00000 2.60314415e-02 -5.08366938e-01 3.33873229e-05 3.55388160e+02 -1.95002478e+00 2.01706107e+02 7.68254275e-04 -2.76465543e-03 6.45425675e+01 -1.4570 -0.5488 -0.0028 -0.0027 -0.0023 8.5187 21.9052 40.7173 71.2709 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 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 21.8450 40.7165 71.2706 88.9152 113.4584 136.7693 142.5763 159.9048 176.3098 191.7717 198.2022 224.4314 231.7028 284.1779 285.5893 330.1125 353.1374 366.1168 400.8435 416.9081 443.5657 490.0594 520.6917 525.4472 542.6907 576.6868 595.8366 616.5330 632.2143 660.7391 687.3036 699.5839 743.6068 783.1573 847.1986 860.1047 863.1868 873.5939 896.1936 938.5844 1099.4487 1108.0140 1118.0685 1152.2988 1221.7402 1223.8089 1282.4641 1337.1173 1345.7628 1366.5657 1369.1150 1429.2356 1468.5569 1549.4918 1571.5657 1584.6750 1627.6013 3175.1869 3177.2271 3181.8108 17.6560 21.2574 31.6968 22.3155 10.0738 10.8484 30.7561 11.3260 34.0413 20.3748 32.0634 23.0474 6.6407 7.7748 21.1548 15.7376 12.2646 12.2944 15.0541 14.7353 3.1122 8.6853 4.6101 8.5593 8.0621 11.6726 12.1567 11.9728 8.7167 4.1316 8.8773 7.6570 7.8900 8.5578 1.4136 1.3969 8.0233 1.3798 9.4980 12.0737 1.7202 6.9717 8.0707 2.0991 2.1296 1.8780 4.4790 10.3394 9.4934 6.8009 8.7931 5.3297 4.0422 11.0658 8.4740 10.7633 8.8066 1.0924 1.0933 1.0928 0.0050 0.0208 0.0949 0.1039 0.0764 0.1196 0.3684 0.1706 0.6235 0.4415 0.7421 0.6840 0.2101 0.3699 1.0166 1.0104 0.9011 0.9709 1.4251 1.5090 0.3608 1.2289 0.7364 1.3923 1.3990 2.2872 2.5428 2.6814 2.0527 1.0628 2.4708 2.2079 2.5705 3.0925 0.5978 0.6088 3.5222 0.6204 4.4945 6.2667 1.2251 5.0429 5.9442 1.6421 1.8728 1.6572 4.3403 10.8914 10.1300 7.4831 9.7112 6.4144 5.1363 15.6536 12.3312 15.9249 13.7452 6.4890 6.5029 6.5182 0.0060 0.0108 0.0025 0.0294 0.0403 0.2586 0.0290 0.5029 0.1766 0.1557 0.0303 0.0830 0.2897 0.5491 0.3956 0.0387 2.0842 3.6869 5.9957 10.2223 9.3763 11.6026 1.7926 0.9673 0.0146 0.0090 0.0268 0.9071 4.8649 0.0879 22.9425 3.5432 6.4214 89.8892 0.0437 19.2132 93.1675 61.9691 116.4157 21.8755 122.6475 34.2757 1.8535 47.5865 0.3973 2.3490 225.8510 22.7609 110.0614 9.1784 83.6443 739.9646 420.4152 45.3769 15.0008 7.9261 8.8472 3.9683 1.5599 2.7672 35 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 0.00 0.00 0.14 0.00 0.00 -0.07 0.00 0.00 0.21 0.00 0.00 0.30 0.00 0.00 0.17 0.00 0.00 -0.37 0.00 0.00 -0.46 0.00 0.00 -0.26 0.00 0.00 -0.30 0.00 0.00 -0.24 0.00 0.00 -0.29 0.00 0.00 -0.11 0.00 0.00 -0.18 0.00 0.00 -0.07 0.00 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.00 0.16 0.00 0.00 -0.20 0.00 0.00 -0.29 0.00 0.00 0.39 0.00 0.00 -0.44 0.00 0.00 0.18 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 0.26 0.00 0.00 -0.17 0.00 0.00 -0.09 0.00 0.00 0.02 0.00 0.00 0.15 0.00 0.00 -0.12 0.00 0.00 0.10 0.00 0.00 0.42 0.00 0.00 -0.34 0.00 0.00 0.19 0.00 0.00 0.59 0.00 0.00 -0.61 0.00 0.00 -0.11 0.00 0.00 0.17 0.00 0.00 -0.01 0.00 0.00 -0.26 0.00 0.00 -0.04 0.00 0.00 -0.16 0.00 0.00 -0.08 0.00 0.00 -0.15 0.00 0.00 0.05 0.00 0.00 -0.11 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