Gaussian 09 GINC-KIMIK2062 CBGUSER 000143900 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 223.0735031999999 0 1 AuxInfo=1/0/N:5,6,9,10,7,8,11,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21BrSiFC3CCC3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s4;s7;s8;s1s9s10;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23188.inp" -scrdir="/scratch/" chk=000143900.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 000143900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 28 19 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 27.9769284 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 0 0 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 2 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 3 4 5 6 7 8 12 13 14 15 16 17 9 18 10 19 11 20 11 21 1.8898 1.6069 1.8637 1.8624 1.8623 1.3947 1.3949 1.0942 1.0942 1.0942 1.0942 1.0942 1.0942 1.3948 1.0877 1.395 1.0875 1.3949 1.087 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 7 2 2 2 12 12 13 2 2 2 15 15 16 4 4 9 4 4 10 7 7 11 8 8 11 1 1 9 2 2 2 2 2 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 5 6 5 6 6 7 8 8 12 13 14 13 14 14 15 16 17 16 17 17 9 18 18 10 19 19 11 20 20 11 21 21 9 10 10 108.2491 107.1647 107.1529 111.3339 111.4026 111.3047 120.0016 119.9899 120.0084 110.9368 110.7731 111.108 107.9211 108.0397 107.9309 110.9356 111.0815 110.7898 108.0353 107.9242 107.9439 119.997 121.4904 118.5126 119.9945 121.587 118.4185 120.0094 119.0959 120.8948 119.9966 119.0902 120.9132 120.0221 119.9838 119.9941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D46 D47 D48 3 3 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 4 4 18 18 4 4 19 19 7 7 20 20 8 8 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 7 8 7 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 9 18 9 18 10 19 10 19 11 20 11 20 11 21 11 21 1 10 1 10 1 9 1 9 177.5392 -2.3829 59.9976 -119.9244 -64.8941 115.1838 -61.1678 58.6668 178.6263 57.0285 176.8631 -63.1774 -178.0249 -58.1903 61.7692 60.9224 -178.8958 -58.9262 -57.3052 62.8766 -177.1538 177.7867 -62.0315 57.9381 -179.9172 0.0822 0.0048 -179.9957 179.9267 -0.0742 0.0046 -179.9962 -0.0095 -179.9984 179.9911 0.0021 -0.0095 179.9957 179.9914 -0.0035 -179.9811 0.0046 0.0076 179.9934 179.9906 0.0048 -0.0147 179.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 126 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 21 21 21 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= 4005 NPrTT= 19355 LenC2= 3845 LenP2D= 12975. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 8.39D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00897 0.01249 0.01266 0.01782 0.02153 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.03028 0.05931 0.06121 0.06127 0.06167 0.06918 0.09294 0.14208 0.15607 0.16000 0.16000 0.16000 0.16000 0.16001 0.16013 0.16057 0.16132 0.18512 0.19234 0.20280 0.20958 0.21761 0.21771 0.21996 0.22738 0.22878 0.24999 0.25866 0.32481 0.34330 0.34334 0.34335 0.34342 0.34387 0.34866 0.35099 0.35163 0.35284 0.36458 0.42228 0.42975 0.46290 0.46483 0.47055 0.54132 RFO step: Lambda=-6.52708903D-07. 1 2 3 0.00249853 0.00000367 0.00000000 0.00000295 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D46 D47 D48 3.71461 3.28151 3.59460 3.58000 3.58044 2.68529 2.68430 2.08603 2.08747 2.08941 2.08610 2.08925 2.08754 2.67244 2.07453 2.67263 2.07057 2.66429 2.06704 2.66280 2.06702 1.81036 1.86575 1.86153 1.96637 1.96803 1.97725 2.12428 2.09607 2.06284 1.93076 1.93564 1.94020 1.88650 1.88397 1.88479 1.93086 1.93999 1.93566 1.88357 1.88656 1.88523 2.11895 2.10728 2.05696 2.11745 2.08653 2.07921 2.07143 2.10566 2.10610 2.07337 2.10346 2.10635 2.07918 2.08167 2.12234 3.10602 -0.03619 1.09485 -2.04736 -1.17020 1.97078 -1.02171 1.07138 -3.11462 0.95581 3.04890 -1.13709 -3.06705 -0.97397 1.12322 1.01930 3.11163 -1.07395 -0.95660 1.13573 -3.04984 3.06711 -1.12375 0.97387 3.14020 -0.00236 -0.00079 3.13984 -3.14045 0.00363 0.00055 -3.13856 0.00028 3.14140 -3.14037 0.00074 0.00019 -3.14095 3.13931 -0.00183 3.14143 0.00049 0.00032 -3.14063 3.14152 -0.00072 -0.00053 3.14042 0.00007 -0.00034 0.00009 0.00008 0.00008 0.00006 0.00017 0.00005 0.00006 0.00002 0.00005 0.00002 0.00006 0.00004 0.00003 0.00002 0.00004 0.00007 0.00003 0.00011 0.00003 0.00004 -0.00004 -0.00003 -0.00002 -0.00001 0.00005 0.00015 -0.00008 -0.00008 0.00000 -0.00005 0.00008 0.00000 -0.00003 0.00000 0.00000 0.00009 -0.00006 -0.00003 0.00000 -0.00001 0.00005 -0.00002 -0.00003 0.00004 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00004 0.00001 0.00002 0.00005 0.00002 0.00004 -0.00001 0.00001 0.00002 -0.00004 -0.00002 0.00000 -0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00052 -0.00093 0.00051 0.00020 0.00020 -0.00016 0.00049 0.00027 0.00021 0.00003 0.00027 0.00003 0.00022 0.00014 0.00000 0.00009 0.00003 0.00018 0.00012 0.00026 0.00012 0.00028 -0.00110 -0.00117 0.00057 0.00067 0.00047 0.00166 -0.00133 -0.00033 -0.00008 -0.00042 0.00109 -0.00037 -0.00025 -0.00001 -0.00013 0.00123 -0.00047 -0.00023 -0.00040 -0.00003 0.00011 -0.00005 -0.00006 0.00008 0.00016 -0.00024 0.00050 -0.00033 -0.00017 0.00039 -0.00020 -0.00019 0.00040 0.00034 -0.00074 0.00051 0.00072 0.00139 0.00160 -0.00040 -0.00018 0.00154 0.00075 0.00119 0.00151 0.00073 0.00117 0.00340 0.00262 0.00306 -0.00105 -0.00062 -0.00015 -0.00104 -0.00061 -0.00014 -0.00288 -0.00245 -0.00199 0.00027 0.00032 0.00006 0.00010 -0.00022 -0.00022 -0.00002 -0.00001 -0.00002 0.00000 -0.00007 -0.00005 -0.00006 0.00000 -0.00006 0.00000 -0.00004 -0.00006 -0.00006 -0.00008 0.00008 0.00010 0.00002 0.00003 0.00038 -0.00019 -0.00013 0.00004 0.00002 0.00009 0.00003 -0.00010 -0.00003 -0.00004 -0.00010 -0.00003 -0.00004 -0.00009 0.00005 -0.00016 0.00004 -0.00004 0.00000 0.00005 0.00000 0.00000 -0.00009 -0.00003 -0.00003 -0.00001 0.00014 0.00007 -0.00007 0.00000 -0.00025 -0.00032 0.00031 0.00004 0.00012 0.00012 -0.00022 0.00031 -0.00036 0.00013 0.00003 0.00012 0.00007 0.00005 -0.00012 0.00003 0.00004 -0.00007 -0.00022 0.00009 0.00014 -0.00016 0.00006 0.00010 -0.00014 -0.00014 0.00028 0.00067 0.00061 0.00079 0.00072 0.00064 0.00057 0.00179 0.00146 0.00160 0.00172 0.00139 0.00153 0.00180 0.00147 0.00161 -0.00128 -0.00106 -0.00093 -0.00125 -0.00103 -0.00091 -0.00132 -0.00110 -0.00098 -0.00011 -0.00003 -0.00004 0.00004 0.00006 -0.00002 -0.00001 -0.00008 0.00003 0.00003 -0.00005 -0.00005 0.00007 -0.00005 0.00015 0.00002 0.00000 0.00004 0.00000 0.00004 -0.00005 -0.00009 0.00007 0.00004 -0.00014 -0.00112 0.00038 0.00024 0.00022 -0.00007 0.00053 0.00017 0.00018 0.00000 0.00017 0.00000 0.00018 0.00005 0.00005 -0.00007 0.00007 0.00014 0.00012 0.00031 0.00011 0.00028 -0.00119 -0.00119 0.00055 0.00066 0.00061 0.00173 -0.00140 -0.00033 -0.00032 -0.00074 0.00140 -0.00033 -0.00013 0.00011 -0.00035 0.00154 -0.00083 -0.00010 -0.00037 0.00009 0.00017 0.00000 -0.00018 0.00011 0.00020 -0.00031 0.00028 -0.00024 -0.00003 0.00023 -0.00014 -0.00009 0.00026 0.00020 -0.00046 0.00118 0.00133 0.00218 0.00232 0.00024 0.00039 0.00332 0.00221 0.00279 0.00323 0.00212 0.00270 0.00520 0.00409 0.00467 -0.00233 -0.00168 -0.00109 -0.00229 -0.00164 -0.00105 -0.00421 -0.00356 -0.00297 0.00016 0.00029 0.00002 0.00014 -0.00016 -0.00024 -0.00002 -0.00010 0.00000 0.00003 -0.00012 -0.00009 0.00001 -0.00005 0.00008 0.00002 -0.00003 -0.00002 -0.00006 -0.00004 0.00003 0.00001 0.00009 0.00007 3.71447 3.28039 3.59498 3.58023 3.58066 2.68522 2.68483 2.08620 2.08765 2.08941 2.08627 2.08925 2.08773 2.67249 2.07458 2.67256 2.07064 2.66444 2.06716 2.66311 2.06713 1.81063 1.86456 1.86034 1.96692 1.96868 1.97786 2.12601 2.09468 2.06250 1.93044 1.93491 1.94160 1.88616 1.88384 1.88490 1.93051 1.94153 1.93482 1.88346 1.88619 1.88532 2.11913 2.10728 2.05678 2.11756 2.08673 2.07890 2.07171 2.10541 2.10607 2.07360 2.10333 2.10626 2.07944 2.08187 2.12188 3.10720 -0.03486 1.09702 -2.04504 -1.16996 1.97116 -1.01839 1.07359 -3.11184 0.95905 3.05103 -1.13440 -3.06185 -0.96987 1.12789 1.01698 3.10995 -1.07503 -0.95889 1.13409 -3.05090 3.06291 -1.12731 0.97090 3.14036 -0.00207 -0.00077 3.13998 -3.14062 0.00339 0.00052 -3.13866 0.00028 3.14143 -3.14049 0.00065 0.00020 -3.14100 3.13939 -0.00181 3.14140 0.00047 0.00025 -3.14067 3.14155 -0.00071 -0.00044 3.14049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000336 0.000053 0.009625 0.002498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.014413e-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 R20 R21 1 2 2 2 2 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 3 4 5 6 7 8 12 13 14 15 16 17 9 18 10 19 11 20 11 21 1.9657 1.7365 1.9022 1.8945 1.8947 1.421 1.4205 1.1039 1.1046 1.1057 1.1039 1.1056 1.1047 1.4142 1.0978 1.4143 1.0957 1.4099 1.0938 1.4091 1.0938 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 3 3 4 4 5 2 2 7 2 2 2 12 12 13 2 2 2 15 15 16 4 4 9 4 4 10 7 7 11 8 8 11 1 1 9 2 2 2 2 2 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 5 6 5 6 6 7 8 8 12 13 14 13 14 14 15 16 17 16 17 17 9 18 18 10 19 19 11 20 20 11 21 21 9 10 10 103.7259 106.8996 106.6578 112.6649 112.7596 113.2879 121.7121 120.0961 118.1918 110.6245 110.9042 111.1653 108.0883 107.9437 107.9904 110.6302 111.1531 110.9049 107.9204 108.0921 108.0158 121.407 120.7381 117.8549 121.3209 119.5493 119.1297 118.6842 120.6452 120.6706 118.7952 120.5196 120.6852 119.1282 119.2709 121.601 -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 = -0.0001|-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 = -0.0001|-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 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 D46 D47 3 3 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 4 4 18 18 4 4 19 19 7 7 20 20 8 8 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 7 8 7 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 9 18 9 18 10 19 10 19 11 20 11 20 11 21 11 21 1 10 1 10 1 9 1 177.9619 -2.0735 62.73 -117.3053 -67.0475 112.9171 -58.5399 61.3853 -178.4547 54.7642 174.6894 -65.1507 -175.7293 -55.8041 64.3559 58.4017 178.283 -61.5325 -54.8089 65.0724 -174.7432 175.7326 -64.3861 55.7984 179.9203 -0.135 -0.045 179.8997 -179.9346 0.2078 0.0313 -179.8263 0.0161 179.9889 -179.9302 0.0427 0.0109 -179.9631 179.869 -0.1049 179.9909 0.0282 0.018 -179.9447 179.9959 -0.0414 -0.0302 -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|-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 0 223.0735031999999 AuxInfo=1/0/N:5,6,9,10,7,8,11,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21BrSiFC3CCC3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s4;s7;s8;s1s9s10;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.543209 0.000000 7.209529 1.606850 0.000000 4.679518 1.863691 2.816180 0.000000 7.425268 1.862379 2.795845 3.076889 0.000000 7.429166 1.862320 2.795585 3.078098 3.075220 0.000000 4.161499 2.831636 4.106168 1.394745 3.586307 3.631834 0.000000 4.161269 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0.18019 0.02658 -0.14405 -0.72299 0.72115 0.84461 -0.69476 0.09553 0.00033 -0.00295 -0.00657 0.00948 0.09471 0.01884 0.00984 -0.01022 -0.00026 -0.00214 0.00174 -0.00327 -0.01599 -0.00271 0.00098 -0.00012 -0.00016 0.00274 -0.00163 -0.00022 0.00161 0.00183 -0.00102 -0.00020 -0.00023 -0.00145 -0.00120 -0.00184 0.00008 -0.00197 0.00331 -0.01536 -0.01215 0.00390 -0.00398 0.00020 0.00372 0.00545 0.02782 -0.00721 0.02050 -0.09639 -0.11167 0.02913 0.03424 -0.00952 -0.00193 0.03491 -0.00013 0.01255 -0.00236 -0.08736 -0.11264 0.00089 0.00379 0.05382 -0.02889 -0.00020 0.00007 0.00055 0.00083 -0.16546 0.01825 -0.25534 0.00003 0.03770 0.10073 -0.00336 0.21964 -0.01185 -0.38206 0.07887 -0.09111 -0.23021 0.10040 -0.65118 -0.40773 -0.01019 -0.02919 -0.54253 0.50655 -0.57396 -0.74226 0.23632 -0.02323 0.05810 0.17053 0.15622 -1.44228 0.02515 0.22859 -0.07921 1.34393 -0.06973 0.91691 0.84777 0.44389 2.34110 -0.59911 -1.08941 -0.21971 0.20680 0.97817 -0.49069 0.11257 0.11104 0.27727 0.02343 -0.44166 -0.03513 -1.15658 0.42704 2.91724 1.94328 -0.01389 0.56590 -1.01384 -0.51973 -0.10676 0.00415 -0.23483 0.49123 -0.41398 -0.05672 -0.51964 -0.15452 -2.38138 0.04513 -0.06816 0.45606 0.03550 -0.68450 -0.06915 0.40096 1.84077 -1.98763 -2.81595 2.38061 -0.43141 -0.00090 0.16385 -0.00724 0.09176 -0.81779 -0.06159 -0.10957 0.13797 0.00288 0.01412 -0.01465 0.02445 0.07986 0.01352 0.02263 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 21 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S 1.21244 0.79209 0.94055 1.37928 1.35632 0.15553 0.53083 0.54559 0.00908 0.02747 0.01934 0.74955 1.22055 0.89626 1.08443 0.83759 0.16678 1.97735 1.96997 1.97910 0.00885 0.01315 0.00803 0.47133 0.35178 0.49000 0.11002 0.08934 0.15194 1.13085 0.86159 1.00159 0.95601 1.34733 1.25481 1.36619 0.52953 0.46336 0.53615 1.17429 0.81405 0.72904 0.61787 0.97641 0.91255 0.76044 0.07455 -0.07292 0.24151 1.17409 0.81443 0.70519 0.82194 0.92535 0.92505 0.94457 0.24066 0.25085 0.26105 1.17409 0.81442 0.70528 0.82164 0.92521 0.92263 0.94690 0.23947 0.24892 0.26297 1.17437 0.81401 0.75508 0.51379 0.92135 0.94507 0.76112 0.01951 0.15989 0.23312 1.17438 0.81401 0.75603 0.52569 0.92102 0.95428 0.74913 -0.00089 0.17390 0.22731 1.17436 0.81402 0.75509 0.50593 0.92697 0.93451 0.76988 -0.00874 0.09307 0.21753 1.17436 0.81402 0.75578 0.50447 0.93027 0.93325 0.76685 -0.01181 0.08744 0.21807 1.17444 0.81399 0.74766 0.66496 0.78909 0.96038 0.82100 -0.07107 0.06218 0.27583 0.50471 0.23401 0.50487 0.24049 0.50621 0.25109 0.50475 0.23440 0.50606 0.25033 0.50492 0.24076 0.52143 0.23950 0.51740 0.21493 0.51676 0.23086 0.51653 0.22957 -1.0213 2.0230 0.1136 2.2690 -86.4573 -77.8705 -83.4631 -6.4494 -0.3355 -0.1344 -3.8604 4.7265 -0.8661 -6.4494 -0.3355 -0.1344 -72.0918 -4.8490 -1.0892 -1.7480 12.4017 0.6430 -25.1856 -7.1724 0.5710 0.7551 -3529.2509 -457.2049 -345.3877 -15.9146 -0.4842 8.6841 2.1008 2.9151 0.7972 -701.7115 -672.7328 -148.4677 -0.9747 -1.4756 18.1349 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.0735031999999 AuxInfo=1/0/N:5,6,9,10,7,8,11,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21BrSiFC3CCC3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s4;s7;s8;s1s9s10;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.699255 0.000000 7.293684 1.736502 0.000000 4.797199 1.902182 2.863783 0.000000 7.639980 1.894453 2.918392 3.159822 0.000000 7.639524 1.894689 2.914027 3.161756 3.164957 0.000000 4.245377 2.911905 4.213492 1.420996 3.741581 3.782242 0.000000 4.247122 2.888923 3.061404 1.420473 4.209886 4.176212 2.438060 0.000000 2.923990 4.237165 5.326168 2.472567 5.055276 5.085051 1.414192 2.829374 0.000000 2.925411 4.220666 4.461365 2.471158 5.413731 5.386877 2.827326 1.414296 2.460759 0.000000 1.965686 4.733586 5.402899 2.831513 5.742718 5.742766 2.429348 2.430151 1.409883 1.409094 0.000000 7.459647 2.506144 3.132030 3.339730 1.103881 4.108196 3.966410 4.140396 5.113974 5.250714 5.643576 0.000000 8.706794 2.510490 3.160106 4.108895 1.104643 3.361899 4.773077 5.093509 6.119516 6.374483 6.789592 1.787732 0.000000 7.612398 2.514765 3.883325 3.432737 1.105671 3.434666 3.581547 4.671080 4.868723 5.724850 5.785293 1.786927 1.788072 0.000000 7.458887 2.506461 3.125728 3.342592 4.108238 1.103915 4.026226 4.086743 5.159886 5.207350 5.643630 4.947573 4.353970 4.441118 0.000000 7.611356 2.514753 3.879695 3.434162 3.434737 1.105584 3.625883 4.638577 4.900838 5.697512 5.784799 4.441090 3.720498 3.341204 1.786620 0.000000 8.706448 2.510741 3.156150 4.110457 3.361932 1.104681 4.805264 5.065613 6.144337 6.351619 6.789692 4.353963 3.185572 3.720280 1.787835 1.788322 0.000000 5.081371 3.057338 4.635155 2.195225 3.544027 3.620771 1.097792 3.443778 2.157739 3.924790 3.413623 3.953563 4.518831 3.088918 4.060792 3.181113 4.579674 0.000000 5.095406 2.995845 2.521283 2.180241 4.364588 4.307654 3.434082 1.095697 3.925045 2.170133 3.420921 4.242505 5.085625 5.045204 4.150561 4.992850 5.036623 4.357362 0.000000 3.025941 5.096619 6.325860 3.463436 5.735479 5.781586 2.184803 3.923202 1.093831 3.450702 2.181185 5.826093 6.798015 5.361631 5.896868 5.413176 6.837242 2.484841 5.018865 0.000000 3.028964 5.071981 5.003941 3.461424 6.287203 6.246121 3.921143 2.183550 3.450913 1.093819 2.180618 6.037003 7.200126 6.692207 5.969961 6.650938 7.164130 5.018567 2.503190 4.352974 0.000000 2.0342205 0.2364258 0.2276772 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= 138 138 138 138 138 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4005 NPrTT= 19355 LenC2= 3829 LenP2D= 12843. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 9.84D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 138 138 138 138 138 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -712.636366319092 -712.735299415653 -0.098933096562 -712.934048604363 -0.198749188710 -712.933770456111 0.000278148252 -712.936301573530 -0.002531117418 -712.936501784688 -0.000200211158 -712.936527970556 -0.000026185867 -712.936529076566 -0.000001106010 -712.936529206939 -0.000000130374 -712.936529213938 -0.000000006998 -712.936529218011 -0.000000004074 -712.936529218120 -0.000000000109 -712.936529218140 -0.000000000020 -712.936529218 13 7.017726608942e+02 -2.974989313675e+03 9.094103193867e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791468. IVT= 78223 IEndB= 78223 NGot= 402653184 MDV= 355233647 LenX= 355233647 LenY= 355213885 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.01795380e-01 7.95900620e-01 4.46778197e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 14 9 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.026709050 0.000432630 -0.000008401 0.013155957 0.064462881 0.003269168 -0.019940953 -0.073309349 -0.003767535 -0.021192542 -0.004137417 -0.000303164 -0.001415159 0.001466301 -0.004396320 -0.001546620 0.000977460 0.004577916 0.002848475 0.006209788 0.000131695 0.003882410 -0.007787175 0.000066111 0.007155154 0.015857506 0.000232940 0.008217648 -0.014068959 -0.000140805 -0.012350498 -0.000883792 0.000004706 0.002026324 -0.002008114 -0.006097869 -0.007128410 0.000048003 -0.000598468 0.001561162 0.007032233 -0.000975108 0.002001814 -0.002622949 0.005920724 0.001656171 0.006823182 0.001687116 -0.007178314 -0.000015785 0.000589521 -0.003152431 0.005370151 -0.000019107 -0.004313297 -0.003925907 -0.000162443 0.004464277 0.003854098 0.000030988 0.004539783 -0.003774787 -0.000041662 0.073309349 0.014163834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -712.951903763332 -712.951934318570 -0.000030555238 -712.951931317305 0.000003001265 -712.951935607804 -0.000004290499 -712.951935691462 -0.000000083658 -712.951935699453 -0.000000007991 -712.951935700304 -0.000000000851 -712.951935700328 -0.000000000024 -712.951935700343 -0.000000000015 -712.951935700 9 7.009243594237e+02 -2.944769056301e+03 8.948395019618e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791468. IVT= 78223 IEndB= 78223 NGot= 402653184 MDV= 355233647 LenX= 355233647 LenY= 355213885 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.44225 0.05071 -0.32480 0.00486 -0.14903 0.49337 -2.32745 -0.05325 -0.02622 0.88905 -0.04157 -0.61462 0.19629 0.12060 -1.35277 -2.24737 -2.74633 2.43281 -0.50125 0.00075 0.12190 0.06391 0.07717 -0.76640 -0.06861 -0.09875 0.13936 0.00263 0.01903 -0.00855 0.03355 0.09066 0.01696 0.02030 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 21 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S 1.21434 0.78322 0.92991 1.37421 1.35510 0.17364 0.54403 0.55778 0.00878 0.02800 0.02099 0.74957 1.22052 0.89675 1.08443 0.84315 0.21073 1.97613 1.96689 1.97828 0.00947 0.01393 0.00853 0.45943 0.33373 0.48030 0.11775 0.09091 0.15858 1.13094 0.86154 1.00643 0.95894 1.35215 1.21003 1.36424 0.54129 0.49317 0.54302 1.17438 0.81410 0.72913 0.64511 0.95073 0.89890 0.75600 0.09087 -0.04604 0.24626 1.17414 0.81446 0.70403 0.83429 0.92058 0.91583 0.92950 0.24231 0.24710 0.26163 1.17414 0.81446 0.70412 0.83394 0.92035 0.91516 0.93009 0.24145 0.24542 0.26323 1.17442 0.81405 0.75473 0.53800 0.90854 0.93609 0.75375 0.00552 0.15711 0.24234 1.17443 0.81405 0.75712 0.54466 0.91136 0.94662 0.73828 -0.01084 0.16502 0.23058 1.17440 0.81407 0.75561 0.52035 0.91680 0.92682 0.76831 -0.00187 0.08899 0.22407 1.17440 0.81406 0.75584 0.52288 0.91817 0.92846 0.76500 -0.01394 0.09439 0.22460 1.17456 0.81399 0.75105 0.66783 0.75411 0.95070 0.81078 -0.01737 0.02624 0.26899 0.50053 0.23601 0.50072 0.24466 0.50143 0.25784 0.50056 0.23635 0.50139 0.25748 0.50075 0.24491 0.51695 0.25354 0.51228 0.21732 0.51231 0.23458 0.51193 0.23376 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Si F C C C C C C C C H H H H H H H H H H 0.009995 1.400903 -0.461762 -0.259442 -1.043880 -1.042366 -0.284548 -0.271284 -0.187551 -0.183860 -0.200887 0.263460 0.254620 0.240723 0.263092 0.241130 0.254343 0.229507 0.270394 0.253103 0.254309 0.00000 -5.89900681e-01 1.01907519e+00 4.93010749e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4994 2.5902 0.1253 2.9955 -86.7443 -78.4855 -83.4697 -7.6233 -0.3720 -0.1396 -3.8445 4.4144 -0.5699 -7.6233 -0.3720 -0.1396 -90.4787 -1.3919 -1.1765 -2.0836 16.3109 0.6360 -30.1334 -6.1479 0.4474 0.8981 -3714.1490 -475.2579 -357.5417 -7.4770 -0.5849 18.3162 1.7915 2.6922 0.4624 -734.7883 -703.3608 -153.3377 -1.1495 -1.3610 21.0193 0 -712.9519357 5.779E-9 8.923E-5 -2.8582732,3.2819667,-0.4236935,-5.6677261,-0.2765665,-0.103768 C01 [X(C8H10Br1F1Si1)] -0.5899007 1.0190752 0.0493011 @ 0.000069562 0.000004529 0.000001377 -0.000078367 -0.000462046 -0.000012981 0.000050937 0.000331028 0.000015539 -0.000131399 0.000257969 0.000005904 0.000034185 0.000041956 -0.000001980 0.000033912 0.000054029 -0.000004393 0.000086340 -0.000056435 0.000006580 0.000072634 -0.000071185 -0.000011324 -0.000037183 0.000035170 0.000000919 -0.000080917 -0.000076815 -0.000002405 0.000078320 0.000039532 0.000003886 -0.000018561 -0.000045900 -0.000043589 -0.000056231 -0.000011579 0.000024871 0.000012939 0.000013095 -0.000063430 -0.000014052 -0.000044315 0.000039151 0.000001312 0.000011216 0.000059791 -0.000056799 -0.000019165 -0.000025800 -0.000010277 0.000031573 0.000002235 0.000006867 -0.000044112 0.000001369 0.000013763 0.000033566 0.000001363 0.000023015 -0.000022111 0.000002918 223.0735031999999 AuxInfo=1/0/N:5,6,9,10,7,8,11,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21BrSiFC3CCC3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s4;s7;s8;s1s9s10;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000143900 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H10BrFSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.0735031999999 0 1 AuxInfo=1/0/N:5,6,9,10,7,8,11,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21BrSiFC3CCC3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s4;s7;s8;s1s9s10;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23616.inp" -scrdir="/scratch/" chk=000143900-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 000143900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 28 19 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 27.9769284 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 0 0 0 0 0 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 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| 0.000485 0.000092 0.068474 0.020436 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.743967e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 636.0532361982 139 311 139 44 44 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 21 21 21 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 0 223.0735031999999 AuxInfo=1/0/N:5,6,9,10,7,8,11,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21BrSiFC3CCC3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s4;s7;s8;s1s9s10;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.699256 0.000000 7.293684 1.736502 0.000000 4.797199 1.902182 2.863784 0.000000 7.639980 1.894453 2.918392 3.159822 0.000000 7.639524 1.894688 2.914026 3.161756 3.164957 0.000000 4.245378 2.911905 4.213492 1.420995 3.741581 3.782242 0.000000 4.247122 2.888924 3.061404 1.420473 4.209886 4.176212 2.438060 0.000000 2.923990 4.237166 5.326169 2.472567 5.055277 5.085051 1.414193 2.829374 0.000000 2.925411 4.220666 4.461365 2.471158 5.413731 5.386876 2.827326 1.414295 2.460759 0.000000 1.965686 4.733586 5.402899 2.831513 5.742718 5.742766 2.429348 2.430151 1.409884 1.409093 0.000000 7.459647 2.506145 3.132031 3.339731 1.103880 4.108196 3.966411 4.140397 5.113975 5.250714 5.643577 0.000000 8.706794 2.510491 3.160107 4.108895 1.104643 3.361899 4.773077 5.093510 6.119516 6.374483 6.789592 1.787732 0.000000 7.612399 2.514766 3.883326 3.432738 1.105671 3.434667 3.581547 4.671081 4.868724 5.724850 5.785294 1.786927 1.788072 0.000000 7.458887 2.506461 3.125728 3.342593 4.108238 1.103915 4.026225 4.086743 5.159886 5.207349 5.643630 4.947573 4.353970 4.441119 0.000000 7.611357 2.514753 3.879695 3.434162 3.434738 1.105584 3.625883 4.638578 4.900839 5.697512 5.784800 4.441091 3.720498 3.341204 1.786620 0.000000 8.706448 2.510741 3.156149 4.110457 3.361932 1.104681 4.805264 5.065613 6.144338 6.351619 6.789692 4.353962 3.185572 3.720280 1.787835 1.788322 0.000000 5.081371 3.057339 4.635155 2.195224 3.544028 3.620771 1.097792 3.443778 2.157740 3.924789 3.413624 3.953563 4.518831 3.088919 4.060792 3.181113 4.579674 0.000000 5.095406 2.995845 2.521283 2.180241 4.364588 4.307653 3.434082 1.095697 3.925046 2.170133 3.420921 4.242506 5.085625 5.045204 4.150561 4.992850 5.036623 4.357363 0.000000 3.025941 5.096620 6.325861 3.463436 5.735479 5.781586 2.184803 3.923202 1.093830 3.450702 2.181185 5.826093 6.798015 5.361631 5.896868 5.413177 6.837243 2.484841 5.018866 0.000000 3.028964 5.071981 5.003940 3.461424 6.287202 6.246121 3.921143 2.183550 3.450913 1.093819 2.180617 6.037004 7.200126 6.692207 5.969961 6.650938 7.164130 5.018567 2.503190 4.352974 0.000000 C8H10BrFSi 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 0 223.0735031999999 AuxInfo=1/0/N:5,6,9,10,7,8,11,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21BrSiFC3CCC3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s4;s7;s8;s1s9s10;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 2.0342203 0.2364258 0.2276772 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= 4005 NPrTT= 19355 LenC2= 3829 LenP2D= 12843. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 9.84D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 138 138 138 138 138 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -712.671559271322 -712.754408260140 -0.082848988819 -712.945021119237 -0.190612859096 -712.946393048713 -0.001371929476 -712.951748488436 -0.005355439723 -712.951907828143 -0.000159339707 -712.951938415273 -0.000030587131 -712.951940547307 -0.000002132034 -712.951940791275 -0.000000243968 -712.951940818199 -0.000000026924 -712.951940825127 -0.000000006928 -712.951940825291 -0.000000000163 -712.951940825313 -0.000000000022 -712.951940825312 0.000000000001 -712.951940825 14 7.009243229969e+02 -2.944768944723e+03 8.948394447029e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=48791696. IVT= 78451 IEndB= 78451 NGot= 402653184 MDV= 355233419 LenX= 355233419 LenY= 355213657 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652831 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=48719687. 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 64 vectors produced by pass 0 Test12= 6.33D-15 1.52D-09 XBig12= 2.99D+02 1.10D+01. AX will form 64 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.33D-15 1.52D-09 XBig12= 5.19D+01 1.85D+00. 63 vectors produced by pass 2 Test12= 6.33D-15 1.52D-09 XBig12= 6.63D-01 2.00D-01. 63 vectors produced by pass 3 Test12= 6.33D-15 1.52D-09 XBig12= 5.06D-04 3.87D-03. 42 vectors produced by pass 4 Test12= 6.33D-15 1.52D-09 XBig12= 8.17D-08 4.91D-05. 8 vectors produced by pass 5 Test12= 6.33D-15 1.52D-09 XBig12= 7.73D-12 3.76D-07. 2 vectors produced by pass 6 Test12= 6.33D-15 1.52D-09 XBig12= 1.63D-15 8.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 305 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.830 -5.207 107.150 0.274 -0.126 74.163 299.969 -3.001 217.068 0.145 -1.374 107.101 (Enter /mnt/data/applications/G09/g09/l716.exe) PT669.400S 2017-07-19T06:54:51.000+02:00 -65.49541 -24.22950 -9.97169 -9.93064 -9.92963 -9.92758 -9.92451 -9.91598 -9.89013 -9.88988 -5.11415 -3.52808 -3.52307 -3.52259 -1.03448 -0.80540 -0.75260 -0.69622 -0.67844 -0.65228 -0.63203 -0.56758 -0.54970 -0.48633 -0.44193 -0.42682 -0.41727 -0.39478 -0.38850 -0.38127 -0.37313 -0.36641 -0.35672 -0.35210 -0.34428 -0.33134 -0.32495 -0.31900 -0.28899 -0.27679 -0.27479 -0.25847 -0.24595 -0.22588 -0.06303 -0.05774 -0.05095 0.00907 0.04035 0.04251 0.04632 0.05628 0.06967 0.07149 0.09235 0.10556 0.10984 0.12880 0.14511 0.14618 0.15617 0.16409 0.17758 0.18883 0.19229 0.19758 0.20104 0.22970 0.24044 0.25054 0.26597 0.27057 0.28406 0.28684 0.30074 0.31801 0.32328 0.33933 0.35002 0.35243 0.36611 0.37055 0.38864 0.39799 0.40389 0.40492 0.41166 0.41737 0.43327 0.43734 0.44551 0.45966 0.49315 0.50239 0.52096 0.54770 0.59622 0.60966 0.65578 0.68648 0.71365 0.74574 0.77632 0.86360 0.87832 0.88932 0.90370 0.93444 0.94624 0.96191 0.96562 1.00160 1.03054 1.03503 1.04905 1.07441 1.09602 1.12967 1.14165 1.15617 1.22137 1.31060 1.42717 1.78205 4.93531 4.97420 5.02895 5.55330 7.44712 22.30047 22.51012 22.54534 22.57981 22.58263 22.62832 22.67123 22.76097 52.94727 142.90011 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 21 Br Si F C C C C C C C C H H H H H H H H H H 0.009997 1.400886 -0.461758 -0.259513 -1.043875 -1.042359 -0.284580 -0.271197 -0.187540 -0.183865 -0.200885 0.263461 0.254622 0.240723 0.263094 0.241130 0.254344 0.229510 0.270392 0.253101 0.254313 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br Si F C C C C C C C C 0.009997 1.400886 -0.461758 -0.259513 -0.285070 -0.283791 -0.055070 -0.000805 0.065561 0.070448 -0.200885 0.00000 6.00074060e-01 -1.01309534e+00 5.00427424e-02 1.87829778e+02 -5.20712857e+00 1.07150398e+02 2.74139543e-01 -1.25804189e-01 7.41630669e+01 -10.8864 -1.6352 -0.0008 0.0008 0.0011 5.7408 18.4170 52.4373 83.3078 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 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