Gaussian 09 GINC-KIMIK2026 CBGUSER 000286728 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.7995999999999 0 1 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:18BrBrClClC3C3C3C3C3C3CCHHHHHH/rB:;;;;;s3s5;s4s6s7;s5;s6s9;s1s5;s2s6;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15135.inp" -scrdir="/scratch/" chk=000286728.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 000286728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 35 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 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 3 3 3 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 5 5 6 6 6 7 9 9 10 11 11 12 12 11 12 7 8 7 9 11 8 10 12 8 10 13 14 15 16 17 18 1.9679 1.9679 1.7129 1.7129 1.4025 1.4086 1.4878 1.4025 1.4086 1.4878 1.4033 1.3911 1.0922 1.0922 1.1075 1.1072 1.1072 1.1075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 10 3 3 5 4 4 6 5 5 10 6 6 9 1 1 1 5 5 15 2 2 2 6 6 17 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 11 11 10 12 12 5 8 8 6 7 7 10 13 13 9 14 14 5 15 16 15 16 16 6 17 18 17 18 18 118.14 122.2181 119.6411 118.1399 122.2184 119.641 120.7983 118.3446 120.857 120.7986 118.3445 120.857 120.9994 119.2896 119.7046 120.9995 119.2895 119.7046 110.022 106.6593 106.4603 113.942 112.2254 107.1095 110.0219 106.4603 106.6591 112.2252 113.9426 107.1094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 7 7 11 11 7 7 7 9 9 9 10 10 12 12 8 8 12 12 8 8 8 10 10 10 3 3 5 5 5 5 13 13 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 8 8 8 8 10 10 10 10 3 8 3 8 10 13 10 13 1 15 16 1 15 16 4 7 4 7 9 14 9 14 2 17 18 2 17 18 4 6 4 6 6 14 6 14 179.3047 -0.6872 -0.3837 179.6245 0.6882 -178.3854 -179.6151 1.3113 98.6154 -21.0971 -143.0459 -81.0684 159.219 37.2702 -179.3046 0.687 0.384 -179.6244 -0.688 178.3859 179.6151 -1.311 -98.619 143.0425 21.0936 81.0651 -37.2734 -159.2223 -0.0002 -179.992 179.9919 0.0001 -0.0001 -179.0702 179.0697 -0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 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 18 18 18 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= 4095 NPrTT= 19153 LenC2= 3887 LenP2D= 12877. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 150 RedAO= T EigKep= 4.33D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00354 0.00927 0.01543 0.01609 0.02006 0.02038 0.02049 0.02080 0.02084 0.02124 0.02177 0.06208 0.06985 0.07386 0.07389 0.15242 0.15297 0.15783 0.15999 0.16000 0.16000 0.16074 0.16151 0.22300 0.22353 0.22471 0.24235 0.24997 0.24999 0.25000 0.25924 0.26522 0.32666 0.32871 0.32895 0.32899 0.33691 0.33804 0.34381 0.34517 0.34565 0.34990 0.41288 0.42314 0.44773 0.45660 0.49255 0.51090 RFO step: Lambda=-2.79110955D-06. 1 2 3 0.00202845 0.00000346 0.00000000 0.00000258 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.88896 3.88896 3.42477 3.42477 2.68526 2.68336 2.82617 2.68526 2.68336 2.82617 2.66791 2.65114 2.06946 2.06946 2.07418 2.07563 2.07563 2.07418 2.05421 2.13784 2.09102 2.05421 2.13785 2.09102 2.07939 2.09135 2.11245 2.07939 2.09135 2.11245 2.11653 2.07115 2.09548 2.11653 2.07115 2.09548 1.94241 1.80591 1.80645 1.98505 1.96288 1.94655 1.94241 1.80645 1.80591 1.96288 1.98505 1.94655 3.13903 -0.00124 -0.01842 3.12450 0.00125 -3.13090 -3.12494 0.02610 1.57567 -0.45571 -2.68967 -1.58210 2.66971 0.43575 -3.13902 0.00124 0.01842 -3.12450 -0.00125 3.13090 3.12494 -0.02610 -1.57567 2.68967 0.45571 1.58209 -0.43575 -2.66971 0.00000 -3.14026 3.14026 0.00000 0.00000 -3.13202 3.13202 0.00000 -0.00015 -0.00015 -0.00036 -0.00036 0.00014 -0.00012 0.00031 0.00014 -0.00012 0.00031 0.00047 0.00030 0.00001 0.00001 0.00003 0.00002 0.00002 0.00003 0.00023 -0.00018 -0.00006 0.00023 -0.00018 -0.00006 0.00006 0.00011 -0.00016 0.00006 0.00011 -0.00016 -0.00007 0.00003 0.00004 -0.00007 0.00003 0.00004 0.00024 -0.00004 0.00001 -0.00005 -0.00014 0.00000 0.00024 0.00001 -0.00004 -0.00014 -0.00005 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00010 0.00007 -0.00001 -0.00009 0.00007 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00002 -0.00007 0.00010 0.00001 -0.00007 0.00009 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00069 -0.00069 -0.00097 -0.00097 0.00014 -0.00002 0.00019 0.00014 -0.00002 0.00019 0.00054 0.00024 0.00004 0.00004 0.00018 0.00007 0.00007 0.00018 0.00027 -0.00030 0.00002 0.00027 -0.00030 0.00002 -0.00027 0.00046 -0.00019 -0.00027 0.00046 -0.00019 -0.00008 0.00012 -0.00003 -0.00008 0.00012 -0.00003 0.00023 -0.00004 0.00012 0.00024 -0.00006 -0.00048 0.00023 0.00012 -0.00004 -0.00006 0.00024 -0.00048 0.00152 0.00000 0.00103 -0.00049 0.00000 -0.00041 0.00048 0.00007 -0.00157 -0.00183 -0.00132 -0.00207 -0.00232 -0.00181 -0.00152 0.00000 -0.00103 0.00049 0.00000 0.00041 -0.00048 -0.00007 0.00157 0.00132 0.00183 0.00207 0.00182 0.00233 0.00000 -0.00153 0.00153 0.00000 0.00000 -0.00041 0.00041 0.00000 -0.00091 -0.00091 -0.00129 -0.00129 0.00022 -0.00040 0.00068 0.00022 -0.00040 0.00068 0.00054 0.00035 -0.00001 -0.00001 -0.00002 0.00007 0.00007 -0.00002 0.00079 -0.00039 -0.00039 0.00079 -0.00039 -0.00039 0.00064 -0.00016 -0.00048 0.00064 -0.00016 -0.00048 -0.00030 0.00016 0.00014 -0.00030 0.00016 0.00014 0.00114 0.00071 0.00084 -0.00058 -0.00101 -0.00076 0.00114 0.00084 0.00071 -0.00101 -0.00058 -0.00076 -0.00206 0.00106 -0.00113 0.00199 -0.00106 0.00023 -0.00197 -0.00067 -0.00161 -0.00291 -0.00045 -0.00064 -0.00195 0.00051 0.00206 -0.00106 0.00113 -0.00200 0.00106 -0.00023 0.00197 0.00067 0.00160 0.00045 0.00291 0.00064 -0.00051 0.00195 0.00000 0.00314 -0.00314 0.00000 0.00000 0.00132 -0.00132 0.00000 -0.00160 -0.00160 -0.00226 -0.00226 0.00036 -0.00042 0.00087 0.00036 -0.00042 0.00087 0.00109 0.00059 0.00002 0.00002 0.00016 0.00014 0.00014 0.00016 0.00106 -0.00069 -0.00037 0.00106 -0.00069 -0.00037 0.00037 0.00029 -0.00067 0.00037 0.00029 -0.00067 -0.00039 0.00027 0.00011 -0.00039 0.00027 0.00011 0.00137 0.00066 0.00096 -0.00034 -0.00107 -0.00124 0.00137 0.00096 0.00066 -0.00107 -0.00034 -0.00124 -0.00054 0.00106 -0.00010 0.00151 -0.00107 -0.00017 -0.00149 -0.00060 -0.00317 -0.00473 -0.00177 -0.00271 -0.00427 -0.00131 0.00054 -0.00106 0.00010 -0.00151 0.00107 0.00017 0.00149 0.00060 0.00317 0.00177 0.00473 0.00271 0.00131 0.00427 0.00000 0.00161 -0.00161 0.00000 0.00000 0.00091 -0.00091 0.00000 3.88737 3.88737 3.42251 3.42251 2.68562 2.68294 2.82704 2.68562 2.68294 2.82704 2.66900 2.65174 2.06948 2.06948 2.07434 2.07578 2.07578 2.07434 2.05527 2.13716 2.09066 2.05527 2.13716 2.09066 2.07976 2.09164 2.11178 2.07976 2.09164 2.11178 2.11614 2.07142 2.09558 2.11614 2.07142 2.09558 1.94378 1.80657 1.80740 1.98470 1.96181 1.94531 1.94378 1.80740 1.80657 1.96181 1.98471 1.94531 3.13849 -0.00018 -0.01851 3.12600 0.00018 -3.13107 -3.12643 0.02551 1.57249 -0.46045 -2.69144 -1.58481 2.66543 0.43444 -3.13849 0.00018 0.01851 -3.12600 -0.00018 3.13107 3.12643 -0.02550 -1.57250 2.69144 0.46044 1.58480 -0.43445 -2.66544 0.00000 -3.13865 3.13865 0.00000 0.00000 -3.13111 3.13111 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000471 0.000128 0.007681 0.002028 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.391935e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 5 5 6 6 6 7 9 9 10 11 11 12 12 11 12 7 8 7 9 11 8 10 12 8 10 13 14 15 16 17 18 2.058 2.058 1.8123 1.8123 1.421 1.42 1.4955 1.421 1.42 1.4955 1.4118 1.4029 1.0951 1.0951 1.0976 1.0984 1.0984 1.0976 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0003|-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 7 7 9 8 8 10 3 3 5 4 4 6 5 5 10 6 6 9 1 1 1 5 5 15 2 2 2 6 6 17 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 11 11 10 12 12 5 8 8 6 7 7 10 13 13 9 14 14 5 15 16 15 16 16 6 17 18 17 18 18 117.6976 122.4895 119.8067 117.6976 122.4895 119.8067 119.1401 119.8254 121.0344 119.1401 119.8254 121.0344 121.268 118.6679 120.0619 121.268 118.6679 120.0619 111.2919 103.4708 103.5019 113.7347 112.465 111.529 111.2919 103.5019 103.4708 112.465 113.7348 111.529 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 9 9 11 11 7 7 11 11 7 7 7 9 9 9 10 10 12 12 8 8 12 12 8 8 8 10 10 10 3 3 5 5 5 5 13 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 8 8 8 8 10 10 10 3 8 3 8 10 13 10 13 1 15 16 1 15 16 4 7 4 7 9 14 9 14 2 17 18 2 17 18 4 6 4 6 6 14 6 179.853 -0.0713 -1.0552 179.0205 0.0715 -179.3873 -179.0456 1.4956 90.2792 -26.1104 -154.1067 -90.6476 152.9628 24.9665 -179.8529 0.0713 1.0553 -179.0205 -0.0714 179.3873 179.0458 -1.4955 -90.2794 154.1065 26.1102 90.6473 -24.9668 -152.9631 -0.0001 -179.9238 179.9236 0.0 -0.0001 -179.4513 179.4513 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.7995999999999 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21429 0.77098 1.31785 1.34070 0.99683 0.51476 0.51879 0.22055 0.02542 0.02920 0.02205 1.21429 0.77098 1.31783 1.34070 0.99685 0.51475 0.51879 0.22057 0.02542 0.02920 0.02205 0.74382 1.22403 0.97470 1.00911 1.09238 0.92105 1.79935 1.78762 1.80188 0.22697 0.22786 0.22729 0.88738 0.73886 0.91358 0.82389 0.60415 0.93669 0.74382 1.22403 0.97470 1.00911 1.09238 0.92105 1.79935 1.78762 1.80188 0.22697 0.22786 0.22729 0.88740 0.73883 0.91358 0.82393 0.60411 0.93669 1.17434 0.81394 0.75696 0.32092 0.90224 0.91125 0.79432 -0.20134 -0.30967 0.20891 1.17434 0.81394 0.75696 0.32092 0.90224 0.91126 0.79432 -0.20134 -0.30966 0.20891 1.17431 0.81380 0.74069 0.68638 0.91044 0.84686 0.85734 0.05939 0.01494 0.24415 1.17431 0.81380 0.74069 0.68638 0.91045 0.84684 0.85734 0.05941 0.01493 0.24415 1.17436 0.81402 0.75436 0.53869 0.93220 0.93149 0.76414 0.06316 0.13184 0.22690 1.17436 0.81402 0.75436 0.53869 0.93221 0.93149 0.76414 0.06317 0.13182 0.22690 1.17433 0.81412 0.71319 0.92078 0.88744 0.97459 0.77788 0.11977 0.35456 0.14692 1.17433 0.81412 0.71319 0.92078 0.88743 0.97459 0.77789 0.11977 0.35456 0.14693 0.51507 0.23310 0.51507 0.23310 0.50358 0.19514 0.50694 0.19924 0.50694 0.19924 0.50358 0.19514 0.0000 -1.3438 -3.5122 3.7605 -106.5791 -100.1345 -103.9824 -0.0001 0.0000 2.9579 -3.0137 3.4308 -0.4171 -0.0001 0.0000 2.9579 -0.0047 -39.4762 -60.1370 -0.0032 -0.4175 -62.6719 -0.0038 -11.5364 -28.2300 0.0018 -3919.4822 -1291.8572 -509.9900 0.0419 -0.0293 0.0377 109.8710 -0.0236 78.5200 -842.6349 -689.3243 -313.5809 47.7427 -0.0102 0.0135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.7995999999999 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:18BrBrClClC3C3C3C3C3C3CCHHHHHH/rB:;;;;;s3s5;s4s6s7;s5;s6s9;s1s5;s2s6;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.416408 0.000000 4.002628 6.313585 0.000000 6.313582 4.002632 3.214533 0.000000 2.950765 5.481223 2.794936 4.130350 0.000000 5.481226 2.950764 4.130350 2.794936 2.876973 0.000000 3.764620 4.964154 1.812309 2.796914 1.420979 2.465944 0.000000 4.964154 3.764622 2.796914 1.812309 2.465944 1.420979 1.411796 0.000000 3.734015 4.934317 4.104743 4.621543 1.419972 2.460182 2.431300 2.809246 0.000000 4.934322 3.734011 4.621543 4.104743 2.460182 1.419972 2.809246 2.431300 1.402924 0.000000 2.057951 6.909821 3.123496 5.349318 1.495546 4.372098 2.557118 3.849877 2.522735 3.820321 0.000000 6.909823 2.057951 5.349318 3.123497 4.372098 1.495547 3.849878 2.557119 3.820320 2.522735 5.866786 0.000000 3.743149 5.705502 4.964178 5.716614 2.169696 3.449675 3.422595 3.904326 1.095112 2.169493 2.709905 4.691592 0.000000 5.705508 3.743143 5.716614 4.964179 3.449675 2.169696 3.904327 3.422595 2.169492 1.095111 4.691593 2.709904 2.500084 0.000000 2.547997 7.536300 2.679906 5.383792 2.182393 4.927127 2.752571 4.141556 3.423366 4.608155 1.097609 6.402936 3.726474 5.553739 0.000000 2.548941 7.469340 4.154850 6.215185 2.167598 4.880635 3.439519 4.605860 2.674131 4.059023 1.098376 6.340399 2.440041 4.750882 1.815492 0.000000 7.469344 2.548941 6.215184 4.154850 4.880635 2.167599 4.605860 3.439519 4.059023 2.674132 6.340400 1.098376 4.750883 2.440042 6.955443 6.646610 0.000000 7.536302 2.547997 5.383793 2.679906 4.927129 2.182394 4.141557 2.752573 4.608157 3.423367 6.402938 1.097609 5.553741 3.726475 6.782736 6.955446 1.815491 0.000000 0.6122610 0.1754273 0.1529709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 4095 NPrTT= 19153 LenC2= 3867 LenP2D= 12764. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 150 RedAO= T EigKep= 4.94D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -1254.51676960367 -1254.51660658031 0.000163023366 -1254.68875218693 -0.172145606619 -1254.68617766376 0.002574523168 -1254.71200049788 -0.025822834117 -1254.71955345327 -0.007552955398 -1254.71962110587 -0.000067652600 -1254.71962714422 -0.000006038345 -1254.71962732904 -0.000000184823 -1254.71962734180 -0.000000012762 -1254.71962734402 -0.000000002215 -1254.71962734405 -0.000000000037 -1254.71962734406 -0.000000000009 -1254.71962734 13 1.233426181750e+03 -4.573173399023e+03 1.274816430419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942761. IVT= 87886 IEndB= 87886 NGot= 939524096 MDV= 875302736 LenX= 875302736 LenY= 875279795 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.33078785e-05 -5.28693659e-01 -1.38181700e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 17 17 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.010836484 -0.004729116 0.019555812 -0.010837480 -0.004729248 0.019554944 0.028858862 0.040823814 0.004578670 -0.028855197 0.040826146 0.004577667 0.002818621 -0.003987122 -0.003030569 -0.002818676 -0.003984524 -0.003031098 -0.013111159 -0.026822332 -0.003236622 0.013107147 -0.026825214 -0.003235717 0.003378370 -0.006527266 -0.001282043 -0.003380013 -0.006527428 -0.001282828 0.007329748 0.005526628 -0.024705781 -0.007327134 0.005528531 -0.024704675 0.001930460 -0.001186577 -0.000457901 -0.001930064 -0.001185726 -0.000457507 -0.003996945 -0.003002902 0.003986108 -0.002902717 -0.000096974 0.004592796 0.002902332 -0.000097744 0.004592931 0.003997361 -0.003002945 0.003985813 0.040826146 0.013338154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1254.73458378126 -1254.73504965858 -0.000465877319 -1254.73504982934 -0.000000170757 -1254.73505286165 -0.000003032317 -1254.73505378537 -0.000000923719 -1254.73505385280 -0.000000067426 -1254.73505385684 -0.000000004037 -1254.73505385696 -0.000000000125 -1254.73505385704 -0.000000000078 -1254.73505385702 0.000000000015 -1254.73505386 10 1.232739265668e+03 -4.535700214229e+03 1.256462346794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942761. IVT= 87886 IEndB= 87886 NGot= 939524096 MDV= 875302736 LenX= 875302736 LenY= 875279795 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= 11325 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 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 -100.730551 -100.730550 -10.003261 -10.002954 -9.973666 -9.973658 -9.967065 -9.967036 -9.946743 -9.946407 -9.209451 -9.209412 -7.035551 -7.035548 -7.021459 -7.021454 -7.020709 -7.020697 -0.860366 -0.808120 -0.796337 -0.767903 -0.752180 -0.715981 -0.693828 -0.666345 -0.613116 -0.579943 -0.556280 -0.486326 -0.481096 -0.440710 -0.417990 -0.416163 -0.414051 -0.409317 -0.393232 -0.377143 -0.366410 -0.351752 -0.351351 -0.313777 -0.313463 -0.304689 -0.281086 -0.259394 -0.250307 -0.248133 -0.247878 -0.245757 -0.242166 -0.117031 -0.077317 -0.069876 -0.066034 -0.026615 -0.006318 0.033793 0.035031 0.037236 0.049047 0.056237 0.059630 0.080264 0.103576 0.110889 0.118517 0.123742 0.137085 0.144698 0.146865 0.177382 0.205833 0.212287 0.221372 0.244203 0.246212 0.256109 0.276673 0.294837 0.309109 0.319892 0.329538 0.330776 0.340076 0.351003 0.360156 0.369541 0.376376 0.380518 0.390072 0.411651 0.413772 0.417287 0.423138 0.445969 0.457751 0.465226 0.466471 0.494307 0.510597 0.517532 0.527121 0.540651 0.560420 0.591652 0.628108 0.670084 0.674198 0.683925 0.703319 0.712939 0.761283 0.762139 0.846098 0.881700 0.912935 0.920854 0.940647 0.983008 0.989068 1.069653 1.079124 1.099555 1.103530 1.127948 1.195819 1.230792 1.235820 1.390544 5.840527 5.852387 5.877123 5.878367 5.898072 5.966231 6.008442 6.371631 8.764165 8.919064 22.242230 22.507651 22.522436 22.548913 22.596981 22.631456 22.650416 22.754694 217.661126 217.836269 137.016745 137.016885 15.955236 15.955158 15.957002 15.957823 15.953477 15.956650 15.954247 15.954589 21.398373 21.398327 20.478828 20.478891 20.497731 20.497835 20.498035 20.498300 1.861213 2.315864 2.094232 1.688380 0.858084 1.208099 2.150034 1.215459 1.467487 1.704363 1.574037 1.233083 1.351991 1.786858 1.309641 1.746506 1.287711 1.010036 1.240779 0.954875 1.500233 1.219258 1.673924 1.430834 2.057694 2.248941 2.543999 1.105399 0.754430 0.733501 0.815316 1.741737 1.061503 1.348419 1.593887 1.374782 2.670140 1.434687 2.845348 0.795743 0.428588 0.297752 0.475800 0.508791 0.267777 1.395621 1.091434 1.091624 1.035697 1.337668 1.269977 1.227672 1.338504 1.422099 0.883981 1.298600 1.053810 1.279669 1.410717 1.303652 1.036898 1.496632 1.476855 1.436062 2.062446 2.172113 2.184466 2.057746 1.939116 1.784461 1.694468 1.845863 1.460995 1.667405 2.084562 1.601915 1.262398 1.492792 1.099613 1.607025 1.190972 1.766907 2.416761 1.872057 1.922877 2.485129 2.189557 2.956400 2.984379 3.142669 2.849285 2.338310 2.557305 3.092575 2.610402 2.467837 3.125783 2.982725 3.027628 3.101935 3.088997 3.122775 2.904103 2.855128 2.972931 2.931190 2.819175 3.010921 3.038931 2.884325 3.560032 3.050854 16.328878 16.326309 16.575266 16.512917 16.455690 16.508790 3.378688 3.186843 34.813444 34.929305 57.397278 57.412119 57.406793 57.400553 57.391918 57.384290 57.397306 57.383889 561.897699 562.088967 1.232739265668D+03 PT664.400S 2018-04-16T06:11:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br Cl Cl C C C C C C C C H H H H H H 0.028589 0.028588 0.059383 0.059381 0.628118 0.628118 -0.348276 -0.348287 -0.331164 -0.331154 -0.883584 -0.883582 0.251836 0.251836 0.301277 0.293821 0.293821 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-0.77192 1.84380 0.29798 -0.49841 -0.94091 0.76106 -0.12959 0.06332 0.00277 0.03715 -0.05918 0.05809 0.06494 -0.05153 0.20276 -0.07310 0.02090 -0.05667 0.01592 0.02970 -0.07465 0.10344 0.06390 -0.04929 -0.00507 -0.01401 0.00336 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21613 0.76987 1.29659 1.35657 0.98626 0.51569 0.54416 0.24347 0.02632 0.03146 0.02090 1.21613 0.76987 1.29658 1.35657 0.98627 0.51567 0.54416 0.24348 0.02632 0.03146 0.02090 0.74385 1.22399 0.97507 1.00942 1.09538 0.92424 1.79811 1.78705 1.80198 0.22735 0.22839 0.22755 0.86796 0.72520 0.91145 0.83419 0.65009 0.95060 0.74385 1.22399 0.97507 1.00942 1.09538 0.92424 1.79811 1.78704 1.80198 0.22735 0.22839 0.22755 0.86798 0.72518 0.91145 0.83422 0.65006 0.95060 1.17439 0.81397 0.75834 0.35012 0.90094 0.89966 0.78846 -0.18302 -0.32747 0.20522 1.17439 0.81397 0.75834 0.35012 0.90093 0.89967 0.78846 -0.18303 -0.32745 0.20522 1.17445 0.81383 0.73737 0.73471 0.89065 0.81290 0.84052 0.01743 0.01343 0.23694 1.17445 0.81383 0.73737 0.73471 0.89066 0.81288 0.84052 0.01744 0.01342 0.23694 1.17439 0.81404 0.75543 0.54712 0.92688 0.92491 0.76109 0.09037 0.13056 0.22977 1.17439 0.81404 0.75543 0.54712 0.92688 0.92490 0.76109 0.09039 0.13055 0.22978 1.17441 0.81411 0.72060 0.90220 0.87783 0.98779 0.74005 0.11546 0.34760 0.16758 1.17441 0.81411 0.72060 0.90220 0.87782 0.98780 0.74005 0.11545 0.34760 0.16758 0.51310 0.23830 0.51310 0.23830 0.50589 0.18918 0.51013 0.19912 0.51013 0.19912 0.50589 0.18918 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br Cl Cl C C C C C C C C H H H H H H -0.007412 -0.007412 0.018137 0.018137 0.619403 0.619403 -0.272216 -0.272216 -0.354563 -0.354562 -0.847626 -0.847626 0.248599 0.248599 0.304929 0.290748 0.290748 0.304929 0.00000 -1.46410528e-05 -8.07715473e-01 -1.58384579e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -2.0530 -4.0257 4.5190 -108.5885 -100.0231 -104.8094 0.0003 0.0000 3.5186 -4.1149 4.4506 -0.3358 0.0003 0.0000 3.5186 -0.0045 -60.1103 -71.4994 -0.0033 -9.8256 -70.5280 -0.0039 -16.6228 -34.3189 0.0019 -4191.2307 -1277.5012 -555.8822 0.0697 -0.0291 0.0592 76.0075 -0.0249 40.9765 -872.9109 -735.1250 -322.3922 39.0471 -0.0093 0.0193 0 -1254.7350539 3.944E-9 2.88E-4 -3.0593046,3.308929,-0.2496245,0.0002118,0.000025,2.6159799 C01 [X(C8H6Br2Cl2)] -0.0000146 -0.8077155 -1.5838458 @ 0.000003839 0.000032924 -0.000159779 -0.000003847 0.000032913 -0.000159764 -0.000164709 -0.000314822 -0.000023128 0.000164701 -0.000314894 -0.000023143 -0.000630472 -0.000303269 -0.000180471 0.000630460 -0.000303289 -0.000180463 0.000768104 0.000551462 0.000062531 -0.000768082 0.000551614 0.000062530 0.000475624 0.000038357 -0.000034506 -0.000475645 0.000038391 -0.000034521 0.000372836 -0.000007610 0.000526725 -0.000372829 -0.000007560 0.000526735 0.000012651 -0.000008369 -0.000007945 -0.000012640 -0.000008355 -0.000007941 -0.000005646 0.000001539 -0.000089872 -0.000056474 0.000009714 -0.000093571 0.000056477 0.000009693 -0.000093545 0.000005651 0.000001560 -0.000089872 326.7995999999999 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:18BrBrClClC3C3C3C3C3C3CCHHHHHH/rB:;;;;;s3s5;s4s6s7;s5;s6s9;s1s5;s2s6;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000286728 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H6Br2Cl2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.7995999999999 0 1 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:18BrBrClClC3C3C3C3C3C3CCHHHHHH/rB:;;;;;s3s5;s4s6s7;s5;s6s9;s1s5;s2s6;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15545.inp" -scrdir="/scratch/" chk=000286728-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 000286728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 35 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 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 3 3 3 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000772 0.000276 0.023655 0.007131 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.974674e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 791.7635431241 150 326 150 51 51 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.7995999999999 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:18BrBrClClC3C3C3C3C3C3CCHHHHHH/rB:;;;;;s3s5;s4s6s7;s5;s6s9;s1s5;s2s6;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.416409 0.000000 4.002628 6.313585 0.000000 6.313582 4.002632 3.214533 0.000000 2.950766 5.481223 2.794936 4.130350 0.000000 5.481226 2.950764 4.130350 2.794936 2.876973 0.000000 3.764620 4.964155 1.812308 2.796914 1.420979 2.465944 0.000000 4.964154 3.764622 2.796914 1.812309 2.465944 1.420978 1.411796 0.000000 3.734015 4.934317 4.104744 4.621544 1.419971 2.460182 2.431301 2.809246 0.000000 4.934322 3.734011 4.621543 4.104743 2.460181 1.419972 2.809246 2.431299 1.402924 0.000000 2.057951 6.909821 3.123496 5.349318 1.495546 4.372098 2.557118 3.849877 2.522735 3.820320 0.000000 6.909823 2.057951 5.349318 3.123497 4.372098 1.495546 3.849878 2.557118 3.820320 2.522735 5.866785 0.000000 3.743149 5.705502 4.964179 5.716614 2.169696 3.449675 3.422595 3.904326 1.095111 2.169492 2.709904 4.691592 0.000000 5.705508 3.743143 5.716614 4.964179 3.449675 2.169696 3.904327 3.422595 2.169493 1.095112 4.691592 2.709904 2.500084 0.000000 2.547998 7.536301 2.679906 5.383792 2.182394 4.927127 2.752571 4.141556 3.423366 4.608155 1.097609 6.402936 3.726475 5.553739 0.000000 2.548940 7.469340 4.154850 6.215185 2.167598 4.880635 3.439519 4.605860 2.674132 4.059023 1.098376 6.340399 2.440042 4.750883 1.815491 0.000000 7.469344 2.548940 6.215185 4.154850 4.880635 2.167599 4.605861 3.439519 4.059024 2.674132 6.340399 1.098376 4.750883 2.440042 6.955444 6.646610 0.000000 7.536302 2.547997 5.383793 2.679906 4.927129 2.182394 4.141557 2.752572 4.608157 3.423367 6.402938 1.097609 5.553740 3.726475 6.782736 6.955446 1.815491 0.000000 C8H6Br2Cl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.7995999999999 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:18BrBrClClC3C3C3C3C3C3CCHHHHHH/rB:;;;;;s3s5;s4s6s7;s5;s6s9;s1s5;s2s6;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.6122610 0.1754273 0.1529709 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= 4095 NPrTT= 19153 LenC2= 3867 LenP2D= 12764. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 150 RedAO= T EigKep= 4.94D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -1254.56099931073 -1254.54682046753 0.014178843201 -1254.70448628909 -0.157665821556 -1254.70063684822 0.003849440871 -1254.72232734172 -0.021690493499 -1254.73498181899 -0.012654477270 -1254.73503598737 -0.000054168379 -1254.73504621920 -0.000010231829 -1254.73504698250 -0.000000763307 -1254.73504699338 -0.000000010881 -1254.73504699397 -0.000000000589 -1254.73504699403 -0.000000000051 -1254.73504699403 -0.000000000005 -1254.73504699 13 1.232739352085e+03 -4.535700294259e+03 1.256462352057e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943001. IVT= 88126 IEndB= 88126 NGot= 939524096 MDV= 875302496 LenX= 875302496 LenY= 875279555 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523762 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860601. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 55 vectors produced by pass 0 Test12= 8.86D-15 1.75D-09 XBig12= 4.32D+02 1.31D+01. AX will form 55 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.86D-15 1.75D-09 XBig12= 9.46D+01 2.17D+00. 54 vectors produced by pass 2 Test12= 8.86D-15 1.75D-09 XBig12= 5.53D-01 1.31D-01. 54 vectors produced by pass 3 Test12= 8.86D-15 1.75D-09 XBig12= 6.87D-04 2.95D-03. 47 vectors produced by pass 4 Test12= 8.86D-15 1.75D-09 XBig12= 1.83D-07 1.15D-04. 7 vectors produced by pass 5 Test12= 8.86D-15 1.75D-09 XBig12= 2.23D-11 9.57D-07. 2 vectors produced by pass 6 Test12= 8.86D-15 1.75D-09 XBig12= 4.10D-15 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 273 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.560 -0.019 128.380 -0.016 -8.468 103.887 330.688 0.000 248.328 0.000 -29.738 195.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT698.500S 2018-04-16T06:14:44.000+02:00 -100.73055 -100.73055 -10.00326 -10.00296 -9.97366 -9.97365 -9.96707 -9.96704 -9.94675 -9.94641 -9.20945 -9.20941 -7.03555 -7.03555 -7.02146 -7.02146 -7.02071 -7.02070 -0.86037 -0.80812 -0.79634 -0.76790 -0.75217 -0.71598 -0.69383 -0.66634 -0.61311 -0.57995 -0.55628 -0.48633 -0.48110 -0.44071 -0.41799 -0.41617 -0.41405 -0.40932 -0.39323 -0.37714 -0.36641 -0.35175 -0.35135 -0.31378 -0.31347 -0.30469 -0.28109 -0.25939 -0.25030 -0.24812 -0.24786 -0.24576 -0.24216 -0.11703 -0.07732 -0.06987 -0.06604 -0.02661 -0.00632 0.03379 0.03502 0.03729 0.04903 0.05624 0.05960 0.08026 0.10357 0.11088 0.11852 0.12374 0.13709 0.14470 0.14687 0.17738 0.20584 0.21230 0.22136 0.24421 0.24619 0.25611 0.27667 0.29484 0.30909 0.31989 0.32952 0.33078 0.34007 0.35099 0.36017 0.36954 0.37638 0.38042 0.39006 0.41163 0.41377 0.41728 0.42315 0.44596 0.45778 0.46522 0.46658 0.49432 0.51061 0.51751 0.52715 0.54068 0.56042 0.59164 0.62812 0.67009 0.67420 0.68395 0.70334 0.71293 0.76131 0.76215 0.84612 0.88170 0.91294 0.92087 0.94066 0.98302 0.98906 1.06966 1.07909 1.09955 1.10350 1.12796 1.19580 1.23081 1.23581 1.39055 5.84055 5.85239 5.87712 5.87838 5.89806 5.96624 6.00847 6.37164 8.76417 8.91907 22.24223 22.50765 22.52243 22.54892 22.59698 22.63145 22.65041 22.75469 217.66113 217.83627 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br Cl Cl C C C C C C C C H H H H H H -0.007429 -0.007429 0.018155 0.018154 0.619449 0.619450 -0.272203 -0.272203 -0.354586 -0.354584 -0.847640 -0.847641 0.248593 0.248592 0.304924 0.290737 0.290737 0.304924 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br Cl Cl C C C C C C C C -0.007429 -0.007429 0.018155 0.018154 0.619449 0.619450 -0.272203 -0.272203 -0.105993 -0.105992 -0.251980 -0.251980 0.00000 1.09501072e-06 -2.88307303e-01 1.75437965e+00 1.95560291e+02 -1.88241949e-02 1.28379915e+02 -1.56591689e-02 -8.46849038e+00 1.03887225e+02 -8.8961 -5.8649 -3.2923 -0.0022 -0.0011 0.0004 29.2267 35.4711 41.2200 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 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 29.1322 35.4654 41.2200 66.3210 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