Gaussian 09 GINC-KIMIK2123 CBGUSER 000042817 EM64L-G09RevD.01 12-May-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 234.00579999999985 0 1 AuxInfo=1/0/N:11,13,8,9,5,10,7,6,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23BrOO1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s7;s1s8s9;s5;s3s4s7;s2;s8;s9;s11;s11;s11;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22776.inp" -scrdir="/scratch/" chk=000042817.chk nprocshared=8 mem=31GB #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 000042817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 11 11 11 13 13 13 10 6 13 12 12 22 23 6 8 11 7 9 12 10 14 10 15 16 17 18 19 20 21 1.8901 1.3645 1.4252 1.2425 1.3909 1.0152 1.0146 1.3949 1.3949 1.4934 1.3948 1.3948 1.4564 1.395 1.0877 1.3949 1.088 1.0958 1.0942 1.0951 1.094 1.0936 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 12 22 6 6 8 2 2 5 6 6 9 5 5 10 7 7 10 1 1 8 5 5 5 16 16 17 3 3 4 2 2 2 19 19 20 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 22 23 23 8 11 11 5 7 7 9 12 12 10 14 14 10 15 15 8 9 9 16 17 18 17 18 18 4 7 7 19 20 21 20 21 21 116.9478 122.0841 120.9578 116.9581 120.0051 120.781 119.2139 119.8743 120.1222 120.0035 119.9933 120.9428 119.0639 119.9914 119.9357 120.0728 120.0123 119.7663 120.2215 119.9975 120.0082 119.9943 111.3578 110.2759 111.2549 108.0446 106.5843 109.1939 121.0086 121.3406 117.6447 110.6811 108.1497 111.2534 108.4431 109.7574 108.4716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 6 22 22 23 23 8 8 11 11 6 6 11 11 6 6 6 8 8 8 2 2 5 5 6 6 12 12 6 6 9 9 5 5 14 14 7 7 15 15 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 6 6 13 13 13 12 12 12 12 6 6 6 6 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 5 7 19 20 21 3 7 3 7 2 7 2 7 10 14 10 14 16 17 18 16 17 18 9 12 9 12 10 15 10 15 3 4 3 4 1 9 1 9 1 8 1 8 90.011 -90.0018 -66.0893 175.2511 56.2217 179.5117 0.398 -0.4748 -179.5885 179.987 -0.0003 -0.0081 -179.9954 -0.0054 179.8663 179.9898 -0.1385 159.4828 -80.5811 40.7354 -20.5124 99.4238 -139.2598 -179.9825 -0.0012 0.0047 179.986 -0.0035 -179.9948 -179.9852 0.0235 90.9146 -89.9749 -89.1039 90.0066 -179.9929 0.0066 0.1356 -179.865 179.9973 -0.0021 -0.0114 179.9891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 138 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 23 23 23 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= 4753 NPrTT= 23941 LenC2= 4572 LenP2D= 15946. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 4.50D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00507 0.00859 0.01282 0.01641 0.01827 0.01860 0.01959 0.02151 0.02157 0.02165 0.02168 0.02180 0.02216 0.02348 0.03549 0.04870 0.07134 0.07324 0.09992 0.10858 0.12030 0.15135 0.15998 0.16001 0.16007 0.16031 0.16044 0.16060 0.16150 0.16428 0.17784 0.19501 0.21933 0.23593 0.24639 0.25003 0.25064 0.25182 0.25294 0.26011 0.31895 0.33625 0.34069 0.34219 0.34297 0.34342 0.34412 0.34721 0.35065 0.35152 0.35849 0.37645 0.42531 0.44098 0.45137 0.45231 0.46372 0.46560 0.47084 0.48334 0.49648 0.51980 0.86896 RFO step: Lambda=-3.83224655D-07. 1 2 3 0.00173164 0.00000243 0.00000000 0.00000161 0.00000083 0.00000083 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 3.71614 2.66180 2.80439 2.39578 2.61827 1.92491 1.92785 2.69287 2.67758 2.86413 2.68850 2.68064 2.85805 2.66034 2.06823 2.65690 2.06766 2.08425 2.09248 2.08431 2.09326 2.07963 2.08465 2.02515 2.12556 2.06493 2.08506 2.07227 2.10249 2.10825 2.07241 2.09774 2.10767 2.08972 2.11265 2.08017 2.09563 2.08829 2.09925 2.07835 2.09855 2.10571 2.08048 2.08003 2.12267 1.94154 1.94110 1.92770 1.87642 1.90553 1.86928 2.12740 2.15211 2.00305 1.93286 1.83403 1.90640 1.91878 1.93926 1.92984 1.62189 -1.62993 -1.01038 -3.08152 1.13088 -3.01123 0.16715 -0.00287 -3.10767 3.03465 0.00393 -0.08699 -3.11771 -0.00102 -3.13608 3.12055 -0.01451 2.73244 -1.45958 0.61349 -0.38878 1.70239 -2.50773 -3.02775 0.15290 0.00137 -3.10117 -0.00952 -3.11466 3.09375 -0.01139 0.85858 -2.32040 -2.24417 0.86004 3.13849 -0.00737 -0.00968 3.12764 -3.13321 0.01265 -0.02823 3.11763 -0.00001 0.00004 0.00006 -0.00024 0.00021 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00009 0.00004 -0.00008 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00004 -0.00001 0.00008 -0.00006 0.00001 0.00005 -0.00007 0.00004 -0.00003 0.00000 0.00000 0.00004 -0.00005 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00001 -0.00003 -0.00009 0.00012 0.00002 0.00005 -0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00005 -0.00003 0.00005 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00005 -0.00001 0.00007 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00039 0.00008 0.00046 -0.00011 0.00017 0.00002 -0.00004 -0.00015 0.00001 0.00002 -0.00006 0.00004 -0.00023 0.00010 0.00001 0.00010 0.00000 0.00003 -0.00005 0.00001 -0.00010 0.00000 -0.00002 -0.00045 0.00009 0.00028 -0.00026 0.00005 0.00015 -0.00021 0.00023 -0.00021 0.00001 -0.00009 0.00009 -0.00001 0.00011 -0.00008 -0.00004 0.00022 -0.00009 -0.00013 0.00019 0.00012 -0.00031 -0.00004 0.00011 0.00016 -0.00003 -0.00031 0.00010 -0.00006 -0.00012 0.00024 -0.00014 -0.00001 -0.00009 0.00004 0.00031 -0.00014 -0.00009 0.00025 -0.00150 -0.00146 -0.00125 -0.00001 -0.00141 0.00087 -0.00053 0.00045 0.00012 0.00051 0.00018 -0.00003 -0.00014 -0.00009 -0.00020 0.00007 0.00009 0.00038 0.00013 0.00015 0.00044 -0.00052 -0.00018 -0.00016 0.00018 0.00011 0.00017 -0.00022 -0.00016 0.00226 0.00368 0.00260 0.00402 -0.00020 -0.00001 -0.00009 0.00010 0.00016 -0.00002 0.00010 -0.00009 0.00020 0.00002 -0.00023 -0.00016 0.00017 -0.00002 0.00000 0.00005 0.00002 -0.00008 -0.00015 -0.00001 -0.00004 -0.00010 -0.00005 -0.00007 -0.00007 -0.00005 -0.00002 -0.00004 0.00000 0.00000 0.00002 0.00044 -0.00017 0.00025 -0.00007 -0.00001 0.00006 -0.00005 0.00001 0.00004 -0.00004 0.00012 0.00005 -0.00018 -0.00006 0.00010 -0.00004 -0.00014 0.00004 0.00010 -0.00009 -0.00005 0.00013 0.00002 -0.00004 0.00000 -0.00005 0.00002 0.00006 0.00007 -0.00019 0.00012 0.00016 0.00027 0.00011 -0.00022 -0.00027 -0.00001 0.00033 0.00049 0.00156 0.00158 0.00139 0.00009 -0.00001 0.00021 0.00011 0.00021 0.00004 0.00021 0.00004 -0.00001 -0.00006 -0.00001 -0.00005 0.00025 0.00017 0.00022 0.00025 0.00017 0.00022 -0.00028 -0.00010 -0.00012 0.00006 0.00016 0.00005 -0.00001 -0.00012 -0.00012 -0.00001 0.00006 0.00016 -0.00012 0.00005 -0.00008 0.00010 0.00005 -0.00013 0.00015 -0.00002 -0.00020 0.00009 0.00023 -0.00027 0.00035 0.00000 -0.00004 -0.00011 0.00003 -0.00006 -0.00021 0.00003 -0.00027 0.00000 -0.00004 0.00003 -0.00006 -0.00002 -0.00007 -0.00002 -0.00010 0.00000 0.00000 0.00000 -0.00007 0.00053 -0.00034 0.00004 0.00021 -0.00025 0.00024 -0.00016 -0.00003 0.00003 0.00014 -0.00019 0.00006 0.00003 -0.00008 0.00008 -0.00005 -0.00003 0.00011 0.00007 -0.00018 -0.00002 0.00007 0.00015 -0.00008 -0.00028 0.00015 0.00000 -0.00031 0.00036 0.00002 0.00027 0.00002 -0.00019 0.00004 -0.00015 0.00024 0.00074 0.00006 0.00012 0.00014 0.00008 -0.00141 0.00108 -0.00042 0.00066 0.00016 0.00072 0.00022 -0.00004 -0.00020 -0.00010 -0.00025 0.00033 0.00026 0.00060 0.00039 0.00032 0.00066 -0.00080 -0.00029 -0.00027 0.00024 0.00026 0.00022 -0.00024 -0.00028 0.00214 0.00367 0.00265 0.00418 -0.00032 0.00004 -0.00016 0.00019 0.00021 -0.00015 0.00025 -0.00011 3.71594 2.66189 2.80461 2.39552 2.61862 1.92491 1.92781 2.69276 2.67760 2.86407 2.68829 2.68068 2.85778 2.66034 2.06819 2.65693 2.06760 2.08423 2.09242 2.08428 2.09316 2.07963 2.08465 2.02515 2.12548 2.06546 2.08473 2.07231 2.10270 2.10800 2.07266 2.09757 2.10764 2.08975 2.11279 2.07998 2.09568 2.08831 2.09917 2.07843 2.09850 2.10567 2.08059 2.08010 2.12249 1.94152 1.94117 1.92785 1.87634 1.90525 1.86943 2.12741 2.15180 2.00341 1.93288 1.83429 1.90642 1.91860 1.93931 1.92969 1.62213 -1.62918 -1.01032 -3.08140 1.13102 -3.01115 0.16574 -0.00179 -3.10809 3.03531 0.00409 -0.08627 -3.11749 -0.00106 -3.13627 3.12045 -0.01476 2.73277 -1.45932 0.61409 -0.38839 1.70271 -2.50707 -3.02855 0.15261 0.00110 -3.10092 -0.00926 -3.11444 3.09351 -0.01167 0.86072 -2.31673 -2.24152 0.86422 3.13817 -0.00733 -0.00985 3.12784 -3.13300 0.01250 -0.02798 3.11752 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000045 0.006234 0.001732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.384015e-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 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 11 11 11 13 13 13 10 6 13 12 12 22 23 6 8 11 7 9 12 10 14 10 15 16 17 18 19 20 21 1.9665 1.4086 1.484 1.2678 1.3855 1.0186 1.0202 1.425 1.4169 1.5156 1.4227 1.4185 1.5124 1.4078 1.0945 1.406 1.0942 1.1029 1.1073 1.103 1.1077 1.1005 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 12 12 22 6 6 8 2 2 5 6 6 9 5 5 10 7 7 10 1 1 8 5 5 5 16 16 17 3 3 4 2 2 2 19 19 20 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 22 23 23 8 11 11 5 7 7 9 12 12 10 14 14 10 15 15 8 9 9 16 17 18 17 18 18 4 7 7 19 20 21 20 21 21 116.0328 121.7854 118.3119 119.4654 118.7321 120.464 120.7939 118.7405 120.1915 120.7609 119.7323 121.0458 119.1847 120.0706 119.65 120.2783 119.0807 120.2379 120.648 119.2026 119.177 121.62 111.2419 111.2167 110.4492 107.5111 109.179 107.1016 121.8912 123.3069 114.7662 110.7448 105.0819 109.2287 109.9382 111.1117 110.5718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 13 13 6 6 6 22 22 23 23 8 8 11 11 6 6 11 11 6 6 6 8 8 8 2 2 5 5 6 6 12 12 6 6 9 9 5 5 14 14 7 7 15 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 6 6 13 13 13 12 12 12 12 6 6 6 6 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 5 7 19 20 21 3 7 3 7 2 7 2 7 10 14 10 14 16 17 18 16 17 18 9 12 9 12 10 15 10 15 3 4 3 4 1 9 1 9 1 8 1 92.9274 -93.3879 -57.8907 -176.5582 64.7947 -172.5309 9.5772 -0.1645 -178.0563 173.8726 0.225 -4.984 -178.6316 -0.0586 -179.684 178.7941 -0.8313 156.5575 -83.6276 35.1504 -22.2753 97.5395 -143.6824 -173.4771 8.7605 0.0785 -177.6839 -0.5456 -178.4568 177.2587 -0.6526 49.1928 -132.9489 -128.5817 49.2766 179.8221 -0.4224 -0.5549 179.2006 -179.5199 0.7245 -1.6175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.00579999999985 AuxInfo=1/0/N:11,13,8,9,5,10,7,6,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23BrOO1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s7;s1s8s9;s5;s3s4s7;s2;s8;s9;s11;s11;s11;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.044423 0.000000 5.945347 3.403739 0.000000 5.985415 3.448206 2.293237 0.000000 4.161625 2.388302 4.506203 4.544004 0.000000 4.679899 1.364527 3.247928 3.300633 1.394940 0.000000 4.161741 2.391171 2.355227 2.436253 2.416036 1.394808 0.000000 2.855709 3.660938 5.006154 5.044178 1.394884 2.416121 2.789969 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6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21226 0.79383 1.06813 1.25382 1.35458 0.26734 0.42347 0.54259 0.01560 0.02389 0.01975 1.13213 0.85962 0.92853 0.88561 1.11664 1.26468 1.11314 0.26241 0.37498 0.32532 1.13249 0.85922 0.97242 0.85300 1.18433 1.08555 1.12186 0.36482 0.38647 0.28196 1.15916 0.83127 0.83082 0.71273 1.03263 1.13142 0.97203 0.29062 0.46949 0.17180 1.17434 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-9.7118 -109.6440 -39.8547 -22.0732 -36.6745 -22.0512 -20.0644 -40.6886 -9.4126 -9.1142 25.5706 -2330.8987 -1426.6552 -247.6984 -184.0124 24.8852 -173.9937 -24.6404 -2.7159 -26.8489 -589.3375 -449.9832 -279.7668 -55.9966 16.4409 -68.0269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.00579999999985 AuxInfo=1/0/N:11,13,8,9,5,10,7,6,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23BrOO1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s7;s1s8s9;s5;s3s4s7;s2;s8;s9;s11;s11;s11;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.177809 0.000000 6.430876 3.038842 0.000000 5.667830 4.015470 2.320134 0.000000 4.257828 2.438238 4.461201 4.826267 0.000000 4.773990 1.408564 3.094755 3.625961 1.425006 0.000000 4.250829 2.454313 2.449595 2.441879 2.475579 1.422692 0.000000 2.924110 3.723973 5.139930 5.097154 1.416914 2.445305 2.833855 0.000000 2.922265 3.743572 3.564387 2.972757 2.855049 2.457251 1.418536 2.456436 0.000000 1.966497 4.211880 4.767130 4.329861 2.447142 2.807508 2.434694 1.407793 1.405971 0.000000 5.464939 2.873736 5.511516 6.124786 1.515633 2.552997 3.863578 2.550223 4.370457 3.840684 0.000000 5.441125 2.918400 1.267795 1.385531 3.865619 2.555546 1.512416 4.345544 2.528235 3.815307 5.107739 0.000000 7.040923 1.484018 3.099703 4.801357 3.323385 2.453812 3.344633 4.599904 4.624652 5.110956 3.496827 3.525815 0.000000 3.019304 4.609007 6.215206 6.162926 2.177108 3.439543 3.928265 1.094458 3.444144 2.175647 2.756730 5.439908 5.421001 0.000000 3.023815 4.633307 3.777515 2.775127 3.948966 3.451210 2.184646 3.446630 1.094159 2.177689 5.464483 2.732937 5.445644 4.345139 0.000000 5.407595 3.898390 6.494107 6.879057 2.173688 3.440914 4.623467 2.682430 4.876007 4.071983 1.102940 5.970624 4.598428 2.461601 5.950100 0.000000 5.968997 3.219542 5.691051 6.661640 2.176683 3.042398 4.343242 3.139348 4.894017 4.390720 1.107294 5.499242 3.355681 3.278483 5.965157 1.782560 0.000000 6.281880 2.530376 5.483406 6.113431 2.163743 2.717250 4.103853 3.387388 4.858008 4.554733 1.102968 5.144747 3.241305 3.708997 5.934136 1.797863 1.777902 0.000000 6.959261 2.143325 3.926834 5.614280 3.157816 2.739355 3.801113 4.397711 4.886385 5.106175 3.051052 4.282810 1.107704 5.061466 5.785097 4.118768 2.593760 3.002462 0.000000 8.046036 2.064772 3.699975 5.383165 4.175800 3.334830 4.237499 5.526326 5.580567 6.094160 4.099839 4.228271 1.100492 6.308028 6.381805 5.164090 3.969226 3.577563 1.808169 0.000000 7.033967 2.120746 2.301688 4.344636 3.841521 2.764562 3.198121 4.932376 4.464112 5.169861 4.326370 3.031195 1.103149 5.843454 5.117682 5.421179 4.162608 4.219476 1.823243 1.811403 0.000000 5.207206 4.352363 3.236416 1.018620 4.794511 3.787517 2.611899 4.882641 2.800021 4.036321 6.126335 2.108100 5.363365 5.887522 2.543297 6.747964 6.796085 6.141427 6.114458 5.963790 5.060954 0.000000 6.590307 4.693965 2.545409 1.020174 5.771167 4.501179 3.379763 6.099679 3.942818 5.321572 7.019599 2.073933 5.317735 7.171594 3.626996 7.819004 7.509662 6.940179 6.211906 5.780989 4.744669 1.760872 0.000000 0.8847827 0.3332970 0.2526402 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4753 NPrTT= 23941 LenC2= 4552 LenP2D= 15798. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 5.04D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -566.558718187524 -566.494823915995 0.063894271528 -566.701609923583 -0.206786007587 -566.620844838026 0.080765085557 -566.790799410471 -0.169954572446 -566.814336641450 -0.023537230978 -566.814837585594 -0.000500944145 -566.814960085991 -0.000122500397 -566.814978010538 -0.000017924546 -566.814980047131 -0.000002036593 -566.814980290607 -0.000000243476 -566.814980309482 -0.000000018875 -566.814980311200 -0.000000001718 -566.814980311602 -0.000000000402 -566.814980311608 -0.000000000006 -566.814980311602 0.000000000006 -566.814980312 16 5.561249225442e+02 -2.842436202466e+03 9.573115538328e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699967. IVT= 89113 IEndB= 89113 NGot= 4160749568 MDV= 4094805430 LenX= 4094805430 LenY= 4094782188 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.32514801e-01 -7.32773783e-01 -9.28312049e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.022151908 0.014238202 0.002681526 -0.020452288 -0.007821791 -0.030809609 -0.020479176 0.006100571 0.033448001 0.009885563 -0.002676452 -0.002481334 0.010037770 -0.013161872 -0.001740796 0.011655980 0.007246604 0.006466179 0.016004412 -0.001390786 -0.009664533 0.010406716 0.001766843 -0.000379587 0.004367809 0.014273907 0.000264336 -0.011170073 -0.006090609 0.000371147 0.001954856 -0.006800955 -0.005564840 -0.022642663 0.013255930 -0.025664493 -0.010882534 -0.007539319 0.016685643 0.003824162 -0.002680007 -0.000452874 -0.000426323 0.004477041 0.000350099 0.005541963 -0.000927426 0.000928255 -0.002349097 -0.006919612 0.004876980 -0.006611882 -0.002627892 -0.000516319 0.004999479 -0.006185157 0.006392090 -0.003633076 -0.001809210 -0.004016700 -0.000958838 0.006534165 0.005796535 0.003595382 -0.002809180 -0.002104422 -0.004820049 0.001547002 0.005134715 0.033448001 0.010458161 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -566.830086063913 -566.830495098614 -0.000409034701 -566.830491620467 0.000003478147 -566.830497676162 -0.000006055695 -566.830498007335 -0.000000331173 -566.830498216213 -0.000000208878 -566.830498223689 -0.000000007476 -566.830498223974 -0.000000000285 -566.830498224021 -0.000000000047 -566.830498224029 -0.000000000008 -566.830498224 10 5.552665198018e+02 -2.815778440661e+03 9.445951531977e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699967. IVT= 89113 IEndB= 89113 NGot= 4160749568 MDV= 4094805430 LenX= 4094805430 LenY= 4094782188 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= 11476 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 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 -18.777730 -18.742478 -14.031570 -10.018158 -9.974110 -9.970494 -9.937524 -9.936408 -9.934619 -9.932449 -9.928466 -9.901428 -0.959121 -0.949269 -0.838133 -0.808741 -0.756401 -0.724536 -0.684260 -0.645795 -0.619510 -0.595636 -0.542861 -0.531029 -0.502344 -0.471669 -0.455208 -0.441519 -0.414830 -0.406779 -0.389990 -0.387999 -0.374869 -0.368789 -0.363443 -0.351707 -0.339943 -0.337182 -0.332855 -0.300736 -0.269241 -0.260489 -0.243611 -0.238562 -0.221711 -0.219066 -0.209233 -0.074709 -0.054874 -0.053098 -0.013999 0.034211 0.038067 0.046662 0.052535 0.066486 0.079380 0.092809 0.102647 0.110663 0.126314 0.141978 0.149926 0.154899 0.161962 0.169457 0.177797 0.183467 0.192483 0.208951 0.216327 0.229635 0.241175 0.246218 0.263766 0.269529 0.275566 0.293881 0.301276 0.313168 0.318861 0.331961 0.342371 0.351402 0.361272 0.373340 0.384764 0.391547 0.400023 0.412802 0.416364 0.426214 0.432215 0.438757 0.443608 0.448998 0.452722 0.466128 0.486772 0.515125 0.523945 0.546005 0.562539 0.572027 0.604512 0.613462 0.635910 0.664013 0.734822 0.763413 0.772735 0.788407 0.811909 0.856102 0.882306 0.884465 0.907921 0.918678 0.925577 0.945171 0.967836 0.977599 1.000872 1.011885 1.068422 1.073636 1.105168 1.131799 1.136614 1.150790 1.175438 1.208148 1.254690 1.273234 1.292879 1.385315 1.660632 1.759307 7.570306 22.261683 22.491823 22.531304 22.542094 22.584677 22.622066 22.667387 22.678572 22.777192 31.429203 41.539014 41.571537 29.117404 29.117541 22.045981 15.957717 15.955381 15.956929 15.953060 15.955137 15.958366 15.953849 15.953988 15.955891 2.444623 2.551165 2.121038 1.428264 0.952676 1.572201 1.505711 1.509125 1.612779 1.608720 1.556103 1.623102 1.412498 1.411473 1.331255 1.605976 1.402839 1.176803 1.301973 1.297917 1.103911 1.298107 1.575528 1.641143 1.187835 1.449287 1.322630 1.556019 1.188605 0.766960 1.270353 1.967863 2.261421 1.588387 2.147724 1.683441 1.527178 1.457597 2.001626 0.590445 1.282911 0.441706 1.088945 1.018172 1.538471 1.249453 1.342422 1.297168 1.144774 1.247553 1.041162 1.494993 1.289469 1.204033 1.202749 1.699301 1.245737 1.689723 1.280269 1.279065 1.277313 1.361064 1.430655 1.353724 1.884513 1.353678 1.577074 1.502061 2.092773 1.483906 1.583788 1.900896 1.792045 1.831050 1.869895 2.079293 1.949393 2.158692 2.019340 1.636144 1.899324 1.966208 2.073362 1.722707 1.943882 1.337800 2.651841 2.060911 2.126270 1.701034 2.266300 3.108890 2.964381 2.364530 2.021321 2.223919 2.196070 2.268377 2.469678 2.522679 2.736997 2.948251 2.648226 2.794889 2.946477 2.879566 2.873322 2.890340 2.949925 2.922166 2.923482 2.870974 2.695764 2.729335 2.635018 2.770266 2.932187 2.761339 2.686903 2.740334 2.688805 2.782072 3.209514 2.917316 5.161837 5.415978 3.391326 57.406875 57.398854 57.394367 57.397640 57.410681 57.394924 57.395792 57.393642 57.384124 80.074979 105.846143 105.840392 5.552665198018D+02 PT1438.100S 2017-05-12T08:00:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br O O N C C C C C C C C C H H H H H H H H H H 0.024745 -0.263072 -0.242122 -0.601957 0.379365 0.018413 0.238297 -0.344779 -0.319262 -0.251122 -0.811954 0.101037 -0.533136 0.259309 0.269356 0.229100 0.234516 0.255078 0.209428 0.235217 0.255162 0.325296 0.333085 0.00000 -9.97049 -9.93752 -9.93641 -9.93462 -9.93245 -9.92847 -9.90143 -0.95912 -0.94927 -0.83813 -0.80874 -0.75640 -0.72454 -0.68426 -0.64580 -0.61951 -0.59564 -0.54286 -0.53103 -0.50234 -0.47167 -0.45521 -0.44152 -0.41483 -0.40678 -0.38999 -0.38800 -0.37487 -0.36879 -0.36344 -0.35171 -0.33994 -0.33718 -0.33286 -0.30074 -0.26924 -0.26049 -0.24361 -0.23856 -0.22171 -0.21907 -0.20923 -0.07471 -0.05487 -0.05310 -0.01400 0.03421 0.03807 0.04666 0.05253 0.06649 0.07938 0.09281 0.10265 0.11066 0.12631 0.14198 0.14993 0.15490 0.16196 0.16946 0.17780 0.18347 0.19248 0.20895 0.21633 0.22963 0.24118 0.24622 0.26377 0.26953 0.27557 0.29388 0.30128 0.31317 0.31886 0.33196 0.34237 0.35140 0.36127 0.37334 0.38476 0.39155 0.40002 0.41280 0.41636 0.42621 0.43222 0.43876 0.44361 0.44900 0.45272 0.46613 0.48677 0.51512 0.52394 0.54600 0.56254 0.57203 0.60451 0.61346 0.63591 0.66401 0.73482 0.76341 0.77274 0.78841 0.81191 0.85610 0.88231 0.88446 0.90792 0.91868 0.92558 0.94517 0.96784 0.97760 1.00087 1.01188 1.06842 1.07364 1.10517 1.13180 1.13661 1.15079 1.17544 1.20815 1.25469 1.27323 1.29288 1.38532 1.66063 1.75931 7.57031 22.26168 22.49182 22.53130 22.54209 22.58468 22.62207 22.66739 22.67857 22.77719 31.42920 41.53901 41.57154 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 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 -18.77773 -18.74248 -14.03157 -10.01816 -9.97411 -9.97049 -9.93752 -9.93641 -9.93462 -9.93245 -9.92847 -9.90143 -0.95912 -0.94927 -0.83813 -0.80874 -0.75640 -0.72454 -0.68426 -0.64580 -0.61951 -0.59564 -0.54286 -0.53103 -0.50234 -0.47167 -0.45521 -0.44152 -0.41483 -0.40678 -0.38999 -0.38800 -0.37487 -0.36879 -0.36344 -0.35171 -0.33994 -0.33718 -0.33286 -0.30074 -0.26924 -0.26049 -0.24361 -0.23856 -0.22171 -0.21907 -0.20923 -0.07471 -0.05487 -0.05310 -0.01400 0.03421 0.03807 0.04666 0.05253 0.06649 0.07938 0.09281 0.10265 0.11066 0.12631 0.14198 0.14993 0.15490 0.16196 0.16946 0.17780 0.18347 0.19248 0.20895 0.21633 0.22963 0.24118 0.24622 0.26377 0.26953 0.27557 0.29388 0.30128 0.31317 0.31886 0.33196 0.34237 0.35140 0.36127 0.37334 0.38476 0.39155 0.40002 0.41280 0.41636 0.42621 0.43222 0.43876 0.44361 0.44900 0.45272 0.46613 0.48677 0.51512 0.52394 0.54600 0.56254 0.57203 0.60451 0.61346 0.63591 0.66401 0.73482 0.76341 0.77274 0.78841 0.81191 0.85610 0.88231 0.88446 0.90792 0.91868 0.92558 0.94517 0.96784 0.97760 1.00087 1.01188 1.06842 1.07364 1.10517 1.13180 1.13661 1.15079 1.17544 1.20815 1.25469 1.27323 1.29288 1.38532 1.66063 1.75931 7.57031 22.26168 22.49182 22.53130 22.54209 22.58468 22.62207 22.66739 22.67857 22.77719 31.42920 41.53901 41.57154 -0.00001 0.00000 -0.00001 -0.00021 -0.00017 0.00029 -0.00019 -0.00021 -0.00003 -0.00011 -0.00011 -0.00010 0.00111 0.00020 0.01752 0.19432 0.46070 -0.06205 0.29035 0.03064 0.09815 -0.04582 0.04361 -0.09925 -0.06444 -0.05430 -0.01413 0.06131 -0.09131 0.00637 0.03515 -0.01766 0.00015 -0.04669 0.03418 0.01867 0.01522 0.00873 0.03765 -0.00469 0.00082 -0.00071 -0.00046 -0.00166 -0.00078 0.00227 0.00463 -0.02971 -0.00063 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5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21425 0.78540 1.07126 1.23023 1.35770 0.29459 0.42487 0.55865 0.01513 0.02319 0.02140 1.13231 0.85945 0.93863 0.91003 1.10980 1.23996 1.08383 0.28455 0.38215 0.34560 1.13252 0.85920 0.97184 0.86896 1.12938 1.16839 1.07854 0.31008 0.41767 0.33066 1.15915 0.83129 0.82827 0.72610 1.02879 1.06188 1.04639 0.28724 0.34088 0.30530 1.17441 0.81393 0.75836 0.39661 0.90742 0.90808 0.76011 -0.21101 -0.08711 0.22523 1.17443 0.81379 0.76358 0.40124 0.83253 0.88405 0.81374 0.04526 0.06548 0.19074 1.17434 0.81388 0.75449 0.44144 0.89627 0.91335 0.80162 -0.07546 -0.18740 0.24967 1.17438 0.81400 0.75382 0.54450 0.94352 0.90128 0.77420 0.16400 0.04233 0.22376 1.17436 0.81399 0.75072 0.55124 0.89366 0.95003 0.78130 -0.02794 0.22097 0.23369 1.17452 0.81398 0.74660 0.67137 0.81483 0.88749 0.82560 -0.01154 0.02166 0.26905 1.17417 0.81433 0.72196 0.73411 0.94621 0.86149 0.92951 0.24809 0.14635 0.22706 1.17456 0.81401 0.79009 0.26138 0.88293 0.80042 0.79324 0.13089 0.11839 0.07853 1.17439 0.81427 0.74853 0.69862 0.89969 0.95707 0.76501 0.16201 0.19192 0.10961 0.51226 0.22962 0.51138 0.21133 0.51047 0.26320 0.50692 0.25914 0.50483 0.23449 0.51436 0.28270 0.51409 0.25639 0.50529 0.21513 0.49040 0.17592 0.48748 0.17582 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 Br O O N C C C C C C C C C H H H H H H H H H H 0.003339 -0.286315 -0.267239 -0.615299 0.353961 0.015166 0.217798 -0.335781 -0.342011 -0.213553 -0.803279 0.155561 -0.521124 0.258122 0.277285 0.226325 0.233945 0.260678 0.202936 0.229522 0.279579 0.333680 0.336704 0.00000 1.62152290e-01 -1.24259324e-01 -5.14117705e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4121 -0.3158 -1.3068 1.4061 -91.9029 -72.0623 -85.5832 -6.7155 3.4784 -9.7069 -8.7201 11.1205 -2.4004 -6.7155 3.4784 -9.7069 -82.8147 -18.3194 10.6072 -48.8981 -19.2582 -6.5142 -36.4557 -3.5782 -4.3171 20.7378 -2478.8157 -1516.1976 -215.5930 -214.4590 77.8957 -242.4620 19.3007 46.2811 52.3142 -590.8442 -462.6516 -281.4826 -19.0995 34.7994 -79.4544 0 -566.8304982 9.344E-9 7.163E-5 -6.4831626,8.2677965,-1.7846339,-4.9927761,2.5861079,-7.2168136 C01 [X(C9H10Br1N1O2)] 0.1621523 -0.1242593 -0.5141177 @ -0.000007414 -0.000006231 0.000007131 -0.000010542 0.000046002 -0.000006113 0.000167079 0.000002371 -0.000190120 -0.000159312 0.000071046 -0.000107904 -0.000075129 -0.000001391 0.000018094 0.000090297 0.000080631 -0.000038349 -0.000169794 -0.000200936 -0.000021980 0.000018865 -0.000022130 0.000002737 0.000016830 0.000039984 0.000029776 0.000040865 0.000010460 -0.000025125 -0.000001759 0.000030788 0.000022156 0.000093830 -0.000039045 0.000346950 -0.000002720 -0.000021294 0.000017944 -0.000013490 0.000016516 0.000008340 0.000007536 -0.000034424 0.000010582 -0.000020280 -0.000012068 0.000001978 0.000016799 0.000008781 -0.000015568 0.000031449 -0.000006905 -0.000013682 -0.000035326 0.000009515 -0.000009171 -0.000000216 -0.000013181 0.000038418 -0.000015609 -0.000002394 -0.000008430 -0.000020594 0.000011170 -0.000014251 0.000048633 0.000032734 -0.000053413 234.00579999999985 AuxInfo=1/0/N:11,13,8,9,5,10,7,6,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23BrOO1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s7;s1s8s9;s5;s3s4s7;s2;s8;s9;s11;s11;s11;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000042817 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.00579999999985 0 1 AuxInfo=1/0/N:11,13,8,9,5,10,7,6,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23BrOO1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s7;s1s8s9;s5;s3s4s7;s2;s8;s9;s11;s11;s11;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5276.inp" -scrdir="/scratch/" chk=000042817-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000042817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000322 0.000081 0.067591 0.015276 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.501087e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 749.0862914499 151 347 151 47 47 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 23 23 23 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 0 234.00579999999985 AuxInfo=1/0/N:11,13,8,9,5,10,7,6,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23BrOO1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s7;s1s8s9;s5;s3s4s7;s2;s8;s9;s11;s11;s11;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.177809 0.000000 6.430876 3.038843 0.000000 5.667831 4.015470 2.320133 0.000000 4.257827 2.438237 4.461201 4.826267 0.000000 4.773990 1.408564 3.094755 3.625961 1.425006 0.000000 4.250829 2.454312 2.449596 2.441879 2.475578 1.422692 0.000000 2.924110 3.723973 5.139931 5.097154 1.416913 2.445305 2.833855 0.000000 2.922265 3.743571 3.564387 2.972757 2.855049 2.457250 1.418535 2.456436 0.000000 1.966498 4.211879 4.767129 4.329861 2.447142 2.807507 2.434693 1.407793 1.405971 0.000000 5.464939 2.873736 5.511516 6.124787 1.515633 2.552997 3.863577 2.550223 4.370457 3.840683 0.000000 5.441125 2.918400 1.267794 1.385531 3.865619 2.555546 1.512416 4.345545 2.528235 3.815307 5.107739 0.000000 7.040923 1.484018 3.099703 4.801357 3.323385 2.453813 3.344633 4.599905 4.624652 5.110955 3.496827 3.525814 0.000000 3.019304 4.609007 6.215206 6.162926 2.177108 3.439543 3.928265 1.094458 3.444143 2.175647 2.756730 5.439908 5.421002 0.000000 3.023816 4.633307 3.777514 2.775126 3.948966 3.451210 2.184646 3.446631 1.094159 2.177689 5.464483 2.732937 5.445644 4.345139 0.000000 5.407595 3.898390 6.494107 6.879057 2.173689 3.440914 4.623467 2.682430 4.876008 4.071983 1.102940 5.970625 4.598429 2.461601 5.950100 0.000000 5.968997 3.219541 5.691051 6.661639 2.176683 3.042398 4.343242 3.139348 4.894017 4.390720 1.107293 5.499242 3.355681 3.278483 5.965157 1.782559 0.000000 6.281880 2.530376 5.483406 6.113431 2.163743 2.717250 4.103853 3.387388 4.858007 4.554732 1.102968 5.144747 3.241306 3.708997 5.934136 1.797862 1.777901 0.000000 6.959260 2.143325 3.926834 5.614280 3.157816 2.739355 3.801112 4.397711 4.886385 5.106174 3.051052 4.282810 1.107704 5.061465 5.785096 4.118768 2.593760 3.002462 0.000000 8.046036 2.064772 3.699976 5.383166 4.175801 3.334830 4.237500 5.526326 5.580567 6.094159 4.099839 4.228271 1.100492 6.308029 6.381805 5.164090 3.969226 3.577564 1.808169 0.000000 7.033968 2.120746 2.301688 4.344636 3.841521 2.764563 3.198122 4.932377 4.464112 5.169860 4.326370 3.031195 1.103149 5.843455 5.117682 5.421179 4.162609 4.219477 1.823243 1.811403 0.000000 5.207206 4.352362 3.236416 1.018619 4.794511 3.787516 2.611899 4.882642 2.800021 4.036321 6.126335 2.108100 5.363365 5.887522 2.543297 6.747964 6.796084 6.141426 6.114457 5.963789 5.060953 0.000000 6.590307 4.693965 2.545408 1.020174 5.771167 4.501179 3.379764 6.099679 3.942818 5.321571 7.019599 2.073933 5.317734 7.171594 3.626995 7.819004 7.509661 6.940179 6.211905 5.780989 4.744669 1.760872 0.000000 C9H10BrNO2 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 0 234.00579999999985 AuxInfo=1/0/N:11,13,8,9,5,10,7,6,12,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23BrOO1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s7;s1s8s9;s5;s3s4s7;s2;s8;s9;s11;s11;s11;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8847827 0.3332970 0.2526402 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= 4753 NPrTT= 23941 LenC2= 4552 LenP2D= 15798. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 5.04D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -566.586734716196 -566.306859966544 0.279874749652 -566.645653629594 -0.338793663050 -566.771386214674 -0.125732585080 -566.818054640308 -0.046668425634 -566.829866793135 -0.011812152827 -566.830447189960 -0.000580396825 -566.830546817337 -0.000099627378 -566.830557316548 -0.000010499211 -566.830558325034 -0.000001008486 -566.830558398414 -0.000000073379 -566.830558415078 -0.000000016664 -566.830558416633 -0.000000001555 -566.830558416999 -0.000000000366 -566.830558417013 -0.000000000014 -566.830558417008 0.000000000004 -566.830558417 16 5.552663147337e+02 -2.815777883204e+03 9.445947186035e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=67699913. IVT= 89059 IEndB= 89059 NGot= 402653184 MDV= 336709100 LenX= 336709100 LenY= 336685858 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652799 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=67617881. 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.79D-15 1.39D-09 XBig12= 3.39D+02 7.18D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.79D-15 1.39D-09 XBig12= 1.18D+02 1.89D+00. 69 vectors produced by pass 2 Test12= 6.79D-15 1.39D-09 XBig12= 8.16D-01 2.18D-01. 69 vectors produced by pass 3 Test12= 6.79D-15 1.39D-09 XBig12= 1.17D-03 3.38D-03. 49 vectors produced by pass 4 Test12= 6.79D-15 1.39D-09 XBig12= 8.97D-08 2.47D-05. 7 vectors produced by pass 5 Test12= 6.79D-15 1.39D-09 XBig12= 4.60D-12 4.17D-07. 2 vectors produced by pass 6 Test12= 6.79D-15 1.39D-09 XBig12= 1.33D-15 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 334 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.024 4.505 137.522 4.122 2.112 67.281 326.997 10.870 242.805 14.929 3.140 117.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT956.500S 2017-05-12T08:04:15.000+02:00 -18.77774 -18.74248 -14.03157 -10.01815 -9.97413 -9.97051 -9.93753 -9.93642 -9.93462 -9.93245 -9.92847 -9.90143 -0.95913 -0.94927 -0.83813 -0.80874 -0.75640 -0.72454 -0.68426 -0.64580 -0.61951 -0.59564 -0.54286 -0.53103 -0.50235 -0.47167 -0.45521 -0.44152 -0.41484 -0.40679 -0.39000 -0.38800 -0.37487 -0.36879 -0.36345 -0.35171 -0.33995 -0.33719 -0.33286 -0.30074 -0.26924 -0.26052 -0.24362 -0.23856 -0.22172 -0.21907 -0.20924 -0.07471 -0.05488 -0.05310 -0.01400 0.03423 0.03806 0.04667 0.05254 0.06649 0.07938 0.09281 0.10265 0.11066 0.12630 0.14198 0.14992 0.15489 0.16196 0.16944 0.17780 0.18346 0.19246 0.20895 0.21632 0.22961 0.24117 0.24622 0.26376 0.26946 0.27556 0.29390 0.30126 0.31312 0.31885 0.33196 0.34237 0.35141 0.36130 0.37332 0.38478 0.39156 0.40000 0.41277 0.41637 0.42623 0.43224 0.43876 0.44357 0.44906 0.45273 0.46612 0.48679 0.51511 0.52392 0.54601 0.56251 0.57204 0.60453 0.61344 0.63591 0.66401 0.73478 0.76340 0.77271 0.78842 0.81190 0.85611 0.88233 0.88445 0.90792 0.91866 0.92557 0.94517 0.96782 0.97758 1.00084 1.01186 1.06840 1.07361 1.10518 1.13176 1.13651 1.15076 1.17540 1.20814 1.25470 1.27324 1.29288 1.38532 1.66061 1.75931 7.57023 22.26167 22.49182 22.53130 22.54209 22.58467 22.62206 22.66738 22.67856 22.77718 31.42921 41.53901 41.57153 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 Br O O N C C C C C C C C C H H H H H H H H H H 0.003315 -0.286213 -0.267251 -0.615378 0.354016 0.014730 0.218119 -0.335728 -0.341962 -0.213575 -0.803357 0.155572 -0.521206 0.258126 0.277281 0.226340 0.233977 0.260702 0.202970 0.229543 0.279593 0.333685 0.336700 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O O N C C C C C C C C C 0.003315 -0.286213 -0.267251 0.055006 0.354016 0.014730 0.218119 -0.077602 -0.064681 -0.213575 -0.082338 0.155572 0.190900 0.00000 -1.14878929e-01 1.35991566e-01 -5.23825852e-01 1.80023980e+02 4.50480900e+00 1.37522185e+02 4.12175833e+00 2.11214957e+00 6.72813161e+01 -6.5324 -0.0005 0.0006 0.0006 6.1135 8.1216 59.2678 65.9396 76.6523 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 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