Gaussian 09 GINC-KIMIK2027 CBGUSER 000268327 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.02779999999984 0 1 AuxInfo=1/0/N:10,12,14,11,9,5,7,13,4,6,8,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:24BrO1NC3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s5;s6;s7;s1s9;s11s13;s3;s9;s10;s10;s10;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7564.inp" -scrdir="/scratch/" chk=000268327.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268327 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 4 4 5 5 6 7 7 9 9 10 10 10 11 11 12 12 12 13 14 13 8 6 8 15 5 6 9 7 10 11 8 12 13 16 17 18 19 14 20 21 22 23 14 24 1.9066 1.2173 1.4006 1.4338 1.0239 1.4611 1.4198 1.4139 1.3643 1.4934 1.422 1.471 1.4921 1.3836 1.0965 1.1017 1.0999 1.1018 1.3818 1.089 1.0989 1.1045 1.0988 1.4106 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 6 8 5 5 6 4 4 7 3 3 4 5 5 8 2 2 3 4 4 13 5 5 5 17 17 18 6 6 14 7 7 7 21 21 22 1 1 9 11 11 13 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 8 15 15 6 9 9 7 10 10 4 11 11 8 12 12 3 7 7 13 16 16 17 18 19 18 19 19 14 20 20 21 22 23 22 23 23 9 14 14 13 24 24 123.0479 119.5283 117.4237 119.3689 122.6127 118.0184 120.2994 119.3662 120.3344 119.371 119.8285 120.8005 121.9137 123.325 114.7613 116.0914 127.9096 115.999 120.4239 118.7954 120.7807 111.0523 113.7099 111.0514 106.9219 106.8207 106.925 119.8442 119.8902 120.2656 111.5833 111.711 111.5859 106.8808 107.9412 106.8732 119.6566 118.8406 121.5028 119.4102 120.4083 120.1815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 8 8 15 15 6 6 15 15 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 4 7 7 7 3 3 4 4 5 5 12 12 5 5 5 8 8 8 4 4 16 16 6 6 20 20 1 1 9 9 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 6 6 6 6 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 11 4 11 2 7 2 7 7 10 7 10 3 11 3 11 13 16 13 16 8 12 8 12 17 18 19 17 18 19 14 20 14 20 2 3 2 3 21 22 23 21 22 23 1 14 1 14 13 24 13 24 11 24 11 24 0.0081 -179.9914 -179.9942 0.0063 179.992 -0.0082 -0.0057 179.9941 -0.0051 179.9969 179.9941 -0.0038 -0.0013 179.9982 179.9994 -0.001 -179.9975 0.0027 0.0017 -179.998 0.005 -179.999 -179.9971 -0.0011 120.6218 -0.0208 -120.6668 -59.3762 179.9812 59.3353 179.9991 -0.0003 -0.0004 -179.9998 -179.9987 0.0014 0.0049 -179.9949 60.4114 179.9912 -60.4369 -119.5922 -0.0125 119.5594 179.9995 -0.001 -0.0008 179.9988 0.0012 -179.999 -179.9994 0.0003 179.9991 -0.0007 -0.0005 179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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 24 24 24 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= 5356 NPrTT= 27105 LenC2= 5098 LenP2D= 17749. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 4.52D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00853 0.00870 0.01193 0.01311 0.01432 0.01461 0.01489 0.01647 0.01687 0.01805 0.01992 0.02022 0.02077 0.02086 0.02125 0.02151 0.02215 0.06947 0.07217 0.07402 0.07404 0.14919 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16043 0.16238 0.18202 0.21023 0.22598 0.23551 0.23911 0.24720 0.25000 0.25000 0.25040 0.26483 0.29089 0.32856 0.33188 0.33271 0.33457 0.33488 0.33621 0.33810 0.33823 0.33923 0.34356 0.34526 0.34929 0.36790 0.38660 0.39772 0.41776 0.43214 0.43749 0.44567 0.46225 0.47216 0.49189 0.52120 0.81869 RFO step: Lambda=-5.12010488D-06. 1 2 3 0.00151875 0.00000124 0.00000000 0.00000070 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.71106 2.40486 2.62906 2.66568 1.93728 2.77001 2.71385 2.69551 2.63374 2.86926 2.68428 2.79298 2.85741 2.64614 2.06289 2.09072 2.07728 2.09073 2.65270 2.07164 2.09226 2.08122 2.09228 2.67630 2.06614 2.19257 2.08763 2.00299 2.07182 2.15976 2.05161 2.09765 2.11793 2.06760 2.07205 2.10022 2.11092 2.12229 2.14085 2.02004 2.08869 2.18451 2.00999 2.10487 2.09890 2.07941 1.93013 1.98251 1.93044 1.87849 1.85853 1.87849 2.10301 2.09147 2.08870 1.94781 1.91007 1.94776 1.89519 1.86613 1.89521 2.08154 2.07699 2.12465 2.07131 2.10525 2.10663 -0.00011 3.14140 -3.14111 0.00040 -3.14138 0.00031 -0.00035 3.14134 0.00061 -3.14058 -3.14118 0.00081 -0.00036 3.14132 3.14142 -0.00009 -3.14142 -0.00001 -0.00002 3.14139 -0.00041 -3.14154 3.14080 -0.00033 2.11477 0.00056 -2.11387 -1.02643 -3.14064 1.02811 -3.14144 -0.00005 0.00006 3.14145 -3.14153 -0.00004 -0.00037 3.14112 1.04302 3.14120 -1.04382 -2.09814 0.00004 2.09821 3.14158 0.00016 0.00017 -3.14125 0.00007 -3.14155 -3.14132 0.00024 3.14158 0.00002 -0.00018 3.14144 0.00010 0.00050 0.00086 0.00012 -0.00022 0.00009 -0.00015 -0.00003 -0.00018 -0.00006 -0.00022 -0.00044 -0.00033 0.00005 0.00000 -0.00011 -0.00003 -0.00010 0.00020 -0.00012 -0.00015 -0.00003 -0.00015 -0.00025 -0.00007 -0.00022 0.00011 0.00011 0.00010 -0.00009 0.00000 0.00020 -0.00051 0.00031 -0.00025 0.00024 0.00001 -0.00014 0.00041 -0.00027 0.00011 -0.00042 0.00031 0.00008 -0.00005 -0.00003 0.00002 0.00008 0.00002 -0.00007 0.00001 -0.00007 -0.00002 -0.00002 0.00004 0.00000 0.00012 0.00000 -0.00008 0.00004 -0.00008 0.00000 0.00014 -0.00014 0.00007 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00007 -0.00001 -0.00013 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00003 -0.00006 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00006 -0.00007 -0.00003 0.00001 0.00002 -0.00005 0.00001 0.00004 -0.00005 -0.00003 0.00009 -0.00002 0.00005 -0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00004 -0.00002 -0.00004 0.00005 0.00000 0.00005 -0.00004 -0.00002 0.00006 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00062 0.00093 0.00193 -0.00024 -0.00047 0.00018 -0.00018 -0.00010 -0.00041 -0.00010 -0.00065 -0.00150 -0.00104 0.00008 -0.00004 -0.00035 -0.00017 -0.00033 0.00047 -0.00035 -0.00046 -0.00010 -0.00047 -0.00075 -0.00023 -0.00072 0.00041 0.00030 0.00041 -0.00029 -0.00012 0.00063 -0.00175 0.00112 -0.00091 0.00089 0.00002 -0.00101 0.00180 -0.00079 0.00031 -0.00190 0.00159 0.00028 -0.00002 -0.00026 0.00006 0.00037 0.00009 -0.00043 0.00029 -0.00041 -0.00003 -0.00006 0.00009 -0.00008 0.00048 -0.00007 -0.00043 0.00050 -0.00044 -0.00017 0.00052 -0.00035 0.00021 -0.00033 0.00012 -0.00005 -0.00008 0.00000 -0.00002 0.00012 0.00006 0.00007 0.00001 0.00008 -0.00001 0.00015 0.00006 -0.00002 0.00000 -0.00008 -0.00006 -0.00001 0.00004 0.00006 0.00010 -0.00008 -0.00011 0.00001 -0.00002 0.00045 0.00070 0.00090 0.00036 0.00061 0.00081 0.00004 0.00005 0.00002 0.00002 -0.00005 0.00001 -0.00003 0.00003 0.00029 0.00002 -0.00025 0.00027 -0.00001 -0.00028 0.00001 -0.00002 -0.00004 -0.00006 0.00002 0.00001 0.00002 0.00001 -0.00005 -0.00003 -0.00002 -0.00001 0.00059 0.00100 0.00192 -0.00037 -0.00046 0.00019 -0.00015 -0.00011 -0.00043 -0.00010 -0.00068 -0.00156 -0.00106 0.00007 -0.00006 -0.00036 -0.00019 -0.00034 0.00047 -0.00035 -0.00047 -0.00010 -0.00048 -0.00080 -0.00024 -0.00073 0.00043 0.00030 0.00041 -0.00026 -0.00016 0.00063 -0.00169 0.00106 -0.00094 0.00089 0.00004 -0.00106 0.00181 -0.00075 0.00026 -0.00194 0.00168 0.00026 0.00003 -0.00029 0.00003 0.00037 0.00007 -0.00040 0.00030 -0.00039 -0.00003 -0.00004 0.00007 -0.00011 0.00046 -0.00010 -0.00038 0.00050 -0.00039 -0.00021 0.00050 -0.00030 0.00017 -0.00032 0.00015 -0.00006 -0.00008 0.00000 -0.00002 0.00012 0.00006 0.00007 0.00001 0.00009 0.00000 0.00015 0.00006 -0.00002 0.00000 -0.00008 -0.00006 -0.00001 0.00004 0.00006 0.00010 -0.00008 -0.00011 0.00001 -0.00002 0.00046 0.00070 0.00090 0.00037 0.00062 0.00081 0.00004 0.00005 0.00002 0.00002 -0.00005 0.00001 -0.00003 0.00003 0.00027 0.00002 -0.00023 0.00024 0.00000 -0.00025 0.00001 -0.00002 -0.00003 -0.00006 0.00002 0.00001 0.00002 0.00001 -0.00005 -0.00004 -0.00002 -0.00001 3.71165 2.40586 2.63098 2.66530 1.93682 2.77019 2.71370 2.69540 2.63331 2.86916 2.68360 2.79143 2.85636 2.64621 2.06283 2.09037 2.07709 2.09039 2.65317 2.07129 2.09179 2.08112 2.09180 2.67550 2.06590 2.19184 2.08805 2.00329 2.07223 2.15950 2.05145 2.09828 2.11625 2.06866 2.07112 2.10111 2.11096 2.12123 2.14265 2.01930 2.08894 2.18257 2.01167 2.10513 2.09893 2.07912 1.93016 1.98288 1.93051 1.87809 1.85883 1.87810 2.10299 2.09143 2.08877 1.94769 1.91053 1.94766 1.89480 1.86664 1.89482 2.08133 2.07750 2.12435 2.07148 2.10492 2.10678 -0.00016 3.14132 -3.14111 0.00038 -3.14126 0.00037 -0.00029 3.14135 0.00070 -3.14059 -3.14103 0.00087 -0.00038 3.14132 3.14133 -0.00015 -3.14142 0.00003 0.00004 3.14149 -0.00049 3.14154 3.14081 -0.00035 2.11524 0.00127 -2.11297 -1.02606 -3.14002 1.02892 -3.14140 0.00000 0.00008 3.14148 -3.14158 -0.00003 -0.00040 3.14115 1.04329 3.14122 -1.04405 -2.09789 0.00004 2.09796 3.14159 0.00014 0.00013 -3.14132 0.00009 -3.14155 -3.14130 0.00025 3.14153 -0.00002 -0.00021 3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000860 0.000155 0.006965 0.001519 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.595464e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 4 4 5 5 6 7 7 9 9 10 10 10 11 11 12 12 12 13 14 13 8 6 8 15 5 6 9 7 10 11 8 12 13 16 17 18 19 14 20 21 22 23 14 24 1.9638 1.2726 1.3912 1.4106 1.0252 1.4658 1.4361 1.4264 1.3937 1.5183 1.4205 1.478 1.5121 1.4003 1.0916 1.1064 1.0992 1.1064 1.4037 1.0963 1.1072 1.1013 1.1072 1.4162 1.0934 -DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0009|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 6 8 5 5 6 4 4 7 3 3 4 5 5 8 2 2 3 4 4 13 5 5 5 17 17 18 6 6 14 7 7 7 21 21 22 1 1 9 11 11 13 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 8 15 15 6 9 9 7 10 10 4 11 11 8 12 12 3 7 7 13 16 16 17 18 19 18 19 19 14 20 20 21 22 23 22 23 23 9 14 14 13 24 24 125.6249 119.6121 114.7629 118.7066 123.7449 117.5485 120.1864 121.3486 118.465 118.7198 120.3337 120.9465 121.5984 122.6616 115.74 119.673 125.1631 115.1639 120.6004 120.2581 119.1414 110.5882 113.5897 110.6062 107.6296 106.4859 107.6294 120.4938 119.8322 119.6739 111.6011 109.439 111.5984 108.5863 106.9216 108.5875 119.2635 119.003 121.7334 118.6772 120.6218 120.701 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 8 8 15 15 6 6 15 15 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 4 7 7 7 3 3 4 4 5 5 12 12 5 5 5 8 8 8 4 4 16 16 6 6 20 20 1 1 9 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 6 6 6 6 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 11 4 11 2 7 2 7 7 10 7 10 3 11 3 11 13 16 13 16 8 12 8 12 17 18 19 17 18 19 14 20 14 20 2 3 2 3 21 22 23 21 22 23 1 14 1 14 13 24 13 24 11 24 11 -0.006 179.989 -179.9723 0.0228 -179.988 0.0177 -0.0203 179.9854 0.035 -179.9423 -179.9764 0.0464 -0.0206 179.9844 179.99 -0.005 -179.99 -0.0004 -0.0013 179.9884 -0.0233 180.0031 179.9546 -0.019 121.1675 0.0323 -121.1158 -58.8101 -179.9453 58.9066 -179.9914 -0.003 0.0036 179.992 -179.9963 -0.0024 -0.021 179.9729 59.7607 179.9773 -59.8064 -120.2143 0.0023 120.2186 179.9995 0.0092 0.0097 -179.9806 0.0041 -179.9978 -179.9843 0.0138 179.9991 0.0011 -0.0106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.02779999999984 AuxInfo=1/0/N:10,12,14,11,9,5,7,13,4,6,8,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:24BrO1NC3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s5;s6;s7;s1s9;s11s13;s3;s9;s10;s10;s10;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.151196 0.000000 6.089184 2.252354 0.000000 4.186987 4.091287 2.434722 0.000000 5.373265 3.623868 2.823749 1.461076 0.000000 4.688646 3.551011 1.400553 1.419779 2.487010 0.000000 6.601371 2.417876 2.463500 2.450969 1.364260 2.846294 0.000000 6.979709 1.217326 1.433842 2.879052 2.479268 2.491531 1.470986 0.000000 2.856530 5.502711 3.711090 1.413875 2.522007 2.429152 3.753355 4.292316 0.000000 5.538830 4.895593 4.317011 2.550523 1.493434 3.846601 2.479827 3.850594 2.957527 0.000000 4.160730 4.693605 2.442299 2.470907 3.798525 1.421986 4.268273 3.779203 2.812209 5.021410 0.000000 7.887892 2.871130 3.796301 3.850275 2.514838 4.335773 1.492135 2.495776 5.036222 2.938576 5.757295 0.000000 1.906573 6.263269 4.182663 2.427868 3.781017 2.782112 4.878728 5.109263 1.383576 4.341102 2.411095 6.260170 0.000000 2.866950 5.938559 3.701388 2.836696 4.297266 2.426309 5.101522 4.917280 2.437973 5.218126 1.381781 6.578576 1.410596 0.000000 6.650418 2.447771 1.023928 3.361155 3.847504 2.103223 3.388371 2.111088 4.528667 5.340846 2.634880 4.601365 4.770228 4.008988 0.000000 2.975213 6.150099 4.596034 2.166729 2.742782 3.421931 4.098256 4.935325 1.096455 2.575778 3.908658 5.163281 2.160830 3.433902 5.486840 0.000000 6.211945 5.132229 4.829385 3.286646 2.150884 4.496355 2.803110 4.201964 3.718241 1.101746 5.700097 2.901434 5.072624 5.935526 5.832567 3.295552 0.000000 4.718604 5.785702 4.853683 2.665545 2.182017 4.080692 3.414895 4.660620 2.499088 1.099916 5.025346 4.031735 3.822229 4.923763 5.861535 1.770160 1.768928 0.000000 6.212630 5.131933 4.829331 3.286921 2.150889 4.496528 2.802840 4.201749 3.718762 1.101768 5.700395 2.900865 5.073186 5.935989 5.832479 3.296156 1.769256 1.768981 0.000000 5.014352 4.797761 2.675080 3.453515 4.665471 2.179785 4.900494 4.107967 3.901220 5.983708 1.089027 6.351287 3.404150 2.147595 2.429783 4.997673 6.627611 6.069781 6.627851 0.000000 8.086720 3.625287 4.456698 4.236908 2.862491 4.870223 2.154126 3.238641 5.291180 2.935712 6.270894 1.098858 6.562275 6.995195 5.283517 5.283166 2.486819 3.994843 3.053676 6.920054 0.000000 8.754680 2.401788 3.964987 4.609756 3.422810 4.809135 2.160029 2.535797 5.900866 4.028860 6.197337 1.104505 7.036638 7.177546 4.578786 6.144868 3.967165 5.114590 3.966685 6.630471 1.769828 0.000000 8.087025 3.624988 4.456518 4.237051 2.862679 4.870213 2.154144 3.238443 5.291432 2.936089 6.270904 1.098840 6.562497 6.995314 5.283246 5.283504 3.054786 3.995066 2.486632 6.919989 1.777313 1.769727 0.000000 2.969635 6.843543 4.591223 3.929358 5.390028 3.423070 6.170624 5.889744 3.422117 6.281581 2.152224 7.653912 2.175746 1.092780 4.725404 4.328672 6.991731 5.920976 6.992231 2.483782 8.074257 8.219521 8.074375 0.000000 1.2946742 0.2439656 0.2058125 -9.93932 -9.93687 -9.93051 -9.92793 -9.92742 -9.92507 -9.90697 -9.89164 -0.97890 -0.88055 -0.81381 -0.78119 -0.75714 -0.71131 -0.67998 -0.67299 -0.63883 -0.57536 -0.57196 -0.56340 -0.51439 -0.49022 -0.46011 -0.43548 -0.42624 -0.41828 -0.41553 -0.39157 -0.38559 -0.37208 -0.37089 -0.36013 -0.35700 -0.35275 -0.33519 -0.32552 -0.32114 -0.30972 -0.28012 -0.26116 -0.25751 -0.22477 -0.21488 -0.19701 -0.08787 -0.04990 -0.03707 -0.03310 0.03307 0.03718 0.05298 0.05433 0.05665 0.07856 0.09460 0.10963 0.10990 0.11792 0.12166 0.14558 0.14584 0.15116 0.15912 0.17576 0.18309 0.19080 0.20132 0.20979 0.21891 0.22619 0.22949 0.24658 0.25806 0.26520 0.27078 0.27515 0.28243 0.30460 0.30667 0.31287 0.32449 0.34159 0.34627 0.35270 0.36243 0.36742 0.37205 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-690.3305 -215.4038 -3.3975 3.7694 -31.0970 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.02779999999984 AuxInfo=1/0/N:10,12,14,11,9,5,7,13,4,6,8,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:24BrO1NC3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s5;s6;s7;s1s9;s11s13;s3;s9;s10;s10;s10;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.306848 0.000000 6.159276 2.320931 0.000000 4.263179 4.175901 2.432719 0.000000 5.461752 3.689422 2.809474 1.465825 0.000000 4.768041 3.623589 1.391241 1.436109 2.496657 0.000000 6.711213 2.443432 2.438704 2.479018 1.393716 2.856931 0.000000 7.071811 1.272599 1.410616 2.905173 2.507086 2.492312 1.477982 0.000000 2.916462 5.598976 3.716944 1.426400 2.550722 2.447827 3.804129 4.329891 0.000000 5.691992 4.946254 4.327563 2.601875 1.518345 3.900101 2.503001 3.884522 3.050101 0.000000 4.236872 4.756791 2.439132 2.485588 3.809219 1.420462 4.277205 3.770386 2.826655 5.086647 0.000000 8.011854 2.885544 3.800064 3.890411 2.550189 4.367084 1.512079 2.532179 5.100005 2.934076 5.786624 0.000000 1.963809 6.362552 4.195467 2.455380 3.820915 2.804233 4.933474 5.144090 1.400277 4.450212 2.425749 6.331834 0.000000 2.925623 6.032859 3.721480 2.871374 4.336136 2.451913 5.147368 4.942836 2.460210 5.320034 1.403746 6.643306 1.416239 0.000000 6.727324 2.476200 1.025165 3.364925 3.834071 2.096667 3.352607 2.062100 4.540166 5.351817 2.636519 4.589119 4.787741 4.033168 0.000000 2.989963 6.269880 4.614366 2.189870 2.804341 3.447416 4.186050 5.002399 1.091636 2.713072 3.917916 5.267270 2.154343 3.438302 5.506986 0.000000 6.381974 5.147903 4.821475 3.333258 2.170447 4.538136 2.805890 4.213952 3.816438 1.106363 5.756490 2.868625 5.188473 6.036863 5.821369 3.447852 0.000000 4.900636 5.855874 4.885899 2.731792 2.202171 4.159236 3.444153 4.706150 2.619342 1.099247 5.125403 4.028818 3.966691 5.061122 5.900315 1.938355 1.780181 0.000000 6.380757 5.149285 4.822519 3.333158 2.170676 4.538674 2.806822 4.215136 3.815561 1.106365 5.756901 2.869911 5.187779 6.036769 5.822445 3.446348 1.772794 1.780180 0.000000 5.092553 4.849084 2.680103 3.475251 4.679526 2.183761 4.904384 4.090718 3.922918 6.048443 1.096267 6.375794 3.422635 2.167024 2.436621 5.014169 6.679786 6.171431 6.680426 0.000000 8.205062 3.651817 4.464938 4.271965 2.891110 4.902802 2.178270 3.282228 5.349693 2.913209 6.302808 1.107175 6.631661 7.060117 5.279513 5.381554 2.431124 3.968613 3.011671 6.949730 0.000000 8.851891 2.364227 3.940881 4.624632 3.437055 4.807588 2.146568 2.537424 5.938861 4.017828 6.190453 1.101334 7.077349 7.207344 4.532900 6.226059 3.930640 5.105586 3.932187 6.615649 1.793344 0.000000 8.205172 3.651668 4.465169 4.272137 2.891360 4.903067 2.178243 3.282234 5.349813 2.914056 6.303114 1.107185 6.631816 7.060383 5.279637 5.381657 3.011442 3.969797 2.433216 6.950035 1.779126 1.793364 0.000000 3.028121 6.930317 4.610510 3.964688 5.429474 3.446298 6.213436 5.908562 3.448289 6.388309 2.174735 7.716267 2.186848 1.093353 4.749259 4.334128 7.099140 6.067561 7.099060 2.503415 8.138242 8.244415 8.138540 0.000000 1.2784628 0.2359789 0.1997093 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 5356 NPrTT= 27105 LenC2= 5093 LenP2D= 17684. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 4.96D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -567.546734758774 -567.494323786221 0.052410972553 -567.708922921950 -0.214599135728 -567.767029982528 -0.058107060578 -567.816212036882 -0.049182054354 -567.819993062407 -0.003781025525 -567.820682884926 -0.000689822519 -567.820755474854 -0.000072589928 -567.820761221377 -0.000005746523 -567.820761711563 -0.000000490186 -567.820761743045 -0.000000031483 -567.820761747152 -0.000000004107 -567.820761747235 -0.000000000082 -567.820761747250 -0.000000000015 -567.820761747252 -0.000000000002 -567.820761747 15 5.567291609099e+02 -2.938756393481e+03 1.002914734194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=87264337. IVT= 98293 IEndB= 98293 NGot= 939524096 MDV= 854385443 LenX= 854385443 LenY= 854359081 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.25745560e-01 3.94781823e-01 7.96602008e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.019207716 0.009059023 0.000109210 -0.073414638 -0.030133314 -0.000288443 0.012320922 0.022577128 0.000516787 -0.005104804 0.003058716 0.000155936 0.021124366 -0.000297100 -0.000162640 -0.005579635 -0.017765144 -0.000472004 -0.015676307 -0.013540476 -0.000229230 0.066954933 0.007402218 -0.000309205 -0.004266335 0.010980987 0.000354990 0.000473374 0.013145588 0.000384399 -0.014859596 -0.001232828 0.000069730 -0.012509832 0.001444691 0.000112893 -0.001310737 -0.006622237 -0.000159803 0.015296455 -0.000992638 -0.000149604 -0.003657336 0.001139135 0.000066909 0.003982252 -0.004928174 -0.000187637 -0.002350847 0.001502192 -0.001783971 -0.002329688 0.000464234 0.000018886 -0.002311274 0.001400039 0.001876783 -0.000518861 -0.004489767 -0.000113430 0.000040669 0.005024604 -0.002966968 0.003552769 -0.001913260 -0.000090593 0.000101859 0.004868013 0.003261337 0.000834576 -0.000151631 -0.000014332 0.073414638 0.014126466 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -567.830601765546 -567.830629078331 -0.000027312785 -567.830503483095 0.000125595236 -567.830676945660 -0.000173462565 -567.830683347197 -0.000006401537 -567.830683560852 -0.000000213655 -567.830683591051 -0.000000030199 -567.830683594223 -0.000000003172 -567.830683594353 -0.000000000130 -567.830683594395 -0.000000000042 -567.830683594393 0.000000000002 -567.830683594 11 5.561619113177e+02 -2.922267629214e+03 9.949611051952e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=87264337. IVT= 98293 IEndB= 98293 NGot= 939524096 MDV= 854385443 LenX= 854385443 LenY= 854359081 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.734761 -14.057759 -10.007314 -9.979545 -9.972124 -9.945815 -9.945560 -9.937564 -9.935114 -9.934319 -9.931117 -9.911030 -9.893954 -0.953352 -0.884730 -0.809972 -0.775210 -0.753373 -0.708822 -0.684746 -0.671528 -0.639273 -0.580329 -0.574409 -0.565565 -0.516605 -0.488400 -0.461624 -0.434708 -0.426936 -0.416000 -0.415880 -0.388242 -0.385652 -0.369729 -0.367766 -0.360958 -0.355853 -0.348267 -0.339384 -0.325463 -0.320557 -0.304400 -0.281677 -0.262489 -0.258002 -0.225167 -0.210468 -0.200509 -0.094321 -0.056015 -0.054602 -0.038704 0.029635 0.033013 0.050160 0.051184 0.053772 0.075589 0.091251 0.102362 0.108369 0.114718 0.119345 0.137853 0.138253 0.146317 0.159820 0.174398 0.177756 0.182451 0.199997 0.207993 0.214757 0.222524 0.227790 0.241584 0.249531 0.262427 0.273017 0.274088 0.280552 0.298592 0.302535 0.305924 0.318774 0.337461 0.338130 0.346568 0.355568 0.358678 0.362881 0.375534 0.382069 0.384848 0.392511 0.409183 0.413077 0.429725 0.430391 0.433933 0.447948 0.454414 0.460170 0.482982 0.501984 0.505931 0.509612 0.514466 0.552125 0.573830 0.589464 0.606306 0.623884 0.644221 0.669027 0.686947 0.730822 0.763845 0.791547 0.804141 0.807688 0.856802 0.870885 0.877376 0.895679 0.937667 0.952417 0.967826 0.978618 0.996962 1.027438 1.042992 1.073515 1.108090 1.124342 1.148580 1.150232 1.161332 1.187571 1.211270 1.263744 1.323025 1.366884 1.403061 1.424658 1.712855 7.643971 22.255979 22.454381 22.542629 22.545185 22.577827 22.613443 22.640854 22.655404 22.680732 22.750686 22.784035 31.483763 41.573640 29.117635 22.043658 15.956301 15.954393 15.956804 15.955423 15.952985 15.954922 15.954478 15.953365 15.954304 15.955389 15.955562 2.337201 2.132629 1.444520 1.432269 1.049767 1.597843 1.594959 1.456545 1.426239 1.643351 1.557901 1.584742 1.269736 1.468788 1.468299 1.361730 1.315937 1.000550 1.231088 1.457186 1.061092 1.477295 1.000598 1.435566 1.577436 1.110210 1.231458 1.536333 1.557860 1.245239 1.151706 0.755339 1.138739 1.235044 2.383920 1.686619 1.570090 1.585250 1.435868 1.661232 1.660395 0.427559 0.483040 0.451709 1.180921 1.076882 1.265434 1.813161 1.317895 1.055545 1.018548 1.638491 1.101169 1.338909 1.109109 1.517949 1.233885 1.340099 1.287638 0.942025 0.997900 1.332604 1.177072 1.938524 1.745385 1.391755 2.052640 1.610209 1.586721 1.678671 1.827726 1.295988 1.444940 1.348048 2.012442 1.740325 2.078011 1.459298 2.296982 2.056595 1.378867 2.013232 1.706533 1.737032 2.187802 1.654486 1.397446 1.473957 2.091850 1.126430 2.352453 2.226605 2.577288 1.597098 1.566766 2.926202 2.300065 2.618023 2.256694 3.267665 2.118581 2.023546 2.685322 2.435888 1.988953 2.423081 2.628553 2.314354 2.815239 2.939891 2.620799 2.598486 2.595044 2.933124 2.915694 3.020551 2.880343 2.526291 2.867397 2.929621 2.754848 2.781741 2.974321 2.663428 2.556340 2.634373 2.965781 2.605336 3.097352 2.727584 2.820649 3.227889 3.380650 5.223342 3.410069 57.408355 57.405137 57.404794 57.403288 57.404364 57.390202 57.403951 57.391145 57.398245 57.390422 57.387267 80.073359 105.842926 5.561619113177D+02 PT709.500S Thu Mar 1 14:51:49 2018 Mulliken charges: 1 1 2 3 4 5 6 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-0.46974 0.46421 -0.46669 -0.59056 0.00451 0.08311 0.01848 0.01176 0.00612 -0.00248 0.00621 -0.00279 0.00092 -0.00224 0.00414 0.01599 -0.00710 0.00012 0.00031 0.00033 0.00112 0.00044 -0.00063 0.00353 0.00037 -0.00080 0.00180 0.00184 -0.00040 0.00001 0.00047 0.00009 -0.01467 -0.00065 -0.01049 0.00583 -0.00147 -0.00686 -0.01034 -0.00499 0.00480 0.00728 -0.00207 0.00245 -0.02392 -0.00765 -0.03674 0.03403 0.09426 -0.00004 -0.01506 0.04901 -0.00003 -0.08426 0.00053 0.14638 0.02742 0.00001 0.01987 0.09061 -0.00738 -0.00003 -0.00002 -0.02732 -0.00002 -0.00004 0.01872 0.00002 -0.00002 -0.00019 -0.14417 0.00001 -0.00015 -0.27973 0.00006 0.01433 0.02021 -0.26791 0.48179 0.00028 -0.17058 -0.11944 -0.38851 0.20940 -0.00780 -0.23830 0.15775 0.38119 0.07644 -0.36896 -0.61372 -0.00099 1.13898 0.06366 -0.00011 -0.00768 0.21358 0.00057 0.18766 0.00413 -0.95557 -0.30854 0.63039 -0.00051 -0.00360 0.00690 -0.68585 -1.80212 1.26109 0.00245 0.79951 -1.08011 -0.00564 0.98051 0.05425 1.04176 -0.34272 0.13983 -0.00110 -0.00042 0.79268 0.00096 0.24358 -0.59419 -0.22474 0.00148 0.00302 1.53668 -0.07251 -1.05336 -0.30304 -1.47436 2.76760 0.00314 0.56277 -0.16861 -1.64090 -0.73377 -0.00115 -0.23783 -0.19991 0.48138 -0.20842 0.18366 0.54695 -1.63810 -0.29806 -0.04237 -0.54494 -0.00172 0.75556 0.04560 0.12406 1.07505 -0.90402 -0.31927 0.01285 -3.01928 0.96038 0.71415 -0.81935 1.79396 -1.69964 1.73214 1.49426 -0.17485 -0.89714 -0.09460 -0.11737 -0.07176 0.03318 -0.07140 0.01254 -0.02064 0.05874 -0.00946 -0.10848 -0.00674 -0.06446 -0.02670 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21411 0.78645 1.00327 1.29629 1.35931 0.23572 0.47751 0.55925 0.01420 0.02554 0.02120 1.13252 0.85919 0.97127 0.86363 1.09531 1.23796 1.04285 0.28385 0.38762 0.39110 1.15916 0.83106 0.82772 0.75475 0.97951 0.99663 1.14466 0.05155 0.21553 0.45972 1.17430 0.81383 0.74923 0.46601 0.91815 0.89700 0.80735 -0.09286 -0.22486 0.23041 1.17442 0.81382 0.75475 0.41872 0.91539 0.90282 0.74795 -0.09935 -0.10060 0.20751 1.17434 0.81390 0.76237 0.33274 0.85467 0.92953 0.80109 -0.02699 -0.11898 0.18573 1.17438 0.81389 0.74967 0.47161 0.92057 0.88539 0.77570 -0.14455 -0.01552 0.23209 1.17450 0.81395 0.78736 0.23526 0.82793 0.91351 0.75916 0.12013 0.21579 0.18076 1.17434 0.81394 0.75074 0.55445 0.90203 0.95121 0.77309 -0.04033 0.19555 0.22435 1.17417 0.81429 0.72071 0.74013 0.94212 0.86939 0.92764 0.22393 0.15466 0.22428 1.17432 0.81411 0.74741 0.53549 0.90525 0.93094 0.79713 0.05528 0.16074 0.25908 1.17416 0.81431 0.72035 0.74658 0.89433 0.93009 0.91618 0.18269 0.22557 0.20820 1.17449 0.81398 0.74060 0.70249 0.79031 0.90853 0.83497 -0.01002 0.06101 0.27515 1.17440 0.81408 0.75621 0.53961 0.94197 0.90678 0.76220 0.06400 0.00767 0.21893 0.48796 0.17989 0.51417 0.24568 0.50593 0.25241 0.51518 0.25145 0.50592 0.25239 0.51279 0.24756 0.50677 0.27030 0.50344 0.21262 0.50677 0.27027 0.51167 0.23421 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O N C C C C C C C C C C C H H H H H H H H H H 0.007158 -0.265293 -0.420304 0.261434 0.264578 0.291592 0.136783 -0.028341 -0.299354 -0.791298 -0.379760 -0.812461 -0.291516 -0.185848 0.332154 0.240152 0.241662 0.233378 0.241693 0.239644 0.222926 0.283943 0.222959 0.254120 0.00000 5.55115756e-01 4.03280569e-01 6.60099497e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4110 1.0250 0.0168 1.7441 -109.2364 -78.7767 -94.4059 -13.8361 -0.2937 0.5315 -15.0967 15.3630 -0.2662 -13.8361 -0.2937 0.5315 -89.5265 -50.7003 3.8260 -25.5487 15.3167 1.7101 -49.3347 -9.9016 0.3027 0.6527 -4258.6154 -1060.7339 -121.0061 -240.9634 10.2004 -115.6014 -9.8523 14.4747 -13.9639 -876.5468 -716.4379 -218.4904 -3.3098 3.7334 -30.8356 0 -567.8306836 7.708E-9 2.678E-4 -11.2240588,11.4219974,-0.1979386,-10.2867763,-0.2183753,0.3951333 C01 [X(C11H10Br1N1O1)] 0.5551158 0.4032806 0.006601 @ 0.000074626 0.000081664 0.000004323 -0.000542287 -0.000064380 0.000001678 -0.000828176 -0.000753380 -0.000015968 0.000060632 -0.000006388 0.000004466 -0.000561144 -0.000283303 -0.000010107 0.001079799 0.000247297 -0.000000894 -0.000321284 0.000210479 0.000001272 0.000800282 0.000715863 0.000011363 -0.000112611 -0.000077778 -0.000000336 0.000148529 -0.000093389 -0.000001524 -0.000266655 -0.000074699 0.000000863 0.000252401 -0.000205858 -0.000005301 0.000139174 -0.000281206 -0.000008964 0.000108975 0.000391679 0.000011680 0.000026005 0.000220144 0.000003244 -0.000008736 0.000006734 0.000004775 0.000096903 -0.000019285 0.000068232 -0.000061522 0.000059859 -0.000002724 0.000101284 -0.000013934 -0.000060607 -0.000011388 0.000123570 0.000001986 -0.000031486 -0.000150683 0.000077594 -0.000041682 0.000091685 0.000001819 -0.000034107 -0.000147905 -0.000087846 -0.000067534 0.000023216 0.000000973 242.02779999999984 AuxInfo=1/0/N:10,12,14,11,9,5,7,13,4,6,8,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:24BrO1NC3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s5;s6;s7;s1s9;s11s13;s3;s9;s10;s10;s10;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000268327 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H10BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.02779999999984 0 1 AuxInfo=1/0/N:10,12,14,11,9,5,7,13,4,6,8,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:24BrO1NC3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s5;s6;s7;s1s9;s11s13;s3;s9;s10;s10;s10;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7944.inp" -scrdir="/scratch/" chk=000268327-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000268327 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 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 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| 0.000949 0.000247 0.004235 0.001218 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.908940e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 803.3139221170 161 371 161 49 49 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.02779999999984 AuxInfo=1/0/N:10,12,14,11,9,5,7,13,4,6,8,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:24BrO1NC3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s5;s6;s7;s1s9;s11s13;s3;s9;s10;s10;s10;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.306849 0.000000 6.159276 2.320932 0.000000 4.263179 4.175901 2.432719 0.000000 5.461752 3.689423 2.809474 1.465824 0.000000 4.768041 3.623590 1.391241 1.436109 2.496657 0.000000 6.711214 2.443433 2.438704 2.479018 1.393717 2.856932 0.000000 7.071811 1.272600 1.410617 2.905173 2.507087 2.492313 1.477982 0.000000 2.916463 5.598976 3.716943 1.426399 2.550721 2.447826 3.804129 4.329891 0.000000 5.691992 4.946255 4.327563 2.601874 1.518345 3.900101 2.503001 3.884522 3.050101 0.000000 4.236872 4.756791 2.439132 2.485588 3.809218 1.420461 4.277205 3.770386 2.826654 5.086647 0.000000 8.011855 2.885545 3.800064 3.890411 2.550189 4.367085 1.512078 2.532179 5.100005 2.934076 5.786624 0.000000 1.963809 6.362553 4.195467 2.455380 3.820915 2.804233 4.933474 5.144091 1.400277 4.450212 2.425749 6.331834 0.000000 2.925622 6.032859 3.721480 2.871374 4.336136 2.451913 5.147368 4.942837 2.460209 5.320033 1.403746 6.643306 1.416240 0.000000 6.727324 2.476200 1.025165 3.364925 3.834070 2.096667 3.352607 2.062100 4.540166 5.351817 2.636519 4.589119 4.787742 4.033168 0.000000 2.989963 6.269880 4.614365 2.189869 2.804341 3.447416 4.186050 5.002398 1.091636 2.713071 3.917915 5.267270 2.154342 3.438302 5.506986 0.000000 6.381974 5.147903 4.821475 3.333258 2.170447 4.538137 2.805890 4.213952 3.816438 1.106364 5.756490 2.868625 5.188473 6.036863 5.821369 3.447852 0.000000 4.900636 5.855874 4.885899 2.731791 2.202171 4.159236 3.444153 4.706150 2.619342 1.099246 5.125402 4.028818 3.966691 5.061121 5.900314 1.938355 1.780181 0.000000 6.380758 5.149285 4.822519 3.333158 2.170676 4.538674 2.806822 4.215136 3.815561 1.106366 5.756901 2.869910 5.187779 6.036769 5.822444 3.446348 1.772794 1.780180 0.000000 5.092553 4.849084 2.680102 3.475251 4.679525 2.183761 4.904384 4.090719 3.922918 6.048442 1.096267 6.375794 3.422636 2.167024 2.436621 5.014169 6.679787 6.171431 6.680426 0.000000 8.205062 3.651817 4.464938 4.271965 2.891110 4.902802 2.178269 3.282228 5.349693 2.913209 6.302808 1.107175 6.631661 7.060117 5.279513 5.381554 2.431124 3.968613 3.011671 6.949730 0.000000 8.851891 2.364226 3.940881 4.624631 3.437055 4.807588 2.146568 2.537423 5.938860 4.017828 6.190453 1.101334 7.077349 7.207344 4.532900 6.226059 3.930641 5.105585 3.932187 6.615648 1.793344 0.000000 8.205172 3.651668 4.465169 4.272137 2.891360 4.903067 2.178242 3.282233 5.349812 2.914056 6.303113 1.107184 6.631816 7.060383 5.279636 5.381657 3.011442 3.969797 2.433215 6.950034 1.779126 1.793364 0.000000 3.028121 6.930317 4.610510 3.964688 5.429474 3.446298 6.213436 5.908562 3.448289 6.388309 2.174735 7.716268 2.186848 1.093353 4.749259 4.334128 7.099140 6.067561 7.099060 2.503415 8.138242 8.244415 8.138539 0.000000 C11H10BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.02779999999984 AuxInfo=1/0/N:10,12,14,11,9,5,7,13,4,6,8,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:24BrO1NC3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s5;s6;s7;s1s9;s11s13;s3;s9;s10;s10;s10;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2784629 0.2359789 0.1997093 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= 5356 NPrTT= 27105 LenC2= 5093 LenP2D= 17684. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 4.96D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -567.562606894839 -566.907345365549 0.655261529289 -567.433151808833 -0.525806443283 -567.700912559050 -0.267760750217 -567.801189198715 -0.100276639665 -567.826840227847 -0.025651029132 -567.829963974948 -0.003123747101 -567.830504735215 -0.000540760267 -567.830561629789 -0.000056894573 -567.830569363959 -0.000007734170 -567.830573214558 -0.000003850599 -567.830573304686 -0.000000090127 -567.830573341728 -0.000000037042 -567.830573344898 -0.000000003170 -567.830573345172 -0.000000000274 -567.830573345194 -0.000000000022 -567.830573345186 0.000000000008 -567.830573345 17 5.561622119682e+02 -2.922268039967e+03 9.949613325367e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=87264601. IVT= 98557 IEndB= 98557 NGot= 939524096 MDV= 854385179 LenX= 854385179 LenY= 854358817 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523691 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=87173389. 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.32D-15 1.33D-09 XBig12= 8.01D+02 1.81D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.32D-15 1.33D-09 XBig12= 2.61D+02 2.34D+00. 72 vectors produced by pass 2 Test12= 7.32D-15 1.33D-09 XBig12= 1.21D+00 2.24D-01. 72 vectors produced by pass 3 Test12= 7.32D-15 1.33D-09 XBig12= 1.36D-03 3.99D-03. 53 vectors produced by pass 4 Test12= 7.32D-15 1.33D-09 XBig12= 2.54D-07 4.46D-05. 13 vectors produced by pass 5 Test12= 7.32D-15 1.33D-09 XBig12= 3.05D-11 6.38D-07. 2 vectors produced by pass 6 Test12= 7.32D-15 1.33D-09 XBig12= 3.23D-15 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 356 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.928 0.049 146.283 -0.010 -0.009 62.570 532.338 -22.157 284.694 -0.039 -0.033 96.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1179S Thu Mar 1 14:56:51 2018 -18.73475 -14.05775 -10.00731 -9.97955 -9.97212 -9.94581 -9.94556 -9.93757 -9.93511 -9.93432 -9.93111 -9.91102 -9.89395 -0.95335 -0.88472 -0.80997 -0.77520 -0.75337 -0.70882 -0.68475 -0.67153 -0.63927 -0.58033 -0.57441 -0.56557 -0.51660 -0.48839 -0.46162 -0.43471 -0.42693 -0.41600 -0.41588 -0.38824 -0.38565 -0.36973 -0.36777 -0.36095 -0.35585 -0.34827 -0.33938 -0.32546 -0.32055 -0.30440 -0.28167 -0.26246 -0.25800 -0.22516 -0.21046 -0.20051 -0.09432 -0.05602 -0.05461 -0.03871 0.02964 0.03300 0.05017 0.05117 0.05378 0.07558 0.09123 0.10235 0.10839 0.11470 0.11934 0.13786 0.13824 0.14631 0.15981 0.17441 0.17776 0.18244 0.20000 0.20796 0.21474 0.22252 0.22774 0.24156 0.24952 0.26235 0.27302 0.27405 0.28054 0.29856 0.30254 0.30585 0.31878 0.33747 0.33812 0.34654 0.35555 0.35867 0.36288 0.37555 0.38214 0.38483 0.39244 0.40914 0.41307 0.42970 0.43038 0.43394 0.44797 0.45442 0.46017 0.48299 0.50194 0.50594 0.50963 0.51447 0.55217 0.57383 0.58948 0.60632 0.62393 0.64423 0.66908 0.68696 0.73081 0.76385 0.79156 0.80418 0.80771 0.85681 0.87090 0.87737 0.89568 0.93765 0.95241 0.96777 0.97858 0.99696 1.02746 1.04299 1.07346 1.10801 1.12433 1.14857 1.15022 1.16130 1.18752 1.21127 1.26371 1.32300 1.36687 1.40306 1.42465 1.71285 7.64404 22.25598 22.45438 22.54264 22.54519 22.57783 22.61344 22.64085 22.65540 22.68073 22.75069 22.78404 31.48377 41.57365 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O N C C C C C C C C C C C H H H H H H H H H H 0.007179 -0.265306 -0.420207 0.261423 0.264779 0.291572 0.136700 -0.028434 -0.299372 -0.791338 -0.379816 -0.812412 -0.291442 -0.185876 0.332145 0.240198 0.241630 0.233398 0.241658 0.239657 0.222888 0.283930 0.222923 0.254121 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br O N C C C C C C C C C C C 0.007179 -0.265306 -0.088062 0.261423 0.264779 0.291572 0.136700 -0.028434 -0.059174 -0.074651 -0.140159 -0.082671 -0.291442 0.068246 0.00000 -5.91587183e-01 3.47808261e-01 6.02386858e-04 2.54928147e+02 4.90867614e-02 1.46282871e+02 -9.90826739e-03 -9.29654455e-03 6.25695779e+01 -114.0416 -12.0653 -3.6211 -0.0008 -0.0006 -0.0003 7.9874 56.0151 102.0091 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -114.0052 56.0027 102.0009 109.0479 131.8061 151.5806 161.1964 236.3764 296.2948 309.7848 340.8789 344.5247 353.5622 432.5814 446.2392 481.5581 522.5325 531.4839 591.4253 603.9437 665.1424 688.4055 703.6629 743.6174 767.1804 818.9974 830.7731 869.4035 879.8005 946.9193 968.0874 1015.4961 1049.0792 1051.5932 1071.2900 1104.2515 1130.4068 1174.0017 1257.3821 1269.2905 1274.0585 1336.0896 1377.6007 1392.9711 1402.0429 1405.3719 1436.9859 1457.0907 1464.4053 1464.6042 1483.9261 1496.9309 1547.6589 1587.8444 1602.4786 1628.3467 2970.9339 2984.9712 3041.3703 3054.3069 3105.9801 3118.9949 3133.5680 3174.9073 3181.3639 3509.2586 1.0176 7.3548 2.0464 1.3231 7.3389 3.3935 7.3524 15.8883 3.6347 3.0496 5.1709 3.0783 6.5539 5.4756 3.3711 6.6947 3.0482 5.9042 3.5915 4.5093 6.7633 1.8458 5.9371 2.2782 2.9525 1.5966 2.8935 4.6745 1.5692 1.3496 1.8423 1.4354 1.5940 2.6811 2.2496 2.0701 2.3817 1.7815 1.4584 5.5193 1.9799 3.2330 2.2122 1.3324 6.4913 1.2258 3.2713 1.4066 1.0511 1.2540 1.0472 1.8151 7.0600 5.8717 7.7293 5.5645 1.0386 1.0409 1.0969 1.0968 1.0970 1.0948 1.0899 1.0955 1.0909 1.0766 0.0078 0.0136 0.0125 0.0093 0.0751 0.0459 0.1126 0.5230 0.1880 0.1724 0.3540 0.2153 0.4827 0.6037 0.3955 0.9147 0.4904 0.9826 0.7402 0.9691 1.7629 0.5154 1.7320 0.7422 1.0238 0.6310 1.1766 2.0817 0.7157 0.7130 1.0173 0.8722 1.0336 1.7469 1.5211 1.4872 1.7931 1.4467 1.3585 5.2391 1.8936 3.4003 2.4735 1.5232 7.5181 1.4264 3.9799 1.7596 1.3280 1.5848 1.3586 2.3964 9.9633 8.7223 11.6944 8.6929 5.4010 5.4646 5.9778 6.0284 6.2350 6.2752 6.3055 6.5062 6.5053 7.8114 0.2749 2.9137 3.2079 0.0000 0.4314 1.0163 2.4181 1.3118 1.9039 2.7447 0.1579 0.7717 9.2641 3.7222 4.0195 18.9899 15.9546 1.1912 1.3767 11.8353 2.3685 23.4950 2.4716 30.0146 12.9319 85.0701 22.5873 19.3277 9.8115 1.3168 12.6395 4.3504 0.0033 20.7991 12.3433 14.2940 22.7771 35.0213 22.6718 1.3946 4.3526 41.7131 59.3258 3.0865 26.9948 27.1222 0.9168 6.5695 3.1142 18.6790 34.0222 62.6417 6.3757 82.9296 109.3600 392.0482 32.4287 11.1837 28.0573 4.3104 3.3997 17.0790 7.6881 4.2676 1.7542 35.3423 35 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.47 0.06 -0.28 0.00 0.00 0.55 -0.47 -0.06 -0.28 0.00 0.00 0.01 0.09 -0.12 0.08 0.00 0.00 -0.17 -0.09 0.12 0.08 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.35 0.00 0.00 -0.06 0.00 0.00 -0.16 0.00 0.00 -0.12 0.00 0.00 -0.16 0.00 0.00 0.03 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 -0.25 0.00 0.00 -0.24 0.00 0.00 0.13 0.00 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 -0.03 0.00 0.00 -0.08 0.09 0.10 -0.35 0.00 0.00 -0.19 -0.09 -0.10 -0.35 0.00 0.00 -0.28 -0.08 0.02 0.12 0.00 0.00 0.23 0.08 -0.02 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