Gaussian 09 GINC-KIMIK2035 CBGUSER 000108489 EM64L-G09RevD.01 3-Aug-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 255.98989999999986 0 1 AuxInfo=1/0/N:13,8,12,9,11,14,10,1,7,6,3,4,5,2/CRV:5.3,6.3,7.3,11.1,13.1,14.1/rA:25BrO1O1OO1NNCCC3C3CCC3HHHHHHHHHHH/rB:;;;;;;s6;s1;s2s6s9;s3s7s8;s7;s9;s4s5s12;s8;s8;s9;s6;s7;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4919.inp" -scrdir="/scratch/" chk=000108489.chk nprocshared=4 mem=7GB #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 000108489 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 79 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 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 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 R22 R23 R24 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 9 10 11 14 25 14 8 10 18 11 12 19 11 15 16 10 13 17 14 20 21 22 23 24 1.9532 1.2294 1.2284 1.3532 0.981 1.225 1.4453 1.3874 1.0159 1.3874 1.4454 1.0158 1.5138 1.0945 1.0938 1.5168 1.5169 1.0939 1.507 1.0941 1.0935 1.0954 1.0953 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 A40 14 8 8 10 11 11 12 6 6 6 11 11 15 1 1 1 10 10 13 2 2 6 3 3 7 7 7 7 14 14 20 9 9 9 22 22 23 4 4 5 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 25 10 18 18 12 19 19 11 15 16 15 16 16 10 13 17 13 17 17 6 9 9 7 8 8 14 20 21 20 21 21 22 23 24 23 24 24 5 12 12 111.9967 123.2469 117.5083 119.2202 123.2658 119.3549 117.3791 109.5641 109.2894 108.319 111.1303 108.9841 109.5045 105.3637 109.0561 106.9542 112.8428 111.3409 110.9369 125.0362 122.539 112.421 125.2647 123.192 111.5008 112.918 109.1484 107.2593 108.5583 108.674 110.2732 110.4711 111.1054 112.1111 107.9408 107.415 107.6154 123.2123 113.566 123.2216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D49 25 25 10 10 10 18 18 18 8 8 18 18 12 12 19 19 11 11 11 19 19 19 6 6 15 15 16 16 1 1 13 13 17 17 1 1 1 10 10 10 17 17 17 7 7 20 20 21 21 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 5 12 11 15 16 11 15 16 2 9 2 9 3 8 3 8 14 20 21 14 20 21 3 7 3 7 3 7 2 6 2 6 2 6 22 23 24 22 23 24 22 23 24 4 5 4 5 4 5 0.0557 179.9779 -90.0017 31.9841 151.2261 88.1732 -149.8411 -30.599 0.0027 179.3151 -178.1425 1.1699 0.0108 177.6957 179.858 -2.457 89.9954 -30.8408 -150.3105 -89.8546 149.3092 29.8394 -30.0029 152.2559 -150.8797 31.379 88.357 -89.3842 94.4074 -84.9247 -24.484 156.1839 -149.9961 30.6717 -178.2517 61.9777 -58.4834 -61.5294 178.7 58.239 64.2008 -55.5698 -176.0309 0.5646 -179.5132 121.7361 -58.3416 -118.3114 61.6109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 150 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 25 25 25 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= 5565 NPrTT= 28042 LenC2= 5073 LenP2D= 16922. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 163 RedAO= T EigKep= 3.47D-03 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00105 0.00196 0.00389 0.00541 0.00645 0.00990 0.01302 0.01905 0.02027 0.02285 0.02768 0.03867 0.04133 0.04384 0.05311 0.05609 0.05684 0.05877 0.06025 0.06420 0.06728 0.09613 0.10461 0.10848 0.13545 0.14704 0.15427 0.15699 0.16017 0.16114 0.16270 0.16392 0.16811 0.18022 0.21798 0.22840 0.22917 0.23395 0.24232 0.24701 0.25049 0.25836 0.26197 0.26819 0.28277 0.30622 0.31059 0.32876 0.33667 0.34134 0.34155 0.34227 0.34308 0.34325 0.34408 0.34569 0.34797 0.39007 0.40600 0.45021 0.45666 0.48413 0.50226 0.51462 0.52046 0.81826 0.92204 0.93210 RFO step: Lambda=-6.99484287D-08. 1 2 3 0.00142385 0.00000121 0.00000000 0.00000080 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A37 A38 A39 A40 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 D49 3.90334 2.40009 2.40416 2.65562 1.87906 2.35189 2.75519 2.59757 1.94365 2.59370 2.76751 1.93315 2.90505 2.09548 2.09388 2.90681 2.87964 2.08447 2.86889 2.09231 2.09272 2.09265 2.08238 2.08104 1.92342 2.11425 2.01088 2.15372 2.10466 2.12761 2.05080 1.88354 1.93036 1.93068 1.93116 1.93221 1.85651 1.87099 1.91088 1.78202 1.97269 1.94763 1.96706 2.13747 2.13825 2.00725 2.13901 2.12650 2.01767 1.97301 1.93414 1.93779 1.88837 1.88613 1.83854 1.90461 1.93888 1.92625 1.89830 1.87820 1.91632 2.14491 1.95220 2.18608 0.00350 -3.13934 -3.10893 -0.99425 1.05809 -0.06391 2.05077 -2.18008 -0.05880 3.10493 -3.09571 0.06802 0.00689 -3.13151 3.13259 -0.00581 3.10593 0.98266 -1.05422 -0.02045 -2.14371 2.10259 0.00700 -3.13776 -2.10718 1.03125 2.12221 -1.02255 1.73952 -1.42422 -0.36760 2.75185 -2.60617 0.51328 3.05684 0.96400 -1.16585 -1.14206 3.04828 0.91843 1.08637 -1.00648 -3.13632 0.00349 -3.13939 2.15232 -0.99056 -2.14838 0.99193 0.00002 0.00001 -0.00009 -0.00008 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00011 0.00006 -0.00009 -0.00001 0.00002 0.00000 -0.00004 0.00003 -0.00006 -0.00012 0.00002 0.00003 0.00006 -0.00006 -0.00006 0.00000 0.00000 0.00004 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00009 -0.00012 0.00000 0.00002 0.00005 0.00000 -0.00004 -0.00002 0.00010 0.00001 -0.00036 0.00030 -0.00003 -0.00003 -0.00003 -0.00013 0.00003 0.00000 0.00013 -0.00009 -0.00004 0.00013 -0.00003 0.00008 -0.00005 -0.00007 0.00019 0.00011 -0.00008 -0.00006 -0.00011 -0.00003 0.00001 -0.00008 0.00005 -0.00002 0.00008 0.00002 -0.00001 -0.00001 0.00004 0.00006 0.00027 -0.00012 -0.00009 -0.00085 -0.00124 -0.00121 -0.00031 -0.00020 0.00091 0.00101 0.00001 0.00021 0.00066 0.00086 -0.00017 -0.00016 -0.00022 -0.00080 -0.00079 -0.00084 0.00082 0.00062 0.00092 0.00072 0.00100 0.00080 0.00093 0.00083 0.00097 0.00086 0.00076 0.00066 -0.00006 -0.00010 -0.00015 -0.00009 -0.00014 -0.00018 0.00004 0.00000 -0.00005 0.00013 0.00014 0.00027 0.00029 0.00007 0.00009 0.00011 -0.00003 -0.00011 -0.00009 -0.00003 0.00000 -0.00003 0.00001 -0.00006 0.00007 0.00008 -0.00001 -0.00007 0.00002 -0.00001 0.00001 -0.00006 -0.00001 -0.00010 -0.00004 0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 0.00010 -0.00009 -0.00007 0.00014 -0.00008 0.00000 0.00000 -0.00015 -0.00001 0.00012 0.00004 0.00020 -0.00003 -0.00003 0.00009 -0.00008 -0.00013 0.00002 -0.00005 0.00002 -0.00003 0.00005 -0.00003 -0.00006 -0.00010 0.00006 0.00015 -0.00007 0.00001 0.00002 -0.00006 0.00015 -0.00001 -0.00005 -0.00005 0.00012 -0.00012 -0.00001 -0.00003 -0.00020 -0.00141 -0.00142 -0.00146 -0.00127 -0.00128 -0.00133 0.00018 0.00036 0.00002 0.00020 0.00017 0.00026 -0.00005 0.00003 -0.00145 -0.00154 -0.00153 -0.00124 -0.00133 -0.00132 0.00107 0.00099 0.00108 0.00099 0.00096 0.00087 0.00158 0.00139 0.00143 0.00125 0.00160 0.00142 0.00026 0.00030 0.00030 0.00055 0.00058 0.00059 0.00040 0.00043 0.00043 0.00077 0.00059 0.00072 0.00054 0.00078 0.00060 0.00035 0.00007 -0.00005 -0.00017 -0.00004 0.00002 -0.00003 -0.00003 -0.00003 0.00000 -0.00005 0.00001 -0.00004 0.00007 -0.00007 -0.00005 -0.00005 0.00000 -0.00006 -0.00003 0.00007 -0.00001 -0.00001 -0.00001 0.00008 -0.00012 0.00010 -0.00007 -0.00002 0.00015 -0.00013 -0.00002 0.00010 -0.00014 -0.00036 0.00042 0.00001 0.00017 -0.00006 -0.00016 0.00012 -0.00008 0.00000 -0.00007 -0.00009 0.00015 -0.00006 0.00014 -0.00008 -0.00013 0.00009 0.00018 0.00008 -0.00012 -0.00010 -0.00001 -0.00005 0.00006 0.00004 -0.00007 0.00003 0.00014 -0.00013 -0.00002 0.00001 -0.00015 -0.00114 -0.00154 -0.00155 -0.00212 -0.00252 -0.00254 -0.00013 0.00016 0.00092 0.00121 0.00018 0.00047 0.00061 0.00090 -0.00163 -0.00170 -0.00175 -0.00204 -0.00212 -0.00216 0.00189 0.00161 0.00200 0.00172 0.00196 0.00167 0.00251 0.00223 0.00239 0.00211 0.00237 0.00208 0.00020 0.00019 0.00015 0.00046 0.00045 0.00040 0.00044 0.00043 0.00039 0.00090 0.00074 0.00098 0.00083 0.00085 0.00069 3.90370 2.40017 2.40411 2.65545 1.87902 2.35191 2.75516 2.59753 1.94362 2.59370 2.76746 1.93316 2.90501 2.09555 2.09381 2.90676 2.87959 2.08446 2.86883 2.09228 2.09279 2.09263 2.08237 2.08103 1.92350 2.11413 2.01098 2.15365 2.10465 2.12776 2.05068 1.88352 1.93046 1.93054 1.93080 1.93263 1.85652 1.87116 1.91082 1.78186 1.97281 1.94754 1.96706 2.13740 2.13816 2.00740 2.13895 2.12664 2.01759 1.97288 1.93423 1.93796 1.88844 1.88601 1.83845 1.90461 1.93882 1.92632 1.89834 1.87813 1.91635 2.14505 1.95207 2.18606 0.00351 -3.13949 -3.11007 -0.99579 1.05653 -0.06604 2.04825 -2.18261 -0.05893 3.10508 -3.09478 0.06923 0.00707 -3.13104 3.13320 -0.00491 3.10430 0.98096 -1.05597 -0.02249 -2.14583 2.10043 0.00889 -3.13615 -2.10518 1.03296 2.12417 -1.02087 1.74203 -1.42199 -0.36521 2.75396 -2.60380 0.51537 3.05705 0.96419 -1.16569 -1.14161 3.04872 0.91884 1.08681 -1.00604 -3.13593 0.00439 -3.13865 2.15331 -0.98973 -2.14753 0.99262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000017 0.004831 0.001424 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.140381e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 9 10 11 14 25 14 8 10 18 11 12 19 11 15 16 10 13 17 14 20 21 22 23 24 2.0656 1.2701 1.2722 1.4053 0.9944 1.2446 1.458 1.3746 1.0285 1.3725 1.4645 1.023 1.5373 1.1089 1.108 1.5382 1.5238 1.1031 1.5182 1.1072 1.1074 1.1074 1.1019 1.1012 -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|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 14 8 8 10 11 11 12 6 6 6 11 11 15 1 1 1 10 10 13 2 2 6 3 3 7 7 7 7 14 14 20 9 9 9 22 22 23 4 4 5 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 25 10 18 18 12 19 19 11 15 16 15 16 16 10 13 17 13 17 17 6 9 9 7 8 8 14 20 21 20 21 21 22 23 24 23 24 24 5 12 12 110.2037 121.1378 115.2151 123.3991 120.5883 121.9033 117.5024 107.9192 110.6013 110.6197 110.6476 110.7076 106.3702 107.1999 109.4853 102.1025 113.0266 111.5909 112.7043 122.4679 122.5127 115.0067 122.5561 121.8395 115.6041 113.045 110.8181 111.027 108.1955 108.0672 105.3408 109.1264 111.0895 110.3661 108.7643 107.6131 109.7973 122.894 111.8529 125.253 -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 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 25 25 10 10 10 18 18 18 8 8 18 18 12 12 19 19 11 11 11 19 19 19 6 6 15 15 16 16 1 1 13 13 17 17 1 1 1 10 10 10 17 17 17 7 7 20 20 21 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 14 14 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 5 12 11 15 16 11 15 16 2 9 2 9 3 8 3 8 14 20 21 14 20 21 3 7 3 7 3 7 2 6 2 6 2 6 22 23 24 22 23 24 22 23 24 4 5 4 5 4 0.2007 -179.871 -178.1288 -56.9664 60.6239 -3.6621 117.5003 -124.9093 -3.3689 177.8991 -177.3711 3.897 0.3949 -179.4221 179.4839 -0.3331 177.9565 56.3023 -60.4023 -1.1715 -122.8257 120.4697 0.4013 -179.7803 -120.7323 59.0861 121.5939 -58.5877 99.667 -81.6017 -21.0618 157.6694 -149.3224 29.4089 175.1442 55.233 -66.798 -65.4355 174.6533 52.6223 62.2444 -57.6668 -179.6978 0.2001 -179.8737 123.3191 -56.7546 -123.093 -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|-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 0 0 0 0 255.98989999999986 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0.00017 0.01245 -0.02186 0.07561 0.04819 -0.01103 0.00514 0.00119 -0.00668 -0.00058 0.00053 -0.00360 0.02735 -0.01303 -0.00095 -0.00995 0.00419 -0.03298 0.08652 -0.46780 -0.69197 -0.86906 -0.69389 0.07598 -0.01213 0.29639 0.11047 -0.19579 0.02886 -0.10608 0.12466 0.01001 0.06983 0.51742 0.21072 0.13703 -0.38948 0.35422 -0.48663 -0.19120 -0.01390 -0.09440 0.12310 0.14816 -0.15667 -0.20326 0.05656 0.01262 -0.09868 0.16001 0.21226 0.03291 0.73545 0.01407 -0.05586 0.25777 0.24779 -0.26549 0.22348 0.03897 0.35697 0.17856 -0.12102 0.12911 0.09688 0.11219 -0.12398 0.01958 0.08131 0.11616 -0.09294 0.00649 -0.00443 -0.21690 -0.02805 0.10274 -0.00552 -0.01765 -0.59369 -0.05639 0.28500 0.16875 0.52286 0.46308 -0.31680 -1.16315 0.66132 -0.01225 -0.70729 -1.10134 -0.33818 -0.39692 -0.53637 0.12737 -0.07430 0.16321 -0.10364 0.09623 -0.14531 -0.03842 -0.13495 -0.53701 -0.24516 0.15881 0.27530 -0.03683 -0.14318 -0.30522 -0.15641 -0.20885 -0.01620 -0.02054 0.00050 -0.01764 -0.00993 0.02092 -0.06359 0.00665 0.00026 -0.01973 0.01235 -0.00653 0.00673 -0.00154 -0.00240 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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1.21407 0.76904 1.34419 1.25194 1.06435 0.51154 0.42884 0.27494 0.03148 0.02941 0.02942 1.13246 0.85923 0.97291 0.84107 1.21985 1.13410 1.04876 0.38714 0.33664 0.28133 1.13247 0.85922 0.97303 0.84327 1.28860 1.05582 1.05728 0.43533 0.36676 0.20925 1.13229 0.85944 0.95405 0.86188 1.19301 1.05794 1.22566 0.38859 0.24450 0.46030 1.13249 0.85920 0.97523 0.84031 1.09420 1.24748 1.05455 0.28469 0.37702 0.35969 1.15913 0.83119 0.82440 0.68867 1.01354 1.03165 1.07946 0.21240 0.19800 0.29235 1.15913 0.83118 0.82415 0.68765 0.96738 1.16483 0.99347 0.10576 0.45553 0.16798 1.17420 0.81420 0.73229 0.66646 0.81042 0.94005 0.94191 0.07597 0.20398 0.18920 1.17441 0.81399 0.72326 0.78776 0.90362 0.90307 0.78687 0.16198 0.25116 0.12916 1.17450 0.81416 0.79057 0.18486 0.87380 0.81940 0.81429 0.06529 0.04458 0.09388 1.17450 0.81414 0.79585 0.17727 0.87589 0.76133 0.86769 0.05525 0.12497 0.04471 1.17421 0.81424 0.73840 0.62911 0.83798 0.87840 0.97574 0.09642 0.09953 0.21882 1.17421 0.81433 0.72724 0.67122 0.90360 0.91805 0.90725 0.16890 0.20048 0.15725 1.17459 0.81403 0.81552 0.17539 0.80538 0.91825 0.74199 0.08773 0.10482 0.15200 0.51163 0.23332 0.51470 0.22978 0.51717 0.19003 0.49717 0.17456 0.49884 0.18807 0.50493 0.20344 0.51252 0.23364 0.51131 0.25977 0.51196 0.24958 0.50688 0.22117 0.47525 0.13420 -1.0921 4.5558 -3.3688 5.7703 -89.2617 -81.0953 -97.3377 0.9513 -7.1288 -1.1091 -0.0302 8.1363 -8.1061 0.9513 -7.1288 -1.1091 -4.2764 25.4788 -54.8956 36.7900 62.5913 -49.5106 50.9668 12.8146 -23.9014 -0.5940 -4609.2070 -716.5151 -641.5282 79.1102 106.5796 -170.4881 84.1245 145.2391 32.3944 -875.5119 -852.9124 -228.1049 71.7474 14.7047 -45.8838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.98989999999986 AuxInfo=1/0/N:13,8,12,9,11,14,10,1,7,6,3,4,5,2/CRV:5.3,6.3,7.3,11.1,13.1,14.1/rA:25BrO1O1OO1NNCCC3C3CCC3HHHHHHHHHHH/rB:;;;;;;s6;s1;s2s6s9;s3s7s8;s7;s9;s4s5s12;s8;s8;s9;s6;s7;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.710608 0.000000 5.337388 4.911462 0.000000 9.183373 7.260377 4.852358 0.000000 10.189438 8.890896 5.230943 2.328841 0.000000 3.490074 2.318822 2.674653 6.143674 7.299411 0.000000 6.778737 5.245069 2.319847 2.614886 3.671948 3.679932 0.000000 4.726284 2.816654 2.458723 4.759473 6.134818 1.457983 2.463882 0.000000 2.065560 2.465629 4.804385 8.581977 9.732771 2.458288 6.136246 3.833918 0.000000 2.917488 1.270074 4.042681 7.211884 8.560139 1.374573 4.897147 2.467348 1.538218 0.000000 5.525714 4.311083 1.272227 3.981048 4.884922 2.422430 1.372524 1.537286 4.849330 3.733989 0.000000 7.815582 6.652834 2.808713 2.422372 2.456597 4.886716 1.464501 3.840142 7.298548 6.188863 2.464608 0.000000 2.947621 2.871518 6.231387 9.736885 11.040649 3.758158 7.396728 4.996042 1.523840 2.553812 6.171835 8.632360 0.000000 9.127983 7.666155 4.307018 1.405294 1.244568 6.158394 2.488015 4.936331 8.608808 7.383109 3.774783 1.518153 9.883365 0.000000 4.747349 2.812113 3.185624 4.703317 6.280096 2.119684 2.765267 1.108878 4.192707 2.770990 2.189761 4.159957 5.289143 5.066598 0.000000 5.459427 2.819052 3.190191 4.727244 6.299978 2.119267 2.762357 1.108034 4.227785 2.794827 2.189887 4.163507 5.149674 5.084282 1.774806 0.000000 2.537451 3.314886 4.473930 8.666558 9.592731 2.598895 6.119135 4.043932 1.103052 2.198080 4.771850 7.137563 2.199173 8.532627 4.623740 4.458504 0.000000 3.428474 3.256019 2.159274 6.389074 7.225764 1.028533 3.798289 2.112177 2.646764 2.122223 2.429322 4.770512 4.096184 6.174292 2.839461 2.876341 2.403166 0.000000 7.161101 5.176561 3.242669 2.134058 3.822563 4.035328 1.022977 2.629014 6.459237 5.079036 2.101038 2.138900 7.603483 2.578209 2.670024 2.667911 6.587413 4.382262 0.000000 7.617504 6.972681 2.777986 3.164244 2.763172 5.069780 2.126787 4.201484 7.378769 6.394150 2.765066 1.107201 8.798704 2.140197 4.424427 4.763621 7.190021 4.804302 2.888464 0.000000 8.116605 7.002272 2.828208 3.161630 2.761653 5.105279 2.129549 4.226583 7.438442 6.438239 2.795194 1.107418 8.754396 2.138684 4.782490 4.443041 7.129780 4.868225 2.879538 1.760978 0.000000 3.947225 3.025733 6.370842 9.717807 11.051567 3.952423 7.435514 5.083346 2.157357 2.838876 6.260970 8.676004 1.107381 9.893696 5.517732 5.016603 2.546726 4.343100 7.608196 8.965019 8.705177 0.000000 3.061745 3.941957 6.910785 10.692160 11.886326 4.604988 8.280831 5.934123 2.178259 3.510007 7.002489 9.449986 1.101948 10.758907 6.241967 6.163177 2.545114 4.762007 8.560002 9.540762 9.530723 1.796009 0.000000 3.164379 2.627474 6.719205 9.818242 11.292406 4.104822 7.622806 5.164351 2.168605 2.754891 6.488446 8.940164 1.101241 10.099201 5.244124 5.285521 3.105563 4.627604 7.703001 9.121004 9.179008 1.782423 1.802508 0.000000 10.126844 8.122706 5.832654 0.994356 2.427194 7.111537 3.609182 5.708328 9.538681 8.143906 4.975026 3.292373 10.664649 1.982114 5.590948 5.620506 9.646817 7.379638 3.081589 3.954086 3.952376 10.630889 11.635964 10.707819 0.000000 1.3024419 0.1398716 0.1327353 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5565 NPrTT= 28042 LenC2= 4819 LenP2D= 15933. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 163 RedAO= T EigKep= 2.96D-03 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 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= 157 157 157 157 157 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -695.936010340965 -695.669653154440 0.266357186525 -696.179112022612 -0.509458868172 -696.236523658687 -0.057411636075 -696.309805521801 -0.073281863114 -696.314516105226 -0.004710583424 -696.315334406655 -0.000818301430 -696.315425536313 -0.000091129657 -696.315430204456 -0.000004668143 -696.315430532797 -0.000000328342 -696.315430702657 -0.000000169860 -696.315430721510 -0.000000018853 -696.315430722752 -0.000000001243 -696.315430723031 -0.000000000279 -696.315430723057 -0.000000000026 -696.315430723065 -0.000000000008 -696.315430723 16 6.852082318104e+02 -3.387322895926e+03 1.125295831507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=91637314. IVT= 100263 IEndB= 100263 NGot= 939524096 MDV= 850092173 LenX= 850092173 LenY= 850065163 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= 13366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.29658748e-01 1.79237226e+00 -1.32540719e+00 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 35 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.004362145 -0.012972047 0.028787647 0.022057766 -0.023481520 -0.036440826 0.001653733 -0.012051260 0.043971786 -0.024495927 0.001413862 -0.014577695 0.035045705 -0.019798975 0.013662196 -0.012913371 0.004095271 -0.009558514 -0.003073430 0.010725929 0.005079581 -0.010605682 -0.002402611 0.000968192 -0.010967066 0.001420977 -0.014866939 -0.009763369 0.029699380 0.029320086 0.018785383 0.008514407 -0.042748340 -0.011507792 0.005702822 -0.006283314 -0.005187888 -0.003576852 -0.002635372 -0.002936172 0.011531744 0.002672065 -0.000279181 -0.001205183 -0.006206741 0.001516390 0.008078970 -0.001565142 -0.002735964 0.004565786 0.003626007 -0.000901675 -0.001398148 0.004843352 -0.003305850 -0.002215825 -0.004038886 0.003468905 0.000608842 0.005921295 0.010351868 0.001107984 0.002249085 -0.001159409 0.004127391 -0.006226718 -0.004292424 0.000146058 0.003869724 0.004654883 -0.001514216 -0.000657613 0.002228420 -0.011122786 0.000835084 0.043971786 0.013700294 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -696.340234886107 -696.340352281117 -0.000117395010 -696.340352447778 -0.000000166661 -696.340352159756 0.000000288022 -696.340353289082 -0.000001129325 -696.340353301674 -0.000000012592 -696.340353303042 -0.000000001367 -696.340353303262 -0.000000000220 -696.340353303299 -0.000000000037 -696.340353303286 0.000000000013 -696.340353303 10 6.843801911946e+02 -3.282880328263e+03 1.073130032756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=91637314. IVT= 100263 IEndB= 100263 NGot= 939524096 MDV= 850092173 LenX= 850092173 LenY= 850065163 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= 13366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.849684 -18.801589 -18.764538 -18.742549 -14.058791 -14.037276 -10.076819 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0.612248 0.640471 0.665450 0.693082 0.702595 0.748205 0.754132 0.775559 0.783452 0.799331 0.802078 0.819751 0.854291 0.869292 0.884197 0.888919 0.909533 0.920280 0.959308 1.008044 1.030246 1.037105 1.058969 1.078803 1.091444 1.102778 1.124707 1.157159 1.194675 1.245864 1.299298 1.410768 1.455724 1.551507 1.634876 1.647948 1.675630 6.429345 22.345519 22.389288 22.405950 22.541650 22.546527 22.579057 22.623428 31.464202 31.482938 41.406956 41.491647 41.522574 41.547438 29.116450 29.116913 29.117829 29.117691 22.045074 22.044944 15.957624 15.957615 15.958123 15.956974 15.958917 15.956750 15.956443 2.511606 2.416881 2.844703 2.450195 2.121399 2.178594 1.023343 1.635368 1.237257 1.481604 1.764043 1.575140 1.766241 1.495838 1.591729 1.363174 1.219234 2.215866 1.453666 1.352580 1.788457 1.487621 1.131933 1.482448 2.239378 2.107856 1.447569 1.980136 1.502565 1.433250 1.441189 2.365847 1.225863 2.472142 1.922127 1.037228 0.865706 2.143737 1.876238 2.278996 1.575925 2.272642 2.127709 1.804467 1.638387 0.924530 0.849655 0.786563 0.563098 1.387176 1.535705 1.498269 1.315625 1.607850 1.709926 1.203930 2.012911 1.651720 1.135294 1.566420 1.662895 1.242773 1.271671 1.309893 1.583444 1.728504 2.039912 1.250894 1.226939 1.573468 1.267394 1.538056 1.531939 1.778352 1.330966 1.594258 1.874678 1.695831 1.954468 1.755220 2.181678 2.367480 2.804753 1.450612 1.495593 2.637748 2.347903 1.851199 2.327631 1.891176 2.396885 2.301569 2.226257 2.255362 2.465387 2.151143 2.798457 2.352139 2.236245 2.261104 2.422961 2.387325 2.489225 2.272754 2.586529 2.681729 2.623199 2.847183 2.820353 2.676019 2.870834 2.819332 2.937880 2.839746 2.753774 3.047929 2.937332 3.024741 2.859661 2.568643 2.797507 2.775724 2.581886 2.626720 2.723063 2.738188 2.768527 2.645771 2.677665 3.207394 3.867942 3.537765 4.709926 5.142041 5.165984 5.151310 3.146394 57.405786 57.400065 57.405076 57.386312 57.398325 57.387541 57.375173 80.073578 80.073241 105.854121 105.843356 105.845590 105.845503 6.843801911946D+02 PT4427.600S Thu Aug 3 03:59:01 2017 Mulliken charges: 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 Br O O O O N N C C C C C C C H H H H H H H H H H H 0.050786 -0.213491 -0.221027 -0.377662 -0.224877 -0.330775 -0.357048 -0.548682 -0.635265 0.324667 0.308399 -0.462858 -0.642529 0.210292 0.255053 0.255519 0.292803 0.328265 0.313093 0.291638 0.253833 0.228921 0.238455 0.271941 0.390546 0.00000 -14.03728 -10.07682 -10.03132 -10.01234 -9.98371 -9.97307 -9.96422 -9.89947 -1.05361 -0.97986 -0.97501 -0.95600 -0.87986 -0.85710 -0.76149 -0.73085 -0.68894 -0.67287 -0.60602 -0.59183 -0.56035 -0.54536 -0.51610 -0.47080 -0.47011 -0.44675 -0.44365 -0.44331 -0.43177 -0.42471 -0.40754 -0.39518 -0.37883 -0.37055 -0.36746 -0.35776 -0.35117 -0.33459 -0.32991 -0.31295 -0.30609 -0.26990 -0.25126 -0.24791 -0.24359 -0.23898 -0.22634 -0.21114 -0.08516 -0.08434 -0.05049 -0.00424 0.00167 0.03306 0.04256 0.04410 0.05773 0.07578 0.08855 0.09445 0.10153 0.11615 0.12243 0.12945 0.14021 0.15782 0.16117 0.16228 0.16772 0.18007 0.18296 0.18697 0.19298 0.21399 0.22438 0.22975 0.23628 0.26075 0.26164 0.27041 0.27633 0.29015 0.29819 0.32330 0.32496 0.33167 0.34481 0.36242 0.36562 0.38051 0.39073 0.41720 0.42156 0.43958 0.44475 0.45588 0.46542 0.46870 0.48846 0.49208 0.49759 0.50965 0.51866 0.56678 0.56969 0.58175 0.60467 0.61225 0.64047 0.66545 0.69308 0.70259 0.74820 0.75413 0.77556 0.78345 0.79933 0.80208 0.81975 0.85429 0.86929 0.88420 0.88892 0.90953 0.92028 0.95931 1.00804 1.03025 1.03711 1.05897 1.07880 1.09144 1.10278 1.12471 1.15716 1.19468 1.24586 1.29930 1.41077 1.45572 1.55151 1.63488 1.64795 1.67563 6.42935 22.34552 22.38929 22.40595 22.54165 22.54653 22.57906 22.62343 31.46420 31.48294 41.40696 41.49165 41.52257 41.54744 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84968 -18.80159 -18.76454 -18.74255 -14.05879 -14.03728 -10.07682 -10.03132 -10.01234 -9.98371 -9.97307 -9.96422 -9.89947 -1.05361 -0.97986 -0.97501 -0.95600 -0.87986 -0.85710 -0.76149 -0.73085 -0.68894 -0.67287 -0.60602 -0.59183 -0.56035 -0.54536 -0.51610 -0.47080 -0.47011 -0.44675 -0.44365 -0.44331 -0.43177 -0.42471 -0.40754 -0.39518 -0.37883 -0.37055 -0.36746 -0.35776 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0.21925 0.14445 0.31284 -0.13870 0.17035 0.00798 -0.00795 0.02917 -0.01414 -0.01421 -0.06781 -0.00868 -0.01150 0.00142 -0.00394 0.00011 -0.00633 0.00364 0.00670 0.00015 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21541 0.76820 1.35256 1.10164 1.18871 0.55660 0.33216 0.42054 0.03322 0.02497 0.03091 1.13253 0.85919 0.97363 0.86354 1.31459 1.02794 1.03127 0.45781 0.36199 0.23922 1.13252 0.85920 0.97137 0.86819 1.29749 1.04034 1.03903 0.45914 0.37303 0.24595 1.13234 0.85944 0.95102 0.88248 1.15801 1.22888 1.06523 0.39655 0.48114 0.29675 1.13256 0.85912 0.98080 0.85337 1.09914 1.05288 1.21791 0.23349 0.37203 0.40572 1.15914 0.83116 0.82615 0.70364 0.94776 1.15072 1.02081 0.07478 0.43708 0.21055 1.15912 0.83118 0.82354 0.70415 0.95165 1.15604 1.01729 0.07710 0.43706 0.22227 1.17423 0.81425 0.72938 0.66874 0.79466 0.96201 0.91311 0.06854 0.20204 0.12880 1.17455 0.81397 0.72735 0.79509 0.90187 0.78906 0.83784 0.13975 0.20500 0.17051 1.17454 0.81421 0.78982 0.22009 0.87764 0.75842 0.84849 0.01804 0.14835 0.02317 1.17453 0.81415 0.78930 0.24690 0.87983 0.75229 0.85144 0.05527 0.14921 0.05621 1.17423 0.81430 0.73723 0.63452 0.78872 0.97195 0.91299 0.01897 0.20416 0.12886 1.17423 0.81435 0.72751 0.68291 0.86660 0.93973 0.91117 0.13705 0.22293 0.15559 1.17468 0.81397 0.81067 0.23829 0.91721 0.72619 0.77924 0.09806 0.15920 0.09714 0.50499 0.22768 0.50576 0.22967 0.51176 0.19490 0.47688 0.16204 0.48259 0.15202 0.50118 0.21211 0.50174 0.21457 0.50526 0.26714 0.50839 0.25468 0.50409 0.22421 0.46697 0.13310 Mulliken charges: 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 Br O O O O N N C C C C C C C H H H H H H H H H H H -0.024931 -0.261701 -0.286286 -0.451842 -0.207031 -0.361781 -0.379398 -0.455771 -0.554988 0.327238 0.230856 -0.385928 -0.632075 0.185353 0.267329 0.264573 0.293346 0.361084 0.365389 0.286711 0.283694 0.227597 0.236932 0.271702 0.399928 0.00000 1.30737672e+00 5.24512144e-01 -8.93934678e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3230 1.3332 -2.2722 4.2406 -95.1002 -92.4486 -97.7786 -15.1839 -14.3222 -1.5287 0.0089 2.6606 -2.6695 -15.1839 -14.3222 -1.5287 95.6469 25.3021 -26.2660 56.2020 21.7420 -74.3827 91.3442 7.3951 -7.7244 3.8294 -7605.5974 -369.0945 -692.9865 -708.8055 -169.5852 -336.1270 37.1752 119.5671 29.8472 -1268.4183 -1284.8223 -169.4614 42.5206 53.5889 -147.1954 0 -696.3403533 4.949E-9 2.776E-5 0.006627,1.9780596,-1.9846865,-11.2888522,-10.6482029,-1.1365528 C01 [X(C7H11Br1N2O4)] 1.3073767 0.5245121 -0.8939347 @ -0.000013867 -0.000019277 0.000018985 -0.000009071 0.000031059 -0.000017524 0.000036393 -0.000047231 -0.000069068 0.000001454 0.000032506 0.000061833 0.000010794 0.000010031 0.000018703 0.000037236 0.000001102 0.000019281 -0.000016513 -0.000011383 -0.000050103 0.000015445 0.000031941 -0.000024960 -0.000003355 -0.000006523 -0.000045802 0.000026318 0.000023520 0.000033800 -0.000055129 0.000032335 0.000106132 0.000012913 -0.000028052 -0.000006073 0.000012299 -0.000007228 0.000017167 -0.000023580 -0.000042686 -0.000083031 0.000010255 -0.000007319 0.000003370 -0.000019892 -0.000002735 0.000004048 -0.000004028 -0.000002253 0.000003376 -0.000025085 -0.000031149 -0.000017700 0.000022731 0.000014599 0.000000699 -0.000001198 -0.000001344 0.000002108 0.000010459 0.000004372 0.000013558 0.000001995 -0.000002859 0.000003441 0.000001915 0.000000297 0.000010052 -0.000010720 0.000014288 -0.000001246 -0.000017769 0.000013985 -0.000001045 255.98989999999986 AuxInfo=1/0/N:13,8,12,9,11,14,10,1,7,6,3,4,5,2/CRV:5.3,6.3,7.3,11.1,13.1,14.1/rA:25BrO1O1OO1NNCCC3C3CCC3HHHHHHHHHHH/rB:;;;;;;s6;s1;s2s6s9;s3s7s8;s7;s9;s4s5s12;s8;s8;s9;s6;s7;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000108489 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H11BrN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.98989999999986 0 1 AuxInfo=1/0/N:13,8,12,9,11,14,10,1,7,6,3,4,5,2/CRV:5.3,6.3,7.3,11.1,13.1,14.1/rA:25BrO1O1OO1NNCCC3C3CCC3HHHHHHHHHHH/rB:;;;;;;s6;s1;s2s6s9;s3s7s8;s7;s9;s4s5s12;s8;s8;s9;s6;s7;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6189.inp" -scrdir="/scratch/" chk=000108489-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000108489 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 79 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 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 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| 0.000121 0.000040 0.085584 0.030796 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.720043e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 829.0297490550 163 375 163 53 53 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 25 25 25 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 0 0 0 0 255.98989999999986 AuxInfo=1/0/N:13,8,12,9,11,14,10,1,7,6,3,4,5,2/CRV:5.3,6.3,7.3,11.1,13.1,14.1/rA:25BrO1O1OO1NNCCC3C3CCC3HHHHHHHHHHH/rB:;;;;;;s6;s1;s2s6s9;s3s7s8;s7;s9;s4s5s12;s8;s8;s9;s6;s7;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.710609 0.000000 5.337388 4.911462 0.000000 9.183372 7.260377 4.852358 0.000000 10.189437 8.890896 5.230942 2.328842 0.000000 3.490074 2.318822 2.674653 6.143674 7.299411 0.000000 6.778736 5.245068 2.319847 2.614886 3.671948 3.679931 0.000000 4.726284 2.816654 2.458723 4.759473 6.134817 1.457983 2.463882 0.000000 2.065560 2.465630 4.804385 8.581976 9.732771 2.458288 6.136245 3.833918 0.000000 2.917488 1.270075 4.042681 7.211884 8.560139 1.374573 4.897147 2.467348 1.538218 0.000000 5.525714 4.311083 1.272226 3.981047 4.884922 2.422430 1.372524 1.537286 4.849329 3.733989 0.000000 7.815582 6.652834 2.808712 2.422372 2.456597 4.886715 1.464501 3.840142 7.298548 6.188862 2.464607 0.000000 2.947621 2.871519 6.231387 9.736885 11.040649 3.758158 7.396728 4.996043 1.523840 2.553812 6.171835 8.632359 0.000000 9.127983 7.666154 4.307018 1.405294 1.244569 6.158393 2.488015 4.936330 8.608807 7.383109 3.774782 1.518153 9.883365 0.000000 4.747349 2.812112 3.185624 4.703317 6.280097 2.119683 2.765266 1.108878 4.192706 2.770989 2.189761 4.159957 5.289142 5.066598 0.000000 5.459427 2.819051 3.190190 4.727244 6.299978 2.119267 2.762357 1.108034 4.227785 2.794827 2.189887 4.163507 5.149673 5.084281 1.774806 0.000000 2.537451 3.314887 4.473930 8.666558 9.592731 2.598896 6.119134 4.043932 1.103053 2.198080 4.771850 7.137562 2.199174 8.532627 4.623740 4.458504 0.000000 3.428473 3.256019 2.159274 6.389074 7.225763 1.028533 3.798289 2.112178 2.646763 2.122222 2.429322 4.770512 4.096183 6.174292 2.839461 2.876341 2.403166 0.000000 7.161101 5.176560 3.242668 2.134059 3.822564 4.035327 1.022977 2.629013 6.459237 5.079036 2.101038 2.138901 7.603483 2.578209 2.670024 2.667911 6.587413 4.382262 0.000000 7.617504 6.972681 2.777986 3.164244 2.763172 5.069779 2.126787 4.201484 7.378769 6.394150 2.765065 1.107201 8.798704 2.140196 4.424427 4.763621 7.190020 4.804302 2.888465 0.000000 8.116605 7.002272 2.828207 3.161630 2.761653 5.105278 2.129549 4.226583 7.438441 6.438238 2.795194 1.107417 8.754395 2.138684 4.782490 4.443041 7.129779 4.868225 2.879538 1.760977 0.000000 3.947225 3.025734 6.370843 9.717807 11.051567 3.952424 7.435515 5.083347 2.157359 2.838877 6.260971 8.676004 1.107381 9.893696 5.517732 5.016603 2.546727 4.343100 7.608196 8.965019 8.705177 0.000000 3.061745 3.941958 6.910785 10.692160 11.886326 4.604989 8.280831 5.934123 2.178260 3.510008 7.002490 9.449986 1.101948 10.758906 6.241967 6.163177 2.545115 4.762007 8.560002 9.540762 9.530722 1.796009 0.000000 3.164380 2.627474 6.719205 9.818241 11.292406 4.104823 7.622805 5.164351 2.168605 2.754891 6.488446 8.940164 1.101242 10.099200 5.244123 5.285521 3.105564 4.627604 7.703001 9.121004 9.179008 1.782423 1.802509 0.000000 10.126844 8.122706 5.832654 0.994356 2.427195 7.111536 3.609183 5.708327 9.538681 8.143906 4.975026 3.292374 10.664649 1.982115 5.590949 5.620507 9.646817 7.379639 3.081589 3.954087 3.952376 10.630889 11.635965 10.707819 0.000000 C7H11BrN2O4 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 0 0 0 0 255.98989999999986 AuxInfo=1/0/N:13,8,12,9,11,14,10,1,7,6,3,4,5,2/CRV:5.3,6.3,7.3,11.1,13.1,14.1/rA:25BrO1O1OO1NNCCC3C3CCC3HHHHHHHHHHH/rB:;;;;;;s6;s1;s2s6s9;s3s7s8;s7;s9;s4s5s12;s8;s8;s9;s6;s7;s12;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3024417 0.1398716 0.1327353 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= 5565 NPrTT= 28042 LenC2= 4819 LenP2D= 15933. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 163 RedAO= T EigKep= 2.96D-03 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 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= 157 157 157 157 157 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -695.967702016566 -695.301913819646 0.665788196920 -695.891376011469 -0.589462191823 -696.233263565465 -0.341887553996 -696.287556459678 -0.054292894213 -696.335308125340 -0.047751665662 -696.339819446833 -0.004511321493 -696.340278702845 -0.000459256012 -696.340323771274 -0.000045068430 -696.340345023535 -0.000021252261 -696.340345298992 -0.000000275456 -696.340345321182 -0.000000022191 -696.340345322395 -0.000000001213 -696.340345322762 -0.000000000367 -696.340345322778 -0.000000000016 -696.340345322775 0.000000000003 -696.340345323 16 6.843802699484e+02 -3.282880526010e+03 1.073130161684e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=91637582. IVT= 100531 IEndB= 100531 NGot= 939524096 MDV= 850091905 LenX= 850091905 LenY= 850064895 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= 13366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523679 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=91544670. 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= 13366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 76 vectors produced by pass 0 Test12= 7.47D-15 1.28D-09 XBig12= 1.81D+02 6.66D+00. AX will form 76 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.47D-15 1.28D-09 XBig12= 9.85D+01 3.26D+00. 75 vectors produced by pass 2 Test12= 7.47D-15 1.28D-09 XBig12= 2.43D-01 1.11D-01. 75 vectors produced by pass 3 Test12= 7.47D-15 1.28D-09 XBig12= 3.10D-04 1.78D-03. 56 vectors produced by pass 4 Test12= 7.47D-15 1.28D-09 XBig12= 3.06D-08 2.20D-05. 7 vectors produced by pass 5 Test12= 7.47D-15 1.28D-09 XBig12= 3.29D-12 2.88D-07. 2 vectors produced by pass 6 Test12= 7.47D-15 1.28D-09 XBig12= 8.54D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 366 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.539 0.668 113.980 -1.419 -3.891 86.873 208.422 0.583 226.963 5.514 -26.708 159.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT951.700S Thu Aug 3 04:03:30 2017 -18.84968 -18.80159 -18.76454 -18.74254 -14.05880 -14.03727 -10.07682 -10.03134 -10.01233 -9.98371 -9.97306 -9.96423 -9.89947 -1.05360 -0.97986 -0.97501 -0.95599 -0.87987 -0.85710 -0.76148 -0.73085 -0.68894 -0.67287 -0.60602 -0.59183 -0.56035 -0.54536 -0.51610 -0.47079 -0.47011 -0.44675 -0.44365 -0.44331 -0.43177 -0.42471 -0.40754 -0.39518 -0.37883 -0.37055 -0.36746 -0.35776 -0.35117 -0.33459 -0.32991 -0.31295 -0.30608 -0.26990 -0.25126 -0.24791 -0.24359 -0.23898 -0.22633 -0.21113 -0.08515 -0.08434 -0.05050 -0.00423 0.00167 0.03304 0.04258 0.04415 0.05773 0.07577 0.08855 0.09445 0.10154 0.11615 0.12243 0.12945 0.14021 0.15782 0.16117 0.16227 0.16772 0.18007 0.18297 0.18697 0.19298 0.21397 0.22437 0.22973 0.23623 0.26074 0.26166 0.27041 0.27634 0.29015 0.29819 0.32333 0.32499 0.33169 0.34486 0.36242 0.36563 0.38053 0.39073 0.41720 0.42157 0.43955 0.44472 0.45586 0.46540 0.46870 0.48847 0.49209 0.49764 0.50964 0.51868 0.56676 0.56969 0.58175 0.60466 0.61225 0.64048 0.66545 0.69305 0.70261 0.74823 0.75416 0.77559 0.78344 0.79935 0.80206 0.81975 0.85430 0.86929 0.88419 0.88891 0.90953 0.92028 0.95931 1.00804 1.03023 1.03710 1.05897 1.07879 1.09144 1.10278 1.12470 1.15715 1.19468 1.24585 1.29933 1.41074 1.45573 1.55151 1.63487 1.64794 1.67564 6.42933 22.34552 22.38929 22.40595 22.54165 22.54653 22.57905 22.62343 31.46419 31.48295 41.40696 41.49165 41.52257 41.54745 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 22 23 24 25 Br O O O O N N C C C C C C C H H H H H H H H H H H -0.024943 -0.261763 -0.286225 -0.451855 -0.207030 -0.361813 -0.379269 -0.455882 -0.554981 0.327416 0.230663 -0.386005 -0.632023 0.185406 0.267351 0.264615 0.293343 0.361062 0.365403 0.286727 0.283702 0.227583 0.236919 0.271679 0.399921 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br O O O O N N C C C C C C C -0.024943 -0.261763 -0.286225 -0.051934 -0.207030 -0.000752 -0.013866 0.076084 -0.261637 0.327416 0.230663 0.184423 0.104157 0.185406 0.00000 1.44618318e+00 8.15668677e-01 1.63046074e-01 1.54539001e+02 6.68261422e-01 1.13980293e+02 -1.41914960e+00 -3.89097795e+00 8.68730446e+01 -3.7179 -0.0004 -0.0004 0.0004 3.2464 9.6091 15.2248 22.0826 42.4248 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2169 22.0428 42.4241 49.6413 52.7948 81.0473 93.2664 132.9886 177.9365 194.0343 214.0205 225.9587 252.7805 269.5489 294.6483 325.2782 437.9134 491.6364 503.4504 543.4467 558.5399 561.3585 624.6306 627.0864 654.0340 681.5912 693.8800 728.4052 815.5010 897.3721 950.8059 977.8876 984.0068 988.4835 1058.0378 1062.8375 1078.5401 1105.9756 1138.5571 1185.0123 1203.0962 1216.5683 1218.2269 1230.5248 1299.4410 1308.5098 1329.4151 1349.3414 1393.9425 1455.3848 1459.1855 1460.8763 1470.9955 1475.1293 1502.2011 1603.0472 1626.8425 1689.7451 2973.8633 2990.6936 2996.3508 3016.2863 3036.2810 3061.8890 3088.6915 3129.3099 3456.8249 3535.0108 3539.4679 7.6326 6.3017 7.4145 5.5516 5.8250 6.2482 6.0456 4.7101 2.6419 4.2689 2.8308 1.2940 4.9411 3.4605 8.1193 5.9740 5.5611 1.8895 4.8979 4.1371 3.0775 3.6981 1.9384 1.7668 1.4423 1.3569 3.3738 4.0589 4.8460 4.5720 3.6685 1.9722 1.5313 2.0829 2.5342 1.9938 2.0404 3.1184 2.3574 1.5780 1.0981 1.0825 1.6339 1.7223 1.8158 1.7026 1.5659 1.8882 1.2138 1.0446 1.0799 1.0645 1.1195 2.2048 2.2350 9.3660 6.3924 9.3570 1.0592 1.0401 1.0602 1.1009 1.0998 1.0873 1.0932 1.1015 1.0781 1.0647 1.0784 0.0010 0.0018 0.0079 0.0081 0.0096 0.0242 0.0310 0.0491 0.0493 0.0947 0.0764 0.0389 0.1860 0.1481 0.4153 0.3724 0.6283 0.2691 0.7314 0.7199 0.5657 0.6866 0.4456 0.4094 0.3635 0.3714 0.9571 1.2688 1.8988 2.1692 1.9540 1.1112 0.8736 1.1991 1.6715 1.3270 1.3984 2.2474 1.8005 1.3056 0.9365 0.9440 1.4286 1.5365 1.8065 1.7176 1.6306 2.0255 1.3896 1.3037 1.3547 1.3385 1.4272 2.8267 2.9715 14.1807 9.9679 15.7409 5.5190 5.4810 5.6084 5.9013 5.9738 6.0059 6.1445 6.3551 7.5906 7.8393 7.9597 0.1353 0.5752 6.2678 0.6335 3.3682 7.4835 1.6254 10.1359 7.0390 3.3240 5.5277 1.0784 6.5200 14.8279 8.7310 9.2611 24.3389 41.8464 25.6493 53.3977 1.4406 3.4025 11.8500 14.9439 227.6607 97.8930 17.1664 3.1490 14.3622 23.5843 45.9639 0.9459 24.9427 1.3042 16.7156 11.6182 239.8291 9.3529 13.5739 17.5081 0.5400 0.3215 6.2360 16.4159 21.6695 45.0851 13.5659 7.2683 33.4268 21.0482 14.7510 2.7629 19.1903 706.2486 147.5604 256.6132 95.9477 260.5225 29.5627 11.6396 20.2682 12.8107 3.8164 8.7995 17.4164 9.4942 134.8422 27.1107 100.7837 35 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.11 -0.03 -0.06 -0.03 0.05 0.06 -0.02 0.12 0.17 -0.08 -0.14 -0.17 -0.09 -0.17 -0.21 -0.02 0.10 0.13 -0.03 0.08 0.12 -0.01 0.14 0.19 -0.04 -0.01 -0.02 -0.03 0.05 0.06 -0.02 0.11 0.16 -0.03 0.05 0.09 -0.09 -0.07 -0.09 -0.07 -0.10 -0.11 0.01 0.21 0.19 -0.02 0.12 0.27 -0.08 -0.01 -0.01 -0.02 0.09 0.13 -0.03 0.06 0.09 -0.15 0.04 0.22 0.10 0.16 0.08 -0.17 -0.06 -0.07 -0.09 -0.11 -0.15 -0.06 -0.07 -0.10 -0.10 -0.24 -0.29 0.11 -0.05 0.08 0.00 0.13 0.04 -0.10 -0.09 -0.19 0.01 0.11 0.19 -0.06 -0.08 -0.03 -0.04 0.08 0.00 -0.05 -0.03 -0.05 -0.03 0.07 0.02 -0.04 0.10 -0.04 -0.02 0.10 0.00 -0.06 -0.02 -0.08 -0.08 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