Gaussian 09 GINC-KIMIK2076 CBGUSER 000090364 EM64L-G09RevD.01 16-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 181.97429999999991 0 1 AuxInfo=1/0/N:9,7,5,8,4,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2/rA:15BrON2C3C3C3C3C3CHHHHHH/rB:;;s2;s4;s1s3s4;s5;s3s7;s2;s5;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25612.inp" -scrdir="/scratch/" chk=000090364.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090364 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 16 14 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 (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 1 2 2 3 3 4 4 5 5 7 7 8 9 9 9 6 4 9 6 8 5 6 7 10 8 11 12 13 14 15 1.9049 1.3583 1.428 1.3519 1.3519 1.3904 1.3855 1.3906 1.0843 1.3855 1.0841 1.0851 1.095 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 2 2 5 4 4 7 1 1 3 5 5 8 3 3 7 2 2 2 13 13 14 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 8 5 6 6 7 10 10 3 4 4 8 11 11 7 12 12 13 14 15 14 15 15 117.1753 116.3609 119.4213 122.6755 117.9032 119.7336 124.2416 116.0248 116.1235 119.8269 124.0497 117.9084 121.0718 121.0198 124.0442 115.171 120.7847 107.0787 111.5851 111.5948 106.8974 106.898 112.4096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 4 4 4 8 8 6 6 2 2 6 6 2 2 5 5 4 4 10 10 5 5 11 11 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 4 4 9 9 9 6 6 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 6 13 14 15 1 4 7 12 7 10 7 10 1 3 1 3 8 11 8 11 3 12 3 12 -0.0865 179.9985 -179.9538 63.3955 -63.2971 179.9953 -0.0148 0.0005 -179.9918 -179.9278 0.0571 -0.0088 179.9761 -0.0752 179.9352 -179.9914 0.019 -0.004 179.9977 -179.9901 0.0115 0.0086 -179.9995 -179.9931 -0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 15 15 15 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= 2145 NPrTT= 10777 LenC2= 2103 LenP2D= 7895. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 1.65D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01322 0.02215 0.02230 0.02243 0.02243 0.02250 0.02273 0.02293 0.02296 0.02316 0.10133 0.10725 0.13903 0.16000 0.16000 0.16010 0.16097 0.16560 0.17682 0.21089 0.22512 0.24109 0.24947 0.25142 0.31598 0.34023 0.34204 0.34301 0.35099 0.35504 0.35606 0.36342 0.43848 0.45542 0.47103 0.48690 0.51160 0.53468 0.57593 RFO step: Lambda=-1.65032596D-05 EMin= 1.32167066D-02 1 2 3 0.00152235 0.00000271 0.00000000 0.00000291 0.00000164 0.00000164 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.71543 2.62020 2.77101 2.51999 2.58404 2.68088 2.69882 2.67230 2.06712 2.66427 2.06799 2.06720 2.07700 2.09279 2.09278 2.05730 2.08117 2.18291 2.05994 2.04034 2.08357 2.10201 2.09760 2.04810 2.07514 2.15994 2.07811 2.10486 2.10022 2.12324 2.03013 2.12982 1.83105 1.94221 1.94223 1.91488 1.91488 1.91684 -0.00056 3.14107 -3.14109 1.07253 -1.07150 -3.14155 0.00003 0.00004 -3.14158 -3.14152 0.00008 0.00004 -3.14155 -0.00012 3.14149 3.14151 -0.00007 0.00002 -3.14159 -3.14157 0.00000 -0.00006 3.14155 3.14155 -0.00002 0.00045 0.00023 0.00136 -0.00090 0.00024 -0.00022 0.00037 0.00022 -0.00014 -0.00074 -0.00010 -0.00010 -0.00013 -0.00025 -0.00025 0.00042 0.00035 0.00047 -0.00010 -0.00037 0.00016 0.00014 -0.00030 0.00041 -0.00047 0.00006 0.00010 -0.00007 -0.00002 -0.00029 0.00007 0.00022 -0.00038 -0.00022 -0.00023 0.00023 0.00023 0.00035 0.00000 0.00000 0.00000 0.00006 -0.00007 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 0.00051 0.00006 0.00271 -0.00272 0.00021 -0.00102 0.00025 -0.00049 -0.00033 -0.00113 -0.00006 -0.00044 -0.00066 -0.00025 -0.00025 -0.00255 0.00068 0.00037 0.00013 -0.00049 0.00021 -0.00146 0.00125 0.00115 -0.00130 0.00015 0.00019 -0.00001 -0.00018 -0.00073 0.00054 0.00019 0.00010 -0.00083 -0.00083 0.00106 0.00106 -0.00045 0.00005 0.00000 -0.00004 -0.00094 0.00086 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00004 0.00000 0.00001 0.00005 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00311 0.00033 0.00262 -0.00090 0.00053 -0.00001 0.00135 0.00095 -0.00001 -0.00083 -0.00017 -0.00002 -0.00002 -0.00059 -0.00058 0.00199 0.00125 0.00159 -0.00042 -0.00117 0.00056 0.00152 -0.00209 0.00128 -0.00135 0.00008 0.00053 -0.00061 0.00007 -0.00126 -0.00005 0.00130 -0.00336 -0.00121 -0.00123 0.00129 0.00129 0.00300 0.00013 0.00021 -0.00011 0.00096 -0.00117 -0.00004 -0.00002 -0.00006 -0.00001 0.00004 0.00001 -0.00004 -0.00007 0.00002 -0.00001 0.00009 0.00006 -0.00003 0.00000 0.00000 0.00003 0.00008 0.00003 0.00005 0.00000 0.00362 0.00040 0.00532 -0.00363 0.00074 -0.00103 0.00160 0.00046 -0.00034 -0.00196 -0.00023 -0.00046 -0.00068 -0.00084 -0.00084 -0.00056 0.00193 0.00196 -0.00029 -0.00166 0.00077 0.00007 -0.00084 0.00243 -0.00266 0.00023 0.00072 -0.00061 -0.00011 -0.00198 0.00049 0.00150 -0.00326 -0.00204 -0.00206 0.00235 0.00235 0.00254 0.00018 0.00020 -0.00014 0.00002 -0.00032 -0.00004 -0.00001 -0.00005 -0.00001 -0.00001 -0.00003 -0.00004 -0.00006 0.00006 0.00004 0.00009 0.00006 -0.00003 0.00000 0.00000 0.00002 0.00007 0.00003 0.00005 0.00000 3.71905 2.62060 2.77634 2.51637 2.58478 2.67984 2.70043 2.67276 2.06678 2.66230 2.06776 2.06674 2.07632 2.09195 2.09195 2.05674 2.08310 2.18486 2.05965 2.03867 2.08434 2.10208 2.09676 2.05053 2.07249 2.16017 2.07883 2.10425 2.10011 2.12125 2.03062 2.13131 1.82779 1.94017 1.94017 1.91722 1.91723 1.91938 -0.00038 3.14128 -3.14123 1.07255 -1.07182 -3.14159 0.00002 -0.00002 -3.14159 -3.14153 0.00005 0.00000 3.14158 -0.00006 3.14153 -3.14159 -0.00001 0.00000 -3.14159 -3.14158 0.00002 0.00001 3.14158 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001357 0.000302 0.005615 0.001522 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.266691e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 3 4 4 5 5 7 7 8 9 9 9 6 4 9 6 8 5 6 7 10 8 11 12 13 14 15 1.9661 1.3866 1.4664 1.3335 1.3674 1.4187 1.4282 1.4141 1.0939 1.4099 1.0943 1.0939 1.0991 1.1075 1.1075 -DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0014|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 4 6 2 2 5 4 4 7 1 1 3 5 5 8 3 3 7 2 2 2 13 13 14 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 8 5 6 6 7 10 10 3 4 4 8 11 11 7 12 12 13 14 15 14 15 15 117.8747 119.2424 125.0713 118.026 116.9028 119.3799 120.4366 120.1835 117.3475 118.897 123.7555 119.067 120.5994 120.3335 121.6524 116.318 122.0296 104.9113 111.2805 111.2816 109.7143 109.7146 109.827 -DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 9 9 4 4 4 8 8 6 6 2 2 6 6 2 2 5 5 4 4 10 10 5 5 11 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 4 4 9 9 9 6 6 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 6 13 14 15 1 4 7 12 7 10 7 10 1 3 1 3 8 11 8 11 3 12 3 -0.0322 179.9701 -179.9712 61.4512 -61.3927 -179.9973 0.0018 0.0021 -179.9992 -179.9956 0.0047 0.0021 180.0024 -0.0069 179.994 -180.0048 -0.0038 0.0014 -179.9999 -179.9989 -0.0002 -0.0036 179.9977 -180.0023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.97429999999991 AuxInfo=1/0/N:9,7,5,8,4,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2/rA:15BrON2C3C3C3C3C3CHHHHHH/rB:;;s2;s4;s1s3s4;s5;s3s7;s2;s5;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.108347 0.000000 2.779267 3.659735 0.000000 2.859031 1.358322 2.417625 0.000000 4.147863 2.373563 2.795280 1.390419 0.000000 1.904945 2.407666 1.351908 1.385534 2.378248 0.000000 4.633070 3.641830 2.417498 2.405159 1.390559 2.728545 0.000000 4.040490 4.087017 1.351902 2.728696 2.378375 2.297462 1.385464 0.000000 4.534025 1.427979 4.794638 2.378213 2.694164 3.680560 4.084378 4.907046 0.000000 5.049891 2.683161 3.877590 2.192187 1.084321 3.393353 2.105360 3.340435 2.393246 0.000000 5.716444 4.529287 3.390394 3.395595 2.159869 3.812312 1.084106 2.154728 4.721224 2.426268 0.000000 4.840153 5.171297 2.062279 3.813064 3.374479 3.261444 2.153117 1.085119 5.971181 4.245735 2.499523 0.000000 4.921733 2.038769 5.665797 3.271393 3.773888 4.444961 5.163999 5.916730 1.094999 3.470910 5.816167 6.993013 0.000000 5.060191 2.095165 5.016196 2.721049 2.706956 4.035482 4.015368 4.961278 1.095339 2.215273 4.519555 5.980167 1.759551 0.000000 5.059589 2.095263 5.016005 2.720486 2.706921 4.035094 4.015595 4.961333 1.095314 2.215610 4.520020 5.980333 1.759538 1.820500 0.000000 1.6111329 0.9322675 0.5928647 -9.94080 -9.93110 -9.92542 -1.01665 -0.89655 -0.76648 -0.75743 -0.70360 -0.66385 -0.58955 -0.57615 -0.51051 -0.47940 -0.45919 -0.44661 -0.40839 -0.40312 -0.38861 -0.37582 -0.35168 -0.31794 -0.29949 -0.29141 -0.24887 -0.24547 -0.22493 -0.21347 -0.07250 -0.04650 -0.02726 0.03594 0.05564 0.05937 0.06760 0.08549 0.09684 0.09990 0.13150 0.13737 0.16095 0.16435 0.17743 0.19230 0.21602 0.21763 0.25073 0.26770 0.27162 0.28917 0.29864 0.32626 0.33469 0.33951 0.34787 0.35702 0.38227 0.39784 0.40634 0.40825 0.41965 0.42656 0.44446 0.47443 0.48383 0.48849 0.57435 0.59375 0.62193 0.62812 0.63852 0.66505 0.72729 0.75212 0.78436 0.84699 0.86301 0.89803 0.91861 0.96152 1.01335 1.03520 1.05207 1.07877 1.10617 1.19442 1.27791 1.34653 1.44808 1.78867 7.85673 22.28220 22.48199 22.50624 22.56411 22.64590 22.72776 31.51036 41.54974 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 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 -18.81447 -14.01759 -9.99150 -9.98616 -9.96453 -9.94080 -9.93110 -9.92542 -1.01665 -0.89655 -0.76648 -0.75743 -0.70360 -0.66385 -0.58955 -0.57615 -0.51051 -0.47940 -0.45919 -0.44661 -0.40839 -0.40312 -0.38861 -0.37582 -0.35168 -0.31794 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 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-0.0021 3.9411 -0.2605 -3.6806 0.0887 -0.0033 -0.0021 -15.2086 77.0549 -0.0022 -0.7458 46.6369 0.0004 -0.0432 21.6595 -0.0036 -0.0012 -771.1308 -971.5443 -79.2025 16.8125 -0.0115 29.1308 0.0001 0.0013 0.0097 -322.5545 -165.2805 -196.8185 -0.0046 -0.0012 -1.6256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.97429999999991 AuxInfo=1/0/N:9,7,5,8,4,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2/rA:15BrON2C3C3C3C3C3CHHHHHH/rB:;;s2;s4;s1s3s4;s5;s3s7;s2;s5;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.070308 0.000000 2.837747 3.660231 0.000000 2.935819 1.386551 2.436054 0.000000 4.247382 2.489101 2.815388 1.418660 0.000000 1.966119 2.413098 1.333523 1.428156 2.426051 0.000000 4.724836 3.750461 2.425062 2.445559 1.414120 2.758942 0.000000 4.132586 4.177181 1.367418 2.795074 2.434070 2.330166 1.409868 0.000000 4.523959 1.466356 4.878677 2.444157 2.890446 3.750036 4.303254 5.101262 0.000000 5.121945 2.776129 3.909246 2.186646 1.093872 3.431187 2.179846 3.429364 2.581379 0.000000 5.818288 4.662558 3.410120 3.443554 2.184668 3.852760 1.094333 2.178001 4.979250 2.521141 0.000000 4.928852 5.267925 2.095913 3.887882 3.441945 3.296426 2.195518 1.093916 6.183416 4.357910 2.542767 0.000000 4.814425 2.046378 5.692254 3.313851 3.959942 4.459408 5.365600 6.070804 1.099101 3.675515 6.073475 7.162537 0.000000 5.078758 2.134341 5.114892 2.773319 2.882017 4.114084 4.235045 5.165319 1.107455 2.381709 4.780668 6.208755 1.804350 0.000000 5.078249 2.134354 5.114269 2.772926 2.881641 4.113535 4.234542 5.164720 1.107454 2.381586 4.780219 6.208134 1.804352 1.812427 0.000000 1.5230285 0.9156132 0.5739869 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= 103 103 103 103 103 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 2145 NPrTT= 10777 LenC2= 2100 LenP2D= 7832. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 1.96D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 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= 103 103 103 103 103 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -374.975732814908 -374.995539526528 -0.019806711620 -375.060712466198 -0.065172939670 -375.069074506525 -0.008362040327 -375.080359874929 -0.011285368404 -375.080733585784 -0.000373710855 -375.080781863820 -0.000048278036 -375.080787989576 -0.000006125756 -375.080788869818 -0.000000880242 -375.080788967382 -0.000000097564 -375.080788974086 -0.000000006705 -375.080788975163 -0.000000001077 -375.080788975183 -0.000000000020 -375.080788975182 0.000000000001 -375.080788975 14 3.650504799912e+02 -1.670654965074e+03 5.298609867251e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15328619. IVT= 51643 IEndB= 51643 NGot= 402653184 MDV= 388255496 LenX= 388255496 LenY= 388244446 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.68763008e-01 1.98242659e+00 3.34583128e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 8 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.006549885 -0.019445914 -0.000004803 -0.011403643 -0.032335861 0.000052261 -0.014418194 -0.005272655 0.000005433 -0.014795481 0.020153624 -0.000116851 0.009195416 0.026623173 0.000018598 0.027574893 -0.013637925 0.000034679 0.000187573 0.007915396 0.000026604 0.027023130 -0.001793861 -0.000012313 -0.021780330 0.002442541 -0.000021828 -0.008025265 -0.000792795 0.000004590 0.002660771 0.005784272 -0.000001368 0.007122226 0.001392042 -0.000001451 -0.002006855 -0.006174215 -0.000004399 0.002603744 0.007573008 -0.003946618 0.002611900 0.007569171 0.003967468 0.032335861 0.011385801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -375.091411531369 -375.091526284569 -0.000114753199 -375.091502231635 0.000024052933 -375.091540919904 -0.000038688268 -375.091541773731 -0.000000853827 -375.091541996675 -0.000000222944 -375.091542009118 -0.000000012444 -375.091542011081 -0.000000001963 -375.091542011201 -0.000000000120 -375.091542011223 -0.000000000022 -375.091542011226 -0.000000000003 -375.091542011 11 3.644886322965e+02 -1.655637333014e+03 5.227425876868e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15327630. IVT= 51643 IEndB= 51643 NGot= 402653184 MDV= 388255496 LenX= 388255496 LenY= 388244446 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= 5356 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 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 -18.817573 -14.019223 -9.997839 -9.991555 -9.969147 -9.949005 -9.940600 -9.933824 -0.997577 -0.892031 -0.753513 -0.748764 -0.697208 -0.660262 -0.581305 -0.577022 -0.500999 -0.472228 -0.456895 -0.434668 -0.404492 -0.401779 -0.383065 -0.377863 -0.355967 -0.315019 -0.305314 -0.286424 -0.246360 -0.241587 -0.222504 -0.213624 -0.072543 -0.056180 -0.041981 0.025017 0.053089 0.060865 0.066411 0.074079 0.091275 0.094927 0.122815 0.131811 0.152869 0.152890 0.173618 0.187048 0.212210 0.221520 0.235042 0.263892 0.266538 0.267199 0.291501 0.316025 0.331233 0.339696 0.341297 0.356860 0.372106 0.387918 0.398259 0.398913 0.413242 0.418278 0.443186 0.473118 0.476532 0.484230 0.545981 0.576615 0.592716 0.629046 0.635168 0.663454 0.712947 0.752929 0.776257 0.836464 0.855187 0.898625 0.907903 0.955384 1.004645 1.028489 1.043447 1.075967 1.086739 1.175717 1.258853 1.337123 1.436714 1.765252 7.556788 22.278617 22.472694 22.494410 22.551551 22.620236 22.693915 31.506952 41.536964 29.116023 22.045492 15.956592 15.956762 15.958164 15.956071 15.955155 15.955200 2.537721 1.865255 1.137878 1.635692 1.365025 1.646680 1.547340 1.702638 1.461389 1.476022 1.364887 1.183961 1.359085 1.287167 1.083515 1.311898 1.315468 1.589057 2.100563 1.012821 1.254922 0.833044 1.798736 1.474092 1.649011 1.640508 1.544095 1.877245 0.733461 0.212117 0.365333 1.964498 1.241395 0.958595 1.336072 1.244733 1.410390 1.713655 1.563081 1.469202 1.059695 1.044584 1.423231 1.677713 1.426026 1.290722 1.424973 2.109870 1.381932 1.832216 1.342949 1.500687 2.130835 2.042841 2.109713 1.518441 1.688310 1.433954 1.995835 2.621782 1.042450 1.487051 2.687880 2.477751 2.296781 2.536050 2.072249 1.983217 2.144569 2.566527 2.758709 2.833187 2.879120 2.804308 2.766377 2.610779 2.826392 2.497969 2.657802 2.801279 2.724465 2.695410 2.732267 3.274392 3.542370 5.402724 3.395434 57.397049 57.404286 57.391274 57.398930 57.383712 57.384709 80.067846 105.841609 3.644886322965D+02 PT262.600S 2017-06-16T20:56:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O N C C C C C C H H H H H H 0.055018 -0.222813 0.071533 0.511481 -0.286035 -0.480006 -0.191269 -0.368506 -0.567237 0.267744 0.239805 0.253272 0.260658 0.228168 0.228187 0.00000 -9.94900 -9.94060 -9.93382 -0.99758 -0.89203 -0.75351 -0.74876 -0.69721 -0.66026 -0.58131 -0.57702 -0.50100 -0.47223 -0.45690 -0.43467 -0.40449 -0.40178 -0.38307 -0.37786 -0.35597 -0.31502 -0.30531 -0.28642 -0.24636 -0.24159 -0.22250 -0.21362 -0.07254 -0.05618 -0.04198 0.02502 0.05309 0.06086 0.06641 0.07408 0.09128 0.09493 0.12281 0.13181 0.15287 0.15289 0.17362 0.18705 0.21221 0.22152 0.23504 0.26389 0.26654 0.26720 0.29150 0.31603 0.33123 0.33970 0.34130 0.35686 0.37211 0.38792 0.39826 0.39891 0.41324 0.41828 0.44319 0.47312 0.47653 0.48423 0.54598 0.57661 0.59272 0.62905 0.63517 0.66345 0.71295 0.75293 0.77626 0.83646 0.85519 0.89863 0.90790 0.95538 1.00465 1.02849 1.04345 1.07597 1.08674 1.17572 1.25885 1.33712 1.43671 1.76525 7.55679 22.27862 22.47269 22.49441 22.55155 22.62024 22.69391 31.50695 41.53696 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 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 -18.81757 -14.01922 -9.99784 -9.99156 -9.96915 -9.94900 -9.94060 -9.93382 -0.99758 -0.89203 -0.75351 -0.74876 -0.69721 -0.66026 -0.58131 -0.57702 -0.50100 -0.47223 -0.45690 -0.43467 -0.40449 -0.40178 -0.38307 -0.37786 -0.35597 -0.31502 -0.30531 -0.28642 -0.24636 -0.24159 -0.22250 -0.21362 -0.07254 -0.05618 -0.04198 0.02502 0.05309 0.06086 0.06641 0.07408 0.09128 0.09493 0.12281 0.13181 0.15287 0.15289 0.17362 0.18705 0.21221 0.22152 0.23504 0.26389 0.26654 0.26720 0.29150 0.31603 0.33123 0.33970 0.34130 0.35686 0.37211 0.38792 0.39826 0.39891 0.41324 0.41828 0.44319 0.47312 0.47653 0.48423 0.54598 0.57661 0.59272 0.62905 0.63517 0.66345 0.71295 0.75293 0.77626 0.83646 0.85519 0.89863 0.90790 0.95538 1.00465 1.02849 1.04345 1.07597 1.08674 1.17572 1.25885 1.33712 1.43671 1.76525 7.55679 22.27862 22.47269 22.49441 22.55155 22.62024 22.69391 31.50695 41.53696 0.00005 -0.00016 -0.00038 0.00026 -0.00010 -0.00029 -0.00039 -0.00018 0.01167 0.05901 0.37665 0.22938 0.35274 -0.09488 0.14054 -0.07603 -0.06375 -0.00163 -0.09837 0.00000 0.07989 -0.04131 -0.00001 -0.06349 -0.08274 0.00003 0.02022 0.00000 0.00000 -0.00499 0.02151 0.00001 0.00000 -0.00003 -0.19381 -0.01094 -0.01108 0.00000 -0.01100 -0.00002 0.02911 0.01399 0.00321 -0.00782 0.00223 -0.00368 0.02401 0.00105 0.07819 0.00001 -0.05367 0.10569 -0.07571 0.00002 -0.02260 0.01635 0.00007 0.11044 -0.00024 -0.10573 -0.01039 0.02631 0.06626 -0.00027 0.08349 0.00004 -0.00655 0.06847 -0.00001 0.00184 -0.01781 0.02379 0.01873 0.02782 0.00000 0.02183 0.16021 0.00303 0.00002 -0.00078 0.01220 0.00774 0.02337 0.08612 -0.02139 0.00000 -0.00572 0.01892 0.01095 -0.00384 0.01645 0.02910 -0.02038 0.00784 -2.31489 0.05170 0.02686 0.00369 0.02542 -0.05552 -0.00113 0.02024 -0.00088 0.00015 0.00158 0.00258 0.00051 0.00085 0.00188 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0.40653 -0.07379 0.00729 0.02294 -0.17916 0.00023 -0.00270 -0.01528 0.00608 0.04746 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21579 0.77573 1.36411 0.94515 1.34208 0.51117 0.19296 0.55272 0.02981 0.01441 0.02147 1.13234 0.85933 0.94841 0.89934 0.96506 1.16071 1.30327 0.15299 0.35161 0.46933 1.15970 0.83039 0.88638 0.72771 1.03886 1.06306 0.84075 0.01973 0.09026 0.27599 1.17443 0.81405 0.77480 0.28689 0.78615 0.93457 0.82059 -0.07457 -0.16778 0.18864 1.17435 0.81419 0.75478 0.48967 0.93524 0.90782 0.78478 0.04879 0.09123 0.27324 1.17440 0.81415 0.73920 0.70449 0.89666 0.80687 0.83259 0.19263 0.02558 0.25242 1.17441 0.81412 0.75651 0.52094 0.90802 0.94570 0.75683 -0.06466 0.11564 0.24146 1.17440 0.81424 0.76590 0.49620 0.96402 0.84763 0.77847 0.16297 0.12023 0.22539 1.17435 0.81430 0.74882 0.69469 0.82092 0.84724 0.96740 0.14555 0.14567 0.18057 0.51367 0.23063 0.51257 0.25446 0.51485 0.23453 0.51171 0.23147 0.51080 0.26255 0.51080 0.26255 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O N C C C C C C H H H H H H 0.034590 -0.242372 0.067172 0.462238 -0.274094 -0.438997 -0.168965 -0.349462 -0.539510 0.255696 0.232969 0.250621 0.256820 0.226648 0.226646 0.00000 -9.51417980e-01 2.05417283e+00 3.10445503e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4183 5.2212 0.0008 5.7540 -53.8707 -60.7258 -64.0136 0.3278 -0.0019 -0.0005 5.6660 -1.1891 -4.4769 0.3278 -0.0019 -0.0005 -13.8896 77.9475 0.0174 -0.5338 45.7809 0.0108 0.6097 21.0870 0.0057 0.0019 -792.6733 -995.5535 -80.5149 4.4834 -0.0130 15.6123 -0.0116 -0.0020 -0.0076 -331.2554 -174.8703 -201.2807 -0.0068 0.0017 -7.9421 0 -375.091542 7.317E-9 5.729E-4 4.2125554,-0.8840532,-3.3285022,0.2437289,-0.0014206,-0.0004068 C01 [X(C6H6Br1N1O1)] -0.951418 2.0541728 0.0003104 @ -0.000328229 -0.000371613 -0.000001103 0.000823634 -0.001028657 0.000009260 -0.001262824 -0.000049243 -0.000000755 -0.000502984 0.000472198 -0.000003262 -0.000220289 -0.000491735 0.000002578 0.001765859 0.000245946 -0.000001578 0.000549439 -0.000465624 -0.000001869 0.000111762 0.000956952 0.000001855 -0.001542971 0.001716450 -0.000004141 0.000244834 0.000034835 -0.000001081 -0.000068227 -0.000073110 -0.000000255 -0.000085682 -0.000060553 0.000000469 0.000257750 -0.000206571 -0.000001119 0.000128914 -0.000338846 0.000092403 0.000129014 -0.000340429 -0.000091403 181.97429999999991 AuxInfo=1/0/N:9,7,5,8,4,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2/rA:15BrON2C3C3C3C3C3CHHHHHH/rB:;;s2;s4;s1s3s4;s5;s3s7;s2;s5;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000090364 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H6BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.97429999999991 0 1 AuxInfo=1/0/N:9,7,5,8,4,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2/rA:15BrON2C3C3C3C3C3CHHHHHH/rB:;;s2;s4;s1s3s4;s5;s3s7;s2;s5;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25942.inp" -scrdir="/scratch/" chk=000090364-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 000090364 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 16 14 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 (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| 0.001778 0.000574 0.007998 0.003064 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.678368e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 393.3145690509 103 235 103 32 32 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.97429999999991 AuxInfo=1/0/N:9,7,5,8,4,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2/rA:15BrON2C3C3C3C3C3CHHHHHH/rB:;;s2;s4;s1s3s4;s5;s3s7;s2;s5;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.070307 0.000000 2.837747 3.660231 0.000000 2.935818 1.386551 2.436054 0.000000 4.247382 2.489101 2.815388 1.418660 0.000000 1.966119 2.413098 1.333523 1.428156 2.426052 0.000000 4.724836 3.750461 2.425062 2.445559 1.414120 2.758942 0.000000 4.132586 4.177181 1.367417 2.795073 2.434070 2.330166 1.409868 0.000000 4.523958 1.466356 4.878677 2.444157 2.890446 3.750037 4.303254 5.101262 0.000000 5.121944 2.776128 3.909245 2.186646 1.093872 3.431187 2.179847 3.429364 2.581379 0.000000 5.818289 4.662559 3.410120 3.443555 2.184668 3.852760 1.094333 2.178001 4.979251 2.521142 0.000000 4.928852 5.267925 2.095913 3.887882 3.441946 3.296426 2.195518 1.093917 6.183416 4.357911 2.542767 0.000000 4.814425 2.046379 5.692254 3.313851 3.959942 4.459408 5.365600 6.070803 1.099101 3.675515 6.073475 7.162537 0.000000 5.078758 2.134341 5.114891 2.773320 2.882017 4.114084 4.235045 5.165319 1.107455 2.381708 4.780669 6.208755 1.804350 0.000000 5.078249 2.134354 5.114269 2.772927 2.881640 4.113536 4.234542 5.164719 1.107455 2.381586 4.780220 6.208134 1.804353 1.812428 0.000000 C6H6BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.97429999999991 AuxInfo=1/0/N:9,7,5,8,4,6,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2/rA:15BrON2C3C3C3C3C3CHHHHHH/rB:;;s2;s4;s1s3s4;s5;s3s7;s2;s5;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 1.5230286 0.9156134 0.5739870 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= 2145 NPrTT= 10777 LenC2= 2100 LenP2D= 7832. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 1.96D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 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= 103 103 103 103 103 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -374.994311134385 -374.997285214581 -0.002974080196 -375.064933366568 -0.067648151987 -375.074841789918 -0.009908423350 -375.090662866078 -0.015821076160 -375.091420889805 -0.000758023727 -375.091518561456 -0.000097671650 -375.091527849907 -0.000009288452 -375.091529162824 -0.000001312916 -375.091529355702 -0.000000192878 -375.091529367241 -0.000000011539 -375.091529369609 -0.000000002368 -375.091529369631 -0.000000000023 -375.091529369637 -0.000000000006 -375.091529370 14 3.644886869722e+02 -1.655637426606e+03 5.227426412136e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15327798. IVT= 51811 IEndB= 51811 NGot= 402653184 MDV= 388255328 LenX= 388255328 LenY= 388244278 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652927 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15319085. 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 46 vectors produced by pass 0 Test12= 4.73D-15 2.08D-09 XBig12= 2.59D+02 1.02D+01. AX will form 46 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.73D-15 2.08D-09 XBig12= 9.56D+01 1.88D+00. 45 vectors produced by pass 2 Test12= 4.73D-15 2.08D-09 XBig12= 9.08D-01 2.68D-01. 45 vectors produced by pass 3 Test12= 4.73D-15 2.08D-09 XBig12= 1.61D-03 7.40D-03. 36 vectors produced by pass 4 Test12= 4.73D-15 2.08D-09 XBig12= 2.32D-07 7.23D-05. 6 vectors produced by pass 5 Test12= 4.73D-15 2.08D-09 XBig12= 1.10D-11 5.51D-07. 2 vectors produced by pass 6 Test12= 4.73D-15 2.08D-09 XBig12= 1.11D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 225 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.531 -11.919 107.588 0.000 -0.002 38.534 237.165 -35.016 211.751 0.002 -0.010 55.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT303.700S 2017-06-16T20:58:24.000+02:00 -18.81757 -14.01922 -9.99784 -9.99155 -9.96915 -9.94900 -9.94060 -9.93382 -0.99758 -0.89203 -0.75351 -0.74876 -0.69721 -0.66026 -0.58130 -0.57702 -0.50100 -0.47223 -0.45689 -0.43467 -0.40449 -0.40178 -0.38306 -0.37786 -0.35597 -0.31502 -0.30531 -0.28642 -0.24636 -0.24159 -0.22250 -0.21362 -0.07254 -0.05618 -0.04198 0.02502 0.05309 0.06086 0.06641 0.07408 0.09128 0.09493 0.12282 0.13181 0.15287 0.15289 0.17362 0.18705 0.21221 0.22152 0.23504 0.26389 0.26654 0.26721 0.29150 0.31603 0.33123 0.33970 0.34129 0.35687 0.37211 0.38793 0.39827 0.39891 0.41324 0.41828 0.44319 0.47312 0.47653 0.48423 0.54598 0.57661 0.59272 0.62905 0.63517 0.66346 0.71295 0.75293 0.77626 0.83646 0.85519 0.89862 0.90790 0.95538 1.00465 1.02849 1.04345 1.07597 1.08675 1.17572 1.25885 1.33712 1.43672 1.76525 7.55679 22.27862 22.47270 22.49441 22.55155 22.62024 22.69392 31.50695 41.53697 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O N C C C C C C H H H H H H 0.034580 -0.242371 0.067162 0.462247 -0.274094 -0.438967 -0.168981 -0.349462 -0.539522 0.255698 0.232967 0.250622 0.256822 0.226651 0.226648 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br O N C C C C C C 0.034580 -0.242371 0.067162 0.462247 -0.018396 -0.438967 0.063986 -0.098840 0.170599 0.00000 2.06568223e+00 9.26209603e-01 3.10005419e-04 1.21531113e+02 -1.19190007e+01 1.07588199e+02 -2.61914281e-04 -2.33483738e-03 3.85339720e+01 -10.6579 -9.1522 -3.5781 -0.0008 -0.0005 0.0004 95.8247 115.5058 148.3694 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 95.7383 115.5018 148.3690 224.8541 264.8026 282.9118 292.7178 459.4988 470.3829 544.2155 551.0254 644.4704 739.5115 770.8623 799.7410 892.5092 961.7441 963.6152 1031.9254 1057.2382 1110.5454 1116.6107 1159.3225 1217.0286 1260.6126 1340.3774 1406.0917 1410.3051 1447.1480 1470.7984 1471.0587 1537.4559 1568.9600 2962.9100 3052.8090 3134.7865 3146.6545 3160.4398 3177.2283 3.3479 4.6824 6.4619 1.3216 4.7513 2.7507 6.8218 4.2597 6.1130 6.2019 4.1200 6.8520 3.3311 7.0196 1.5177 1.3626 1.3648 8.4904 7.1066 2.4229 1.2591 1.5378 1.3529 1.8357 2.2642 8.2031 2.6327 1.6599 1.4067 1.0577 1.0498 5.2048 6.5305 1.0333 1.1042 1.0993 1.0867 1.0922 1.1006 0.0181 0.0368 0.0838 0.0394 0.1963 0.1297 0.3444 0.5299 0.7969 1.0822 0.7370 1.6768 1.0733 2.4576 0.5719 0.6395 0.7438 4.6450 4.4587 1.5957 0.9149 1.1297 1.0713 1.6020 2.1200 8.6833 3.0667 1.9452 1.7357 1.3480 1.3385 7.2487 9.4715 5.3445 6.0634 6.3648 6.3395 6.4275 6.5462 2.5255 7.5201 2.2801 0.5327 1.6226 0.2012 2.9226 0.0637 2.6284 24.0853 1.5240 20.8379 10.5336 12.3333 71.6258 0.0099 1.0021 11.0848 87.6202 22.1611 0.1559 33.9316 3.3806 63.3411 98.4786 14.7078 188.1735 42.3661 31.1925 21.1546 15.4452 31.9220 41.2657 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