Gaussian 09 GINC-KIMIK2031 CBGUSER 000074870 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 175.98959999999994 0 1 AuxInfo=1/0/N:9,8,6,4,7,3,2,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16BrC3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s8;s3;s4;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3096.inp" -scrdir="/scratch/" chk=000074870.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 000074870 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 5 6 6 7 8 8 9 9 5 3 4 8 5 10 6 11 7 7 12 13 9 14 15 16 1.89 1.3949 1.395 1.4546 1.3949 1.0883 1.3948 1.0869 1.3948 1.395 1.0861 1.0869 1.3488 1.0879 1.0852 1.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 6 1 1 3 4 4 7 5 5 6 2 2 9 8 8 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 8 8 5 10 10 6 11 11 3 7 7 7 12 12 6 13 13 9 14 14 15 16 16 119.9933 120.0291 119.9776 120.0044 120.063 119.9326 120.0042 121.8779 118.112 120.0563 119.9457 119.9979 119.9952 120.0178 119.9867 120.005 120.9331 119.0619 126.3467 115.9931 117.6393 119.8315 122.7391 117.4243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 8 3 3 8 8 3 3 4 4 2 2 10 10 2 2 11 11 1 1 3 3 4 4 12 12 2 2 14 14 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 5 10 5 10 6 11 6 11 9 14 9 14 1 7 1 7 7 12 7 12 6 13 6 13 5 13 5 13 15 16 15 16 -0.009 179.9261 -179.9987 -0.0637 0.0134 179.1187 -179.9968 -0.8916 148.9113 -29.3756 -31.0784 150.6347 -179.9072 -0.0047 0.1576 -179.9399 -0.0042 179.7898 -179.1428 0.6512 179.9166 -0.0246 0.014 -179.9272 -0.0095 179.9327 -179.8036 0.1387 -179.2007 -0.041 -0.9388 178.2208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 2278 NPrTT= 11370 LenC2= 2240 LenP2D= 8342. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 105 RedAO= T EigKep= 8.66D-04 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.01909 0.02065 0.02149 0.02156 0.02156 0.02157 0.02157 0.02157 0.02174 0.02198 0.02765 0.03045 0.14219 0.16000 0.16000 0.16009 0.16022 0.16044 0.16323 0.16994 0.21921 0.22243 0.23219 0.24642 0.25032 0.29410 0.35040 0.35105 0.35149 0.35254 0.35319 0.35421 0.36306 0.38518 0.42281 0.42447 0.44998 0.46768 0.47005 0.50226 0.55973 RFO step: Lambda=-7.84877158D-07. 1 2 3 0.00164100 0.00000220 0.00000000 0.00000213 0.00000140 0.00000140 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.71983 2.69185 2.69001 2.79544 2.65840 2.06938 2.66091 2.06916 2.66170 2.67800 2.06990 2.06606 2.57212 2.07844 2.06861 2.07144 2.06718 2.06306 2.15295 2.09333 2.09035 2.09951 2.10581 2.09289 2.08448 2.07660 2.07853 2.12806 2.11111 2.09507 2.07701 2.06088 2.11130 2.11100 2.21840 2.00715 2.05763 2.11021 2.14326 2.02972 -0.00133 3.14015 3.14157 -0.00014 0.00111 -3.13942 3.14132 0.00079 -3.13685 0.00369 0.00612 -3.13653 3.14135 0.00083 -0.00012 -3.14064 -0.00037 -3.14108 3.14016 -0.00054 -3.14060 -0.00005 -0.00007 3.14047 -0.00016 -3.14070 3.14055 0.00001 3.14131 0.00142 0.00080 -3.13909 -0.00015 -0.00018 0.00027 0.00027 0.00003 0.00006 -0.00008 -0.00006 0.00001 -0.00007 0.00002 0.00004 0.00020 -0.00004 -0.00002 -0.00004 -0.00004 -0.00022 0.00026 0.00006 -0.00003 -0.00002 -0.00003 0.00003 -0.00001 0.00002 0.00001 -0.00004 0.00001 0.00001 -0.00003 0.00003 -0.00005 0.00002 0.00016 -0.00010 -0.00005 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00006 0.00001 0.00001 0.00005 0.00009 0.00003 0.00004 0.00007 0.00001 0.00002 0.00003 0.00001 0.00004 0.00000 0.00005 0.00002 0.00005 -0.00003 -0.00011 0.00014 0.00005 -0.00002 -0.00003 -0.00001 0.00007 -0.00007 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00021 -0.00009 -0.00013 -0.00010 0.00015 -0.00007 0.00003 0.00015 -0.00021 -0.00009 -0.00017 -0.00036 0.00008 -0.00011 -0.00355 -0.00246 -0.00380 -0.00271 0.00015 0.00013 0.00002 0.00000 0.00017 -0.00007 0.00036 0.00012 -0.00015 -0.00001 -0.00013 0.00001 -0.00002 -0.00016 0.00022 0.00007 0.00148 -0.00029 0.00037 -0.00140 -0.00097 -0.00043 0.00045 0.00058 0.00006 0.00013 -0.00014 -0.00015 0.00007 -0.00023 0.00004 0.00010 0.00032 -0.00013 -0.00006 -0.00016 0.00004 -0.00036 0.00033 0.00017 -0.00012 -0.00005 -0.00015 -0.00001 0.00016 0.00018 0.00012 -0.00029 -0.00001 0.00009 -0.00008 0.00025 -0.00029 0.00004 -0.00008 -0.00005 0.00013 0.00016 -0.00036 0.00020 0.00091 0.00022 0.00033 -0.00036 -0.00054 -0.00093 0.00007 -0.00032 0.00120 0.00087 0.00059 0.00026 -0.00082 -0.00080 -0.00013 -0.00011 0.00004 -0.00048 0.00043 -0.00009 0.00030 0.00083 0.00029 0.00081 0.00010 -0.00043 0.00061 0.00009 -0.00128 -0.00069 -0.00093 -0.00034 -0.00096 -0.00042 0.00050 0.00067 0.00009 0.00017 -0.00007 -0.00014 0.00009 -0.00020 0.00005 0.00014 0.00032 -0.00008 -0.00004 -0.00011 0.00000 -0.00047 0.00047 0.00022 -0.00013 -0.00008 -0.00016 0.00006 0.00010 0.00017 0.00013 -0.00031 0.00001 0.00010 -0.00010 0.00024 -0.00028 0.00004 0.00013 -0.00014 0.00001 0.00007 -0.00020 0.00014 0.00094 0.00037 0.00012 -0.00045 -0.00071 -0.00130 0.00015 -0.00044 -0.00234 -0.00159 -0.00320 -0.00245 -0.00067 -0.00068 -0.00010 -0.00011 0.00020 -0.00055 0.00079 0.00004 0.00015 0.00082 0.00016 0.00083 0.00008 -0.00059 0.00083 0.00016 0.00021 -0.00098 -0.00056 -0.00174 3.71886 2.69144 2.69051 2.79611 2.65850 2.06956 2.66085 2.06902 2.66179 2.67780 2.06995 2.06620 2.57244 2.07836 2.06858 2.07133 2.06718 2.06258 2.15342 2.09355 2.09022 2.09942 2.10565 2.09296 2.08458 2.07677 2.07866 2.12775 2.11111 2.09516 2.07691 2.06112 2.11102 2.11104 2.21853 2.00701 2.05764 2.11027 2.14305 2.02986 -0.00039 3.14052 -3.14150 -0.00059 0.00040 -3.14072 3.14148 0.00036 -3.13919 0.00210 0.00292 -3.13898 3.14068 0.00015 -0.00022 -3.14075 -0.00017 3.14156 3.14095 -0.00051 -3.14044 0.00077 0.00009 3.14130 -0.00008 -3.14129 3.14138 0.00017 3.14151 0.00044 0.00024 -3.14084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000272 0.000080 0.008859 0.001641 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.957539e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 2 3 3 4 4 5 6 6 7 8 8 9 9 5 3 4 8 5 10 6 11 7 7 12 13 9 14 15 16 1.9684 1.4245 1.4235 1.4793 1.4068 1.0951 1.4081 1.095 1.4085 1.4171 1.0953 1.0933 1.3611 1.0999 1.0947 1.0962 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 3 3 4 2 2 5 2 2 6 1 1 3 4 4 7 5 5 6 2 2 9 8 8 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 8 8 5 10 10 6 11 11 3 7 7 7 12 12 6 13 13 9 14 14 15 16 16 118.4405 118.2044 123.355 119.9389 119.7682 120.2928 120.6542 119.914 119.4318 118.9802 119.0908 121.9289 120.9575 120.0384 119.004 118.0798 120.9687 120.9514 127.1048 115.0015 117.8938 120.906 122.7996 116.2943 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 4 4 8 8 3 3 8 8 3 3 4 4 2 2 10 10 2 2 11 11 1 1 3 3 4 4 12 12 2 2 14 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 5 10 5 10 6 11 6 11 9 14 9 14 1 7 1 7 7 12 7 12 6 13 6 13 5 13 5 13 15 16 15 -0.076 179.9171 -180.0011 -0.0079 0.0636 -179.8754 179.9846 0.0455 -179.7281 0.2114 0.3508 -179.7097 179.9863 0.0475 -0.0068 -179.9457 -0.0215 180.0295 179.9179 -0.0311 -179.9428 -0.0031 -0.0041 179.9356 -0.0091 -179.9488 179.9404 0.0007 179.9837 0.0811 0.0458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 175.98959999999994 AuxInfo=1/0/N:9,8,6,4,7,3,2,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16BrC3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s8;s3;s4;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 4.162125 0.000000 2.856373 1.394881 0.000000 4.679819 1.395003 2.416029 0.000000 1.890042 2.416066 1.394891 2.789779 0.000000 4.161094 2.416088 2.789790 1.394796 2.416075 0.000000 2.854748 2.789775 2.415910 2.415959 1.394791 1.394982 0.000000 5.318277 1.454616 2.468279 2.467744 3.747285 3.746865 4.244391 0.000000 6.525450 2.502140 3.687852 3.016672 4.876366 4.390713 5.159230 1.348782 0.000000 2.966597 2.156664 1.088348 3.402822 2.155285 3.878137 3.401792 2.686855 3.951412 0.000000 5.766157 2.174601 3.413262 1.086908 3.876197 2.134363 3.387838 2.716867 2.793772 4.317902 0.000000 5.008652 3.400419 3.875860 2.154224 3.400162 1.086074 2.154061 4.619931 5.069964 4.964208 2.450365 0.000000 2.981627 3.876614 3.407142 3.394568 2.164603 2.144874 1.086943 5.331216 6.223312 4.307906 4.271171 2.465806 0.000000 5.376521 2.164874 2.696408 3.374154 4.068366 4.545908 4.821618 1.087947 2.089093 2.504605 3.715832 5.485232 5.892479 0.000000 7.366784 3.468595 4.539264 4.079813 5.813045 5.461739 6.197082 2.110246 1.085209 4.608325 3.802365 6.134989 7.270704 2.393478 0.000000 6.840347 2.809210 4.096912 2.845441 5.087506 4.146565 5.107580 2.139158 1.084082 4.566469 2.356154 4.644630 6.109651 3.077297 1.853809 0.000000 2.8643358 0.5522496 0.4659552 -9.91251 -9.91060 -9.90084 -0.81649 -0.76902 -0.72722 -0.68476 -0.66488 -0.57723 -0.56096 -0.50858 -0.47436 -0.44186 -0.41992 -0.40228 -0.38869 -0.38201 -0.35656 -0.34226 -0.32128 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0.00963 0.09342 -0.59431 0.25321 -2.97522 -0.60193 0.60109 2.66180 -0.35675 -0.04019 -0.09206 -0.01406 -0.03156 -0.06667 -0.00151 -0.00173 0.09171 -0.03712 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21228 0.79346 1.06984 1.25105 1.35714 0.26873 0.42392 0.54635 0.01435 0.02155 0.01968 1.17433 0.81393 0.76497 0.36687 0.92526 0.93116 0.77376 -0.15251 -0.26602 0.20123 1.17433 0.81396 0.75227 0.53229 0.90915 0.95176 0.78122 -0.00971 0.21928 0.22007 1.17434 0.81401 0.75307 0.53905 0.94263 0.92714 0.76601 0.17609 0.07631 0.23676 1.17443 0.81399 0.74702 0.65731 0.83923 0.90994 0.82414 -0.03047 0.01305 0.27649 1.17438 0.81411 0.75810 0.50095 0.92091 0.94852 0.75495 -0.05418 0.16438 0.23976 1.17436 0.81408 0.75594 0.50209 0.95096 0.90753 0.77496 0.13065 -0.03812 0.21857 1.17440 0.81405 0.76240 0.46335 0.91770 0.90262 0.79863 0.00670 0.15550 0.20581 1.17442 0.81423 0.75645 0.58274 0.93235 0.89690 0.79433 0.14904 0.22609 0.24622 0.51572 0.22640 0.51912 0.22961 0.51929 0.24181 0.51646 0.23163 0.52045 0.25699 0.51687 0.26156 0.51814 0.25259 1.5503 0.9743 0.0783 1.8328 -60.5387 -55.6970 -66.3594 -2.7506 -0.1636 -1.6452 0.3263 5.1681 -5.4944 -2.7506 -0.1636 -1.6452 92.6330 43.3485 3.3715 26.9128 15.3790 -2.2440 25.6466 11.3952 2.9053 -3.2747 -1757.6895 -521.7186 -92.1518 -119.7862 -14.8233 -113.5878 -5.2051 -4.4965 -1.2867 -371.5154 -341.4313 -117.6869 -9.7603 4.1950 -34.2064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.98959999999994 AuxInfo=1/0/N:9,8,6,4,7,3,2,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16BrC3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s8;s3;s4;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 4.263052 0.000000 2.921835 1.424468 0.000000 4.773108 1.423493 2.446800 0.000000 1.968448 2.451181 1.406766 2.804676 0.000000 4.245039 2.460282 2.820117 1.408095 2.423073 0.000000 2.924847 2.862866 2.461451 2.458447 1.408513 1.417138 0.000000 5.401847 1.479282 2.491823 2.555424 3.787936 3.836425 4.341208 0.000000 6.706258 2.543664 3.784458 3.084818 4.986284 4.489765 5.300729 1.361108 0.000000 3.014571 2.185691 1.095071 3.442641 2.175384 3.915160 3.449005 2.690567 4.051414 0.000000 5.867995 2.186288 3.443655 1.094952 3.899549 2.167231 3.443895 2.797603 2.807236 4.355167 0.000000 5.095854 3.451832 3.915454 2.174085 3.414901 1.095343 2.171023 4.725770 5.171589 5.010485 2.494454 0.000000 3.030945 3.956174 3.451743 3.451375 2.182673 2.190282 1.093313 5.434378 6.378809 4.350223 4.347956 2.510623 0.000000 5.334745 2.184780 2.630102 3.494742 4.034736 4.645058 4.882593 1.099865 2.112592 2.357254 3.873153 5.619502 5.953060 0.000000 7.529217 3.524030 4.630251 4.177230 5.918660 5.580036 6.343635 2.140439 1.094664 4.695486 3.869487 6.263487 7.429537 2.438137 0.000000 7.120934 2.859010 4.254788 2.860478 5.260478 4.230998 5.282580 2.161157 1.096157 4.748041 2.214598 4.705916 6.307165 3.111823 1.860898 0.000000 2.7838109 0.5292732 0.4447208 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= 105 105 105 105 105 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2278 NPrTT= 11370 LenC2= 2234 LenP2D= 8307. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 105 RedAO= T EigKep= 9.07D-04 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 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= 105 105 105 105 105 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -321.816884663305 -321.867647235974 -0.050762572669 -321.963504990737 -0.095857754763 -321.962272450582 0.001232540154 -321.966963658728 -0.004691208145 -321.967492573131 -0.000528914404 -321.967498940933 -0.000006367802 -321.967501572971 -0.000002632038 -321.967501674406 -0.000000101435 -321.967501700456 -0.000000026050 -321.967501702434 -0.000000001978 -321.967501702982 -0.000000000548 -321.967501702988 -0.000000000006 -321.967501702987 0.000000000001 -321.967501703 14 3.119054742574e+02 -1.474080121616e+03 4.740990212263e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=16478936. IVT= 52917 IEndB= 52917 NGot= 939524096 MDV= 923983785 LenX= 923983785 LenY= 923972319 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= 5565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.09948324e-01 3.83333706e-01 3.08032036e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.022448658 -0.014515732 -0.000997184 0.013676311 0.000317232 0.000286116 -0.008854199 -0.014210136 0.002837311 -0.000004142 0.019256046 -0.001754997 0.012514079 0.006820440 0.000132481 0.003593039 0.006034707 -0.000812989 -0.016290311 0.009394007 -0.001419309 0.004451725 -0.010538422 0.001072175 0.005857559 -0.000189948 0.001211775 0.000972867 -0.004774050 0.000215287 0.006688436 -0.000617624 0.001355042 -0.001520937 0.005958319 0.000054260 -0.005787741 0.000690860 -0.000092318 -0.000513875 -0.008300323 0.002465566 0.006860658 -0.001934271 0.000007661 0.000805189 0.006608896 -0.004560879 0.022448658 0.007465806 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -321.974827259974 -321.974992137476 -0.000164877501 -321.974989625786 0.000002511689 -321.974993128464 -0.000003502678 -321.974993145090 -0.000000016626 -321.974993170839 -0.000000025749 -321.974993171579 -0.000000000739 -321.974993171818 -0.000000000240 -321.974993171828 -0.000000000010 -321.974993171831 -0.000000000003 -321.974993172 10 3.113957647383e+02 -1.461697340539e+03 4.681823443814e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=16477812. IVT= 52917 IEndB= 52917 NGot= 939524096 MDV= 923983785 LenX= 923983785 LenY= 923972319 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= 5565 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 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 -9.967962 -9.934642 -9.925672 -9.924661 -9.924424 -9.920685 -9.919434 -9.907252 -0.806215 -0.756267 -0.723517 -0.682691 -0.665149 -0.577335 -0.560059 -0.506292 -0.473432 -0.440734 -0.419581 -0.401107 -0.384047 -0.377834 -0.355577 -0.344350 -0.319661 -0.312895 -0.295427 -0.267406 -0.256119 -0.228053 -0.212691 -0.081185 -0.053072 -0.049258 -0.000116 0.042759 0.051709 0.057773 0.090804 0.097015 0.103572 0.108765 0.136688 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-0.08147 0.00405 -0.02032 -0.04432 -0.01411 0.00217 0.09066 -0.04894 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21423 0.78440 1.06334 1.24210 1.35458 0.28834 0.43729 0.55782 0.01410 0.02199 0.02136 1.17441 0.81397 0.76265 0.41194 0.90858 0.91637 0.76512 -0.12880 -0.30471 0.20520 1.17437 0.81399 0.75332 0.54901 0.90056 0.94450 0.77299 -0.00671 0.20062 0.23210 1.17437 0.81404 0.75107 0.56014 0.93552 0.91628 0.76329 0.15012 0.07807 0.23831 1.17454 0.81398 0.74884 0.66974 0.81370 0.89111 0.81623 -0.00409 0.00744 0.26707 1.17442 0.81413 0.75750 0.51770 0.90962 0.94086 0.75294 -0.05549 0.15854 0.24388 1.17440 0.81411 0.75632 0.52458 0.94493 0.89720 0.76989 0.12386 -0.01971 0.22319 1.17445 0.81408 0.76234 0.47346 0.91695 0.92943 0.75016 -0.01152 0.13294 0.24888 1.17443 0.81424 0.75290 0.60498 0.93644 0.93544 0.73791 0.14077 0.19520 0.27190 0.51200 0.23790 0.51603 0.25475 0.51477 0.25177 0.51209 0.23420 0.51603 0.26588 0.51231 0.26836 0.51435 0.27253 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br C C C C C C C C H H H H H H H 0.000450 0.475276 -0.334741 -0.381206 -0.198576 -0.214098 -0.208769 -0.191169 -0.564207 0.250100 0.229228 0.233463 0.253708 0.218088 0.219336 0.213118 0.00000 7.12706819e-01 4.42838147e-01 -5.66969095e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8115 1.1256 -0.1441 2.1376 -60.6555 -55.0865 -67.7997 -3.1168 0.0214 -0.8092 0.5251 6.0940 -6.6191 -3.1168 0.0214 -0.8092 101.7250 43.1247 -7.2632 30.0022 18.7179 -3.7081 24.5193 12.2100 -2.9955 -0.6199 -1833.8479 -538.9773 -89.6361 -123.6600 34.4887 -123.4940 17.1206 41.8009 24.6823 -384.2503 -366.5158 -122.9288 3.3894 12.6903 -35.3305 0 -321.9749932 7.311E-9 1.096E-4 0.3904138,4.5307604,-4.9211742,-2.3172479,0.0159471,-0.6016263 C01 [X(C8H7Br1)] 0.7127068 0.4428381 -0.0566969 @ 0.000124535 0.000088689 -0.000026347 -0.000266756 -0.000135377 -0.000064547 0.000210953 0.000165737 0.000045028 -0.000113464 0.000328329 -0.000023916 -0.000224566 -0.000130455 0.000014326 0.000036501 -0.000112371 -0.000038542 0.000157453 0.000065655 -0.000031469 0.000001449 -0.000245073 0.000081085 0.000233882 0.000032217 0.000068275 0.000006471 -0.000058694 0.000006373 -0.000058202 -0.000016281 0.000038980 -0.000015613 0.000024083 0.000017842 -0.000050616 -0.000002423 0.000024155 -0.000024972 0.000035248 -0.000053505 -0.000015998 0.000012764 -0.000009903 -0.000001058 -0.000052048 -0.000047835 175.98959999999994 AuxInfo=1/0/N:9,8,6,4,7,3,2,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16BrC3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s8;s3;s4;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000074870 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H7Br)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 175.98959999999994 0 1 AuxInfo=1/0/N:9,8,6,4,7,3,2,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16BrC3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s8;s3;s4;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-648.inp" -scrdir="/scratch/" chk=000074870-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 000074870 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000377 0.000132 0.015937 0.003663 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.485519e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 360.1442158765 105 239 105 31 31 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.98959999999994 AuxInfo=1/0/N:9,8,6,4,7,3,2,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16BrC3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s8;s3;s4;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 4.263053 0.000000 2.921835 1.424468 0.000000 4.773109 1.423493 2.446800 0.000000 1.968448 2.451181 1.406766 2.804676 0.000000 4.245040 2.460281 2.820118 1.408095 2.423073 0.000000 2.924847 2.862866 2.461452 2.458447 1.408513 1.417139 0.000000 5.401848 1.479283 2.491823 2.555424 3.787937 3.836425 4.341209 0.000000 6.706258 2.543665 3.784457 3.084819 4.986285 4.489765 5.300729 1.361107 0.000000 3.014571 2.185690 1.095071 3.442641 2.175384 3.915159 3.449005 2.690567 4.051413 0.000000 5.867996 2.186288 3.443656 1.094952 3.899549 2.167231 3.443895 2.797603 2.807237 4.355167 0.000000 5.095854 3.451832 3.915454 2.174085 3.414901 1.095343 2.171023 4.725771 5.171589 5.010485 2.494454 0.000000 3.030946 3.956174 3.451744 3.451375 2.182673 2.190282 1.093312 5.434378 6.378809 4.350223 4.347955 2.510623 0.000000 5.334745 2.184780 2.630101 3.494743 4.034736 4.645058 4.882592 1.099865 2.112592 2.357253 3.873153 5.619502 5.953060 0.000000 7.529218 3.524031 4.630251 4.177231 5.918661 5.580036 6.343635 2.140439 1.094664 4.695486 3.869488 6.263488 7.429537 2.438137 0.000000 7.120935 2.859011 4.254788 2.860478 5.260479 4.230998 5.282581 2.161158 1.096158 4.748041 2.214598 4.705916 6.307165 3.111823 1.860898 0.000000 C8H7Br C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.98959999999994 AuxInfo=1/0/N:9,8,6,4,7,3,2,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16BrC3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s8;s3;s4;s6;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;;; 2.7838103 0.5292731 0.4447207 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= 2278 NPrTT= 11370 LenC2= 2234 LenP2D= 8307. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 105 RedAO= T EigKep= 9.07D-04 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 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= 105 105 105 105 105 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -321.840934367042 -321.884621708217 -0.043687341175 -321.971186545078 -0.086564836861 -321.969994945204 0.001191599874 -321.974297084375 -0.004302139171 -321.974971432710 -0.000674348335 -321.974981310784 -0.000009878074 -321.974984556164 -0.000003245380 -321.974984746339 -0.000000190174 -321.974984763693 -0.000000017354 -321.974984766607 -0.000000002914 -321.974984767389 -0.000000000782 -321.974984767401 -0.000000000012 -321.974984767403 -0.000000000002 -321.974984767 14 3.113957168114e+02 -1.461697084480e+03 4.681821670243e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=16477984. IVT= 53089 IEndB= 53089 NGot= 939524096 MDV= 923983613 LenX= 923983613 LenY= 923972147 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= 5565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523827 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=16470430. 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= 5565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.50D-15 1.96D-09 XBig12= 4.29D+02 1.14D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.50D-15 1.96D-09 XBig12= 7.34D+01 2.03D+00. 48 vectors produced by pass 2 Test12= 4.50D-15 1.96D-09 XBig12= 7.98D-01 1.86D-01. 48 vectors produced by pass 3 Test12= 4.50D-15 1.96D-09 XBig12= 4.11D-04 2.63D-03. 34 vectors produced by pass 4 Test12= 4.50D-15 1.96D-09 XBig12= 8.16D-08 4.33D-05. 6 vectors produced by pass 5 Test12= 4.50D-15 1.96D-09 XBig12= 1.59D-11 4.13D-07. 1 vectors produced by pass 6 Test12= 4.50D-15 1.96D-09 XBig12= 2.25D-15 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 233 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.587 -4.584 101.045 0.041 0.031 37.163 332.478 -7.520 198.964 0.114 0.071 51.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT365.500S Tue Jun 6 12:09:17 2017 -9.96796 -9.93465 -9.92567 -9.92466 -9.92442 -9.92070 -9.91943 -9.90726 -0.80621 -0.75627 -0.72352 -0.68269 -0.66515 -0.57734 -0.56006 -0.50629 -0.47343 -0.44074 -0.41958 -0.40111 -0.38405 -0.37784 -0.35558 -0.34435 -0.31966 -0.31290 -0.29543 -0.26741 -0.25612 -0.22806 -0.21269 -0.08119 -0.05308 -0.04926 -0.00012 0.04274 0.05167 0.05773 0.09080 0.09701 0.10356 0.10876 0.13669 0.14241 0.16270 0.18012 0.19972 0.20493 0.21053 0.23965 0.26226 0.27686 0.27782 0.29095 0.29574 0.32122 0.33667 0.34799 0.35510 0.36521 0.37595 0.37790 0.38335 0.38736 0.40123 0.40646 0.41915 0.42976 0.44239 0.46734 0.48387 0.48809 0.49386 0.52525 0.54439 0.58851 0.60836 0.62961 0.66707 0.70237 0.74524 0.80230 0.87367 0.92063 0.93650 0.94392 0.95321 1.03562 1.04303 1.09782 1.14149 1.17569 1.26955 1.28926 1.35393 1.43462 7.46290 22.26067 22.46707 22.52443 22.56379 22.62673 22.68358 22.69658 22.76127 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br C C C C C C C C H H H H H H H 0.000436 0.475152 -0.334820 -0.381065 -0.198519 -0.214096 -0.208782 -0.191193 -0.564179 0.250110 0.229218 0.233477 0.253710 0.218099 0.219347 0.213106 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br C C C C C C C C 0.000436 0.475152 -0.084710 -0.151848 -0.198519 0.019381 0.044928 0.026906 -0.131726 0.00000 7.95760281e-01 2.72100706e-01 -9.01012610e-04 1.72586953e+02 -4.58355643e+00 1.01045080e+02 4.05793163e-02 3.08286728e-02 3.71631456e+01 -10.6538 -4.1937 -0.0004 -0.0004 0.0003 6.3380 72.0869 153.7224 160.9866 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 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 72.0076 153.7218 160.9863 209.2265 266.2259 292.6926 427.1336 448.4706 485.9945 560.6423 653.2131 654.1160 719.6992 798.4189 804.6098 897.3965 908.9130 939.4853 980.6842 982.3849 1010.6944 1027.1987 1067.5318 1104.0898 1182.9125 1213.2979 1289.0265 1317.7060 1371.5703 1403.2899 1440.2629 1468.4580 1561.1936 1602.1324 1646.6444 3093.3629 3106.1024 3137.2094 3150.0011 3157.7863 3177.2321 3206.4811 2.6696 5.4510 4.3102 2.3031 4.5030 6.4777 2.7338 4.9688 2.7685 3.1252 6.6865 2.4589 1.5192 1.5298 4.7570 1.4723 1.4918 1.3377 5.7998 1.3546 1.1628 1.5969 2.2135 1.5368 1.0941 2.1300 1.4384 1.2647 4.9721 2.6825 1.3152 2.4008 5.8566 6.4293 4.3602 1.0763 1.0761 1.0865 1.0924 1.0939 1.0975 1.1140 0.0082 0.0759 0.0658 0.0594 0.1880 0.3270 0.2939 0.5888 0.3853 0.5788 1.6810 0.6199 0.4636 0.5746 1.8145 0.6986 0.7261 0.6957 3.2864 0.7703 0.6998 0.9927 1.4862 1.1038 0.9020 1.8474 1.4082 1.2938 5.5109 3.1123 1.6074 3.0502 8.4103 9.7233 6.9656 6.0679 6.1172 6.3006 6.3863 6.4268 6.5279 6.7485 0.0046 0.2211 0.9411 2.5331 0.4534 3.6436 7.4049 0.3306 0.0723 4.0748 21.9399 17.4069 17.1685 40.7301 40.6920 17.2540 0.6586 84.0400 9.8931 0.3676 22.9633 9.2530 24.5028 1.4299 0.1274 23.8896 2.7677 0.3698 7.8931 12.6701 0.5556 37.3200 74.7501 18.3762 8.4913 17.5395 5.0344 5.2676 5.5038 10.8521 7.2597 20.7469 35 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 -0.13 0.00 0.00 -0.14 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.15 0.00 0.00 0.28 0.00 0.00 -0.19 0.00 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 0.10 0.00 0.00 -0.50 0.00 0.00 0.23 0.00 0.00 0.70 -0.08 0.09 0.00 0.05 -0.12 0.00 0.05 -0.18 0.00 0.00 -0.12 0.00 0.03 -0.18 0.00 0.00 -0.14 0.00 0.02 -0.18 0.00 0.19 0.03 0.00 0.15 0.29 0.00 0.08 -0.19 0.00 -0.01 -0.09 -0.01 -0.03 -0.13 0.00 0.00 -0.20 0.00 0.38 -0.03 0.00 0.32 0.44 0.00 -0.04 0.37 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 -0.29 0.00 0.00 0.23 0.00 0.00 -0.29 0.00 0.00 0.06 0.00 0.00 -0.21 0.00 0.00 0.09 0.00 0.00 -0.02 0.00 0.00 -0.40 0.00 0.00 0.56 0.00 0.00 0.21 0.00 0.00 -0.24 0.00 0.00 0.27 0.00 0.00 0.10 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.14 0.00 0.00 0.16 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