Gaussian 09 GINC-KIMIK2019 CBGUSER 000077616 EM64L-G09RevD.01 11-Jun-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 193.9849999999999 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16BrO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10324.inp" -scrdir="/scratch/" chk=000077616.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 000077616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 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 3 0 2 0 0 0 0 0 0 0 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 4 4 4 5 6 6 7 7 8 8 9 5 10 10 15 16 5 6 10 7 8 11 9 12 9 13 14 1.8976 1.2416 1.3902 1.0151 1.0145 1.3948 1.3949 1.458 1.3949 1.395 1.0871 1.3948 1.0871 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 15 5 5 6 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 16 16 6 10 10 4 7 7 8 11 11 9 12 12 9 13 13 8 14 14 3 4 4 122.0873 120.9568 116.9558 120.0031 122.1956 117.8013 121.7041 118.2976 119.9982 119.9948 120.7845 119.2206 120.0043 121.0742 118.9215 120.002 120.0031 119.9949 119.9976 120.019 119.9834 121.1179 121.2766 117.5993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 6 6 10 10 5 5 10 10 5 5 6 6 1 1 4 4 4 4 11 11 5 5 12 12 6 6 13 13 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 2 4 2 4 1 7 1 7 8 11 8 11 2 3 2 3 9 12 9 12 9 13 9 13 8 14 8 14 7 14 7 14 179.5055 0.3974 -0.4709 -179.5791 -179.9494 0.0096 0.0332 179.9922 -0.0097 -179.98 -179.9931 0.0365 90.9093 -89.9841 -89.1077 89.9989 179.9604 -0.0325 0.0 -179.9929 0.0002 -179.9853 179.971 -0.0145 -0.0095 179.9988 179.9836 -0.0081 0.0094 -179.9989 179.9949 -0.0134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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= 2556 NPrTT= 12933 LenC2= 2483 LenP2D= 9193. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 8.15D-04 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00937 0.01798 0.01863 0.02046 0.02141 0.02155 0.02159 0.02170 0.02172 0.02308 0.02533 0.04712 0.14373 0.15212 0.15926 0.16004 0.16026 0.16073 0.17490 0.22032 0.22387 0.23617 0.24592 0.25882 0.27381 0.34663 0.35126 0.35270 0.35309 0.36177 0.41884 0.42412 0.44906 0.45276 0.45516 0.46470 0.46686 0.47835 0.52393 0.71521 0.84179 RFO step: Lambda=-7.72894047D-09. 1 2 3 0.00175332 0.00000256 0.00000000 0.00000164 0.00000013 0.00000013 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 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 3.76056 2.40420 2.60172 1.92775 1.92733 2.68612 2.69627 2.88722 2.67010 2.65477 2.06973 2.66568 2.06635 2.66982 2.06851 2.06931 2.15313 2.03598 2.09405 2.02671 2.28194 1.97454 2.17692 1.97448 2.13177 2.14065 2.01716 2.12538 2.09312 2.09188 2.09819 2.08774 2.09332 2.10212 2.08638 2.08540 2.11140 2.10374 2.08975 2.08968 -3.13742 0.00940 -0.00302 -3.13939 3.13674 -0.00091 -0.00396 3.14157 0.00158 -3.13851 -3.14075 0.00235 3.10850 -0.03827 -0.03222 3.10420 -3.13867 0.00244 -0.00060 3.14051 -0.00073 3.14108 3.13927 -0.00211 0.00151 -3.14120 -3.13960 0.00088 -0.00086 -3.14133 3.14052 0.00005 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 0.00001 -0.00005 0.00002 0.00000 -0.00003 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00053 -0.00097 0.00031 -0.00013 0.00023 -0.00007 0.00002 -0.00028 -0.00007 -0.00033 0.00010 -0.00016 0.00286 0.00329 0.00265 0.00308 -0.00010 -0.00005 0.00016 0.00021 0.00012 0.00008 0.00040 0.00035 -0.00011 -0.00001 -0.00016 -0.00006 -0.00003 -0.00012 0.00002 -0.00008 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00004 -0.00003 0.00007 0.00000 -0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00012 0.00010 -0.00004 -0.00007 0.00005 0.00001 -0.00006 -0.00010 -0.00004 -0.00003 0.00005 0.00006 0.00056 0.00058 0.00045 0.00047 -0.00001 -0.00002 0.00003 0.00002 0.00004 0.00004 0.00003 0.00003 -0.00004 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00005 0.00002 -0.00041 -0.00087 0.00026 -0.00020 0.00027 -0.00007 -0.00005 -0.00039 -0.00011 -0.00036 0.00015 -0.00010 0.00341 0.00387 0.00310 0.00355 -0.00011 -0.00007 0.00020 0.00023 0.00016 0.00012 0.00043 0.00039 -0.00015 -0.00003 -0.00019 -0.00007 -0.00002 -0.00014 0.00002 -0.00010 3.76052 2.40421 2.60174 1.92774 1.92733 2.68613 2.69625 2.88717 2.67010 2.65476 2.06973 2.66567 2.06634 2.66981 2.06851 2.06931 2.15315 2.03596 2.09406 2.02674 2.28192 1.97453 2.17694 1.97449 2.13175 2.14063 2.01716 2.12539 2.09312 2.09187 2.09820 2.08775 2.09332 2.10212 2.08639 2.08540 2.11140 2.10377 2.08971 2.08970 -3.13783 0.00852 -0.00275 -3.13958 3.13701 -0.00098 -0.00401 3.14119 0.00147 -3.13887 -3.14059 0.00225 3.11192 -0.03440 -0.02912 3.10775 -3.13877 0.00237 -0.00040 3.14074 -0.00057 3.14119 3.13970 -0.00172 0.00136 -3.14123 -3.13979 0.00081 -0.00089 -3.14147 3.14054 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.008366 0.001753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.555320e-08 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 4 4 4 5 6 6 7 7 8 8 9 5 10 10 15 16 5 6 10 7 8 11 9 12 9 13 14 1.99 1.2722 1.3768 1.0201 1.0199 1.4214 1.4268 1.5278 1.413 1.4048 1.0953 1.4106 1.0935 1.4128 1.0946 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 15 5 5 6 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 16 16 6 10 10 4 7 7 8 11 11 9 12 12 9 13 13 8 14 14 3 4 4 123.3655 116.6531 119.9801 116.1218 130.7456 113.1326 124.7284 113.1296 122.1417 122.65 115.5745 121.7754 119.9267 119.8558 120.2174 119.6188 119.9383 120.4429 119.5409 119.4847 120.9744 120.5354 119.7341 119.7298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 16 16 6 6 10 10 5 5 10 10 5 5 6 6 1 1 4 4 4 4 11 11 5 5 12 12 6 6 13 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 10 10 10 10 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 2 4 2 4 1 7 1 7 8 11 8 11 2 3 2 3 9 12 9 12 9 13 9 13 8 14 8 14 7 14 7 -179.7609 0.5383 -0.1728 -179.8735 179.7218 -0.0523 -0.227 179.9989 0.0907 -179.8232 -179.9515 0.1346 178.1042 -2.1926 -1.8458 177.8574 -179.8323 0.1399 -0.0342 179.938 -0.0416 179.9705 179.867 -0.1209 0.0862 -179.9774 -179.8859 0.0505 -0.0494 -179.9848 179.9384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 193.9849999999999 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16BrO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 3.686271 0.000000 3.724870 2.293104 0.000000 2.885840 2.355199 2.436459 0.000000 1.897597 3.264523 3.317393 1.394759 0.000000 4.184605 3.191810 3.258377 1.394874 2.415930 0.000000 2.838310 4.517515 4.555815 2.415854 1.394854 2.789649 0.000000 4.686785 4.465348 4.513119 2.416003 2.789688 1.394959 2.415835 0.000000 4.151963 5.004907 5.043563 2.789708 2.416001 2.415989 1.394844 1.394756 0.000000 3.191614 1.241620 1.390187 1.457974 2.497600 2.443034 3.767404 3.731550 4.246977 0.000000 5.049073 3.241449 3.312151 2.163264 3.406318 1.087118 3.876694 2.146707 3.395834 2.655220 0.000000 2.949784 5.359668 5.388981 3.408165 2.166293 3.876641 1.087129 3.393642 2.143388 4.659578 4.963607 0.000000 5.772799 5.269007 5.312588 3.400251 3.875768 2.154218 3.400035 1.086080 2.153950 4.596366 2.468765 4.287505 0.000000 4.991934 6.070554 6.102442 3.875847 3.400388 3.400158 2.154334 2.153876 1.086139 5.333039 4.290446 2.463999 2.480510 0.000000 3.868710 3.210660 1.015101 2.640474 3.356298 3.316751 4.425750 4.395922 4.859798 2.112420 3.456422 5.220183 5.164507 5.857315 0.000000 4.377093 2.561008 1.014516 3.371895 4.237774 4.165614 5.525541 5.470493 6.042838 2.100673 4.067698 6.327469 6.228619 7.107458 1.730125 0.000000 1.1631605 0.9022752 0.5588083 -9.92476 -9.92470 -9.92233 -9.91968 -0.96616 -0.83564 -0.81982 -0.76671 -0.71680 -0.68360 -0.60363 -0.56898 -0.53976 -0.50480 -0.47760 -0.44539 -0.43822 -0.40858 -0.39384 -0.36879 -0.35675 -0.35426 -0.33383 -0.32457 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-0.14163 -0.31048 -0.12695 -0.92315 0.42722 0.90334 0.47564 -0.75756 -1.45742 -2.40108 -2.02245 -1.13299 2.18413 -2.58565 0.13048 -0.31529 -0.08239 0.10154 -0.01387 -0.10747 -0.00652 0.05481 -0.03244 0.01480 0.01261 -0.00006 0.00002 -0.00021 -0.00004 -0.00024 -0.00012 -0.00002 -0.00009 -0.00008 0.02248 0.10956 -0.05928 0.00158 -0.02459 0.00690 -0.04312 -0.01801 0.10942 0.19297 -0.13860 -0.02327 -0.03572 -0.00203 0.00206 0.05908 -0.00693 0.04116 0.05070 -0.00577 -0.00205 -0.00435 0.00595 -0.00228 -0.01031 0.05182 0.00887 0.00754 0.00125 0.00101 -0.06272 -0.00170 0.02661 -0.06513 0.06639 0.07446 -0.06813 -0.02957 -0.02407 -0.02279 -0.02955 0.01211 -0.02135 -0.09355 0.10584 0.05568 -0.00594 0.00054 -0.01953 0.03898 0.02023 -0.02973 0.07811 0.02393 -0.01836 0.00754 0.05188 -0.05104 -0.03425 0.03037 -0.00712 0.02385 0.06028 0.07939 0.19226 -0.07368 -0.16480 0.05886 0.18050 -0.00002 0.05733 -0.05314 -0.00827 0.05213 0.03821 -0.07441 0.05191 -0.15943 0.24902 0.01396 -0.61609 0.09502 0.83338 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0.19319 -0.11650 -0.25049 -0.18015 -0.00743 -0.12201 0.17966 -0.01272 0.02436 -0.03117 0.01898 -0.00353 -0.00288 0.00639 -0.04671 -0.00602 0.00000 0.00010 0.00012 -0.00008 -0.00011 0.00000 -0.00008 0.00000 0.00003 0.02650 0.09865 -0.06190 0.00354 -0.04374 0.01449 -0.09449 -0.02889 0.09473 -0.08213 0.19269 0.05310 0.09157 0.02633 0.00144 -0.06296 -0.00642 -0.00815 -0.04546 0.00498 0.00250 -0.00250 0.03428 -0.00325 -0.01385 0.00787 -0.03514 -0.02337 -0.01126 0.00798 -0.04423 -0.00861 -0.00934 -0.11920 -0.00540 -0.02892 0.08462 0.02647 -0.04749 0.00943 -0.07017 -0.00280 -0.02734 0.01252 -0.04350 -0.08537 -0.08112 -0.01241 -0.02202 -0.02257 -0.00652 0.01513 0.03866 -0.01539 -0.04664 -0.00162 -0.03826 0.05592 -0.10751 -0.01840 -0.02319 0.09964 0.05821 0.14220 0.06322 -0.11446 -0.07596 0.04602 0.02259 -0.03409 0.04160 0.03749 0.05062 -0.14707 -0.05328 -0.04862 -0.06243 0.16261 -0.34114 0.43305 -0.33456 0.33321 0.35663 0.50478 -0.06398 0.05423 -0.65178 0.52437 -0.23351 0.27027 0.42813 0.43958 0.04508 -0.02216 -0.04544 0.00367 0.00084 0.00403 -0.00602 0.00047 0.00375 -0.00032 -0.00556 -0.00345 0.00008 0.00056 -0.00029 0.00092 0.00202 0.00064 0.00071 0.00041 0.00049 0.00761 -0.00576 -0.01503 0.00306 -0.01353 0.00416 -0.03628 -0.01098 0.04942 -0.02255 0.09788 0.03458 0.05559 0.01436 -0.00877 -0.08076 -0.00847 -0.02237 -0.06996 0.01442 0.00385 -0.01500 0.04938 -0.00645 -0.02122 0.00420 -0.11593 -0.08278 -0.03715 0.02479 -0.45170 0.10162 -0.20831 -1.20096 0.04628 -0.58065 1.28091 0.41501 -0.47146 0.10716 -0.61579 -0.40579 -0.17549 -0.13981 0.37863 -0.43071 -0.72349 0.06807 -0.25733 -0.41222 0.14587 0.13370 -0.15836 0.06177 -0.16902 0.26628 -0.16166 0.19248 -0.31829 -0.15028 -0.18826 -0.00096 0.24071 -0.13002 0.23437 0.01891 -0.29955 0.18227 0.06316 -0.18384 0.31328 -0.03529 0.19464 -0.73564 0.41319 -0.19546 0.49205 -1.00092 1.69164 -1.01133 0.29763 -0.61812 -0.49431 -0.97989 -1.04318 0.49578 -0.01882 0.24253 0.14955 -0.10955 -0.44215 -0.52706 -0.25145 -0.30488 -0.22365 -0.07660 -0.00171 -0.03595 0.04360 0.01408 -0.03363 -0.03172 -0.02855 -0.02674 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21312 0.79547 1.27014 1.04850 1.35872 0.42616 0.25371 0.53655 0.02093 0.01654 0.02181 1.13250 0.85920 0.97492 0.84984 1.24777 1.02005 1.12008 0.37645 0.36540 0.26991 1.15916 0.83129 0.83088 0.70862 0.98995 1.17766 0.96923 0.21798 0.54710 0.16672 1.17424 0.81390 0.76148 0.32376 0.92504 0.92132 0.81145 -0.07234 -0.29579 0.20029 1.17442 0.81389 0.73968 0.74024 0.91167 0.83334 0.82927 0.10135 -0.01854 0.28572 1.17436 0.81403 0.75578 0.52862 0.92999 0.93792 0.76356 0.05650 0.17065 0.23570 1.17436 0.81405 0.75750 0.49183 0.90998 0.95342 0.76896 -0.03372 0.12808 0.21719 1.17438 0.81414 0.75710 0.49912 0.92794 0.94149 0.75737 0.01733 0.09430 0.23784 1.17439 0.81414 0.75853 0.50873 0.94986 0.91752 0.75640 0.15738 -0.04416 0.23558 1.17448 0.81394 0.79202 0.24906 0.92318 0.74410 0.84837 0.14555 0.18069 0.04503 0.51724 0.22027 0.51584 0.22897 0.51916 0.23897 0.51861 0.23766 0.49381 0.18144 0.49011 0.17259 -2.0691 1.2866 3.8833 4.5844 -59.8818 -63.8481 -68.9786 0.2243 9.9586 1.9763 4.3543 0.3880 -4.7424 0.2243 9.9586 1.9763 -25.5395 74.0437 9.3337 -11.1546 23.2691 25.5490 2.1195 23.3253 -2.8036 5.5314 -970.4944 -888.6941 -167.6081 47.8638 67.6937 17.0600 -4.6642 18.1138 3.6517 -321.8851 -224.4118 -199.5148 14.5062 -5.0550 16.9215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.9849999999999 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16BrO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 4.854579 0.000000 3.199911 2.300865 0.000000 3.033724 2.425097 2.513187 0.000000 1.990002 3.779617 3.140917 1.421434 0.000000 4.317387 2.727557 3.737013 1.426806 2.417049 0.000000 2.857545 4.897374 4.547589 2.480715 1.412957 2.802624 0.000000 4.794132 4.128595 4.978176 2.484387 2.812110 1.404845 2.439481 0.000000 4.209383 5.039578 5.309250 2.872989 2.444383 2.435463 1.410616 1.412808 0.000000 3.584358 1.272249 1.376770 1.527849 2.681378 2.466358 3.948701 3.801713 4.388590 0.000000 5.172145 2.247272 3.909612 2.141159 3.391818 1.095256 3.897254 2.189445 3.441531 2.534395 0.000000 2.877419 5.886551 5.242300 3.463234 2.174947 3.896050 1.093464 3.433483 2.176714 4.848758 4.990531 0.000000 5.888214 4.720399 5.897036 3.467755 3.906641 2.169481 3.435714 1.094609 2.182046 4.633920 2.527942 4.345003 0.000000 5.021345 6.101204 6.390802 3.967939 3.433514 3.434942 2.170132 2.188044 1.095032 5.482918 4.361478 2.499916 2.530992 0.000000 2.357372 3.236046 1.020121 2.736998 2.868000 4.124214 4.258562 5.193214 5.249682 2.116837 4.526911 4.769856 6.202847 6.284539 0.000000 4.105303 2.487514 1.019898 3.424629 4.157528 4.513893 5.560817 5.829993 6.271448 2.048285 4.486948 6.261221 6.681853 7.360440 1.766531 0.000000 1.1655605 0.8358897 0.4868430 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= 113 113 113 113 113 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 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 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 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 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 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= 2556 NPrTT= 12933 LenC2= 2481 LenP2D= 9146. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 8.36D-04 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 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= 112 112 112 112 112 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -412.978637478088 -412.758284880433 0.220352597655 -413.070982762947 -0.312697882514 -413.156433864389 -0.085451101442 -413.170332333201 -0.013898468812 -413.182724606190 -0.012392272990 -413.183480656741 -0.000756050551 -413.183535251328 -0.000054594587 -413.183544319688 -0.000009068360 -413.183545001435 -0.000000681747 -413.183545044874 -0.000000043439 -413.183545049681 -0.000000004807 -413.183545050834 -0.000000001153 -413.183545050921 -0.000000000087 -413.183545050931 -0.000000000010 -413.183545050927 0.000000000004 -413.183545051 16 4.028751914173e+02 -1.879697070837e+03 6.029980465417e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21757467. IVT= 58245 IEndB= 58245 NGot= 939524096 MDV= 918719391 LenX= 918719391 LenY= 918706181 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.14049329e-01 5.06197372e-01 1.52781215e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.013198717 -0.018974565 0.000111769 0.019097050 0.003007743 -0.032038731 -0.009496961 0.001160765 0.005138680 -0.005263433 -0.000969911 0.010251399 -0.010693273 0.003629340 0.000341305 -0.006329151 0.010646556 0.000406943 -0.009305201 -0.010931480 -0.000717287 -0.006136881 0.011378634 -0.000871051 -0.009567948 0.000827732 0.000349002 0.027787788 -0.000209527 0.020105854 0.005136824 0.003274246 -0.000194823 -0.000154261 -0.005492113 -0.000096434 -0.003156358 0.005284953 -0.000079190 -0.005912747 -0.001404626 0.000122312 -0.004187820 -0.001090478 0.002506144 0.004983656 -0.000137269 -0.005335891 0.032038731 0.009499107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -413.195714511489 -413.195797656560 -0.000083145072 -413.195797955955 -0.000000299394 -413.195797831859 0.000000124096 -413.195798086614 -0.000000254755 -413.195798089322 -0.000000002709 -413.195798089379 -0.000000000057 -413.195798089418 -0.000000000039 -413.195798089415 0.000000000003 -413.195798089 9 4.023128472088e+02 -1.862883017206e+03 5.948766940142e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21756090. IVT= 58245 IEndB= 58245 NGot= 939524096 MDV= 918719391 LenX= 918719391 LenY= 918706181 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= 6441 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 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 -18.736069 -14.023662 -10.016555 -9.987012 -9.948909 -9.935890 -9.933732 -9.926487 -9.924522 -0.950929 -0.832682 -0.813342 -0.765919 -0.710945 -0.686427 -0.596796 -0.564185 -0.542832 -0.505204 -0.475425 -0.446333 -0.423703 -0.401975 -0.392769 -0.383715 -0.360444 -0.344455 -0.335268 -0.323670 -0.295342 -0.278237 -0.249710 -0.238009 -0.230781 -0.211906 -0.087381 -0.072369 -0.061072 0.002359 0.027992 0.042398 0.043476 0.081381 0.092955 0.109323 0.113461 0.122145 0.131847 0.164108 0.177253 0.182690 0.207513 0.220924 0.251504 0.260477 0.264744 0.265950 0.288216 0.323668 0.334087 0.339440 0.349044 0.353632 0.364619 0.368740 0.376223 0.377146 0.400094 0.410643 0.416460 0.419130 0.433988 0.448898 0.486455 0.491097 0.494660 0.514226 0.528076 0.552363 0.581283 0.596575 0.626569 0.674157 0.712487 0.722840 0.750595 0.780949 0.827965 0.869346 0.894541 0.937966 0.960653 0.979300 0.991961 1.044674 1.070652 1.103065 1.130407 1.204304 1.281823 1.346838 1.447146 1.696680 8.258517 22.244944 22.481886 22.542893 22.551550 22.641016 22.653534 22.754329 31.468082 41.555533 29.117711 22.045005 15.958184 15.957181 15.954827 15.954830 15.955833 15.955416 15.954201 2.460842 2.051154 1.423253 0.901864 1.650305 1.516011 1.606324 1.474625 1.629107 1.327236 1.196077 1.403189 1.398968 1.345260 1.146569 1.141204 2.097181 1.190341 1.494298 1.431469 0.817558 0.874454 1.248515 1.093301 2.013939 2.370194 1.637123 1.483590 1.418000 1.940786 0.480740 0.282840 0.230950 1.281923 1.875664 1.299909 1.280304 1.230566 1.403081 1.387667 1.896924 0.992943 1.304327 1.132848 1.138348 1.630686 1.640523 1.318113 1.279828 1.515550 1.336251 1.602404 2.033882 1.608218 1.463065 1.617379 1.504945 1.684054 1.934136 1.894422 2.190521 1.487700 2.373342 1.066736 2.343234 2.197582 1.553485 1.993870 2.520354 2.449641 1.945139 3.344859 1.829965 2.114438 2.187950 2.615686 2.326061 2.665334 2.886758 2.684148 2.974555 2.854810 3.010420 2.960473 3.059886 2.828235 2.833816 2.874738 2.648023 2.676477 2.713828 3.446406 2.958413 5.082471 3.576871 57.408283 57.405647 57.404545 57.394327 57.392004 57.392444 57.381246 80.072709 105.844772 4.023128472088D+02 PT1372.600S 2017-06-11T09:22:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O N C C C C C C C H H H H H H 0.038346 -0.216127 -0.598593 0.436643 -0.411026 -0.367116 -0.181652 -0.221005 -0.228367 0.083570 0.262489 0.255196 0.241869 0.243726 0.324745 0.337300 0.00000 -9.93589 -9.93373 -9.92649 -9.92452 -0.95093 -0.83268 -0.81334 -0.76592 -0.71095 -0.68643 -0.59680 -0.56418 -0.54283 -0.50520 -0.47542 -0.44633 -0.42370 -0.40198 -0.39277 -0.38372 -0.36044 -0.34445 -0.33527 -0.32367 -0.29534 -0.27824 -0.24971 -0.23801 -0.23078 -0.21191 -0.08738 -0.07237 -0.06107 0.00236 0.02799 0.04240 0.04348 0.08138 0.09295 0.10932 0.11346 0.12215 0.13185 0.16411 0.17725 0.18269 0.20751 0.22092 0.25150 0.26048 0.26474 0.26595 0.28822 0.32367 0.33409 0.33944 0.34904 0.35363 0.36462 0.36874 0.37622 0.37715 0.40009 0.41064 0.41646 0.41913 0.43399 0.44890 0.48645 0.49110 0.49466 0.51423 0.52808 0.55236 0.58128 0.59658 0.62657 0.67416 0.71249 0.72284 0.75059 0.78095 0.82797 0.86935 0.89454 0.93797 0.96065 0.97930 0.99196 1.04467 1.07065 1.10306 1.13041 1.20430 1.28182 1.34684 1.44715 1.69668 8.25852 22.24494 22.48189 22.54289 22.55155 22.64102 22.65353 22.75433 31.46808 41.55553 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 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 -18.73607 -14.02366 -10.01656 -9.98701 -9.94891 -9.93589 -9.93373 -9.92649 -9.92452 -0.95093 -0.83268 -0.81334 -0.76592 -0.71095 -0.68643 -0.59680 -0.56418 -0.54283 -0.50520 -0.47542 -0.44633 -0.42370 -0.40198 -0.39277 -0.38372 -0.36044 -0.34445 -0.33527 -0.32367 -0.29534 -0.27824 -0.24971 -0.23801 -0.23078 -0.21191 -0.08738 -0.07237 -0.06107 0.00236 0.02799 0.04240 0.04348 0.08138 0.09295 0.10932 0.11346 0.12215 0.13185 0.16411 0.17725 0.18269 0.20751 0.22092 0.25150 0.26048 0.26474 0.26595 0.28822 0.32367 0.33409 0.33944 0.34904 0.35363 0.36462 0.36874 0.37622 0.37715 0.40009 0.41064 0.41646 0.41913 0.43399 0.44890 0.48645 0.49110 0.49466 0.51423 0.52808 0.55236 0.58128 0.59658 0.62657 0.67416 0.71249 0.72284 0.75059 0.78095 0.82797 0.86935 0.89454 0.93797 0.96065 0.97930 0.99196 1.04467 1.07065 1.10306 1.13041 1.20430 1.28182 1.34684 1.44715 1.69668 8.25852 22.24494 22.48189 22.54289 22.55155 22.64102 22.65353 22.75433 31.46808 41.55553 0.00003 0.00008 -0.00027 0.00029 -0.00019 -0.00012 -0.00016 -0.00013 -0.00015 0.00716 0.10157 0.20917 0.47503 -0.03790 0.25801 0.06597 0.09194 -0.03416 0.09942 -0.06107 -0.03399 -0.06074 -0.04165 0.08227 -0.00224 0.00397 -0.00025 -0.02689 0.01131 -0.00048 -0.00945 -0.00032 -0.00039 -0.00049 -0.01332 0.00037 -0.18742 -0.00213 0.00121 -0.00387 0.03698 0.00254 -0.07347 0.00245 -0.00952 0.07735 0.07183 0.05751 0.01707 -0.00146 0.04344 0.04099 0.07549 0.07192 -0.02319 0.05479 0.02249 0.00232 0.11163 -0.00084 0.12614 0.02204 -0.04632 -0.00187 -0.04070 0.00506 0.01115 -0.01578 -0.02794 -0.05772 0.00049 0.02335 0.00152 -0.00263 -0.01412 -0.00043 0.00109 -0.00020 -0.01941 0.01966 0.03005 -0.01673 -0.04602 0.13296 -0.05122 -0.01462 0.00111 -0.04840 -0.04741 -0.00243 0.01768 0.00240 -0.08250 -0.01663 0.01466 -0.01738 -0.04678 -0.04205 0.00867 -0.01838 0.01859 -0.01992 0.01520 -2.39881 0.02964 0.00171 -0.01645 0.03740 0.00592 -0.04107 0.02065 -0.01264 -0.00595 -0.00030 -0.00046 0.00249 -0.00076 0.00193 0.00019 -0.00018 -0.00011 0.00005 0.00648 0.05349 0.11211 0.30803 -0.03561 0.20945 0.06725 0.11667 -0.04248 0.09514 -0.07323 -0.03695 -0.07359 -0.06108 0.07528 -0.00251 0.01031 -0.00005 -0.00692 0.00082 -0.00095 -0.00420 -0.00040 -0.00072 -0.00060 -0.02798 0.00222 -0.49829 -0.00559 0.00528 0.01252 -0.01432 -0.00573 -0.12166 -0.00173 0.02503 0.09273 0.32452 0.14885 0.30555 -0.05249 0.45461 0.13844 0.55028 0.49598 -0.03751 0.36062 0.14837 0.00721 0.56321 0.00665 1.18625 0.14824 -0.31840 -0.03154 0.19627 0.00093 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0.06459 -0.00696 0.06169 0.00147 -0.03823 -0.08146 0.00594 -0.01096 0.10655 0.00543 -0.05365 -0.00728 -0.02667 -0.14728 0.03605 -0.19489 0.08092 0.00987 0.44875 -0.00615 -0.41678 -0.32353 -0.35389 -0.47610 -0.20045 0.44787 0.49766 0.22322 0.40617 -0.00665 0.14563 -0.77789 0.20162 0.12983 -0.02643 0.00622 -0.00341 0.00151 -0.00555 -0.00608 0.00068 0.00365 -0.01587 0.00016 0.00007 0.00040 -0.00056 0.00019 0.00080 0.00075 0.00031 0.00069 0.00083 0.01501 0.00573 -0.00979 0.00698 -0.01206 0.00431 -0.03579 -0.00553 -0.04368 0.03853 0.08825 -0.01720 -0.05676 0.06894 -0.01069 0.00389 0.05298 -0.00264 -0.05335 -0.00253 0.00197 0.05156 0.00119 -0.00032 -0.00133 0.01373 0.00358 -0.06752 -0.00424 -0.00582 0.26626 -0.06348 -0.00801 1.53004 -0.03119 0.42643 0.79233 0.30211 0.62349 -0.26927 -0.38887 -0.38063 0.54224 -0.05434 -0.44690 0.16056 -0.67308 -0.26290 0.00233 0.35374 -0.00387 -0.16661 -0.11242 -0.10608 -0.02793 0.26908 0.00102 -0.09307 0.46313 -0.65123 0.25270 -0.02424 0.03644 -0.01510 -0.00622 -0.21533 0.00644 -0.01665 0.05824 -0.12908 -0.40769 -0.02761 -0.17646 -0.49373 -0.45167 0.56372 0.50899 0.00338 -2.17912 -0.48424 0.81871 0.44705 0.01666 1.16886 0.29972 0.45863 -0.43173 0.01436 0.14252 0.10797 0.09211 0.51295 -0.10574 -0.27112 -0.25408 -0.04298 0.04219 0.00349 0.03617 -0.00583 0.02194 -0.01239 -0.02078 -0.02129 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21532 0.78770 1.28589 1.05629 1.32473 0.45821 0.29042 0.53040 0.01518 0.00821 0.01916 1.13252 0.85920 0.97201 0.85983 1.28249 1.04228 1.05267 0.44540 0.25036 0.38675 1.15913 0.83123 0.82661 0.73688 0.98215 1.01323 1.14656 0.22633 0.19245 0.49230 1.17437 0.81394 0.75420 0.47259 0.89958 0.89064 0.80691 -0.01389 -0.29718 0.17791 1.17456 0.81385 0.74352 0.73844 0.88926 0.79989 0.81673 0.12607 -0.02995 0.25025 1.17442 0.81400 0.75854 0.56916 0.92435 0.93448 0.74121 0.01796 0.18094 0.20413 1.17440 0.81409 0.75854 0.50514 0.89019 0.93984 0.78392 -0.03676 0.14831 0.20845 1.17440 0.81415 0.75521 0.53026 0.92300 0.91986 0.76895 0.03269 0.07718 0.23284 1.17444 0.81414 0.76054 0.52368 0.94064 0.90027 0.75630 0.15453 -0.01683 0.21517 1.17456 0.81404 0.79133 0.23256 0.88693 0.84307 0.74848 0.12204 0.05430 0.15576 0.50464 0.19973 0.51206 0.23395 0.51426 0.24539 0.51405 0.24444 0.48284 0.22133 0.48737 0.17655 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O N C C C C C C C H H H H H H 0.008501 -0.283518 -0.606882 0.320935 -0.322636 -0.319194 -0.186112 -0.228532 -0.222880 0.176930 0.295631 0.253991 0.240351 0.241502 0.295829 0.336083 0.00000 -6.93402113e-01 -8.46169330e-01 1.72432482e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7625 -2.1507 0.4383 2.8150 -55.0971 -70.6743 -69.9248 -8.0383 4.4193 -1.8942 10.1350 -5.4423 -4.6927 -8.0383 4.4193 -1.8942 -1.9443 25.0464 -72.0815 -23.2505 -5.9766 -14.2091 3.8966 12.6196 -23.3550 1.4504 -936.7398 -1020.0126 -230.6717 -34.2108 -26.6599 -58.8832 116.3071 -87.8685 143.2096 -375.8326 -235.4458 -208.7087 31.8966 -15.7361 -3.2639 0 -413.1957981 6.411E-9 8.683E-6 7.5350995,-4.0461894,-3.4889101,-5.9763158,3.2856351,-1.4082818 C01 [X(C7H6Br1N1O1)] -0.6934021 -0.8461693 0.1724325 @ 0.000002617 0.000006383 -0.000002185 -0.000007143 0.000002271 -0.000005154 0.000007387 -0.000030463 0.000007923 0.000001377 0.000027412 -0.000015239 0.000001641 -0.000009455 0.000003035 0.000014955 -0.000005992 0.000000216 -0.000004925 0.000001799 0.000003925 0.000001856 -0.000002601 0.000005984 0.000005571 0.000010940 0.000000178 -0.000019515 -0.000012773 0.000001066 0.000000455 0.000001557 0.000001083 -0.000000864 0.000006294 0.000005729 0.000003631 0.000001900 -0.000000067 0.000000204 0.000007698 0.000005434 -0.000005908 -0.000001050 -0.000005431 -0.000001341 -0.000003919 -0.000006497 193.9849999999999 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16BrO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000077616 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H6BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.9849999999999 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16BrO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16206.inp" -scrdir="/scratch/" chk=000077616-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 000077616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 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 3 0 2 0 0 0 0 0 0 0 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| 0.000085 0.000031 0.075948 0.020647 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.159308e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 452.4976671615 113 259 113 35 35 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 0 193.9849999999999 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16BrO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 4.854579 0.000000 3.199911 2.300866 0.000000 3.033723 2.425097 2.513187 0.000000 1.990002 3.779617 3.140918 1.421434 0.000000 4.317386 2.727558 3.737014 1.426806 2.417049 0.000000 2.857545 4.897374 4.547590 2.480716 1.412957 2.802624 0.000000 4.794131 4.128595 4.978176 2.484387 2.812110 1.404845 2.439481 0.000000 4.209382 5.039578 5.309250 2.872989 2.444383 2.435463 1.410616 1.412808 0.000000 3.584358 1.272249 1.376771 1.527849 2.681378 2.466358 3.948701 3.801713 4.388590 0.000000 5.172144 2.247272 3.909613 2.141159 3.391818 1.095256 3.897255 2.189445 3.441531 2.534395 0.000000 2.877419 5.886551 5.242300 3.463234 2.174946 3.896050 1.093464 3.433483 2.176714 4.848757 4.990531 0.000000 5.888214 4.720398 5.897036 3.467755 3.906641 2.169481 3.435714 1.094610 2.182047 4.633920 2.527941 4.345003 0.000000 5.021345 6.101204 6.390802 3.967940 3.433514 3.434942 2.170132 2.188044 1.095032 5.482918 4.361478 2.499916 2.530993 0.000000 2.357372 3.236046 1.020120 2.736998 2.868000 4.124214 4.258562 5.193213 5.249681 2.116836 4.526911 4.769856 6.202847 6.284539 0.000000 4.105303 2.487515 1.019897 3.424629 4.157529 4.513893 5.560818 5.829993 6.271448 2.048285 4.486949 6.261221 6.681853 7.360440 1.766531 0.000000 C7H6BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.9849999999999 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16BrO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s3;s3;/rC:;;;;;;;;;;;;;;;; 1.1655604 0.8358898 0.4868431 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= 2556 NPrTT= 12933 LenC2= 2481 LenP2D= 9146. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 8.36D-04 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 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= 112 112 113 113 113 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -412.991929121172 -412.303747883221 0.688181237951 -412.913029362173 -0.609281478952 -413.160202757223 -0.247173395050 -413.187044873808 -0.026842116585 -413.193003168603 -0.005958294795 -413.195373559284 -0.002370390681 -413.195748495025 -0.000374935741 -413.195820962347 -0.000072467322 -413.195828036065 -0.000007073718 -413.195829699768 -0.000001663703 -413.195829762992 -0.000000063224 -413.195829770425 -0.000000007433 -413.195829770778 -0.000000000353 -413.195829770797 -0.000000000018 -413.195829770799 -0.000000000002 -413.195829771 16 4.023126295462e+02 -1.862882371998e+03 5.948762455198e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21756274. IVT= 58429 IEndB= 58429 NGot= 939524096 MDV= 918719207 LenX= 918719207 LenY= 918705997 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= 6441 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= 939523819 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21747445. 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= 6441 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. 49 vectors produced by pass 0 Test12= 5.35D-15 1.96D-09 XBig12= 3.08D+02 9.87D+00. AX will form 49 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.35D-15 1.96D-09 XBig12= 8.70D+01 2.28D+00. 48 vectors produced by pass 2 Test12= 5.35D-15 1.96D-09 XBig12= 7.94D-01 1.51D-01. 48 vectors produced by pass 3 Test12= 5.35D-15 1.96D-09 XBig12= 1.00D-03 5.12D-03. 41 vectors produced by pass 4 Test12= 5.35D-15 1.96D-09 XBig12= 2.14D-07 6.95D-05. 8 vectors produced by pass 5 Test12= 5.35D-15 1.96D-09 XBig12= 1.10D-11 5.20D-07. 1 vectors produced by pass 6 Test12= 5.35D-15 1.96D-09 XBig12= 1.45D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 243 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.701 7.156 121.660 0.227 0.075 37.780 286.917 0.318 231.801 1.328 -0.343 53.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT417.500S 2017-06-17T23:48:14.000+02:00 -18.73607 -14.02367 -10.01656 -9.98702 -9.94892 -9.93590 -9.93375 -9.92650 -9.92453 -0.95093 -0.83269 -0.81335 -0.76593 -0.71095 -0.68643 -0.59680 -0.56419 -0.54284 -0.50521 -0.47543 -0.44634 -0.42371 -0.40198 -0.39277 -0.38372 -0.36045 -0.34447 -0.33527 -0.32368 -0.29535 -0.27825 -0.24971 -0.23801 -0.23079 -0.21191 -0.08739 -0.07238 -0.06108 0.00235 0.02800 0.04233 0.04346 0.08137 0.09295 0.10931 0.11345 0.12213 0.13184 0.16411 0.17725 0.18266 0.20750 0.22090 0.25151 0.26047 0.26469 0.26583 0.28817 0.32367 0.33409 0.33943 0.34905 0.35363 0.36461 0.36873 0.37621 0.37710 0.40007 0.41062 0.41638 0.41910 0.43401 0.44893 0.48647 0.49108 0.49471 0.51420 0.52808 0.55237 0.58135 0.59658 0.62662 0.67420 0.71254 0.72284 0.75059 0.78094 0.82796 0.86936 0.89454 0.93796 0.96063 0.97921 0.99194 1.04475 1.07066 1.10301 1.13035 1.20429 1.28181 1.34683 1.44715 1.69667 8.25850 22.24493 22.48187 22.54288 22.55154 22.64101 22.65352 22.75432 31.46808 41.55553 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O N C C C C C C C H H H H H H 0.008449 -0.283489 -0.606891 0.320827 -0.322524 -0.319091 -0.186173 -0.228521 -0.222888 0.176894 0.295595 0.254010 0.240368 0.241522 0.295822 0.336091 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br O N C C C C C C C 0.008449 -0.283489 0.025022 0.320827 -0.322524 -0.023496 0.067837 0.011847 0.018634 0.176894 0.00000 6.05329963e-01 -9.25971998e-01 4.95720019e-02 1.35700949e+02 7.15571754e+00 1.21659811e+02 2.26709970e-01 7.53360764e-02 3.77796403e+01 -0.0008 -0.0006 -0.0006 5.2678 7.6555 10.6363 14.8636 107.3653 186.9544 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 14.7286 107.3635 186.9543 203.6875 268.3127 281.7512 399.1237 426.7980 477.2754 489.9114 567.1709 590.0679 605.9124 639.9792 687.7220 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