Gaussian 09 GINC-KIMIK2023 CBGUSER 000291966 EM64L-G09RevD.01 10-Apr-2018 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:3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3/rA:16BrBrCCCCC3C3HHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16525.inp" -scrdir="/scratch/" chk=000291966.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 79 12 12 12 12 12 12 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 3 3 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 4 5 9 10 6 11 12 7 13 14 8 15 16 8 1.9134 1.9134 1.5322 1.5371 1.1063 1.1082 1.5371 1.1063 1.1082 1.4974 1.1129 1.1114 1.4974 1.1129 1.1115 1.3364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 5 2 2 6 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 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 8 8 6 7 7 111.0939 110.3029 109.8337 109.7298 109.6596 106.0969 111.0948 110.3025 109.8337 109.7293 109.6597 106.0968 111.8569 110.2989 109.4592 108.763 110.6788 105.5964 111.8587 110.2985 109.4586 108.7634 110.6773 105.5968 114.0906 122.122 123.7729 114.0895 122.1215 123.7743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 13 13 14 14 4 4 15 15 16 16 1 1 5 5 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 6 6 6 6 6 6 7 7 7 7 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 8 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 8 1 8 1 8 2 7 2 7 2 7 2 6 2 6 -59.8198 178.2755 61.6787 178.2752 56.3704 -60.2264 61.678 -60.2267 -176.8235 44.162 -77.0286 167.204 166.4003 45.2096 -70.5578 -77.4376 161.3717 45.6044 44.1507 -77.0413 167.1915 166.3887 45.1966 -70.5706 -77.4495 161.3585 45.5913 165.8424 -15.5235 -72.0824 106.5516 43.4946 -137.8713 165.856 -15.5117 -72.068 106.5643 43.5089 -137.8588 -1.9595 179.5148 179.513 0.9873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 9207 LenC2= 1945 LenP2D= 7329. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 98 RedAO= T EigKep= 2.19D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00536 0.00589 0.00988 0.01435 0.01876 0.03021 0.03103 0.04221 0.04274 0.04886 0.05156 0.05720 0.05810 0.07433 0.07988 0.08044 0.09374 0.09437 0.09456 0.11659 0.12150 0.17612 0.18256 0.18686 0.19732 0.24328 0.24999 0.27306 0.27872 0.28106 0.29097 0.31061 0.31855 0.32300 0.32376 0.32447 0.32460 0.32794 0.32867 0.32999 0.33000 0.59590 RFO step: Lambda=-4.54221187D-07. 1 2 3 0.00190505 0.00000232 0.00000000 0.00000213 0.00000137 0.00000137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 3.71383 3.71383 2.91470 2.92670 2.08960 2.09286 2.92671 2.08960 2.09286 2.87235 2.09587 2.08976 2.87235 2.09587 2.08976 2.56337 1.93385 1.93410 1.90936 1.90533 1.90927 1.87074 1.93386 1.93410 1.90935 1.90533 1.90927 1.87074 1.95121 1.93074 1.92298 1.89701 1.90255 1.85664 1.95122 1.93074 1.92298 1.89700 1.90254 1.85663 1.98324 2.14592 2.15395 1.98323 2.14592 2.15396 -1.07619 3.08914 1.03020 3.08915 0.97129 -1.08765 1.03020 -1.08766 3.13659 0.78484 -1.33193 2.90328 2.91955 0.80278 -1.24519 -1.32160 2.84482 0.79684 0.78474 -1.33203 2.90318 2.91946 0.80269 -1.24528 -1.32170 2.84471 0.79675 2.90415 -0.24981 -1.24286 1.88637 0.77395 -2.38002 2.90426 -0.24970 -1.24273 1.88648 0.77405 -2.37991 -0.04975 3.10535 3.10534 -0.02274 0.00006 0.00006 0.00010 0.00005 -0.00002 0.00000 0.00005 -0.00002 0.00000 0.00014 -0.00005 0.00000 0.00014 -0.00005 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00009 0.00011 -0.00001 -0.00009 0.00011 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00002 0.00003 0.00003 0.00003 0.00003 0.00001 0.00002 0.00003 0.00003 -0.00004 -0.00005 -0.00005 -0.00005 -0.00015 -0.00015 -0.00010 0.00008 -0.00007 -0.00011 0.00008 -0.00007 -0.00011 0.00027 -0.00020 -0.00005 0.00027 -0.00020 -0.00005 -0.00034 -0.00033 0.00002 -0.00013 0.00010 -0.00020 0.00057 -0.00033 0.00002 -0.00013 0.00010 -0.00020 0.00057 -0.00065 0.00031 0.00013 0.00006 -0.00054 0.00076 -0.00065 0.00031 0.00013 0.00006 -0.00054 0.00076 -0.00025 0.00006 0.00019 -0.00024 0.00006 0.00019 -0.00201 -0.00193 -0.00256 -0.00192 -0.00184 -0.00247 -0.00256 -0.00247 -0.00310 0.00078 0.00093 -0.00026 0.00065 0.00080 -0.00039 0.00128 0.00143 0.00024 0.00079 0.00094 -0.00025 0.00066 0.00081 -0.00038 0.00129 0.00144 0.00025 0.00049 0.00116 0.00049 0.00116 0.00113 0.00180 0.00048 0.00115 0.00048 0.00115 0.00112 0.00179 -0.00071 -0.00145 -0.00144 -0.00218 0.00046 0.00046 0.00051 0.00015 -0.00004 0.00008 0.00015 -0.00004 0.00008 0.00044 -0.00007 0.00003 0.00044 -0.00007 0.00003 0.00016 0.00020 0.00030 0.00000 0.00042 -0.00043 -0.00052 0.00019 0.00030 0.00000 0.00042 -0.00043 -0.00052 0.00025 -0.00014 -0.00025 0.00044 -0.00015 -0.00017 0.00025 -0.00014 -0.00024 0.00044 -0.00015 -0.00017 -0.00022 0.00023 0.00000 -0.00022 0.00023 -0.00001 0.00065 -0.00022 0.00024 -0.00022 -0.00109 -0.00063 0.00024 -0.00063 -0.00018 -0.00102 -0.00165 -0.00120 -0.00023 -0.00086 -0.00041 -0.00086 -0.00149 -0.00105 -0.00100 -0.00163 -0.00118 -0.00021 -0.00084 -0.00039 -0.00084 -0.00147 -0.00102 0.00136 0.00203 0.00165 0.00232 0.00160 0.00228 0.00134 0.00201 0.00162 0.00229 0.00158 0.00225 -0.00123 -0.00196 -0.00197 -0.00269 0.00031 0.00031 0.00041 0.00023 -0.00011 -0.00003 0.00023 -0.00011 -0.00003 0.00071 -0.00027 -0.00002 0.00071 -0.00027 -0.00003 -0.00018 -0.00014 0.00032 -0.00013 0.00052 -0.00063 0.00005 -0.00014 0.00032 -0.00013 0.00052 -0.00063 0.00005 -0.00040 0.00017 -0.00012 0.00050 -0.00069 0.00058 -0.00041 0.00017 -0.00012 0.00050 -0.00068 0.00059 -0.00047 0.00030 0.00018 -0.00046 0.00030 0.00018 -0.00136 -0.00214 -0.00232 -0.00214 -0.00293 -0.00310 -0.00232 -0.00310 -0.00328 -0.00024 -0.00072 -0.00147 0.00042 -0.00006 -0.00081 0.00042 -0.00006 -0.00081 -0.00021 -0.00068 -0.00143 0.00045 -0.00002 -0.00077 0.00045 -0.00002 -0.00077 0.00184 0.00319 0.00213 0.00348 0.00273 0.00408 0.00181 0.00316 0.00210 0.00345 0.00270 0.00404 -0.00194 -0.00341 -0.00341 -0.00488 3.71414 3.71414 2.91512 2.92693 2.08949 2.09284 2.92694 2.08949 2.09284 2.87306 2.09560 2.08973 2.87306 2.09560 2.08974 2.56319 1.93371 1.93442 1.90923 1.90585 1.90864 1.87079 1.93372 1.93442 1.90923 1.90585 1.90864 1.87079 1.95081 1.93090 1.92286 1.89750 1.90187 1.85722 1.95082 1.93091 1.92286 1.89750 1.90186 1.85722 1.98278 2.14622 2.15413 1.98277 2.14622 2.15414 -1.07755 3.08700 1.02788 3.08700 0.96836 -1.09076 1.02788 -1.09076 3.13331 0.78460 -1.33265 2.90182 2.91997 0.80273 -1.24599 -1.32118 2.84476 0.79604 0.78453 -1.33272 2.90175 2.91991 0.80266 -1.24606 -1.32125 2.84469 0.79597 2.90600 -0.24662 -1.24072 1.88985 0.77667 -2.37594 2.90608 -0.24654 -1.24064 1.88993 0.77675 -2.37587 -0.05170 3.10194 3.10193 -0.02761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000040 0.009980 0.001905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.365251e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 4 5 9 10 6 11 12 7 13 14 8 15 16 8 1.9653 1.9653 1.5424 1.5487 1.1058 1.1075 1.5487 1.1058 1.1075 1.52 1.1091 1.1059 1.52 1.1091 1.1059 1.3565 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 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 5 2 2 6 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 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 8 8 6 7 7 110.8014 110.8155 109.3983 109.1675 109.3933 107.1857 110.8018 110.8159 109.3979 109.1672 109.3932 107.1855 111.7961 110.623 110.1785 108.6904 109.0082 106.3774 111.7969 110.6233 110.1784 108.69 109.0078 106.3772 113.6314 122.9524 123.4122 113.631 122.9522 123.4129 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 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 13 13 14 14 4 4 15 15 16 16 1 1 5 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 6 6 6 6 6 6 7 7 7 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 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 8 1 8 1 8 2 7 2 7 2 7 2 6 2 -61.661 176.9948 59.0261 176.995 55.6509 -62.3179 59.0261 -62.3181 179.7132 44.9681 -76.3139 166.3459 167.2781 45.9961 -71.3441 -75.722 162.996 45.6558 44.9623 -76.32 166.34 167.2728 45.9906 -71.3494 -75.7276 162.9901 45.6501 166.3958 -14.3129 -71.2104 108.0809 44.3438 -136.3649 166.4021 -14.3069 -71.2034 108.0875 44.3501 -136.3589 -2.8506 177.9235 177.9231 -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|-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 0 231.8721999999999 AuxInfo=1/0/N:3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3/rA:16BrBrCCCCC3C3HHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 3.371668 0.000000 4.247960 4.750157 0.000000 4.750211 4.248006 1.532248 0.000000 2.870927 4.285011 1.537126 2.530978 0.000000 4.285018 2.870916 2.530991 1.537127 3.001363 0.000000 1.913387 2.857705 2.513715 2.850645 1.497401 2.500656 0.000000 2.857705 1.913393 2.850605 2.513741 2.500640 1.497401 1.336437 0.000000 5.043615 5.815716 1.106255 2.178967 2.175925 3.493603 3.452570 3.904972 0.000000 4.547515 4.900081 1.108176 2.174414 2.176458 2.789930 2.911658 3.140412 1.769650 0.000000 5.815730 5.043614 2.178962 1.106256 3.493591 2.175921 3.904984 3.452565 2.500066 2.518466 0.000000 4.900294 4.547732 2.174413 1.108176 2.789918 2.176459 3.140549 2.911789 2.518469 3.092108 1.769649 0.000000 3.159005 4.820223 2.188167 2.930378 1.112855 3.603086 2.133697 3.124495 2.432470 3.084556 3.896636 2.756562 0.000000 2.937813 4.946286 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0.00136 0.09774 -0.00241 0.07110 0.00879 0.08107 0.07543 -0.00441 0.09718 0.01119 0.03710 -0.01900 0.10035 0.00036 0.25182 -0.07437 0.15802 -0.06986 0.17547 0.05265 -0.24502 -0.08596 -0.01710 -0.11111 -0.28246 -0.66531 -0.51658 -0.75334 0.77753 0.12857 -0.13621 1.52879 -0.93898 0.52226 -0.84506 -0.27325 -0.26225 0.46689 -0.04149 0.38233 -0.65250 -0.36669 -0.11673 0.46985 0.60301 0.92176 -0.15739 0.88968 0.50041 0.84748 0.42321 -0.45363 -1.03874 0.51906 -0.41946 -0.02782 -0.65565 0.07643 -0.03461 0.31902 -0.29921 -0.93992 -1.15727 0.86246 -1.18009 -0.59695 0.37570 1.38072 1.41482 1.03903 -0.88820 0.00624 0.18256 1.11509 0.25189 -0.24584 -0.09182 -0.03149 -0.07559 0.00242 -0.10173 0.04489 -0.00025 0.00010 -0.00005 -0.00013 -0.00022 0.00007 0.02615 -0.02548 -0.02923 0.07216 -0.00335 0.09533 0.01586 0.01694 -0.07897 -0.14944 0.06575 -0.08119 0.02287 -0.01338 0.11164 -0.11345 0.08339 -0.00384 -0.08659 -0.00742 -0.04540 -0.02503 -0.05402 -0.04388 -0.06468 0.01479 0.01375 -0.00079 0.01862 0.00737 0.00049 -0.01352 -0.03821 0.00465 -0.03055 0.04914 -0.03012 -0.01027 0.06223 0.06204 -0.10560 -0.00021 0.00310 -0.02208 0.01551 -0.02213 0.02884 0.05031 -0.05377 0.03721 -0.00148 -0.00558 0.01217 -0.01984 -0.11843 -0.05953 0.03625 -0.05832 -0.00357 -0.05599 0.01280 0.06362 -0.00068 -0.00760 0.01288 -0.07756 0.00701 -0.03753 -0.12261 0.10920 -0.20211 0.14628 0.21087 -0.15870 0.22954 0.40565 0.07102 0.61025 0.58059 0.35672 -0.45393 0.65111 -0.58678 -0.46077 0.08080 -0.03406 0.01460 0.00564 0.00490 -0.00023 -0.00282 0.00615 0.00084 -0.00036 0.00246 0.00233 0.00067 0.00055 -0.00692 -0.00203 0.00078 0.00226 0.00566 0.02329 0.01210 0.01174 -0.03657 -0.08193 0.04067 -0.06393 0.01668 -0.01594 0.07624 -0.09010 0.08782 0.00220 -0.05028 -0.00345 -0.00574 -0.04110 -0.08553 -0.08702 -0.11727 -0.00774 0.19533 0.03989 0.24311 0.14090 -0.11393 0.07739 -0.39841 0.29812 -0.50263 0.57449 -0.27030 -0.29480 1.09558 1.26408 -0.72202 0.02858 0.10413 -0.90994 0.78425 -0.27841 -0.02069 0.26213 -0.08800 0.51686 -0.31340 -0.11764 0.10032 -0.46960 -1.37940 -0.40918 -0.62971 -1.01725 -0.47293 -0.59638 -0.17205 0.84721 0.08907 -0.60378 0.31121 -0.89885 0.93759 -0.81133 -0.36076 -0.11367 0.01302 -0.77604 -0.98574 0.63224 -1.02449 -0.67240 0.21890 -1.31602 -1.38812 -1.21059 1.13630 -1.55782 0.57488 -0.09509 -0.10876 0.02960 -0.08073 -0.04438 -0.07967 -0.07260 -0.06993 0.02555 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 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 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 1.21340 0.78517 1.07326 1.24512 1.34861 0.25995 0.42167 0.54357 0.02274 0.01449 0.02297 1.21340 0.78517 1.07333 1.24505 1.34862 0.26000 0.42162 0.54357 0.02274 0.01449 0.02297 1.17427 0.81428 0.72335 0.62229 0.88347 0.87201 0.91053 0.15265 0.08481 0.18048 1.17427 0.81428 0.72335 0.62228 0.88347 0.87200 0.91054 0.15265 0.08479 0.18051 1.17426 0.81419 0.72620 0.63784 0.84665 0.90246 0.93096 0.00300 0.16482 0.19740 1.17426 0.81419 0.72620 0.63784 0.84663 0.90246 0.93096 0.00298 0.16483 0.19741 1.17447 0.81397 0.73855 0.66077 0.80397 0.90099 0.84206 0.01039 -0.05612 0.27072 1.17447 0.81397 0.73855 0.66077 0.80399 0.90097 0.84207 0.01040 -0.05613 0.27072 0.51401 0.26580 0.51286 0.26964 0.51401 0.26580 0.51286 0.26964 0.50791 0.25118 0.50796 0.24399 0.50791 0.25117 0.50796 0.24399 3.4189 -0.0003 -0.0002 3.4189 -67.2961 -66.0234 -67.4016 0.0002 0.0003 0.0608 -0.3890 0.8836 -0.4946 0.0002 0.0003 0.0608 104.9554 -0.0123 -0.0208 38.3725 -0.0033 -0.0071 38.8349 -0.0035 -0.0072 -0.3949 -1260.3336 -883.1218 -122.1079 0.0184 0.0411 0.0125 7.9111 0.0480 2.8505 -343.1240 -244.6564 -168.0385 -1.4889 0.0153 0.0068 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)/CRV:5.3,6.3/rA:16BrBrCCCCC3C3HHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 3.495424 0.000000 4.318940 4.823310 0.000000 4.823337 4.318963 1.542395 0.000000 2.927024 4.376635 1.548745 2.544454 0.000000 4.376640 2.927018 2.544464 1.548749 3.030610 0.000000 1.965273 2.932994 2.541083 2.876038 1.519981 2.533995 0.000000 2.932996 1.965275 2.876018 2.541098 2.533987 1.519980 1.356477 0.000000 5.102903 5.894728 1.105768 2.194051 2.178509 3.511435 3.477063 3.934537 0.000000 4.606230 4.923794 1.107495 2.177206 2.182714 2.771906 2.917293 3.127172 1.781278 0.000000 5.894740 5.102903 2.194056 1.105768 3.511429 2.178509 3.934545 3.477063 2.520321 2.541853 0.000000 4.923892 4.606332 2.177202 1.107496 2.771889 2.182718 3.127235 2.917358 2.541841 3.091038 1.781276 0.000000 3.196785 4.923469 2.199702 2.938373 1.109087 3.632211 2.149617 3.162428 2.441978 3.092824 3.904243 2.735554 0.000000 2.959771 5.003028 2.191595 3.493601 1.105853 3.934411 2.151321 3.315216 2.594950 2.435868 4.351077 3.827314 1.773311 0.000000 4.923490 3.196702 2.938441 2.199710 3.632290 1.109087 3.162471 2.149611 3.904296 2.735648 2.441952 3.092820 4.426743 4.342914 0.000000 5.003008 2.959803 3.493599 2.191598 3.934362 1.105854 3.315193 2.151317 4.351071 3.827341 2.594985 2.435838 4.342756 4.915108 1.773309 0.000000 0.8780009 0.8528204 0.4411113 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= 98 98 98 98 98 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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= 1953 NPrTT= 9207 LenC2= 1945 LenP2D= 7323. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 98 RedAO= T EigKep= 2.36D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -259.678168576740 -259.698823427528 -0.020654850788 -259.839209453436 -0.140386025908 -259.840566928242 -0.001357474807 -259.843201032268 -0.002634104025 -259.843225129142 -0.000024096874 -259.843226811672 -0.000001682531 -259.843226859130 -0.000000047458 -259.843226866618 -0.000000007487 -259.843226866666 -0.000000000048 -259.843226866689 -0.000000000023 -259.843226866688 0.000000000001 -259.843226867 12 2.409984812826e+02 -1.237676696946e+03 4.141558913963e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12740958. IVT= 48570 IEndB= 48570 NGot= 939524096 MDV= 927707001 LenX= 927707001 LenY= 927696956 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.34508470e+00 -1.14384605e-04 -6.82910237e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.015128624 -0.012700050 0.000898304 -0.015125260 0.012701797 -0.000896238 0.007145288 -0.002142375 -0.003286205 0.007149885 0.002139371 0.003284756 0.008708516 -0.012250374 0.001564790 0.008709046 0.012250589 -0.001562695 0.003196996 -0.011530946 0.000013015 0.003196948 0.011531214 -0.000015122 -0.000526869 -0.000751210 0.000502542 -0.001263441 0.001013270 0.000172098 -0.000527340 0.000751657 -0.000501189 -0.001263328 -0.001014204 -0.000171577 -0.000326400 0.000584502 -0.001471149 -0.001808586 0.003047170 0.001715822 -0.000328337 -0.000584979 0.001471157 -0.001808495 -0.003045432 -0.001718310 0.015128624 0.005954053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -259.846750138870 -259.846820848500 -0.000070709630 -259.846819396095 0.000001452405 -259.846821528850 -0.000002132755 -259.846821557306 -0.000000028456 -259.846821562707 -0.000000005401 -259.846821562794 -0.000000000087 -259.846821562796 -0.000000000002 -259.846821562800 -0.000000000004 -259.846821563 9 2.407415323977e+02 -1.229740898202e+03 4.103463300306e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12740070. IVT= 48570 IEndB= 48570 NGot= 939524096 MDV= 927707001 LenX= 927707001 LenY= 927696956 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= 4851 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 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 -9.966833 -9.966323 -9.922864 -9.922856 -9.912109 -9.912023 -0.802792 -0.749558 -0.743512 -0.683646 -0.667297 -0.582999 -0.549863 -0.463569 -0.445748 -0.413439 -0.401798 -0.398548 -0.365089 -0.362971 -0.356127 -0.306025 -0.301283 -0.297973 -0.289361 -0.263970 -0.260576 -0.238618 -0.210441 -0.070506 -0.037250 -0.020127 0.028029 0.042558 0.043017 0.063794 0.066246 0.068255 0.100414 0.106735 0.115663 0.127851 0.142641 0.143632 0.157490 0.180579 0.186248 0.192309 0.194304 0.216348 0.237019 0.273408 0.277911 0.299356 0.306641 0.315301 0.320747 0.335513 0.364652 0.381199 0.382354 0.391881 0.400411 0.407220 0.447249 0.448394 0.453513 0.454219 0.467377 0.473527 0.488787 0.490902 0.545408 0.581485 0.653735 0.777989 0.786908 0.878736 0.917497 0.960555 0.970837 1.009934 1.038499 1.076710 1.081494 1.110565 1.160799 1.240081 1.359816 1.376883 6.669819 8.444385 22.341559 22.532921 22.592549 22.637370 22.643319 22.705130 15.957311 15.958507 15.956713 15.957629 15.958951 15.957607 1.148255 0.707778 0.989740 1.320555 1.352799 1.421198 1.346874 1.085829 0.930825 1.093968 1.065894 1.123799 1.093861 1.031850 1.116772 1.131112 1.259154 1.175738 0.883512 0.758232 0.733180 0.800241 1.052884 1.339166 1.437232 1.478295 0.376089 0.479682 0.229542 0.570386 0.253281 0.249366 0.994963 1.003315 1.101984 0.925421 1.064265 1.255119 0.884236 1.231436 1.374523 1.317165 1.018218 1.181412 1.542277 1.120835 1.320051 1.209248 1.381494 1.713742 1.247411 1.645602 1.375393 1.245855 1.239383 1.188342 1.498355 2.158202 1.652336 3.145273 1.316113 1.369529 1.486027 1.709015 1.084287 2.057969 1.534014 2.898720 2.165486 1.805489 1.899756 3.001230 3.011671 3.128067 3.058408 2.678459 3.246748 2.585973 2.544463 2.639681 2.768078 2.607067 2.785871 2.641836 3.164016 3.609952 57.396798 57.403628 57.412569 57.381524 57.385942 57.373117 2.407415323977D+02 PT268S 2018-04-10T13:45:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br C C C C C C H H H H H H H H 0.049041 0.049041 -0.418143 -0.418143 -0.397769 -0.397763 -0.159782 -0.159782 0.220192 0.217495 0.220196 0.217495 0.240909 0.248050 0.240914 0.248050 0.00000 -9.91202 -0.80279 -0.74956 -0.74351 -0.68365 -0.66730 -0.58300 -0.54986 -0.46357 -0.44575 -0.41344 -0.40180 -0.39855 -0.36509 -0.36297 -0.35613 -0.30603 -0.30128 -0.29797 -0.28936 -0.26397 -0.26058 -0.23862 -0.21044 -0.07051 -0.03725 -0.02013 0.02803 0.04256 0.04302 0.06379 0.06625 0.06826 0.10041 0.10674 0.11566 0.12785 0.14264 0.14363 0.15749 0.18058 0.18625 0.19231 0.19430 0.21635 0.23702 0.27341 0.27791 0.29936 0.30664 0.31530 0.32075 0.33551 0.36465 0.38120 0.38235 0.39188 0.40041 0.40722 0.44725 0.44839 0.45351 0.45422 0.46738 0.47353 0.48879 0.49090 0.54541 0.58148 0.65374 0.77799 0.78691 0.87874 0.91750 0.96055 0.97084 1.00993 1.03850 1.07671 1.08149 1.11056 1.16080 1.24008 1.35982 1.37688 6.66982 8.44438 22.34156 22.53292 22.59255 22.63737 22.64332 22.70513 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 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 -9.96683 -9.96632 -9.92286 -9.92286 -9.91211 -9.91202 -0.80279 -0.74956 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0.00386 -0.03741 -0.08293 -0.07973 -0.11198 -0.00590 0.18710 0.24947 0.04780 -0.12326 0.16416 -0.04468 -0.35064 0.19047 -0.48172 0.60954 -0.33728 -0.36166 1.06886 1.22598 -0.66196 -0.04967 0.34764 -0.95460 -0.74505 -0.30784 -0.00084 0.24910 -0.08111 0.44509 -0.27898 0.33100 0.09611 0.42717 -1.44667 -0.13022 -0.56240 -0.95600 0.30133 -0.57093 -0.37690 -0.36277 0.71135 -0.62964 0.07745 -0.92262 -1.17477 -0.70209 -0.29035 -0.00620 -0.07698 -0.77718 -0.92906 0.70131 1.00421 -0.70115 0.38559 -1.31231 -1.38386 -1.11382 1.14338 -1.66175 0.57819 -0.15927 -0.07650 0.01742 -0.07789 -0.05025 -0.08501 -0.06981 -0.07372 0.02868 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 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 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 1.21475 0.78127 1.07281 1.23335 1.34906 0.27719 0.42549 0.55022 0.02251 0.01511 0.02344 1.21475 0.78127 1.07287 1.23328 1.34907 0.27724 0.42544 0.55022 0.02252 0.01511 0.02344 1.17429 0.81429 0.72357 0.62832 0.88021 0.86836 0.90952 0.15313 0.08620 0.17593 1.17429 0.81429 0.72357 0.62832 0.88022 0.86835 0.90953 0.15313 0.08617 0.17595 1.17428 0.81419 0.72735 0.64560 0.83629 0.89922 0.93348 0.00559 0.16152 0.19910 1.17428 0.81419 0.72735 0.64560 0.83627 0.89922 0.93349 0.00557 0.16152 0.19911 1.17457 0.81400 0.74034 0.67728 0.78364 0.88493 0.83230 0.02870 -0.05155 0.26789 1.17457 0.81400 0.74034 0.67728 0.78366 0.88491 0.83231 0.02870 -0.05155 0.26789 0.51375 0.26597 0.51283 0.27068 0.51375 0.26597 0.51284 0.27068 0.50914 0.24932 0.50973 0.24086 0.50914 0.24932 0.50973 0.24086 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br C C C C C C H H H H H H H H 0.034801 0.034800 -0.413817 -0.413816 -0.396606 -0.396606 -0.152096 -0.152095 0.220280 0.216487 0.220282 0.216485 0.241541 0.249407 0.241544 0.249408 0.00000 1.43455679e+00 -1.17072363e-04 -1.06635086e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6463 -0.0003 -0.0003 3.6463 -67.6092 -65.9517 -67.6019 0.0002 0.0004 0.0681 -0.5549 1.1026 -0.5477 0.0002 0.0004 0.0681 109.2030 -0.0124 -0.0272 39.3566 -0.0035 -0.0085 40.0872 -0.0039 -0.0090 -0.3994 -1297.3410 -922.7432 -124.7858 0.0203 0.0544 0.0136 15.8109 0.0636 11.3966 -353.4335 -251.7630 -175.5060 0.0626 0.0196 0.0074 0 -259.8468216 5.813E-9 6.534E-5 -0.4125789,0.8197488,-0.4071699,0.0001655,0.0002897,0.0505988 C01 [X(C6H8Br2)] 1.4345568 -0.0001171 -0.0001066 @ -0.000020618 -0.000075507 0.000055044 -0.000020514 0.000075457 -0.000054801 0.000076027 -0.000097432 0.000059157 0.000075922 0.000097508 -0.000059303 0.000043878 -0.000149706 0.000042947 0.000044273 0.000149885 -0.000042616 -0.000083575 0.000158680 0.000079647 -0.000084499 -0.000158473 -0.000079506 0.000006790 0.000029280 -0.000048398 -0.000027307 -0.000023041 -0.000006316 0.000006918 -0.000029388 0.000048410 -0.000027348 0.000022996 0.000006332 0.000013719 0.000001666 -0.000051041 -0.000008958 0.000030255 -0.000038113 0.000014125 -0.000001961 0.000050818 -0.000008832 -0.000030217 0.000037739 231.8721999999999 AuxInfo=1/0/N:3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3/rA:16BrBrCCCCC3C3HHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000291966 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H8Br2)] 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)/CRV:5.3,6.3/rA:16BrBrCCCCC3C3HHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8269.inp" -scrdir="/scratch/" chk=000291966-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 000291966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 79 12 12 12 12 12 12 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 3 3 0 0 0 0 0 0 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 (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| 0.000184 0.000071 0.015780 0.003849 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.021588e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 318.8062061183 98 214 98 29 29 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.8721999999999 AuxInfo=1/0/N:3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3/rA:16BrBrCCCCC3C3HHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 3.495423 0.000000 4.318939 4.823309 0.000000 4.823338 4.318963 1.542396 0.000000 2.927024 4.376635 1.548745 2.544454 0.000000 4.376639 2.927017 2.544465 1.548750 3.030611 0.000000 1.965273 2.932994 2.541083 2.876038 1.519981 2.533995 0.000000 2.932996 1.965274 2.876018 2.541098 2.533987 1.519980 1.356477 0.000000 5.102903 5.894728 1.105768 2.194052 2.178508 3.511436 3.477063 3.934537 0.000000 4.606229 4.923794 1.107495 2.177206 2.182714 2.771907 2.917293 3.127172 1.781277 0.000000 5.894740 5.102903 2.194056 1.105767 3.511428 2.178509 3.934545 3.477063 2.520321 2.541853 0.000000 4.923892 4.606332 2.177201 1.107496 2.771889 2.182718 3.127235 2.917357 2.541842 3.091038 1.781276 0.000000 3.196785 4.923469 2.199702 2.938373 1.109087 3.632212 2.149618 3.162429 2.441978 3.092824 3.904242 2.735554 0.000000 2.959771 5.003028 2.191595 3.493602 1.105853 3.934411 2.151322 3.315217 2.594949 2.435867 4.351077 3.827314 1.773312 0.000000 4.923490 3.196702 2.938441 2.199709 3.632290 1.109086 3.162471 2.149611 3.904296 2.735648 2.441952 3.092819 4.426744 4.342914 0.000000 5.003008 2.959802 3.493600 2.191598 3.934362 1.105854 3.315193 2.151316 4.351072 3.827341 2.594986 2.435839 4.342757 4.915109 1.773309 0.000000 C6H8Br2 C1 1 C1 1 C1 1 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)/CRV:5.3,6.3/rA:16BrBrCCCCC3C3HHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.8780009 0.8528207 0.4411114 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= 1953 NPrTT= 9207 LenC2= 1945 LenP2D= 7323. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 98 RedAO= T EigKep= 2.36D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -259.693222317069 -259.711287419563 -0.018065102494 -259.841759911909 -0.130472492346 -259.843380844300 -0.001620932391 -259.846797034094 -0.003416189795 -259.846816967313 -0.000019933218 -259.846818461700 -0.000001494388 -259.846818501238 -0.000000039538 -259.846818510253 -0.000000009015 -259.846818510303 -0.000000000050 -259.846818510332 -0.000000000029 -259.846818510328 0.000000000004 -259.846818510 12 2.407415609904e+02 -1.229740925528e+03 4.103463399088e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12740230. IVT= 48730 IEndB= 48730 NGot= 402653184 MDV= 390835929 LenX= 390835929 LenY= 390825884 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652922 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12732758. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D+02 9.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.22D+01 2.31D+00. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.17D-01 8.37D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.19D-04 1.53D-03. 28 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-08 1.70D-05. 4 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.14D-13 9.88D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 224 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.543 0.000 111.405 0.000 0.583 53.474 183.372 0.000 196.752 0.001 3.196 85.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT328.600S 2018-04-10T13:47:14.000+02:00 -9.96684 -9.96633 -9.92286 -9.92286 -9.91210 -9.91202 -0.80279 -0.74956 -0.74351 -0.68365 -0.66730 -0.58300 -0.54986 -0.46357 -0.44575 -0.41344 -0.40180 -0.39855 -0.36508 -0.36297 -0.35613 -0.30602 -0.30128 -0.29797 -0.28936 -0.26397 -0.26058 -0.23862 -0.21044 -0.07051 -0.03725 -0.02013 0.02803 0.04256 0.04301 0.06379 0.06623 0.06828 0.10042 0.10674 0.11567 0.12785 0.14265 0.14363 0.15749 0.18058 0.18625 0.19231 0.19431 0.21635 0.23702 0.27341 0.27791 0.29936 0.30664 0.31530 0.32076 0.33551 0.36466 0.38120 0.38235 0.39188 0.40041 0.40722 0.44726 0.44839 0.45351 0.45423 0.46738 0.47353 0.48879 0.49090 0.54541 0.58148 0.65372 0.77800 0.78693 0.87874 0.91750 0.96057 0.97084 1.00994 1.03849 1.07671 1.08149 1.11056 1.16080 1.24008 1.35981 1.37689 6.66981 8.44438 22.34156 22.53293 22.59255 22.63737 22.64332 22.70513 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br C C C C C C H H H H H H H H 0.034802 0.034802 -0.413713 -0.413711 -0.396692 -0.396693 -0.152093 -0.152091 0.220258 0.216451 0.220260 0.216449 0.241557 0.249427 0.241560 0.249427 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 0.034802 0.034802 0.022996 0.022998 0.094291 0.094294 -0.152093 -0.152091 0.00000 -1.43450951e+00 -2.29726696e-05 -9.67539930e-06 1.15542835e+02 9.58073430e-08 1.11404927e+02 4.21197705e-04 5.82871594e-01 5.34735030e+01 -12.8219 -10.5633 -0.0004 -0.0004 -0.0003 7.7343 95.1141 104.8357 123.1839 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 95.0680 104.6903 123.1839 216.4798 281.2514 283.6994 332.2786 334.6238 463.1859 494.8777 535.6124 731.1964 818.4167 847.7842 898.4627 947.1055 957.4821 969.7277 1077.7742 1099.9138 1121.3210 1139.0591 1166.6597 1239.3419 1255.9069 1315.8083 1324.7728 1339.4837 1347.4576 1452.4298 1459.3118 1469.4770 1474.9753 1657.4683 2978.0550 2978.2159 2990.0474 2990.6651 3038.0987 3040.3609 3051.5566 3061.6069 3.0998 2.4666 41.9561 8.0201 2.9039 2.1531 3.5435 5.4993 3.6091 2.2165 5.5110 2.6567 1.3829 3.2690 1.4573 2.6372 3.4811 3.0791 1.7966 1.8161 3.0102 1.1617 1.3578 1.2853 1.1775 1.5041 1.3335 1.3732 1.5076 1.1062 1.0792 1.0823 1.0954 7.3766 1.0637 1.0634 1.0654 1.0601 1.0959 1.0957 1.1003 1.1042 0.0165 0.0159 0.3751 0.2214 0.1353 0.1021 0.2305 0.3628 0.4562 0.3198 0.9315 0.8369 0.5457 1.3843 0.6931 1.3938 1.8803 1.7060 1.2296 1.2945 2.2300 0.8880 1.0889 1.1631 1.0943 1.5343 1.3789 1.4517 1.6127 1.3749 1.3541 1.3769 1.4041 11.9398 5.5580 5.5574 5.6121 5.5864 5.9600 5.9677 6.0368 6.0982 0.0052 0.0561 0.0013 1.3765 9.9632 2.6769 4.7631 0.4347 2.3924 3.9393 9.3651 52.0936 8.0976 9.9552 1.0321 1.3101 21.0685 39.4683 0.2488 6.1592 9.0991 0.9208 4.3839 1.7868 1.6855 20.5628 3.1704 4.6717 0.0002 6.0583 14.7975 12.4037 2.8361 18.8369 0.0572 45.2560 32.5478 30.3775 28.9466 3.5678 39.0297 58.7969 35 35 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.01 0.01 0.06 0.01 -0.01 -0.06 -0.02 -0.07 -0.12 -0.02 0.07 0.12 -0.01 0.00 -0.22 -0.01 0.00 0.22 0.00 0.00 -0.04 0.00 0.00 0.04 -0.01 -0.04 -0.25 -0.06 -0.27 -0.08 -0.01 0.04 0.25 -0.06 0.27 0.08 0.04 0.18 -0.31 -0.04 -0.13 -0.36 0.04 -0.18 0.31 -0.04 0.13 0.36 0.01 0.00 0.02 -0.01 0.00 0.02 0.07 0.01 0.13 -0.07 0.01 0.13 -0.01 0.01 -0.16 0.01 0.01 -0.16 0.00 -0.01 -0.12 0.00 -0.01 -0.12 0.02 0.02 0.32 0.32 0.00 0.13 -0.02 0.02 0.32 -0.32 0.00 0.13 -0.14 0.19 -0.22 0.03 -0.11 -0.31 0.14 0.19 -0.22 -0.03 -0.11 -0.31 0.08 0.49 -0.01 0.08 -0.49 0.01 -0.13 0.02 0.04 -0.13 -0.02 -0.04 -0.14 -0.05 0.10 -0.14 0.05 -0.10 -0.19 0.01 0.01 -0.19 -0.01 -0.01 -0.14 0.03 0.08 -0.12 0.09 0.03 -0.14 -0.03 -0.08 -0.12 -0.09 -0.03 -0.16 -0.14 0.15 -0.12 0.03 0.18 -0.16 0.14 -0.15 -0.12 -0.03 -0.18 0.16 -0.05 -0.01 -0.16 -0.05 -0.01 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