Gaussian 09 GINC-KIMIK2027 CBGUSER 000264911 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 351.3587999999999 0 1 AuxInfo=1/0/N:15,11,12,14,13,9,10,8,2,1,3,7,6,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,14.1,15.1/rA:20BrBrClO1O1NN2C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s5s6;s6;s1s8;s3s8;s9;s10;s2s11s12;s4s6;s14;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11467.inp" -scrdir="/scratch/" chk=000264911.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 8 8 9 10 11 11 12 12 14 15 15 15 9 13 10 14 7 7 8 14 9 10 11 12 13 16 13 17 15 18 19 20 1.8932 1.9032 1.709 1.2008 1.1813 1.3724 1.449 1.4738 1.411 1.3961 1.3862 1.4039 1.4057 1.0939 1.3952 1.0949 1.4929 1.1041 1.1015 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 5 6 6 9 1 1 8 3 3 8 9 9 13 10 10 13 2 2 11 4 4 6 14 14 14 18 18 19 6 6 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 15 15 15 8 14 14 6 9 10 10 8 11 11 8 12 12 13 16 16 13 17 17 11 12 12 6 15 15 18 19 20 19 20 20 122.4186 117.3888 119.986 119.9374 114.1315 126.5128 119.3386 112.2171 125.9421 121.8338 120.3428 119.6816 119.9751 117.5854 121.135 121.2789 119.183 119.7133 121.102 118.784 119.1364 122.0795 119.2778 125.822 114.8997 110.1004 112.2604 112.8641 106.6546 107.078 107.5573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 7 7 14 14 7 7 8 8 6 6 10 10 6 6 9 9 1 1 8 8 3 3 8 8 9 9 16 16 10 10 17 17 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 7 7 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 5 5 9 10 9 10 4 15 4 15 1 11 1 11 3 12 3 12 13 16 13 16 13 17 13 17 2 12 2 12 2 11 2 11 18 19 20 18 19 20 -13.5253 171.7049 -65.6245 112.8468 109.0134 -72.5152 -15.5599 164.2099 169.5372 -10.693 0.0937 179.184 -178.497 0.5934 1.0858 -179.1585 179.4855 -0.7589 178.9482 -0.7642 -0.0116 -179.7241 -179.8901 -0.3619 0.3526 179.8808 179.6867 -0.4121 -0.6013 179.2999 -179.854 0.2452 0.6246 -179.2762 8.9476 -109.709 128.5318 -170.8047 70.5386 -51.2205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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 20 20 20 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= 5253 NPrTT= 25950 LenC2= 4957 LenP2D= 16912. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 170 RedAO= T EigKep= 4.80D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00551 0.00956 0.01220 0.01753 0.02001 0.02070 0.02078 0.02090 0.02099 0.02146 0.02176 0.02344 0.02909 0.03666 0.07283 0.07372 0.12647 0.15752 0.15851 0.16016 0.16085 0.16351 0.18496 0.19296 0.22335 0.23337 0.23867 0.24867 0.24996 0.25008 0.25035 0.25090 0.25556 0.25861 0.27375 0.32032 0.33222 0.33309 0.33515 0.33579 0.34283 0.34418 0.36204 0.38661 0.41737 0.43759 0.44502 0.46481 0.46732 0.48908 0.53229 0.83896 1.05798 RFO step: Lambda=-1.17947128D-07. 1 2 3 0.00102331 0.00000133 0.00000000 0.00000072 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.68112 3.68589 3.42284 2.35575 2.37062 2.79467 2.70357 2.74870 2.68533 2.68250 2.66266 2.65689 2.66612 2.06343 2.66535 2.06389 2.87050 2.07801 2.08771 2.08712 2.10337 2.00637 2.17326 1.97963 2.12294 2.11219 2.04556 2.08582 2.06938 2.12795 2.07770 2.06618 2.13923 2.06694 2.10467 2.11157 2.05911 2.10497 2.11909 2.07806 2.07766 2.12747 2.11613 2.17134 1.99571 1.88706 1.93671 1.94305 1.90563 1.90702 1.88405 0.00820 3.13015 -1.53101 1.53261 1.63220 -1.58737 0.03322 -3.10660 -3.12890 0.01446 -0.06790 3.08245 -3.13437 0.01599 0.07161 -3.08352 3.13856 -0.01657 -3.14157 0.00470 -0.00866 3.13760 3.13777 -0.00895 0.00963 -3.13709 -3.13912 0.00115 -0.00222 3.13806 3.13869 -0.00158 0.00227 -3.13801 0.02122 -2.06817 2.11613 -3.12221 1.07159 -1.02730 0.00000 0.00001 0.00005 0.00010 0.00006 -0.00015 0.00005 -0.00001 0.00005 -0.00007 -0.00003 0.00004 0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00025 0.00017 0.00003 0.00019 -0.00082 0.00017 0.00011 -0.00002 -0.00008 -0.00002 0.00008 0.00010 0.00000 0.00001 0.00000 0.00008 -0.00002 -0.00004 0.00007 0.00008 -0.00003 -0.00004 -0.00001 -0.00027 0.00011 0.00016 -0.00010 0.00016 -0.00005 0.00008 0.00004 -0.00012 -0.00002 0.00004 -0.00002 0.00003 0.00005 -0.00008 0.00003 -0.00003 0.00000 0.00002 0.00001 -0.00002 -0.00010 0.00020 -0.00030 0.00025 -0.00005 0.00000 0.00039 0.00069 -0.00032 -0.00027 -0.00064 -0.00059 0.00102 0.00082 0.00133 0.00112 0.00021 -0.00021 0.00016 -0.00026 -0.00016 -0.00014 -0.00013 -0.00011 0.00001 -0.00009 0.00042 0.00032 0.00032 0.00005 0.00030 0.00003 -0.00013 -0.00022 -0.00003 -0.00012 -0.00022 -0.00013 0.00005 0.00014 -0.00266 -0.00303 -0.00296 -0.00245 -0.00282 -0.00276 -0.00013 -0.00013 0.00004 0.00004 0.00007 -0.00025 0.00008 -0.00001 0.00008 -0.00014 -0.00005 0.00002 0.00000 0.00001 -0.00007 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00004 0.00006 -0.00010 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00003 0.00001 -0.00003 0.00002 -0.00004 0.00009 -0.00005 -0.00006 -0.00001 0.00007 -0.00009 0.00002 0.00008 -0.00002 -0.00003 0.00005 -0.00003 -0.00001 0.00002 0.00004 -0.00002 0.00000 0.00029 0.00034 -0.00045 -0.00038 -0.00051 -0.00044 0.00075 0.00077 0.00081 0.00083 0.00002 0.00047 -0.00005 0.00040 -0.00002 -0.00006 0.00005 0.00001 -0.00005 0.00019 -0.00049 -0.00025 -0.00035 0.00003 -0.00031 0.00007 0.00009 0.00017 -0.00015 -0.00007 0.00031 0.00022 -0.00008 -0.00017 -0.00028 -0.00030 -0.00031 -0.00030 -0.00032 -0.00033 -0.00001 0.00013 0.00021 0.00007 0.00025 -0.00107 0.00025 0.00010 0.00006 -0.00022 -0.00007 0.00010 0.00009 0.00000 -0.00006 0.00000 0.00011 -0.00003 -0.00004 0.00005 0.00012 0.00003 -0.00014 0.00001 -0.00027 0.00009 0.00018 -0.00007 0.00015 -0.00008 0.00009 0.00000 -0.00010 -0.00006 0.00014 -0.00007 -0.00003 0.00004 -0.00001 -0.00007 -0.00002 0.00008 -0.00001 -0.00002 0.00003 -0.00013 0.00019 -0.00028 0.00029 -0.00006 0.00000 0.00068 0.00103 -0.00077 -0.00065 -0.00115 -0.00103 0.00177 0.00159 0.00214 0.00196 0.00023 0.00026 0.00011 0.00014 -0.00018 -0.00020 -0.00008 -0.00010 -0.00004 0.00010 -0.00007 0.00007 -0.00003 0.00008 -0.00001 0.00010 -0.00004 -0.00005 -0.00018 -0.00018 0.00008 0.00009 -0.00003 -0.00003 -0.00294 -0.00332 -0.00327 -0.00275 -0.00314 -0.00308 3.68110 3.68602 3.42305 2.35582 2.37088 2.79360 2.70383 2.74881 2.68539 2.68228 2.66259 2.65699 2.66621 2.06343 2.66530 2.06389 2.87061 2.07798 2.08766 2.08717 2.10349 2.00640 2.17312 1.97964 2.12267 2.11228 2.04574 2.08575 2.06953 2.12787 2.07779 2.06619 2.13913 2.06687 2.10481 2.11150 2.05908 2.10501 2.11909 2.07799 2.07764 2.12755 2.11613 2.17131 1.99574 1.88693 1.93690 1.94278 1.90591 1.90696 1.88405 0.00888 3.13118 -1.53178 1.53196 1.63104 -1.58840 0.03500 -3.10501 -3.12676 0.01642 -0.06768 3.08271 -3.13426 0.01613 0.07143 -3.08372 3.13848 -0.01667 3.14158 0.00479 -0.00873 3.13767 3.13774 -0.00886 0.00962 -3.13699 -3.13917 0.00111 -0.00240 3.13787 3.13878 -0.00150 0.00224 -3.13804 0.01828 -2.07149 2.11286 -3.12496 1.06845 -1.03038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000027 0.006510 0.001023 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.600103e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 5 6 6 6 8 8 9 10 11 11 12 12 14 15 15 15 9 13 10 14 7 7 8 14 9 10 11 12 13 16 13 17 15 18 19 20 1.948 1.9505 1.8113 1.2466 1.2545 1.4789 1.4307 1.4546 1.421 1.4195 1.409 1.406 1.4108 1.0919 1.4104 1.0922 1.519 1.0996 1.1048 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 8 5 6 6 9 1 1 8 3 3 8 9 9 13 10 10 13 2 2 11 4 4 6 14 14 14 18 18 19 6 6 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 15 15 15 8 14 14 6 9 10 10 8 11 11 8 12 12 13 16 16 13 17 17 11 12 12 6 15 15 18 19 20 19 20 20 120.5142 114.9566 124.5187 113.4242 121.6354 121.0196 117.202 119.5089 118.5669 121.9224 119.0434 118.3835 122.5687 118.4267 120.5887 120.9841 117.9783 120.6059 121.4151 119.0639 119.0409 121.8952 121.2455 124.4084 114.346 108.1206 110.9654 111.3288 109.1843 109.2642 107.9483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 8 14 7 7 14 14 7 7 8 8 6 6 10 10 6 6 9 9 1 1 8 8 3 3 8 8 9 9 16 16 10 10 17 17 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 7 7 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 5 5 9 10 9 10 4 15 4 15 1 11 1 11 3 12 3 12 13 16 13 16 13 17 13 17 2 12 2 12 2 11 2 11 18 19 20 18 19 0.4698 179.3446 -87.7202 87.8121 93.5179 -90.9498 1.9036 -177.9949 -179.2729 0.8287 -3.8907 176.6116 -179.5861 0.9162 4.1029 -176.6728 179.8265 -0.9492 180.0013 0.269 -0.4964 179.7713 179.781 -0.5126 0.5518 -179.7418 -179.8586 0.0661 -0.1274 179.7973 179.8339 -0.0908 0.13 -179.7947 1.216 -118.4973 121.2454 -178.8893 61.3974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 351.3587999999999 AuxInfo=1/0/N:15,11,12,14,13,9,10,8,2,1,3,7,6,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,14.1,15.1/rA:20BrBrClO1O1NN2C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s5s6;s6;s1s8;s3s8;s9;s10;s2s11s12;s4s6;s14;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.784279 0.000000 5.424215 5.537299 0.000000 4.341745 8.190942 4.274406 0.000000 3.020709 6.638367 4.350687 3.874508 0.000000 2.753101 6.126489 3.137075 2.311876 2.212960 0.000000 2.823790 6.912061 4.071110 2.715084 1.181310 1.372414 0.000000 2.755961 4.684975 2.698211 3.607604 2.758635 1.449001 2.472921 0.000000 1.893194 4.144401 4.002960 4.519323 3.122670 2.400492 3.065216 1.411022 0.000000 4.088857 4.168895 1.708990 4.393284 3.705529 2.540870 3.564207 1.396100 2.422908 0.000000 2.930263 2.859146 4.535496 5.824861 4.239431 3.705103 4.378250 2.444548 1.386180 2.826519 0.000000 4.672576 2.855604 2.695900 5.731952 4.692133 3.798353 4.748208 2.424604 2.788980 1.403938 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-0.00751 -0.01496 0.03808 0.07482 0.04884 0.05110 -0.06725 0.01147 0.01936 -0.02237 -0.10252 -0.01203 0.07159 0.01507 0.01158 -0.08776 -0.09718 -0.02044 -0.00204 0.15352 0.04574 0.06618 -0.00268 0.04495 0.01903 -0.00997 -0.07319 -0.00512 -0.01172 -0.08774 -0.06243 0.05274 -0.00846 0.28693 -0.01047 -0.07753 -0.23472 -0.03922 -0.05038 -0.11168 0.10291 -0.88544 0.74046 -0.47435 0.25117 -0.40587 -0.55236 -0.16898 0.05922 -0.05223 0.06344 0.00303 0.00306 -0.00166 0.02409 -0.00492 0.01365 0.01250 0.01798 -0.00024 -0.00580 0.00958 -0.00300 0.00135 0.00280 0.00230 -0.00288 0.00313 -0.00275 0.00309 0.00006 0.00010 -0.00009 -0.00042 0.00005 0.00109 0.00067 0.00036 -0.00057 -0.00049 0.00066 0.00020 0.00409 0.00159 -0.00010 -0.00048 0.00022 -0.00598 -0.01039 0.00315 -0.00569 -0.00422 0.00420 0.00328 -0.00598 0.00413 0.00003 0.01642 -0.01669 0.00099 0.00328 -0.00653 0.02403 0.03613 0.04413 -0.01932 -0.00841 -0.07312 0.00806 -0.00743 0.03311 -0.07006 -0.03259 -0.01263 0.03510 0.09906 -0.07825 0.00454 0.02454 0.00374 -0.01949 -0.00153 -0.01126 -0.02073 0.01735 -0.06113 -0.02277 -0.07523 -0.02757 0.03470 -0.02323 0.17150 0.10053 -0.02777 -0.12460 -0.04598 -0.40981 -0.20241 -0.11954 -0.03076 -0.12713 -0.04198 0.02176 1.00778 -0.68495 -1.20804 0.25400 -0.40051 0.67013 -0.57319 -0.62228 -0.84400 -0.06568 0.74769 -0.04741 0.35465 -0.15846 -0.04185 0.27873 0.29182 0.16564 -0.10800 -0.20083 0.47403 0.16252 -0.02722 -0.02247 -0.06474 0.05142 0.21758 -0.06472 0.03695 0.18351 0.53152 0.15607 0.40522 -0.13408 -0.12385 0.18260 0.09512 -0.73666 -0.02222 0.18796 0.07321 -0.00957 0.02873 -0.16856 -0.12450 0.30184 0.06135 0.62829 -0.17754 0.15025 -0.01593 -0.31750 -0.12160 0.25007 0.27193 -0.04851 0.38278 -0.09116 0.06534 -0.43419 -1.07829 -0.10316 -0.04324 0.12360 0.65966 0.73679 -0.23263 -0.18291 1.98923 -1.19154 1.32525 -0.24469 0.70103 0.13109 0.15639 -0.13287 0.02771 -0.14653 0.03242 0.01989 -0.03532 -0.14747 0.04810 -0.10826 -0.03227 -0.09953 -0.01834 0.05658 -0.11522 0.09619 -0.02630 0.01335 0.01499 -0.00207 -0.01359 0.00220 -0.02360 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21635 0.78961 1.20761 1.12660 1.33807 0.35856 0.28208 0.50409 0.02029 0.02471 0.01956 1.21468 0.79465 0.92452 1.38380 1.35752 0.14503 0.52156 0.53508 0.00826 0.02280 0.01605 0.74383 1.22402 0.97476 1.00914 1.09335 0.92372 1.79899 1.78778 1.80190 0.22680 0.22786 0.22719 0.88469 0.74077 0.91456 0.82511 0.59867 0.93235 1.13248 0.85916 0.98175 0.82786 1.09105 0.97216 1.33634 0.18456 0.33183 0.40805 1.13257 0.85895 0.98764 0.89258 1.27614 1.01360 1.07169 0.34971 0.33466 0.22687 1.15940 0.83062 0.83797 0.75939 0.94228 1.13942 0.95340 0.12729 0.43458 0.10427 1.16029 0.82959 0.95817 0.81039 1.11917 0.79351 0.84679 0.17894 0.19285 0.01949 1.17425 0.81395 0.75112 0.27377 0.82025 0.91819 0.87201 -0.05703 -0.39532 0.14347 1.17444 0.81384 0.74540 0.68798 0.92087 0.83147 0.81730 0.07646 -0.00993 0.27344 1.17433 0.81383 0.74709 0.67247 0.93051 0.83820 0.84301 0.08692 -0.03613 0.25649 1.17432 0.81403 0.75247 0.52846 0.90893 0.93740 0.79500 0.00682 0.10424 0.18224 1.17432 0.81402 0.75125 0.51363 0.89993 0.93750 0.80026 -0.03205 0.10488 0.19795 1.17446 0.81400 0.74780 0.67704 0.79476 0.94503 0.81908 -0.05695 0.06607 0.26278 1.17459 0.81406 0.80326 0.21609 0.86733 0.72506 0.88375 0.05229 0.13568 0.09964 1.17413 0.81427 0.72581 0.72437 0.94376 0.94079 0.88000 0.21503 0.20746 0.16603 0.50666 0.21432 0.50644 0.21550 0.50309 0.22520 0.50331 0.23149 0.50477 0.22909 -4.0236 0.3136 -3.4819 5.3302 -123.2368 -105.9653 -112.8686 -0.4047 -4.0532 -0.0916 -9.2132 8.0583 1.1549 -0.4047 -4.0532 -0.0916 35.7802 26.2379 -16.1157 35.2849 6.9792 1.8399 43.4354 12.2301 5.4149 4.3782 -3782.1441 -1454.7105 -755.2732 44.0559 -0.8965 30.0629 143.5346 -82.8582 172.6200 -811.0850 -745.4826 -372.3727 50.6494 -3.5331 17.4145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.3587999999999 AuxInfo=1/0/N:15,11,12,14,13,9,10,8,2,1,3,7,6,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,14.1,15.1/rA:20BrBrClO1O1NN2C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s5s6;s6;s1s8;s3s8;s9;s10;s2s11s12;s4s6;s14;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.785022 0.000000 5.702565 5.663090 0.000000 4.558888 8.389983 4.477847 0.000000 3.904748 6.542851 3.835021 3.986774 0.000000 3.168566 6.211803 3.058716 2.356025 2.288193 0.000000 3.753065 7.031606 3.668159 2.739288 1.254479 1.478878 0.000000 2.922455 4.782742 2.791461 3.676561 2.705246 1.430669 2.526358 0.000000 1.947964 4.224061 4.098880 4.570301 3.353485 2.489734 3.395758 1.421017 0.000000 4.233880 4.217314 1.811289 4.553058 3.354877 2.480924 3.386875 1.419519 2.424568 0.000000 2.899114 2.910073 4.627063 5.916035 4.368696 3.785247 4.646834 2.474282 1.409019 2.815823 0.000000 4.775006 2.909413 2.771041 5.902362 4.371688 3.781138 4.641356 2.478000 2.827129 1.405965 2.466307 0.000000 4.217172 1.950491 4.078964 6.455711 4.775204 4.261499 5.133535 2.832253 2.422490 2.413861 1.410850 1.410445 0.000000 3.788378 7.179403 3.659312 1.246610 3.579760 1.454551 2.473466 2.553628 3.475576 3.447238 4.764354 4.744040 5.259479 0.000000 4.100928 6.825343 3.905361 2.449798 4.786494 2.498954 3.838932 2.898804 3.610045 3.552508 4.650440 4.606195 5.049548 1.519002 0.000000 2.996988 3.019978 5.718976 6.694076 5.135317 4.665371 5.456758 3.461591 2.177948 3.907738 1.091920 3.455558 2.183786 5.583130 5.422883 0.000000 5.867161 3.026969 2.897729 6.667420 5.136066 4.655187 5.443932 3.463484 3.919269 2.175576 3.458753 1.092161 2.188156 5.547714 5.351731 4.362549 0.000000 4.899149 7.832172 4.743450 2.565602 5.668734 3.416514 4.605621 3.985384 4.653227 4.608366 5.690668 5.653748 6.106595 2.134383 1.099638 6.403260 6.340967 0.000000 4.713235 6.362428 3.190963 3.161059 4.978442 2.798440 4.170314 2.868133 3.762316 3.053174 4.586109 4.016172 4.669968 2.174573 1.104766 5.464620 4.599620 1.796699 0.000000 3.403707 6.312812 4.462271 3.178901 4.985624 2.785079 4.183572 2.826256 3.085171 3.652935 4.027526 4.486236 4.619924 2.178898 1.104456 4.650397 5.338681 1.797335 1.786712 0.000000 0.4211922 0.2030617 0.1570921 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= 168 168 168 168 168 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5253 NPrTT= 25950 LenC2= 4944 LenP2D= 16751. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 170 RedAO= T EigKep= 5.46D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -1053.37210322112 -1053.43559106141 -0.063487840283 -1053.49331938090 -0.057728319490 -1052.90346381815 0.589855562745 -1053.64900901497 -0.745545196823 -1053.68266343308 -0.033654418105 -1053.69127049303 -0.008607059955 -1053.69177062024 -0.000500127207 -1053.69182968665 -0.000059066414 -1053.69183819956 -0.000008512906 -1053.69183889342 -0.000000693856 -1053.69183892724 -0.000000033825 -1053.69183893424 -0.000000007003 -1053.69183893439 -0.000000000142 -1053.69183893450 -0.000000000116 -1053.69183893446 0.000000000038 -1053.69183893 16 1.033196434360e+03 -4.540197519214e+03 1.417469178704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247730. IVT= 107330 IEndB= 107330 NGot= 939524096 MDV= 833776387 LenX= 833776387 LenY= 833747046 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.58299407e+00 1.23376504e-01 -1.36988275e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 17 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.011735486 -0.047793064 -0.001004907 -0.018386751 -0.000215596 -0.001386308 0.023169353 0.042635349 -0.005018303 0.069296072 0.004230433 0.004924227 -0.074953501 0.008889091 0.099246545 -0.038211032 0.032897736 -0.041706680 0.115159976 -0.003124172 -0.062729522 0.012349137 -0.008889916 0.003694262 0.005375578 0.010444024 0.000319822 -0.018891696 -0.028092916 0.004893834 -0.009396557 -0.012219876 0.001592581 -0.002060320 0.011369183 -0.002313798 0.004189452 -0.003483789 0.000846621 -0.049194668 -0.005468012 0.009283457 -0.005696488 -0.002088765 -0.019038113 0.000083460 0.001114591 -0.000306910 0.000390111 -0.001164886 0.000039632 0.002174173 0.000640525 0.004498115 -0.001260971 0.001697307 0.001518047 -0.002399844 -0.001377248 0.002647397 0.115159976 0.029430697 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1053.73538412157 -1053.73540151114 -0.000017389573 -1053.73539671495 0.000004796192 -1053.73540190501 -0.000005190062 -1053.73540213215 -0.000000227134 -1053.73540214338 -0.000000011230 -1053.73540214796 -0.000000004585 -1053.73540214848 -0.000000000518 -1053.73540214848 -0.000000000002 -1053.73540214849 -0.000000000005 -1053.73540215 10 1.032127407860e+03 -4.496073537974e+03 1.396208389531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247730. IVT= 107330 IEndB= 107330 NGot= 939524096 MDV= 833776387 LenX= 833776387 LenY= 833747046 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= 14535 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 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 -100.744141 -18.836009 -18.778129 -14.156254 -14.094971 -10.044715 -10.018659 -10.013370 -10.010771 -10.007655 -9.967726 -9.967337 -9.925612 -9.222938 -7.049065 -7.034960 -7.034243 -1.097330 -0.992134 -0.909658 -0.855004 -0.823547 -0.803061 -0.767000 -0.721278 -0.714316 -0.712508 -0.638893 -0.602822 -0.597564 -0.552814 -0.498034 -0.493609 -0.468678 -0.457664 -0.443458 -0.438714 -0.429061 -0.415534 -0.405513 -0.393438 -0.384485 -0.382144 -0.376999 -0.364223 -0.349913 -0.343881 -0.332297 -0.307850 -0.291493 -0.288371 -0.284977 -0.272797 -0.262245 -0.258904 -0.249251 -0.218245 -0.147052 -0.104290 -0.102305 -0.095079 -0.062063 -0.057302 -0.038273 0.013715 0.021252 0.030659 0.039728 0.044431 0.044583 0.049993 0.062868 0.098614 0.104383 0.115475 0.132784 0.138142 0.145061 0.148107 0.154818 0.167903 0.178510 0.208696 0.219763 0.228859 0.238533 0.252190 0.256813 0.271524 0.290358 0.308058 0.311723 0.326787 0.328114 0.332826 0.334652 0.351396 0.357491 0.361699 0.366489 0.374123 0.386116 0.396114 0.399750 0.416690 0.419623 0.427273 0.438771 0.450190 0.456759 0.470949 0.485819 0.505257 0.506943 0.512277 0.527955 0.545218 0.571069 0.572894 0.600947 0.610408 0.624044 0.651802 0.680253 0.696347 0.724125 0.735906 0.751193 0.764362 0.773392 0.790158 0.830339 0.836689 0.884409 0.899111 0.913330 0.932418 0.961108 0.979907 1.011644 1.048640 1.088103 1.097794 1.128220 1.166892 1.224294 1.261589 1.340885 1.455382 1.584673 1.626101 5.848704 5.872173 5.886376 7.061560 8.169736 8.822175 22.219780 22.380973 22.475062 22.525134 22.583469 22.616521 22.626291 22.732048 31.279423 31.494544 41.434251 41.503831 217.703868 137.016850 29.115933 29.116770 22.048601 22.043680 15.958601 15.955321 15.956294 15.957320 15.954881 15.953729 15.953938 15.954319 21.398427 20.478948 20.497841 20.498324 2.575973 2.559871 2.071995 1.772366 2.065215 0.910013 1.211860 1.689800 1.756537 1.617045 2.077945 1.688872 1.660155 1.547623 1.328314 2.202020 1.460547 1.610646 1.743926 1.475330 1.263835 1.434111 1.149222 1.619087 1.354261 1.993320 1.433549 1.926291 1.616133 1.545790 0.914384 2.344800 0.920518 1.360866 0.846385 2.034108 1.240511 1.264690 2.412767 2.503244 2.519791 1.656850 1.688823 1.528321 1.506973 2.230831 2.484870 1.400122 0.376911 0.785166 0.457183 0.593611 0.550366 0.310334 2.599664 1.528785 1.480450 1.390120 1.655853 1.092351 1.385331 1.451750 1.648147 2.145397 0.992314 1.545165 1.490274 1.332956 1.687905 1.498821 1.956706 1.351476 1.435420 1.408032 1.387241 1.907676 2.006302 1.908468 1.796878 2.012271 1.856623 2.233035 1.422672 2.345495 1.640988 1.559818 1.657973 2.067981 1.471339 1.716786 1.849819 1.663757 1.260233 2.554136 2.049732 2.630694 2.170532 2.111143 3.058402 2.445378 2.460432 2.486183 2.392655 2.413497 2.288567 2.296679 2.559696 2.673815 2.343381 2.500720 2.091527 2.547837 2.619994 2.730100 2.611635 2.640123 2.875310 2.712827 2.977651 2.834127 3.015228 2.945802 3.083582 2.952507 2.753030 2.790024 3.170140 3.287025 2.794044 2.947639 3.071514 4.429038 4.969678 5.095391 16.513215 16.556433 16.502492 3.743692 3.569027 34.450642 57.396820 57.403974 57.397882 57.399969 57.389560 57.393462 57.392016 57.383134 80.069969 80.076552 105.847539 105.846285 561.958741 1.032127407860D+03 PT2228.600S Mon Mar 5 20:03:16 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br Cl O O N N C C C C C C C C H H H H H 0.112483 0.076054 0.064495 -0.125246 -0.144414 -0.288621 0.090816 0.685325 -0.331267 -0.326708 -0.203901 -0.161680 -0.244067 0.228255 -0.791651 0.279024 0.278051 0.271710 0.265203 0.266139 0.00000 -10.04471 -10.01866 -10.01337 -10.01077 -10.00766 -9.96773 -9.96734 -9.92561 -9.22294 -7.04907 -7.03496 -7.03424 -1.09733 -0.99213 -0.90966 -0.85500 -0.82355 -0.80306 -0.76700 -0.72128 -0.71432 -0.71251 -0.63889 -0.60282 -0.59756 -0.55281 -0.49803 -0.49361 -0.46868 -0.45766 -0.44346 -0.43871 -0.42906 -0.41553 -0.40551 -0.39344 -0.38448 -0.38214 -0.37700 -0.36422 -0.34991 -0.34388 -0.33230 -0.30785 -0.29149 -0.28837 -0.28498 -0.27280 -0.26225 -0.25890 -0.24925 -0.21824 -0.14705 -0.10429 -0.10231 -0.09508 -0.06206 -0.05730 -0.03827 0.01371 0.02125 0.03066 0.03973 0.04443 0.04458 0.04999 0.06287 0.09861 0.10438 0.11547 0.13278 0.13814 0.14506 0.14811 0.15482 0.16790 0.17851 0.20870 0.21976 0.22886 0.23853 0.25219 0.25681 0.27152 0.29036 0.30806 0.31172 0.32679 0.32811 0.33283 0.33465 0.35140 0.35749 0.36170 0.36649 0.37412 0.38612 0.39611 0.39975 0.41669 0.41962 0.42727 0.43877 0.45019 0.45676 0.47095 0.48582 0.50526 0.50694 0.51228 0.52795 0.54522 0.57107 0.57289 0.60095 0.61041 0.62404 0.65180 0.68025 0.69635 0.72413 0.73591 0.75119 0.76436 0.77339 0.79016 0.83034 0.83669 0.88441 0.89911 0.91333 0.93242 0.96111 0.97991 1.01164 1.04864 1.08810 1.09779 1.12822 1.16689 1.22429 1.26159 1.34089 1.45538 1.58467 1.62610 5.84870 5.87217 5.88638 7.06156 8.16974 8.82217 22.21978 22.38097 22.47506 22.52513 22.58347 22.61652 22.62629 22.73205 31.27942 31.49454 41.43425 41.50383 217.70387 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 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 -100.74414 -18.83601 -18.77813 -14.15625 -14.09497 -10.04471 -10.01866 -10.01337 -10.01077 -10.00766 -9.96773 -9.96734 -9.92561 -9.22294 -7.04907 -7.03496 -7.03424 -1.09733 -0.99213 -0.90966 -0.85500 -0.82355 -0.80306 -0.76700 -0.72128 -0.71432 -0.71251 -0.63889 -0.60282 -0.59756 -0.55281 -0.49803 -0.49361 -0.46868 -0.45766 -0.44346 -0.43871 -0.42906 -0.41553 -0.40551 -0.39344 -0.38448 -0.38214 -0.37700 -0.36422 -0.34991 -0.34388 -0.33230 -0.30785 -0.29149 -0.28837 -0.28498 -0.27280 -0.26225 -0.25890 -0.24925 -0.21824 -0.14705 -0.10429 -0.10231 -0.09508 -0.06206 -0.05730 -0.03827 0.01371 0.02125 0.03066 0.03973 0.04443 0.04458 0.04999 0.06287 0.09861 0.10438 0.11547 0.13278 0.13814 0.14506 0.14811 0.15482 0.16790 0.17851 0.20870 0.21976 0.22886 0.23853 0.25219 0.25681 0.27152 0.29036 0.30806 0.31172 0.32679 0.32811 0.33283 0.33465 0.35140 0.35749 0.36170 0.36649 0.37412 0.38612 0.39611 0.39975 0.41669 0.41962 0.42727 0.43877 0.45019 0.45676 0.47095 0.48582 0.50526 0.50694 0.51228 0.52795 0.54522 0.57107 0.57289 0.60095 0.61041 0.62404 0.65180 0.68025 0.69635 0.72413 0.73591 0.75119 0.76436 0.77339 0.79016 0.83034 0.83669 0.88441 0.89911 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21668 0.79319 1.28044 1.01593 1.35552 0.43207 0.23390 0.53312 0.01843 0.01972 0.01987 1.21620 0.78936 0.91065 1.38325 1.35945 0.15165 0.52812 0.54337 0.00760 0.02239 0.01611 0.74385 1.22399 0.97503 1.00971 1.09470 0.92769 1.79852 1.78624 1.80230 0.22727 0.22847 0.22756 0.87350 0.71484 0.91508 0.84940 0.62880 0.95825 1.13256 0.85911 0.98338 0.85134 1.05318 0.97976 1.33214 0.20507 0.35044 0.42484 1.13274 0.85884 0.99662 0.92264 1.22697 0.95900 1.10828 0.33588 0.34402 0.28842 1.15945 0.83062 0.83700 0.80087 0.93447 1.13611 0.93432 0.07578 0.43886 0.12916 1.16077 0.82920 0.99092 0.87158 1.06570 0.73609 0.80439 0.15195 0.20872 0.03730 1.17426 0.81402 0.75064 0.32119 0.82299 0.90841 0.87154 -0.08486 -0.36451 0.17085 1.17453 0.81385 0.74442 0.73442 0.90742 0.80745 0.80917 0.08546 -0.03727 0.27640 1.17449 0.81383 0.74687 0.70436 0.91095 0.80095 0.82327 0.04031 -0.04564 0.25784 1.17436 0.81404 0.75552 0.52115 0.89943 0.94129 0.78564 -0.02563 0.10214 0.19527 1.17435 0.81404 0.75372 0.52293 0.89819 0.94228 0.78805 -0.03128 0.11586 0.20190 1.17453 0.81401 0.74948 0.68213 0.77604 0.94080 0.80684 -0.02702 0.04392 0.26442 1.17465 0.81411 0.80218 0.24988 0.85327 0.71099 0.87965 0.04284 0.15499 0.10292 1.17417 0.81427 0.72685 0.72597 0.94327 0.93512 0.86881 0.21151 0.20016 0.16348 0.50699 0.21040 0.50591 0.20764 0.50484 0.22528 0.50306 0.23961 0.50358 0.23686 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br Cl O O N N C C C C C C C C H H H H H 0.081141 0.071846 0.014810 -0.171818 -0.173414 -0.276643 0.143379 0.615470 -0.315855 -0.227226 -0.163214 -0.180056 -0.225135 0.214517 -0.763625 0.282616 0.286452 0.269874 0.257324 0.259557 0.00000 -1.72132071e+00 -1.60601094e-01 -1.24490415e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3752 -0.4082 -3.1642 5.4149 -123.9151 -105.4279 -113.4860 -0.9514 -3.4484 -0.7849 -9.6387 8.8485 0.7903 -0.9514 -3.4484 -0.7849 36.7715 19.2929 -12.3875 38.0699 8.5425 4.5335 48.9927 8.0880 6.3027 0.5829 -3926.5875 -1593.1042 -721.4297 9.5185 54.2852 -6.6790 37.0288 -22.6751 46.1711 -863.0384 -762.5982 -401.0646 10.2359 12.7077 -0.7656 0 -1053.7354021 8.321E-9 5.269E-5 -7.1661657,6.578609,0.5875567,-0.7073641,-2.5638006,-0.5835697 C01 [X(C8H5Br2Cl1N2O2)] -1.7213207 -0.1606011 -1.2449042 @ -0.000004743 0.000001090 -0.000006172 -0.000013704 0.000003044 -0.000005441 0.000025371 0.000048865 0.000008635 0.000100545 -0.000014880 0.000011266 -0.000044114 -0.000024829 0.000039111 0.000116456 -0.000004814 0.000148678 -0.000013013 0.000003377 -0.000180305 -0.000107466 0.000123481 -0.000023662 -0.000032507 -0.000069593 -0.000010578 0.000074794 -0.000104079 0.000024279 0.000045063 -0.000037223 -0.000007667 -0.000060757 -0.000021088 0.000004753 0.000030530 0.000069149 -0.000006518 -0.000099163 -0.000008011 0.000034222 -0.000005208 0.000003386 -0.000063561 -0.000018120 0.000009939 -0.000006129 0.000003740 0.000004533 0.000003909 0.000006249 0.000003458 0.000017585 -0.000002544 0.000006996 0.000018234 -0.000001408 0.000007197 -0.000000639 351.3587999999999 AuxInfo=1/0/N:15,11,12,14,13,9,10,8,2,1,3,7,6,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,14.1,15.1/rA:20BrBrClO1O1NN2C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s5s6;s6;s1s8;s3s8;s9;s10;s2s11s12;s4s6;s14;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000264911 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H5Br2ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.3587999999999 0 1 AuxInfo=1/0/N:15,11,12,14,13,9,10,8,2,1,3,7,6,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,14.1,15.1/rA:20BrBrClO1O1NN2C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s5s6;s6;s1s8;s3s8;s9;s10;s2s11s12;s4s6;s14;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12175.inp" -scrdir="/scratch/" chk=000264911-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 000264911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000197 0.000053 0.038444 0.013212 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.542407e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1014.0023855090 170 382 170 57 57 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.3587999999999 AuxInfo=1/0/N:15,11,12,14,13,9,10,8,2,1,3,7,6,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,14.1,15.1/rA:20BrBrClO1O1NN2C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s5s6;s6;s1s8;s3s8;s9;s10;s2s11s12;s4s6;s14;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.785023 0.000000 5.702565 5.663090 0.000000 4.558887 8.389982 4.477846 0.000000 3.904747 6.542850 3.835020 3.986774 0.000000 3.168566 6.211803 3.058715 2.356024 2.288193 0.000000 3.753065 7.031605 3.668159 2.739288 1.254479 1.478877 0.000000 2.922455 4.782742 2.791461 3.676560 2.705246 1.430669 2.526357 0.000000 1.947964 4.224061 4.098880 4.570300 3.353484 2.489734 3.395757 1.421017 0.000000 4.233880 4.217313 1.811288 4.553058 3.354877 2.480924 3.386875 1.419520 2.424569 0.000000 2.899114 2.910073 4.627063 5.916035 4.368695 3.785246 4.646833 2.474281 1.409018 2.815823 0.000000 4.775006 2.909412 2.771042 5.902362 4.371688 3.781138 4.641356 2.478000 2.827129 1.405965 2.466307 0.000000 4.217172 1.950490 4.078964 6.455711 4.775203 4.261499 5.133535 2.832253 2.422490 2.413861 1.410849 1.410445 0.000000 3.788378 7.179403 3.659312 1.246610 3.579760 1.454551 2.473465 2.553627 3.475575 3.447238 4.764354 4.744040 5.259479 0.000000 4.100928 6.825343 3.905361 2.449798 4.786494 2.498954 3.838931 2.898804 3.610045 3.552508 4.650440 4.606195 5.049549 1.519003 0.000000 2.996989 3.019978 5.718976 6.694076 5.135317 4.665371 5.456758 3.461591 2.177948 3.907739 1.091921 3.455557 2.183786 5.583130 5.422884 0.000000 5.867162 3.026969 2.897729 6.667420 5.136065 4.655186 5.443931 3.463485 3.919270 2.175575 3.458753 1.092161 2.188157 5.547714 5.351731 4.362549 0.000000 4.899149 7.832172 4.743449 2.565602 5.668734 3.416514 4.605620 3.985383 4.653226 4.608366 5.690668 5.653748 6.106595 2.134383 1.099637 6.403260 6.340967 0.000000 4.713236 6.362428 3.190963 3.161058 4.978442 2.798440 4.170314 2.868133 3.762316 3.053174 4.586109 4.016173 4.669969 2.174573 1.104766 5.464621 4.599620 1.796698 0.000000 3.403707 6.312812 4.462271 3.178901 4.985624 2.785079 4.183572 2.826255 3.085171 3.652935 4.027525 4.486236 4.619924 2.178898 1.104457 4.650397 5.338680 1.797335 1.786712 0.000000 C8H5Br2ClN2O2 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 0 351.3587999999999 AuxInfo=1/0/N:15,11,12,14,13,9,10,8,2,1,3,7,6,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,14.1,15.1/rA:20BrBrClO1O1NN2C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s5s6;s6;s1s8;s3s8;s9;s10;s2s11s12;s4s6;s14;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.4211922 0.2030617 0.1570921 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= 5253 NPrTT= 25950 LenC2= 4944 LenP2D= 16751. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 170 RedAO= T EigKep= 5.46D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -1053.40350483013 -1053.39205382208 0.011451008051 -1053.27003725530 0.122016566778 -1051.39642355875 1.873613696552 -1053.62624181454 -2.229818255788 -1053.26664004203 0.359601772511 -1053.65285833984 -0.386218297813 -1053.63214684176 0.020711498084 -1053.73378609145 -0.101639249691 -1053.73497019943 -0.001184107985 -1053.73540123705 -0.000431037618 -1053.73544888232 -0.000047645273 -1053.73546383946 -0.000014957138 -1053.73546687414 -0.000003034676 -1053.73546763413 -0.000000759992 -1053.73546765790 -0.000000023770 -1053.73546766588 -0.000000007979 -1053.73546766623 -0.000000000350 -1053.73546766624 -0.000000000013 -1053.73546766626 -0.000000000013 -1053.73546767 20 1.032127203439e+03 -4.496073362777e+03 1.396208306163e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248002. IVT= 107602 IEndB= 107602 NGot= 939524096 MDV= 833776115 LenX= 833776115 LenY= 833746774 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523722 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108146762. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.02D-14 1.59D-09 XBig12= 4.48D+02 1.02D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.02D-14 1.59D-09 XBig12= 1.75D+02 3.50D+00. 60 vectors produced by pass 2 Test12= 1.02D-14 1.59D-09 XBig12= 1.37D+00 1.73D-01. 60 vectors produced by pass 3 Test12= 1.02D-14 1.59D-09 XBig12= 2.03D-03 6.25D-03. 58 vectors produced by pass 4 Test12= 1.02D-14 1.59D-09 XBig12= 6.59D-07 1.05D-04. 17 vectors produced by pass 5 Test12= 1.02D-14 1.59D-09 XBig12= 7.76D-11 1.51D-06. 3 vectors produced by pass 6 Test12= 1.02D-14 1.59D-09 XBig12= 1.94D-14 2.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 318 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.208 0.234 151.293 0.342 0.320 96.800 400.049 1.354 290.727 -2.904 0.666 194.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1103.100S Mon Mar 5 20:08:02 2018 -100.74414 -18.83601 -18.77813 -14.15625 -14.09497 -10.04471 -10.01867 -10.01338 -10.01078 -10.00766 -9.96773 -9.96735 -9.92561 -9.22294 -7.04906 -7.03496 -7.03424 -1.09733 -0.99213 -0.90966 -0.85501 -0.82355 -0.80307 -0.76701 -0.72128 -0.71432 -0.71250 -0.63889 -0.60282 -0.59757 -0.55282 -0.49804 -0.49361 -0.46868 -0.45766 -0.44346 -0.43871 -0.42906 -0.41553 -0.40552 -0.39344 -0.38449 -0.38214 -0.37700 -0.36422 -0.34991 -0.34388 -0.33230 -0.30784 -0.29151 -0.28838 -0.28499 -0.27280 -0.26225 -0.25891 -0.24925 -0.21824 -0.14705 -0.10430 -0.10232 -0.09508 -0.06207 -0.05730 -0.03828 0.01371 0.02126 0.03063 0.03973 0.04445 0.04458 0.05000 0.06287 0.09862 0.10438 0.11547 0.13279 0.13814 0.14505 0.14810 0.15482 0.16790 0.17850 0.20867 0.21974 0.22885 0.23853 0.25218 0.25679 0.27149 0.29032 0.30806 0.31170 0.32676 0.32812 0.33282 0.33466 0.35138 0.35750 0.36172 0.36649 0.37412 0.38609 0.39609 0.39974 0.41667 0.41961 0.42726 0.43875 0.45020 0.45675 0.47095 0.48583 0.50527 0.50695 0.51227 0.52795 0.54521 0.57106 0.57290 0.60094 0.61043 0.62404 0.65179 0.68028 0.69633 0.72412 0.73592 0.75117 0.76436 0.77344 0.79014 0.83034 0.83671 0.88441 0.89911 0.91333 0.93240 0.96110 0.97991 1.01164 1.04863 1.08810 1.09780 1.12823 1.16688 1.22429 1.26158 1.34087 1.45537 1.58468 1.62610 5.84870 5.87218 5.88646 7.06154 8.16974 8.82218 22.21977 22.38097 22.47505 22.52512 22.58347 22.61652 22.62628 22.73204 31.27942 31.49454 41.43425 41.50383 217.70387 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 Br Br Cl O O N N C C C C C C C C H H H H H 0.081256 0.071825 0.014825 -0.171805 -0.173417 -0.276639 0.143393 0.615577 -0.316001 -0.227285 -0.163098 -0.180114 -0.225141 0.214417 -0.763616 0.282584 0.286481 0.269866 0.257324 0.259567 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 Br Br Cl O O N N C C C C C C C C 0.081256 0.071825 0.014825 -0.171805 -0.173417 -0.276639 0.143393 0.615577 -0.316001 -0.227285 0.119486 0.106367 -0.225141 0.214417 0.023140 0.00000 -1.70912540e+00 -1.78273645e-01 -1.25919542e+00 2.14207653e+02 2.34350341e-01 1.51293463e+02 3.42427311e-01 3.20413514e-01 9.67995998e+01 -3.9816 -0.0023 -0.0023 -0.0022 4.6799 9.1169 25.6498 36.8925 55.8494 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 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