Gaussian 09 GINC-KIMIK2063 CBGUSER 000231544 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 231.8721999999999 0 1 AuxInfo=1/0/N:7,5,4,8,6,3,2,1/rA:20BrBrCCCCCCHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s2s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1701.inp" -scrdir="/scratch/" chk=000231544.chk nprocshared=4 mem=3GB #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 000231544 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 6 8 4 6 7 9 5 10 11 8 12 13 14 15 16 17 18 19 20 1.9691 1.9714 1.5469 1.5334 1.5301 1.1207 1.5356 1.107 1.1076 1.5208 1.1108 1.11 1.1031 1.1028 1.0965 1.0981 1.0953 1.1033 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 4 4 4 6 6 7 3 3 3 5 5 10 4 4 4 8 8 12 1 1 1 3 3 14 3 3 3 16 16 17 2 2 2 5 5 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 9 7 9 9 5 10 11 10 11 11 8 12 13 12 13 13 3 14 15 14 15 15 16 17 18 17 18 18 5 19 20 19 20 20 108.458 111.3099 108.4621 111.1163 108.8293 108.5989 111.583 109.7908 109.8388 110.0771 109.42 105.9755 110.6145 109.9171 110.0071 110.3691 110.4093 105.402 111.7477 105.8061 106.4758 111.9632 112.0365 108.4569 111.3791 111.5052 112.1977 106.9519 107.3512 107.1728 110.6397 106.4113 106.4196 112.2781 112.2423 108.5141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 6 6 6 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 6 6 6 9 9 9 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 5 10 11 5 10 11 5 10 11 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 8 12 13 8 12 13 8 12 13 2 19 20 2 19 20 2 19 20 166.445 -71.2321 44.9219 -71.0158 51.3071 167.4611 48.4008 170.7237 -73.1223 -169.3586 -50.8639 71.2433 67.9848 -173.5205 -51.4133 -51.5481 66.9466 -170.9462 57.3322 176.7247 -63.0418 178.3268 -62.2807 57.9527 -62.0029 57.3896 177.623 179.9083 57.7789 -57.8511 57.7501 -64.3793 179.9907 -58.3262 179.5445 63.9145 -179.7364 61.5405 -61.0262 -57.8724 -176.5954 60.8378 58.2588 -60.4643 176.969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 120 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= 2485 NPrTT= 11499 LenC2= 2461 LenP2D= 8789. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 106 RedAO= T EigKep= 3.01D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00316 0.00356 0.00367 0.00485 0.03520 0.03615 0.03771 0.03870 0.04700 0.04922 0.04967 0.05245 0.05361 0.05467 0.05511 0.05577 0.05622 0.08077 0.08373 0.11801 0.12072 0.13942 0.15210 0.15971 0.15999 0.16000 0.16006 0.16031 0.16111 0.16739 0.17176 0.18071 0.21800 0.22244 0.22964 0.24098 0.28594 0.29292 0.29696 0.30335 0.30807 0.31758 0.32584 0.32639 0.32939 0.33027 0.33316 0.33323 0.33355 0.33416 0.33935 0.34249 0.34844 RFO step: Lambda=-2.17175955D-07. 1 2 3 0.00259641 0.00000403 0.00000000 0.00000330 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3.85399 3.84814 2.95060 2.90567 2.91820 2.09536 2.93314 2.09771 2.09777 2.89150 2.08665 2.09099 2.08141 2.08338 2.08561 2.08568 2.09261 2.08114 2.08141 1.87507 1.96042 1.88253 1.95601 1.88625 1.90081 1.97360 1.90734 1.90183 1.91136 1.90188 1.86466 1.92962 1.92493 1.91538 1.90894 1.91295 1.87109 1.96515 1.80951 1.82294 1.96370 1.96355 1.92831 1.94523 1.93220 1.93325 1.87847 1.88601 1.88647 1.94046 1.82410 1.82468 1.96973 1.96870 1.92537 3.04570 -1.10369 0.92797 -1.07869 1.05511 3.08676 1.01614 -3.13326 -1.10160 -2.95304 -0.91581 1.27583 1.16866 -3.07730 -0.88565 -0.92593 1.11130 -2.98024 1.11654 -3.07640 -0.98396 -3.05371 -0.96346 1.12898 -0.96764 1.12261 -3.06813 -3.04344 1.12630 -0.93126 1.10821 -1.00524 -3.06280 -0.92573 -3.03918 1.18645 -3.12655 1.11346 -1.08332 -1.00364 -3.04682 1.03959 1.04301 -1.00017 3.08624 -0.00008 -0.00005 0.00004 0.00004 0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00006 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00008 -0.00002 -0.00011 0.00002 0.00000 0.00007 0.00000 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00008 0.00005 0.00002 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00004 0.00000 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00004 0.00004 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00005 -0.00004 -0.00003 0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00006 -0.00001 0.00019 0.00006 -0.00010 -0.00002 0.00004 0.00000 0.00002 0.00010 0.00002 0.00004 0.00008 0.00004 -0.00001 0.00006 -0.00003 0.00004 0.00006 0.00022 0.00027 -0.00019 -0.00001 -0.00002 -0.00027 0.00030 0.00006 -0.00019 -0.00017 0.00009 -0.00011 0.00020 -0.00014 -0.00011 0.00018 0.00013 -0.00027 -0.00005 0.00029 0.00002 0.00014 -0.00012 -0.00028 0.00012 0.00002 0.00018 -0.00021 -0.00003 -0.00010 0.00007 0.00014 0.00013 -0.00005 0.00000 -0.00027 0.00114 0.00117 0.00097 0.00145 0.00149 0.00128 0.00115 0.00118 0.00098 0.00026 0.00070 0.00035 -0.00022 0.00022 -0.00013 0.00014 0.00057 0.00023 0.00169 0.00153 0.00153 0.00216 0.00199 0.00200 0.00195 0.00178 0.00179 0.00238 0.00211 0.00259 0.00222 0.00195 0.00243 0.00239 0.00213 0.00261 0.00032 0.00012 0.00053 0.00039 0.00019 0.00060 0.00024 0.00004 0.00045 -0.00057 -0.00045 -0.00015 0.00012 0.00009 -0.00004 -0.00018 0.00001 -0.00002 0.00001 -0.00003 -0.00003 -0.00004 -0.00003 0.00001 0.00000 0.00004 -0.00002 -0.00003 0.00013 0.00022 0.00028 -0.00062 -0.00002 0.00003 -0.00010 0.00015 0.00000 -0.00004 -0.00006 0.00005 -0.00013 0.00008 0.00012 -0.00014 -0.00018 0.00027 -0.00024 0.00023 0.00007 -0.00013 -0.00006 0.00016 0.00007 -0.00016 -0.00028 0.00011 0.00007 0.00021 0.00008 0.00000 0.00009 -0.00010 -0.00012 0.00008 0.00175 0.00174 0.00189 0.00121 0.00120 0.00135 0.00156 0.00156 0.00171 -0.00049 -0.00044 -0.00037 -0.00046 -0.00041 -0.00034 -0.00010 -0.00005 0.00002 0.00093 0.00101 0.00099 0.00082 0.00089 0.00087 0.00042 0.00049 0.00048 -0.00018 0.00003 -0.00042 -0.00029 -0.00008 -0.00052 -0.00030 -0.00009 -0.00053 0.00036 0.00038 0.00046 0.00028 0.00030 0.00038 0.00042 0.00044 0.00051 -0.00063 -0.00046 0.00003 0.00018 -0.00001 -0.00006 -0.00013 0.00001 0.00000 0.00011 -0.00001 0.00001 0.00004 0.00001 0.00000 0.00006 0.00001 0.00002 0.00003 0.00035 0.00049 0.00009 -0.00063 -0.00004 -0.00025 0.00020 0.00021 -0.00019 -0.00021 0.00002 -0.00006 0.00007 -0.00006 0.00001 0.00004 -0.00006 0.00000 -0.00029 0.00052 0.00009 0.00002 -0.00017 -0.00011 0.00018 -0.00014 -0.00010 -0.00010 0.00004 0.00011 0.00016 0.00014 0.00022 -0.00015 -0.00012 -0.00019 0.00289 0.00292 0.00286 0.00266 0.00269 0.00263 0.00271 0.00274 0.00268 -0.00023 0.00026 -0.00002 -0.00068 -0.00019 -0.00047 0.00004 0.00052 0.00024 0.00263 0.00253 0.00252 0.00298 0.00288 0.00287 0.00237 0.00228 0.00227 0.00219 0.00214 0.00217 0.00193 0.00188 0.00191 0.00210 0.00205 0.00208 0.00068 0.00050 0.00099 0.00067 0.00049 0.00098 0.00066 0.00048 0.00097 3.85336 3.84768 2.95064 2.90585 2.91819 2.09530 2.93301 2.09773 2.09777 2.89161 2.08664 2.09099 2.08145 2.08339 2.08561 2.08574 2.09262 2.08116 2.08144 1.87541 1.96091 1.88262 1.95538 1.88621 1.90057 1.97380 1.90755 1.90164 1.91115 1.90190 1.86460 1.92969 1.92487 1.91539 1.90898 1.91289 1.87109 1.96486 1.81003 1.82303 1.96371 1.96337 1.92820 1.94542 1.93206 1.93316 1.87837 1.88605 1.88659 1.94062 1.82424 1.82490 1.96958 1.96858 1.92518 3.04859 -1.10077 0.93083 -1.07603 1.05780 3.08939 1.01885 -3.13052 -1.09892 -2.95327 -0.91556 1.27581 1.16798 -3.07749 -0.88613 -0.92589 1.11182 -2.98000 1.11916 -3.07386 -0.98143 -3.05074 -0.96058 1.13185 -0.96527 1.12489 -3.06587 -3.04125 1.12844 -0.92908 1.11013 -1.00337 -3.06089 -0.92363 -3.03713 1.18853 -3.12588 1.11396 -1.08234 -1.00297 -3.04632 1.04056 1.04367 -0.99969 3.08720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000028 0.009806 0.002596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.735476e-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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 6 8 4 6 7 9 5 10 11 8 12 13 14 15 16 17 18 19 20 2.0394 2.0363 1.5614 1.5376 1.5442 1.1088 1.5522 1.1101 1.1101 1.5301 1.1042 1.1065 1.1014 1.1025 1.1037 1.1037 1.1074 1.1013 1.1014 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 4 4 4 6 6 7 3 3 3 5 5 10 4 4 4 8 8 12 1 1 1 3 3 14 3 3 3 16 16 17 2 2 2 5 5 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 9 7 9 9 5 10 11 10 11 11 8 12 13 12 13 13 3 14 15 14 15 15 16 17 18 17 18 18 5 19 20 19 20 20 107.4335 112.3236 107.861 112.071 108.0744 108.9086 113.0787 109.2823 108.967 109.5129 108.9697 106.8369 110.5588 110.2904 109.7432 109.3743 109.6037 107.2057 112.5947 103.677 104.4469 112.5115 112.503 110.484 111.4537 110.7069 110.7672 107.6285 108.0606 108.087 111.1804 104.5133 104.5463 112.8575 112.7983 110.3158 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 6 6 6 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 6 6 6 9 9 9 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 5 10 11 5 10 11 5 10 11 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 8 12 13 8 12 13 8 12 13 2 19 20 2 19 20 2 19 174.5059 -63.2366 53.1686 -61.8042 60.4533 176.8585 58.2203 -179.5223 -63.1171 -169.1968 -52.4722 73.0998 66.9591 -176.3163 -50.7443 -53.0517 63.6729 -170.7551 63.9727 -176.2646 -56.3765 -174.9647 -55.2021 64.686 -55.4417 64.3209 -175.791 -174.3761 64.5322 -53.357 63.4955 -57.5962 -175.4855 -53.0403 -174.132 67.9788 -179.1383 63.7965 -62.0699 -57.5045 -174.5697 59.5638 59.7599 -57.3053 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.8721999999999 AuxInfo=1/0/N:7,5,4,8,6,3,2,1/rA:20BrBrCCCCCCHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s2s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.273970 0.000000 2.909639 5.427759 0.000000 4.283754 4.285986 1.546901 0.000000 5.417116 2.883193 2.549219 1.535590 0.000000 1.969109 6.723034 1.533351 2.499206 3.864990 0.000000 3.368200 5.798211 1.530067 2.540531 3.140670 2.526404 0.000000 6.730501 1.971369 3.893626 2.513045 1.520821 5.000524 4.498261 0.000000 2.991006 5.409332 1.120658 2.178698 2.690319 2.171691 2.165813 4.125385 0.000000 4.707396 4.590419 2.185825 1.106961 2.179555 2.831969 2.720239 2.745055 3.095655 0.000000 4.442566 4.585460 2.186920 1.107601 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4.150160 1.101433 3.526902 5.043684 2.549598 3.040246 2.389960 4.771522 4.350363 0.000000 2.548858 7.195799 2.208468 2.875143 4.333544 1.102480 2.773346 5.331604 3.094259 2.682407 3.165165 4.572468 4.825461 1.810663 0.000000 4.379087 5.252468 2.202150 2.880256 2.830616 3.518617 1.103657 4.283687 2.501277 3.248579 3.889830 2.272881 2.986697 4.382312 3.823947 0.000000 2.945291 6.873349 2.192745 3.537890 4.142739 2.780056 1.103694 5.612182 2.547404 3.816210 4.360872 3.858194 4.264878 3.820003 3.022489 1.781568 0.000000 3.947626 6.061642 2.196273 2.811184 3.452589 2.857327 1.107363 4.684525 3.100233 2.604189 3.810989 3.022816 4.027434 3.847436 2.634534 1.789442 1.789770 0.000000 6.985005 2.546288 4.266742 2.846811 2.205273 5.165652 5.178191 1.101294 4.376370 3.245384 2.570949 3.101876 2.529531 4.951234 5.573429 5.025942 6.182955 5.396449 0.000000 7.177792 2.546869 4.315468 2.832066 2.204655 5.241418 4.798288 1.101437 4.797301 2.652575 3.086889 2.538075 3.106671 5.305314 5.326280 4.629784 5.895791 4.669970 1.807846 0.000000 4.5906790 0.1609848 0.1591915 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= 106 106 106 106 106 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 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= 2485 NPrTT= 11499 LenC2= 2456 LenP2D= 8752. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 106 RedAO= T EigKep= 2.83D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -262.065314684923 -262.102300293835 -0.036985608912 -262.254226215934 -0.151925922099 -262.255222361525 -0.000996145591 -262.256712243635 -0.001489882110 -262.256732258883 -0.000020015248 -262.256735696404 -0.000003437521 -262.256735805760 -0.000000109356 -262.256735816094 -0.000000010334 -262.256735818339 -0.000000002244 -262.256735818385 -0.000000000046 -262.256735818388 -0.000000000003 -262.256735818 12 2.433030549370e+02 -1.263836620363e+03 4.248088379213e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17082528. IVT= 53570 IEndB= 53570 NGot= 402653184 MDV= 386516659 LenX= 386516659 LenY= 386504982 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.75189429e-02 -4.73852915e-01 6.08278893e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.017071346 0.004507728 -0.007094121 0.015673196 0.006537919 -0.005471088 -0.001678211 -0.001483118 -0.004050765 -0.001383057 -0.003403368 -0.000304255 -0.000603137 0.007022298 -0.002963780 0.011766869 -0.009290117 0.005076704 -0.000978493 0.008097171 -0.003078035 -0.007697723 -0.008644852 0.006840236 -0.000819561 -0.002714542 0.006753561 -0.000345415 0.001027255 0.001988379 0.000245183 -0.001289140 -0.001775266 0.002295645 -0.003893882 0.000768865 0.000645551 -0.002259995 0.001707385 -0.000384629 0.000826988 -0.001531422 -0.000080575 0.001569385 0.000525960 0.003674217 0.003220459 -0.001212836 -0.003320433 0.001221732 -0.001898189 -0.000208525 -0.003319022 0.007429291 0.000129889 0.000966989 -0.001085680 0.000140555 0.001300113 -0.000624943 0.017071346 0.004986942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -262.260546621987 -262.260575349140 -0.000028727154 -262.260575284174 0.000000064967 -262.260575547821 -0.000000263648 -262.260575557655 -0.000000009834 -262.260575559865 -0.000000002210 -262.260575559892 -0.000000000027 -262.260575559891 0.000000000000 -262.260575560 8 2.430885125842e+02 -1.255956779993e+03 4.209845537832e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17081768. IVT= 53570 IEndB= 53570 NGot= 402653184 MDV= 386516659 LenX= 386516659 LenY= 386504982 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= 5671 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 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 -9.959486 -9.957437 -9.930087 -9.921289 -9.919647 -9.893996 -0.776142 -0.758255 -0.726820 -0.688142 -0.628476 -0.611137 -0.553066 -0.524392 -0.451845 -0.429980 -0.417160 -0.403606 -0.378120 -0.366458 -0.359032 -0.344424 -0.333421 -0.322134 -0.306845 -0.304231 -0.297839 -0.245311 -0.242455 -0.241692 -0.241316 -0.063812 -0.051190 0.031505 0.034320 0.037365 0.039947 0.042975 0.058149 0.085656 0.094392 0.106523 0.116021 0.125734 0.135151 0.137971 0.138785 0.156392 0.161241 0.170193 0.180699 0.185819 0.195117 0.202436 0.213808 0.234157 0.240921 0.272311 0.280094 0.293914 0.307852 0.312705 0.332274 0.343814 0.358795 0.371648 0.389752 0.397212 0.416022 0.433562 0.438008 0.453945 0.460804 0.468693 0.471217 0.479525 0.491150 0.518156 0.524601 0.644248 0.735276 0.859513 0.888689 0.950521 0.964986 0.988565 1.012956 1.038936 1.065388 1.078673 1.083829 1.120394 1.142306 1.161794 1.185650 1.213005 1.291516 1.423920 6.255437 6.860277 22.443403 22.525633 22.583375 22.615284 22.643365 22.653822 15.958637 15.958252 15.959293 15.958098 15.957446 15.956824 1.147330 0.882743 0.828757 1.109583 1.300950 1.331245 1.299721 1.215084 0.893988 0.928406 0.997127 1.035571 1.008598 1.051203 1.124641 0.982726 1.083267 1.112131 1.190189 1.132649 1.165702 0.732629 0.720107 0.759911 0.761449 1.316506 1.309065 0.356731 0.364812 0.434110 0.410865 0.314617 0.423876 0.894390 0.881566 1.046482 0.890065 1.018948 1.150444 0.865312 1.053499 1.047942 1.075071 1.163269 1.102297 1.229974 1.263054 1.142482 1.466926 1.349293 1.498719 1.142435 1.321107 1.306432 1.416047 1.253103 1.688689 1.745133 1.391091 1.487553 1.306466 1.311101 1.876151 1.804018 2.291538 1.984596 1.145572 1.476084 1.313706 1.936792 1.471895 1.428511 1.645713 1.575467 2.278910 3.023016 3.093572 3.161750 3.061264 3.066895 2.642492 2.737894 2.616009 2.549146 2.638784 2.716137 2.623885 2.586146 2.598326 2.655346 2.705650 2.811064 3.034040 3.174918 57.407588 57.404915 57.399783 57.393401 57.384880 57.370343 2.430885125842D+02 PT528S 2017-12-21T09:44:14.000+01:00 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 C C C C C C H H H H H H H H H H H H -0.010945 -0.010697 0.016013 -0.399016 -0.318987 -0.751901 -0.703933 -0.722039 0.231381 0.203891 0.201664 0.233535 0.231181 0.284505 0.275446 0.223581 0.245713 0.211384 0.279111 0.280112 0.00000 -9.89400 -0.77614 -0.75826 -0.72682 -0.68814 -0.62848 -0.61114 -0.55307 -0.52439 -0.45185 -0.42998 -0.41716 -0.40361 -0.37812 -0.36646 -0.35903 -0.34442 -0.33342 -0.32213 -0.30685 -0.30423 -0.29784 -0.24531 -0.24245 -0.24169 -0.24132 -0.06381 -0.05119 0.03150 0.03432 0.03737 0.03995 0.04297 0.05815 0.08566 0.09439 0.10652 0.11602 0.12573 0.13515 0.13797 0.13879 0.15639 0.16124 0.17019 0.18070 0.18582 0.19512 0.20244 0.21381 0.23416 0.24092 0.27231 0.28009 0.29391 0.30785 0.31271 0.33227 0.34381 0.35879 0.37165 0.38975 0.39721 0.41602 0.43356 0.43801 0.45395 0.46080 0.46869 0.47122 0.47953 0.49115 0.51816 0.52460 0.64425 0.73528 0.85951 0.88869 0.95052 0.96499 0.98857 1.01296 1.03894 1.06539 1.07867 1.08383 1.12039 1.14231 1.16179 1.18565 1.21301 1.29152 1.42392 6.25544 6.86028 22.44340 22.52563 22.58338 22.61528 22.64336 22.65382 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 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 -9.95949 -9.95744 -9.93009 -9.92129 -9.91965 -9.89400 -0.77614 -0.75826 -0.72682 -0.68814 -0.62848 -0.61114 -0.55307 -0.52439 -0.45185 -0.42998 -0.41716 -0.40361 -0.37812 -0.36646 -0.35903 -0.34442 -0.33342 -0.32213 -0.30685 -0.30423 -0.29784 -0.24531 -0.24245 -0.24169 -0.24132 -0.06381 -0.05119 0.03150 0.03432 0.03737 0.03995 0.04297 0.05815 0.08566 0.09439 0.10652 0.11602 0.12573 0.13515 0.13797 0.13879 0.15639 0.16124 0.17019 0.18070 0.18582 0.19512 0.20244 0.21381 0.23416 0.24092 0.27231 0.28009 0.29391 0.30785 0.31271 0.33227 0.34381 0.35879 0.37165 0.38975 0.39721 0.41602 0.43356 0.43801 0.45395 0.46080 0.46869 0.47122 0.47953 0.49115 0.51816 0.52460 0.64425 0.73528 0.85951 0.88869 0.95052 0.96499 0.98857 1.01296 1.03894 1.06539 1.07867 1.08383 1.12039 1.14231 1.16179 1.18565 1.21301 1.29152 1.42392 6.25544 6.86028 22.44340 22.52563 22.58338 22.61528 22.64336 22.65382 -0.00010 0.00007 -0.00013 -0.00022 -0.00015 0.00006 0.20358 -0.23711 0.38888 -0.23562 0.14117 -0.19677 -0.08608 0.04569 0.02380 -0.02519 0.04005 0.06397 -0.02464 0.00770 -0.04609 -0.07065 -0.01790 0.00308 0.00255 0.00943 0.02713 -0.00049 -0.00021 0.00040 -0.00075 -0.12225 -0.12809 -0.00164 0.01346 -0.02638 0.01077 0.00315 -0.01187 -0.05329 -0.02882 -0.04642 0.02988 0.00081 0.02328 0.00722 -0.00810 -0.00064 -0.00547 0.00728 0.05858 -0.01126 -0.01510 0.01998 -0.03731 0.00610 0.00205 0.02681 -0.00891 0.01027 -0.01385 0.02879 -0.02834 -0.07078 -0.00074 -0.06158 -0.07199 0.14208 0.04556 0.03692 0.01659 0.01156 -0.00891 0.03034 0.00084 0.00270 0.02813 0.00390 0.05676 0.03769 -0.08537 -0.00646 0.00417 0.06431 0.02132 -0.02994 0.01431 0.01812 0.00997 -0.02122 0.01165 0.01129 0.01112 0.03651 0.00030 0.04653 0.01496 -0.04544 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-1.41858 0.10261 0.69972 1.36648 -0.22927 1.30154 0.67265 0.71518 0.46057 0.09564 -0.04867 0.20739 -0.22256 0.04156 -0.06966 -0.12471 -0.08757 -0.05388 -0.01481 -0.01044 -0.00034 -0.00008 -0.00016 -0.00007 -0.00024 -0.00005 0.03179 0.05237 0.00990 -0.03262 0.02506 0.08730 -0.11043 -0.01122 0.09607 0.11695 -0.00522 -0.04851 -0.13044 0.10372 0.01481 -0.01308 -0.00850 -0.11917 -0.01104 -0.04861 -0.00682 0.02343 -0.08123 -0.01617 0.01466 -0.00705 0.01399 0.01906 -0.00765 0.00327 0.02879 -0.00299 -0.01239 -0.01935 0.00594 0.02430 -0.04838 0.02104 0.01931 0.01043 -0.02076 -0.03270 -0.03920 0.15835 0.01475 -0.02948 0.01364 0.00454 0.01991 -0.03255 -0.04890 -0.02116 -0.06947 -0.05922 -0.02903 -0.01394 -0.06396 0.00862 0.02123 -0.00386 -0.02376 -0.05395 0.05987 0.01303 0.01234 0.01180 0.00165 0.00329 -0.01521 0.06203 -0.00943 0.05834 -0.10628 -0.04109 -0.16936 -0.19211 0.20475 0.12039 -0.40825 -0.24438 -0.22535 0.31809 0.51369 0.14147 0.41818 0.99211 0.24792 -0.34219 -0.24666 -0.20993 -0.14998 -0.22311 0.07726 -0.02388 0.01851 0.01222 0.00325 0.00251 0.00064 -0.00544 0.00361 0.00018 0.00041 -0.00034 0.00035 0.00016 -0.00688 -0.00760 -0.00350 -0.00955 0.00302 0.01489 -0.02779 -0.01023 0.03340 0.05927 0.00150 -0.02758 -0.05653 0.07002 0.01159 -0.03064 0.00012 -0.11509 -0.01738 -0.06285 -0.01437 0.02174 -0.15011 -0.01887 0.01558 -0.01342 0.04315 0.17185 -0.10064 0.08921 0.40934 -0.03259 -0.13299 -0.36183 -0.36420 -0.09134 -0.65413 0.26921 0.05277 0.20573 -0.13123 -0.11057 0.00261 2.06126 -0.19203 0.41132 0.52511 -0.13777 0.19541 -0.67045 -0.14241 0.60120 -0.52124 -1.06559 -0.40279 -0.05988 -0.56030 0.42106 0.13595 0.57104 -0.28701 0.02396 0.73777 -0.20400 0.30928 0.59111 0.30523 0.36109 -0.25169 0.02378 0.27706 -0.20505 -0.91393 0.56431 -0.03688 0.22580 -1.23734 -0.35109 1.29509 0.70639 0.58300 -0.51346 -0.86333 -0.68183 -0.20459 -2.00041 -0.52270 0.21389 0.03872 0.29696 0.22571 0.21530 -0.07523 0.05303 -0.07979 -0.10641 -0.06468 -0.06860 -0.02303 0.00344 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 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 H 1S 2S 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 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 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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 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 H 1S|2S|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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21328 0.76812 1.04497 1.32118 1.28626 0.29224 0.53172 0.50034 0.02673 0.02859 0.02742 1.21349 0.76854 1.06742 1.25733 1.32700 0.31144 0.47634 0.53464 0.02824 0.02513 0.02765 1.17436 0.81414 0.72729 0.54238 0.83155 0.85812 0.91599 0.00313 -0.01769 0.14543 1.17433 0.81420 0.72453 0.63709 0.84265 0.89148 0.91099 0.05747 0.15449 0.18298 1.17429 0.81422 0.72667 0.61102 0.83458 0.90027 0.92844 0.01208 0.14240 0.17747 1.17451 0.81406 0.72902 0.83318 0.74136 0.91455 0.91304 0.11271 0.21836 0.26631 1.17424 0.81435 0.72352 0.70455 0.93388 0.87181 0.90498 0.22880 0.14597 0.19753 1.17448 0.81412 0.72757 0.82599 0.75270 0.87961 0.94239 0.10121 0.19660 0.28334 0.51327 0.25052 0.51200 0.28424 0.51310 0.28799 0.51284 0.24470 0.51119 0.25984 0.51178 0.20634 0.51020 0.21510 0.51233 0.25895 0.50791 0.24989 0.50946 0.28613 0.51104 0.21059 0.51108 0.21036 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 C C C C C C H H H H H H H H H H H H -0.040842 -0.037235 0.005303 -0.390203 -0.321449 -0.717121 -0.699615 -0.698020 0.236216 0.203764 0.198917 0.242461 0.228972 0.281879 0.274702 0.228719 0.242202 0.204414 0.278377 0.278560 0.00000 9.50340899e-04 -5.05142834e-01 5.43100558e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0024 -1.2839 1.3804 1.8852 -95.7590 -67.7344 -69.1301 -2.4684 -0.7062 -0.7314 -18.2179 9.8068 8.4111 -2.4684 -0.7062 -0.7314 -23.1989 -3.8773 28.3361 -1.3594 2.3307 18.1790 -3.3102 -0.6749 6.8951 1.0014 -4572.2913 -308.7278 -186.4356 -74.0611 -19.7128 -52.6639 -2.0632 -24.7795 -7.6028 -736.0565 -725.6620 -86.4666 -21.4618 -10.5005 -19.4649 0 -262.2605756 6.793E-9 3.694E-5 -13.5445297,7.291098,6.2534317,-1.8351893,-0.5250264,-0.543807 C01 [X(C6H12Br2)] 0.0009503 -0.5051428 0.5431006 @ 0.000080985 0.000013191 0.000032774 -0.000041778 -0.000022543 0.000021208 0.000121170 -0.000031052 -0.000036747 0.000021345 0.000024427 -0.000020582 -0.000061806 0.000024023 0.000014834 -0.000154235 0.000000847 -0.000005292 -0.000069619 0.000042319 -0.000000244 0.000098672 0.000006011 -0.000011039 -0.000014460 0.000021969 0.000028145 0.000017042 -0.000011885 -0.000006596 0.000013968 0.000010403 -0.000019766 0.000011655 -0.000018532 0.000016604 -0.000008560 -0.000005809 0.000010646 0.000016986 -0.000004560 -0.000015848 0.000002393 0.000002148 -0.000013798 -0.000023841 0.000007217 0.000011272 -0.000015732 -0.000013615 0.000000076 0.000011977 -0.000042054 0.000009911 0.000001826 0.000006260 -0.000013278 -0.000007990 -0.000008765 -0.000002280 231.8721999999999 AuxInfo=1/0/N:7,5,4,8,6,3,2,1/rA:20BrBrCCCCCCHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s2s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000231544 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H12Br2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 231.8721999999999 0 1 AuxInfo=1/0/N:7,5,4,8,6,3,2,1/rA:20BrBrCCCCCCHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s2s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2176.inp" -scrdir="/scratch/" chk=000231544-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231544 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000208 0.000064 0.018698 0.006139 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.831164e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 329.6231173591 106 230 106 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 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 0 231.8721999999999 AuxInfo=1/0/N:7,5,4,8,6,3,2,1/rA:20BrBrCCCCCCHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s2s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.500715 0.000000 2.988857 5.549114 0.000000 4.365004 4.374607 1.561390 0.000000 5.565940 2.956268 2.597524 1.552154 0.000000 2.039442 6.834215 1.537616 2.498154 3.909066 0.000000 3.449997 5.865451 1.544246 2.579602 3.122457 2.556050 0.000000 6.846904 2.036347 3.938300 2.533470 1.530116 5.021793 4.554047 0.000000 3.061650 5.594647 1.108818 2.174725 2.804481 2.156770 2.173463 4.181323 0.000000 4.725165 4.692191 2.194285 1.110062 2.189165 2.751568 2.825792 2.803975 3.093098 0.000000 4.528180 4.643086 2.190198 1.110093 2.182131 2.661914 3.525832 2.711122 2.516326 1.782806 0.000000 5.827514 3.081168 2.888668 2.194800 1.104209 4.294205 2.824326 2.163683 3.221477 2.514547 3.099865 0.000000 5.567167 3.106875 2.793507 2.189488 1.106501 4.174519 3.408575 2.168340 2.545564 3.102726 2.568317 1.779453 0.000000 2.536682 6.935549 2.207772 2.701606 4.150161 1.101433 3.526902 5.043684 2.549598 3.040245 2.389959 4.771522 4.350363 0.000000 2.548859 7.195799 2.208468 2.875143 4.333544 1.102480 2.773346 5.331605 3.094258 2.682406 3.165165 4.572468 4.825461 1.810663 0.000000 4.379087 5.252469 2.202150 2.880257 2.830616 3.518617 1.103657 4.283687 2.501277 3.248580 3.889830 2.272881 2.986697 4.382312 3.823947 0.000000 2.945291 6.873349 2.192745 3.537890 4.142739 2.780056 1.103694 5.612182 2.547404 3.816211 4.360871 3.858194 4.264877 3.820003 3.022489 1.781568 0.000000 3.947626 6.061642 2.196274 2.811184 3.452590 2.857327 1.107364 4.684525 3.100233 2.604189 3.810989 3.022816 4.027434 3.847437 2.634534 1.789442 1.789770 0.000000 6.985006 2.546288 4.266741 2.846811 2.205273 5.165652 5.178190 1.101294 4.376371 3.245384 2.570949 3.101876 2.529532 4.951233 5.573428 5.025943 6.182954 5.396449 0.000000 7.177793 2.546869 4.315469 2.832066 2.204656 5.241419 4.798289 1.101438 4.797302 2.652576 3.086889 2.538076 3.106671 5.305314 5.326280 4.629785 5.895791 4.669970 1.807847 0.000000 C6H12Br2 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 0 231.8721999999999 AuxInfo=1/0/N:7,5,4,8,6,3,2,1/rA:20BrBrCCCCCCHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s2s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 4.5906795 0.1609848 0.1591915 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= 2485 NPrTT= 11499 LenC2= 2456 LenP2D= 8752. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 106 RedAO= T EigKep= 2.83D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -262.080859852582 -262.112026199724 -0.031166347142 -262.257610580099 -0.145584380375 -262.258632442597 -0.001021862498 -262.260528138983 -0.001895696386 -262.260554913038 -0.000026774055 -262.260559872955 -0.000004959917 -262.260560020031 -0.000000147076 -262.260560041581 -0.000000021550 -262.260560045196 -0.000000003614 -262.260560045267 -0.000000000071 -262.260560045276 -0.000000000009 -262.260560045 12 2.430884938354e+02 -1.255956668157e+03 4.209844969177e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17081944. IVT= 53746 IEndB= 53746 NGot= 402653184 MDV= 386516483 LenX= 386516483 LenY= 386504806 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= 5671 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= 402652874 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17076695. 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= 5671 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. 62 vectors produced by pass 0 Test12= 3.69D-15 1.59D-09 XBig12= 1.65D+02 7.29D+00. AX will form 62 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.69D-15 1.59D-09 XBig12= 2.49D+01 1.07D+00. 60 vectors produced by pass 2 Test12= 3.69D-15 1.59D-09 XBig12= 4.13D-02 2.94D-02. 60 vectors produced by pass 3 Test12= 3.69D-15 1.59D-09 XBig12= 1.08D-05 3.87D-04. 25 vectors produced by pass 4 Test12= 3.69D-15 1.59D-09 XBig12= 3.85D-10 2.18D-06. 3 vectors produced by pass 5 Test12= 3.69D-15 1.59D-09 XBig12= 8.72D-15 9.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 270 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.986 2.485 73.394 1.883 -5.353 67.247 208.767 5.388 116.430 4.806 -13.027 113.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT453.600S 2017-12-21T09:46:19.000+01:00 -9.95949 -9.95743 -9.93009 -9.92129 -9.91965 -9.89400 -0.77614 -0.75826 -0.72682 -0.68814 -0.62848 -0.61114 -0.55307 -0.52439 -0.45185 -0.42998 -0.41716 -0.40361 -0.37812 -0.36646 -0.35903 -0.34443 -0.33342 -0.32214 -0.30685 -0.30423 -0.29784 -0.24531 -0.24245 -0.24169 -0.24132 -0.06381 -0.05119 0.03150 0.03432 0.03736 0.03994 0.04298 0.05815 0.08566 0.09439 0.10652 0.11602 0.12573 0.13515 0.13796 0.13878 0.15639 0.16124 0.17019 0.18070 0.18582 0.19512 0.20243 0.21381 0.23416 0.24092 0.27231 0.28009 0.29391 0.30785 0.31270 0.33227 0.34382 0.35880 0.37165 0.38975 0.39722 0.41602 0.43357 0.43801 0.45394 0.46079 0.46870 0.47123 0.47953 0.49117 0.51817 0.52460 0.64425 0.73527 0.85951 0.88869 0.95052 0.96499 0.98856 1.01296 1.03894 1.06539 1.07867 1.08383 1.12039 1.14231 1.16179 1.18565 1.21300 1.29152 1.42392 6.25543 6.86027 22.44340 22.52563 22.58338 22.61528 22.64336 22.65382 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 C C C C C C H H H H H H H H H H H H -0.040852 -0.037246 0.005397 -0.390162 -0.321497 -0.717104 -0.699740 -0.698018 0.236201 0.203758 0.198902 0.242470 0.228984 0.281878 0.274693 0.228738 0.242219 0.204444 0.278376 0.278559 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br Br C C C C C C -0.040852 -0.037246 0.241599 0.012498 0.149956 -0.160533 -0.024339 -0.141083 0.00000 -9.25075494e-03 -4.80449045e-01 5.64940791e-01 1.49985869e+02 2.48527253e+00 7.33938563e+01 1.88317320e+00 -5.35280857e+00 6.72467109e+01 -15.6154 -0.0003 -0.0003 0.0003 3.8976 8.6794 30.6815 59.5266 68.5271 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4408 59.1565 68.4797 98.6876 125.3932 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