Gaussian 09 GINC-KIMIK2075 CBGUSER 000012368 EM64L-G09RevD.01 22-Apr-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 231.8721999999999 0 1 AuxInfo=1/0/N:3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:20BrBrCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10893.inp" -scrdir="/scratch/" chk=000012368.chk nprocshared=4 mem=3GB #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 000012368 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 6 7 7 8 8 7 8 4 5 9 10 6 11 12 7 13 14 8 15 16 17 18 19 20 1.9464 1.9466 1.5313 1.5324 1.0967 1.0967 1.5326 1.0965 1.0968 1.5207 1.0976 1.0975 1.5207 1.0975 1.0977 1.0937 1.0935 1.0936 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 3 3 3 6 6 11 3 3 3 7 7 13 4 4 4 8 8 15 1 1 1 5 5 17 2 2 2 6 6 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 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 111.2091 109.6886 109.7274 109.5684 109.3307 107.2298 111.1954 109.9186 109.4912 109.5626 109.3552 107.2305 113.0297 109.0041 109.3269 109.4622 109.4579 106.339 113.0593 109.3024 109.0174 109.666 109.2461 106.3249 111.2678 106.2497 106.5994 111.6025 111.6405 109.2153 111.299 106.2257 106.598 111.6191 111.6166 109.2159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 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 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 20 -178.1431 60.3568 -57.1901 60.4957 -61.0044 -178.5513 -57.0546 -178.5547 63.8984 179.722 57.763 -58.0922 -58.8466 179.1944 63.3392 58.4011 -63.5579 -179.4131 176.0217 -61.523 54.3092 -62.2706 60.1847 176.0169 54.9888 177.4442 -66.7236 -177.111 -58.6156 63.927 -55.4094 63.086 -174.3714 60.7766 179.272 -58.1854 -177.128 -58.6314 63.9068 60.6197 179.1163 -58.3456 -55.5442 62.9524 -174.5094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 2423 LenP2D= 8513. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 106 RedAO= T EigKep= 2.28D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00339 0.00355 0.00465 0.00492 0.03560 0.03566 0.03720 0.03729 0.04271 0.04830 0.04844 0.04912 0.04965 0.05406 0.05609 0.05617 0.08089 0.08145 0.08234 0.08240 0.12009 0.12014 0.12132 0.12134 0.14315 0.16000 0.16000 0.16003 0.16154 0.18137 0.21885 0.21895 0.21922 0.22151 0.22214 0.24229 0.29196 0.29297 0.29712 0.30296 0.31036 0.33943 0.33953 0.33961 0.33992 0.34042 0.34051 0.34068 0.34189 0.34388 0.34401 0.34412 0.35125 RFO step: Lambda=-1.61267818D-06. 1 2 3 0.00237715 0.00000530 0.00000000 0.00000342 0.00000175 0.00000175 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 3.84642 3.84647 2.92441 2.93050 2.09656 2.09644 2.93043 2.09654 2.09648 2.89164 2.09114 2.09130 2.89164 2.09131 2.09114 2.08162 2.08157 2.08163 2.08156 1.95621 1.90686 1.90712 1.91556 1.91511 1.86049 1.95621 1.90686 1.90710 1.91507 1.91559 1.86050 1.93800 1.91593 1.91596 1.91281 1.91250 1.86730 1.93806 1.91567 1.91619 1.91231 1.91294 1.86732 1.94284 1.82549 1.82461 1.96790 1.96802 1.92452 1.94272 1.82548 1.82466 1.96806 1.96796 1.92450 3.13861 1.01212 -1.01725 1.01151 -1.11498 3.13883 -1.01786 3.13884 1.10947 -3.13678 1.02858 -1.01933 -1.01466 -3.13248 1.10279 1.02427 -1.09355 -3.14147 3.13983 -1.02629 1.02163 -1.02156 1.09550 -3.13977 1.01737 3.13444 -1.10083 -3.13595 -1.09062 1.10294 -1.01629 1.02904 -3.06059 1.02776 3.07309 -1.01654 -3.14031 -1.09498 1.09863 1.02384 3.06917 -1.02040 -1.02020 1.02514 -3.06444 0.00031 0.00031 -0.00017 0.00009 -0.00014 -0.00013 0.00011 -0.00014 -0.00013 -0.00004 -0.00008 -0.00012 -0.00004 -0.00012 -0.00008 -0.00014 -0.00013 -0.00015 -0.00013 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00023 -0.00011 -0.00012 -0.00003 -0.00001 0.00003 0.00022 -0.00011 -0.00011 0.00000 -0.00003 0.00002 0.00001 -0.00006 -0.00002 0.00005 0.00003 -0.00002 0.00002 -0.00007 -0.00002 0.00005 0.00003 -0.00002 0.00002 0.00002 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00006 0.00004 -0.00002 -0.00005 0.00005 -0.00001 -0.00005 0.00005 -0.00002 0.00005 -0.00005 -0.00001 0.00006 -0.00004 -0.00001 0.00007 -0.00003 0.00000 -0.00004 0.00000 -0.00001 -0.00005 -0.00001 0.00000 -0.00004 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00139 0.00140 -0.00007 0.00001 -0.00018 -0.00018 -0.00002 -0.00014 -0.00021 -0.00072 -0.00030 -0.00030 -0.00072 -0.00029 -0.00030 -0.00035 -0.00033 -0.00035 -0.00033 0.00018 -0.00002 -0.00003 -0.00004 -0.00012 0.00003 0.00016 0.00007 -0.00008 -0.00001 -0.00017 0.00003 -0.00034 0.00005 0.00000 -0.00014 0.00003 0.00043 -0.00037 0.00001 0.00003 0.00008 -0.00015 0.00043 -0.00036 -0.00095 -0.00080 0.00049 0.00052 0.00091 -0.00035 -0.00097 -0.00077 0.00054 0.00045 0.00091 -0.00077 -0.00091 -0.00094 -0.00082 -0.00096 -0.00099 -0.00082 -0.00096 -0.00099 -0.00014 0.00023 -0.00032 -0.00007 0.00030 -0.00025 -0.00013 0.00024 -0.00032 0.00240 0.00227 0.00282 0.00259 0.00245 0.00300 0.00252 0.00239 0.00294 -0.00166 -0.00278 -0.00074 -0.00192 -0.00304 -0.00100 -0.00146 -0.00258 -0.00054 -0.00159 -0.00270 -0.00068 -0.00142 -0.00253 -0.00050 -0.00190 -0.00301 -0.00098 0.00132 0.00129 -0.00056 0.00035 -0.00026 -0.00019 0.00044 -0.00028 -0.00019 0.00034 0.00000 -0.00012 0.00034 -0.00013 0.00001 -0.00015 -0.00014 -0.00018 -0.00012 -0.00036 0.00029 0.00002 -0.00019 -0.00004 0.00032 -0.00035 0.00023 0.00005 0.00009 -0.00028 0.00030 0.00120 -0.00093 -0.00081 0.00043 0.00066 -0.00061 0.00118 -0.00063 -0.00106 0.00077 0.00031 -0.00063 -0.00005 -0.00053 -0.00001 0.00035 0.00035 -0.00021 0.00003 -0.00059 0.00001 0.00025 0.00040 -0.00020 0.00289 0.00286 0.00234 0.00317 0.00314 0.00262 0.00261 0.00257 0.00205 -0.00303 -0.00373 -0.00196 -0.00304 -0.00373 -0.00196 -0.00278 -0.00348 -0.00171 -0.00070 0.00061 -0.00116 -0.00059 0.00073 -0.00104 -0.00033 0.00098 -0.00079 -0.00191 -0.00238 -0.00209 -0.00202 -0.00249 -0.00220 -0.00213 -0.00259 -0.00231 0.00017 -0.00039 -0.00013 -0.00032 -0.00088 -0.00062 -0.00018 -0.00074 -0.00048 0.00271 0.00269 -0.00062 0.00036 -0.00044 -0.00038 0.00042 -0.00042 -0.00040 -0.00037 -0.00029 -0.00042 -0.00038 -0.00042 -0.00030 -0.00050 -0.00047 -0.00052 -0.00045 -0.00018 0.00028 -0.00002 -0.00024 -0.00016 0.00035 -0.00019 0.00029 -0.00003 0.00008 -0.00045 0.00033 0.00086 -0.00089 -0.00080 0.00028 0.00069 -0.00018 0.00081 -0.00062 -0.00103 0.00085 0.00016 -0.00020 -0.00041 -0.00148 -0.00081 0.00084 0.00086 0.00068 -0.00032 -0.00156 -0.00076 0.00078 0.00084 0.00070 0.00212 0.00195 0.00140 0.00235 0.00218 0.00163 0.00179 0.00161 0.00106 -0.00317 -0.00350 -0.00228 -0.00311 -0.00343 -0.00222 -0.00292 -0.00324 -0.00202 0.00170 0.00288 0.00166 0.00200 0.00318 0.00196 0.00219 0.00337 0.00215 -0.00357 -0.00516 -0.00283 -0.00394 -0.00553 -0.00320 -0.00359 -0.00518 -0.00285 -0.00143 -0.00310 -0.00081 -0.00174 -0.00341 -0.00112 -0.00208 -0.00375 -0.00146 3.84914 3.84916 2.92379 2.93086 2.09612 2.09607 2.93085 2.09611 2.09607 2.89126 2.09084 2.09088 2.89126 2.09088 2.09084 2.08111 2.08110 2.08111 2.08111 1.95603 1.90713 1.90710 1.91532 1.91495 1.86084 1.95602 1.90716 1.90707 1.91514 1.91514 1.86084 1.93885 1.91505 1.91516 1.91309 1.91319 1.86712 1.93887 1.91505 1.91517 1.91316 1.91310 1.86711 1.94243 1.82402 1.82380 1.96874 1.96889 1.92520 1.94240 1.82392 1.82391 1.96884 1.96881 1.92520 3.14074 1.01407 -1.01585 1.01386 -1.11280 3.14046 -1.01607 3.14045 1.11053 -3.13995 1.02509 -1.02161 -1.01777 -3.13591 1.10057 1.02135 -1.09679 3.13969 3.14154 -1.02341 1.02329 -1.01956 1.09868 -3.13781 1.01956 3.13780 -1.09868 -3.13952 -1.09578 1.10011 -1.02023 1.02351 -3.06379 1.02417 3.06792 -1.01938 3.14145 -1.09807 1.09783 1.02210 3.06576 -1.02152 -1.02228 1.02138 -3.06590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000313 0.000081 0.008106 0.002377 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.742578e-06 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 6 7 7 8 8 7 8 4 5 9 10 6 11 12 7 13 14 8 15 16 17 18 19 20 2.0354 2.0355 1.5475 1.5508 1.1095 1.1094 1.5507 1.1094 1.1094 1.5302 1.1066 1.1067 1.5302 1.1067 1.1066 1.1015 1.1015 1.1016 1.1015 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 5 5 9 3 3 3 6 6 11 3 3 3 7 7 13 4 4 4 8 8 15 1 1 1 5 5 17 2 2 2 6 6 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 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 112.0827 109.2547 109.2697 109.7532 109.7277 106.5984 112.0828 109.2552 109.2688 109.7252 109.7555 106.599 111.0389 109.775 109.7764 109.596 109.5782 106.9884 111.0429 109.76 109.7899 109.5672 109.6034 106.9893 111.3163 104.5931 104.5427 112.7523 112.7594 110.2669 111.3096 104.5922 104.5454 112.7614 112.756 110.2656 -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|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 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 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 179.8292 57.9904 -58.2842 57.9552 -63.8836 179.8419 -58.3189 179.8423 63.5678 -179.7242 58.9335 -58.4033 -58.1358 -179.478 63.1852 58.6862 -62.6561 180.0072 179.8992 -58.802 58.535 -58.5312 62.7675 -179.8954 58.2913 179.59 -63.073 -179.6765 -62.4877 63.1939 -58.2293 58.9595 -175.3589 58.8863 176.0751 -58.2433 180.0734 -62.7375 62.947 58.6616 175.8506 -58.4648 -58.4531 58.736 -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 = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-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:3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:20BrBrCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 9.610451 0.000000 4.286763 5.388716 0.000000 5.390557 4.287703 1.531345 0.000000 2.872050 6.748527 1.532393 2.528069 0.000000 6.750268 2.872722 2.528000 1.532560 3.889951 0.000000 1.946448 7.930729 2.546406 3.896439 1.520737 5.073915 0.000000 7.931116 1.946624 3.895456 2.546977 5.072770 1.520732 6.400002 0.000000 4.614962 5.507778 1.096676 2.163172 2.162558 2.771513 2.784482 4.208188 0.000000 4.573811 5.416891 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7.093119 2.188811 2.803745 1.106669 4.246569 2.168200 5.232193 2.546459 3.104597 2.568988 3.126478 1.779004 0.000000 7.095202 3.098200 2.806625 2.188570 4.248379 1.106672 5.233627 2.168062 2.571838 3.131711 2.542981 3.104684 4.790291 4.443188 0.000000 7.095533 3.096750 2.804934 2.188888 4.249243 1.106583 5.235599 2.168461 3.123927 2.573427 3.104637 2.545848 4.448721 4.787053 1.779017 0.000000 2.546809 8.197254 2.843109 4.280426 2.204235 5.307365 1.101544 6.681865 3.174064 2.626995 4.805179 4.464172 2.538321 3.106067 5.498107 5.200389 0.000000 2.546043 8.199793 2.848867 4.281456 2.204304 5.309795 1.101519 6.682665 2.629392 3.189233 4.457157 4.810049 3.105876 2.533728 5.200948 5.504189 1.807581 0.000000 8.198034 2.546819 4.279998 2.845300 5.308182 2.204353 6.682514 1.101550 4.806295 4.459602 3.181865 2.626624 5.202852 5.498071 3.105955 2.537183 6.870408 7.103940 0.000000 8.199668 2.546100 4.282099 2.846885 5.309306 2.204259 6.682225 1.101513 4.461918 4.809114 2.629983 3.181672 5.504589 5.198875 2.534884 3.106017 7.102913 6.868794 1.807567 0.000000 9.8477932 0.1196681 0.1187689 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= 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 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= 2417 LenP2D= 8473. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 106 RedAO= T EigKep= 2.30D-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= 105 105 105 105 105 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -262.060934979485 -262.102622490378 -0.041687510892 -262.254314020262 -0.151691529885 -262.254472476085 -0.000158455822 -262.254963457825 -0.000490981740 -262.255031221554 -0.000067763729 -262.255032382892 -0.000001161337 -262.255032442496 -0.000000059604 -262.255032446596 -0.000000004101 -262.255032446685 -0.000000000089 -262.255032446686 -0.000000000001 -262.255032447 11 2.435035044615e+02 -1.236211584522e+03 4.108882645852e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17077448. 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. 3.29994379e-04 -9.16800235e-04 -1.10639403e-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 -0.022984765 -0.012626953 0.001157028 0.022890825 0.012640701 0.001085547 -0.003514850 -0.002576854 -0.000914616 0.003526354 0.002609577 0.000505197 -0.000497675 -0.003116121 0.000064720 0.000485201 0.003211066 0.000470934 0.017000068 0.010513126 -0.000825689 -0.016952006 -0.010511430 -0.001476084 0.001216564 0.005504607 -0.005720293 0.001614659 0.005146324 0.005812245 -0.001513107 -0.005222403 -0.005809233 -0.001333751 -0.005459462 0.005764287 -0.000835761 -0.003645168 0.005105054 -0.001069649 -0.003852480 -0.005067527 0.001327397 0.003698356 -0.005086307 0.000615502 0.003762781 0.005079621 0.000048911 0.003602022 0.004320023 -0.000692395 0.003351090 -0.004502467 -0.000191058 -0.003453906 0.004456977 0.000859536 -0.003574873 -0.004419418 0.022984765 0.006808949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -262.260776848108 -262.261014650190 -0.000237802082 -262.261014523912 0.000000126278 -262.261017726518 -0.000003202606 -262.261017878847 -0.000000152329 -262.261017915494 -0.000000036648 -262.261017916089 -0.000000000595 -262.261017916099 -0.000000000010 -262.261017916102 -0.000000000003 -262.261017916 9 2.430887378602e+02 -1.226417083828e+03 4.062292565180e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17076437. 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 -9.957265 -9.957259 -9.917104 -9.917099 -9.916055 -9.915975 -0.767870 -0.758226 -0.729852 -0.693822 -0.641780 -0.581619 -0.545348 -0.540775 -0.455923 -0.435234 -0.402316 -0.400334 -0.395838 -0.362677 -0.360682 -0.349072 -0.323441 -0.314063 -0.313953 -0.301471 -0.298914 -0.243306 -0.241039 -0.240825 -0.239789 -0.059990 -0.051813 0.035769 0.036807 0.038821 0.040071 0.041437 0.050125 0.081015 0.093877 0.106497 0.118347 0.125452 0.134321 0.146256 0.163042 0.163466 0.168672 0.169215 0.170907 0.171627 0.201650 0.214039 0.218933 0.222267 0.224724 0.281754 0.283421 0.287816 0.290519 0.301349 0.321410 0.327794 0.351385 0.379580 0.396030 0.401665 0.406871 0.433483 0.438383 0.451145 0.454930 0.458978 0.463256 0.478822 0.487396 0.491206 0.526630 0.648180 0.746501 0.838940 0.910449 0.930162 0.975075 0.978578 0.986395 0.987365 1.064481 1.082849 1.100473 1.114362 1.122486 1.130513 1.171576 1.174266 1.292592 1.455471 6.292064 6.766487 22.451633 22.522322 22.565146 22.609439 22.644619 22.655569 15.958494 15.958899 15.957441 15.957951 15.958992 15.957473 1.107165 0.911539 0.927416 1.061397 1.276731 1.374497 1.316309 1.177360 0.827668 0.889084 1.080702 1.054373 0.965367 1.089405 1.115663 1.046447 1.066763 1.080608 1.219418 1.025035 1.209315 0.735831 0.718338 0.721522 0.797165 1.303815 1.310767 0.344439 0.398270 0.280522 0.534411 0.252193 0.549642 0.908880 0.868989 0.580718 1.004083 1.120816 1.143109 0.810710 1.065671 1.107211 1.090077 1.049527 1.544311 1.074937 1.365573 1.238345 1.302692 1.659233 1.344167 1.098017 1.034274 1.645990 1.174136 1.185900 1.625013 1.265782 1.857071 1.393338 1.224709 1.380177 1.953903 1.636638 2.442751 1.029587 1.531839 2.535119 1.027433 1.897446 1.266870 1.063772 1.899966 1.487952 2.269326 3.088481 3.076575 3.124879 3.117762 2.395801 3.082735 3.094832 2.511932 2.711688 2.478348 2.511800 2.565977 2.532501 2.580471 2.820801 2.671828 2.772478 3.029609 3.149562 57.406265 57.406888 57.403098 57.394801 57.380277 57.369345 2.430887378602D+02 PT293S 2017-04-22T10:29:38.000+02:00 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 -0.001914 -0.001971 -0.377116 -0.376966 -0.313563 -0.313499 -0.741823 -0.741640 0.205604 0.203812 0.207932 0.201383 0.228604 0.229051 0.229883 0.227698 0.283504 0.283793 0.283594 0.283635 0.00000 -9.91598 -0.76787 -0.75823 -0.72985 -0.69382 -0.64178 -0.58162 -0.54535 -0.54078 -0.45592 -0.43523 -0.40232 -0.40033 -0.39584 -0.36268 -0.36068 -0.34907 -0.32344 -0.31406 -0.31395 -0.30147 -0.29891 -0.24331 -0.24104 -0.24082 -0.23979 -0.05999 -0.05181 0.03577 0.03681 0.03882 0.04007 0.04144 0.05012 0.08101 0.09388 0.10650 0.11835 0.12545 0.13432 0.14626 0.16304 0.16347 0.16867 0.16921 0.17091 0.17163 0.20165 0.21404 0.21893 0.22227 0.22472 0.28175 0.28342 0.28782 0.29052 0.30135 0.32141 0.32779 0.35138 0.37958 0.39603 0.40166 0.40687 0.43348 0.43838 0.45115 0.45493 0.45898 0.46326 0.47882 0.48740 0.49121 0.52663 0.64818 0.74650 0.83894 0.91045 0.93016 0.97508 0.97858 0.98640 0.98736 1.06448 1.08285 1.10047 1.11436 1.12249 1.13051 1.17158 1.17427 1.29259 1.45547 6.29206 6.76649 22.45163 22.52232 22.56515 22.60944 22.64462 22.65557 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 -9.95726 -9.95726 -9.91710 -9.91710 -9.91606 -9.91598 -0.76787 -0.75823 -0.72985 -0.69382 -0.64178 -0.58162 -0.54535 -0.54078 -0.45592 -0.43523 -0.40232 -0.40033 -0.39584 -0.36268 -0.36068 -0.34907 -0.32344 -0.31406 -0.31395 -0.30147 -0.29891 -0.24331 -0.24104 -0.24082 -0.23979 -0.05999 -0.05181 0.03577 0.03681 0.03882 0.04007 0.04144 0.05012 0.08101 0.09388 0.10650 0.11835 0.12545 0.13432 0.14626 0.16304 0.16347 0.16867 0.16921 0.17091 0.17163 0.20165 0.21404 0.21893 0.22227 0.22472 0.28175 0.28342 0.28782 0.29052 0.30135 0.32141 0.32779 0.35138 0.37958 0.39603 0.40166 0.40687 0.43348 0.43838 0.45115 0.45493 0.45898 0.46326 0.47882 0.48740 0.49121 0.52663 0.64818 0.74650 0.83894 0.91045 0.93016 0.97508 0.97858 0.98640 0.98736 1.06448 1.08285 1.10047 1.11436 1.12249 1.13051 1.17158 1.17427 1.29259 1.45547 6.29206 6.76649 22.45163 22.52232 22.56515 22.60944 22.64462 22.65557 -0.00012 0.00001 -0.00004 -0.00016 -0.00024 0.00005 0.20014 0.28562 0.29989 0.28479 0.22473 0.15622 0.07129 -0.00198 -0.00031 -0.00009 0.03297 0.07012 -0.00152 -0.05561 0.06573 -0.00075 -0.04107 -0.00021 0.00784 -0.00006 0.02472 0.00025 0.00000 0.00000 -0.00162 0.12335 -0.12644 -0.01313 -0.00748 0.00022 0.02086 0.00001 -0.02287 -0.03384 0.05599 -0.01918 -0.01917 -0.05225 0.00018 0.02707 0.00700 -0.00173 -0.01067 0.00007 0.02365 0.00031 0.00069 -0.00843 -0.05418 0.00334 0.00687 0.00007 -0.00050 -0.00746 -0.00008 0.03816 0.05301 0.00030 -0.04227 0.13042 -0.00084 0.12685 -0.02175 0.04609 -0.00812 0.00013 0.00979 -0.00422 0.00012 -0.03628 0.02945 -0.00024 0.05784 0.02749 -0.08985 0.02264 0.02576 0.04072 0.01610 -0.00168 -0.00719 -0.00085 0.00017 0.00034 0.00494 -0.00891 0.00042 -0.00031 -0.04783 -0.00549 0.06152 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0.96353 -0.28105 1.29162 -0.32270 0.18981 -0.13433 0.05580 -0.07880 0.09516 -0.09327 0.06662 0.01847 0.00391 -0.00030 -0.00022 0.00007 -0.00023 -0.00010 0.00006 0.03938 -0.04484 0.01566 0.02208 -0.06191 0.09384 -0.08664 0.03381 -0.07017 0.11208 -0.06403 -0.02817 -0.12279 -0.07784 0.01798 0.11255 0.06778 0.07839 -0.01821 -0.03420 0.03675 0.02869 0.05556 -0.05562 -0.02592 -0.00925 -0.01207 -0.01736 0.01314 -0.01308 -0.01668 0.01248 -0.01512 0.02553 0.00153 0.02150 -0.01893 -0.02181 -0.03022 -0.04343 -0.02921 -0.08891 0.05833 -0.09646 -0.06557 0.00012 -0.01308 -0.02572 -0.06309 -0.03399 -0.03112 0.06398 0.02295 0.04207 0.05797 -0.04845 -0.01017 -0.02360 0.02621 -0.01381 -0.02936 0.05885 0.05109 -0.03386 -0.00604 -0.01351 0.00761 0.01056 0.00126 -0.05380 -0.06388 -0.02761 -0.07859 0.04015 -0.19223 0.10706 -0.27697 0.18402 -0.00062 0.33476 0.33730 0.09687 0.64935 0.52494 0.66813 -0.49225 -0.04837 0.42191 0.18198 0.43198 0.28482 -0.18424 0.08034 -0.03175 0.01754 -0.01188 0.00702 -0.00363 0.00170 -0.00431 0.00328 0.00179 -0.00001 0.00047 -0.00023 -0.00040 -0.00705 0.00681 -0.00560 0.00697 -0.00976 0.01857 -0.02398 0.01345 -0.03159 0.04326 -0.03900 -0.00925 -0.05515 -0.06205 0.00532 0.06156 0.07436 0.08041 -0.02344 -0.03607 0.05522 0.03458 0.10490 -0.10113 -0.02915 -0.02534 -0.03095 -0.20247 0.08032 -0.18793 -0.25163 0.17499 -0.23341 0.14278 0.45006 0.48720 -0.30648 -0.18058 -0.32368 -0.65434 -0.56137 -0.97372 1.08169 -0.72994 -0.46947 -0.32700 -1.05862 -0.25054 -0.22056 -0.13419 -0.71345 0.64137 0.11565 0.09444 0.75765 -0.24315 0.04214 -0.97140 0.29374 0.15211 -0.93176 0.19113 0.35282 -0.40623 0.14491 -0.86394 0.12917 0.24456 -0.19145 -0.14233 -0.39370 -0.81757 0.06477 -0.48511 -0.21792 -0.51717 1.04553 -1.02864 0.35043 -0.78866 -0.71362 -0.47563 -1.35392 -1.06058 -0.76456 0.33650 -0.12199 -0.95579 0.00641 -1.31989 -0.32012 0.19242 -0.13695 0.05382 -0.07893 0.09522 -0.09381 0.06624 0.01842 0.00402 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 1.21335 0.76852 1.04458 1.24857 1.35911 0.29068 0.47162 0.56317 0.02802 0.02442 0.02914 1.21335 0.76852 1.04466 1.24848 1.35912 0.29076 0.47154 0.56318 0.02802 0.02442 0.02914 1.17431 0.81424 0.72467 0.62338 0.84615 0.88090 0.92345 0.04672 0.13738 0.19624 1.17431 0.81424 0.72467 0.62337 0.84616 0.88090 0.92345 0.04670 0.13738 0.19626 1.17430 0.81423 0.72657 0.60951 0.83896 0.88399 0.93797 0.01929 0.12150 0.18611 1.17430 0.81423 0.72657 0.60951 0.83896 0.88400 0.93797 0.01928 0.12151 0.18609 1.17448 0.81413 0.72853 0.81940 0.73934 0.86743 0.96763 0.10124 0.16957 0.31209 1.17448 0.81413 0.72853 0.81941 0.73936 0.86739 0.96764 0.10125 0.16955 0.31211 0.51269 0.28613 0.51272 0.28569 0.51270 0.28598 0.51271 0.28584 0.51140 0.26124 0.51141 0.26157 0.51140 0.26150 0.51141 0.26132 0.51110 0.21009 0.51110 0.20996 0.51109 0.21006 0.51110 0.20998 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 -0.041184 -0.041189 -0.367450 -0.367450 -0.312430 -0.312421 -0.693845 -0.693848 0.201185 0.201588 0.201320 0.201448 0.227361 0.227017 0.227101 0.227275 0.278813 0.278946 0.278851 0.278912 0.00000 9.07094958e-05 -1.77984764e-04 -2.78360207e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 -0.0005 -0.0071 0.0071 -103.2694 -68.0846 -68.7471 -6.1486 0.0574 -0.0038 -23.2357 11.9491 11.2866 -6.1486 0.0574 -0.0038 -0.0147 0.0246 5.7942 0.0011 0.0057 2.8685 -0.0073 0.0078 1.9353 0.2137 -6486.9673 -224.5220 -127.2154 -61.8599 2.6634 -88.6861 0.3686 2.5369 0.2025 -958.3507 -985.2911 -51.4435 -0.2303 0.6984 -36.2872 0 -262.2610179 4.347E-9 1.503E-4 -17.275155,8.8838515,8.3913035,-4.5713703,0.0426509,-0.0027941 C01 [X(C6H12Br2)] 0.0000907 -0.000178 -0.0027836 @ -0.000277556 -0.000143871 0.000010257 0.000277076 0.000136946 0.000020350 0.000369300 0.000048600 -0.000021100 -0.000379632 -0.000061949 -0.000027571 -0.000320616 0.000069990 -0.000062204 0.000329261 -0.000065136 -0.000075554 0.000371415 0.000253704 -0.000012044 -0.000366072 -0.000247558 -0.000004958 -0.000039367 -0.000120601 0.000088065 -0.000016519 -0.000084253 -0.000093304 0.000028469 0.000099315 0.000104382 0.000025234 0.000105380 -0.000081863 0.000094601 0.000039693 -0.000063393 0.000074397 0.000040482 0.000113338 -0.000087424 -0.000022982 0.000127831 -0.000080121 -0.000053282 -0.000053535 -0.000079956 -0.000116755 -0.000094444 -0.000014368 -0.000060936 0.000121959 0.000072474 0.000115802 -0.000104891 0.000019403 0.000067410 0.000108677 231.8721999999999 AuxInfo=1/0/N:3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:20BrBrCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000012368 EM64L-G09RevD.01 22-Apr-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:3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:20BrBrCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1340.inp" -scrdir="/scratch/" chk=000012368-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 000012368 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| 0.000425 0.000144 0.012060 0.004696 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.636771e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 314.8380606408 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:3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:20BrBrCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 9.846159 0.000000 4.378390 5.522677 0.000000 5.522819 4.378346 1.547533 0.000000 2.957854 6.894621 1.550755 2.569847 0.000000 6.894678 2.957761 2.569819 1.550719 3.952566 0.000000 2.035439 8.060163 2.539705 3.922318 1.530188 5.109495 0.000000 8.060355 2.035463 3.922340 2.539736 5.109565 1.530189 6.424543 0.000000 4.683597 5.596948 1.109450 2.181309 2.190585 2.792256 2.771532 4.210973 0.000000 4.681693 5.598928 1.109390 2.181458 2.190210 2.795371 2.775510 4.212032 1.778994 0.000000 5.597279 4.683449 2.181307 1.109440 2.792559 2.190184 4.209165 2.774295 2.534416 3.095738 0.000000 5.598977 4.681889 2.181459 1.109407 2.795105 2.190550 4.213814 2.772835 3.095750 2.532655 1.779005 0.000000 3.094645 7.097620 2.188727 2.807895 1.106581 4.251083 2.168363 5.237224 3.104779 2.542463 3.129222 2.576344 0.000000 3.100641 7.093119 2.188811 2.803746 1.106669 4.246569 2.168200 5.232193 2.546459 3.104598 2.568988 3.126478 1.779004 0.000000 7.095201 3.098200 2.806624 2.188570 4.248378 1.106671 5.233626 2.168062 2.571838 3.131711 2.542981 3.104683 4.790290 4.443187 0.000000 7.095533 3.096750 2.804934 2.188888 4.249244 1.106583 5.235599 2.168461 3.123927 2.573428 3.104638 2.545848 4.448721 4.787053 1.779017 0.000000 2.546809 8.197255 2.843109 4.280426 2.204236 5.307365 1.101544 6.681865 3.174064 2.626995 4.805179 4.464172 2.538321 3.106067 5.498106 5.200389 0.000000 2.546042 8.199793 2.848868 4.281455 2.204304 5.309795 1.101519 6.682665 2.629392 3.189233 4.457156 4.810049 3.105875 2.533727 5.200947 5.504189 1.807582 0.000000 8.198034 2.546819 4.279998 2.845300 5.308182 2.204354 6.682516 1.101550 4.806295 4.459603 3.181865 2.626624 5.202852 5.498071 3.105955 2.537183 6.870409 7.103941 0.000000 8.199668 2.546101 4.282099 2.846885 5.309306 2.204260 6.682226 1.101514 4.461919 4.809115 2.629984 3.181672 5.504589 5.198876 2.534884 3.106018 7.102914 6.868794 1.807567 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:3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:20BrBrCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 9.8477898 0.1196681 0.1187689 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= 2417 LenP2D= 8473. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 106 RedAO= T EigKep= 2.30D-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= 105 105 105 105 105 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -262.086185677878 -262.116229731793 -0.030044053915 -262.259816459916 -0.143586728123 -262.259875978882 -0.000059518966 -262.260926010402 -0.001050031520 -262.260993144264 -0.000067133862 -262.260995473383 -0.000002329119 -262.260995611246 -0.000000137863 -262.260995616021 -0.000000004775 -262.260995616123 -0.000000000102 -262.260995616121 0.000000000002 -262.260995616 11 2.430887681851e+02 -1.226417101546e+03 4.062292771038e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17076613. 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=17069769. 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= 1.66D+02 7.90D+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= 2.55D+01 1.42D+00. 60 vectors produced by pass 2 Test12= 3.69D-15 1.59D-09 XBig12= 1.23D-01 9.16D-02. 59 vectors produced by pass 3 Test12= 3.69D-15 1.59D-09 XBig12= 3.24D-05 1.25D-03. 24 vectors produced by pass 4 Test12= 3.69D-15 1.59D-09 XBig12= 3.86D-09 1.44D-05. 2 vectors produced by pass 5 Test12= 3.69D-15 1.59D-09 XBig12= 1.28D-13 5.90D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 267 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.853 -16.075 73.428 0.027 -0.013 60.336 210.783 -39.683 120.473 0.063 -0.032 99.061 (Enter /mnt/data/applications/G09/g09/l716.exe) PT416.900S 2017-04-22T10:31:34.000+02:00 -9.95726 -9.95726 -9.91710 -9.91710 -9.91605 -9.91597 -0.76787 -0.75822 -0.72985 -0.69382 -0.64178 -0.58162 -0.54535 -0.54078 -0.45592 -0.43523 -0.40231 -0.40033 -0.39584 -0.36268 -0.36068 -0.34907 -0.32344 -0.31406 -0.31395 -0.30147 -0.29891 -0.24331 -0.24104 -0.24082 -0.23979 -0.05999 -0.05181 0.03576 0.03680 0.03883 0.04007 0.04145 0.05012 0.08101 0.09387 0.10650 0.11835 0.12545 0.13433 0.14626 0.16304 0.16347 0.16867 0.16921 0.17091 0.17163 0.20165 0.21404 0.21893 0.22226 0.22472 0.28174 0.28342 0.28781 0.29051 0.30135 0.32141 0.32779 0.35138 0.37958 0.39603 0.40167 0.40687 0.43348 0.43838 0.45114 0.45492 0.45898 0.46325 0.47882 0.48739 0.49121 0.52663 0.64818 0.74650 0.83894 0.91045 0.93017 0.97508 0.97858 0.98640 0.98737 1.06448 1.08284 1.10047 1.11436 1.12248 1.13051 1.17158 1.17426 1.29260 1.45547 6.29208 6.76651 22.45164 22.52232 22.56515 22.60944 22.64462 22.65557 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 -0.041176 -0.041181 -0.367413 -0.367413 -0.312415 -0.312405 -0.693845 -0.693847 0.201169 0.201571 0.201303 0.201433 0.227350 0.227005 0.227090 0.227263 0.278810 0.278943 0.278848 0.278909 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 -0.041176 -0.041181 0.035327 0.035322 0.141941 0.141949 -0.136092 -0.136090 0.00000 8.25552619e-05 1.69784178e-04 2.78502883e-03 1.56853473e+02 -1.60747387e+01 7.34275244e+01 2.68071161e-02 -1.29315775e-02 6.03359140e+01 -0.0003 0.0000 0.0002 1.2352 4.7565 11.4687 26.4707 48.3614 68.4570 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 26.4706 48.3596 68.4568 90.3014 108.8649 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