Gaussian 09 GINC-KIMIK2028 CBGUSER 000268338 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 218.00639999999987 0 1 AuxInfo=1/0/N:12,11,8,7,6,5,10,4,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:18BrO1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s5;s4;s5;s2s3;s1s6s9;s7;s8s11;s3;s6;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26144.inp" -scrdir="/scratch/" chk=000268338.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 000268338 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 11 11 12 10 9 4 9 13 5 7 6 8 10 14 11 15 12 16 10 12 17 18 1.8889 1.212 1.4031 1.4359 1.0247 1.4191 1.4205 1.4458 1.4161 1.3533 1.0953 1.3827 1.0879 1.3831 1.0913 1.4717 1.4137 1.0918 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 3 3 5 4 4 6 5 5 10 4 4 11 5 5 12 2 2 3 1 1 6 7 7 12 8 8 11 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 9 13 13 5 7 7 6 8 8 10 14 14 11 15 15 12 16 16 3 10 10 6 9 9 12 17 17 11 18 18 123.6618 119.3237 117.0145 119.0821 120.5028 120.4151 119.1858 118.7152 122.099 120.725 117.7551 121.5199 119.2279 120.1191 120.653 120.5812 119.0168 120.402 116.8948 128.5509 114.5543 121.7594 115.4497 122.7909 120.8838 119.982 119.1342 120.1768 120.4894 119.3338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 13 4 4 13 13 3 3 7 7 3 3 5 5 4 4 8 8 4 4 6 6 5 5 14 14 4 4 15 15 5 5 16 16 2 2 3 3 7 7 17 17 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 4 4 4 4 9 9 9 9 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 12 12 12 12 5 7 5 7 2 10 2 10 6 8 6 8 11 15 11 15 10 14 10 14 12 16 12 16 1 9 1 9 12 17 12 17 11 18 11 18 1 6 1 6 8 18 8 18 -0.0121 179.9849 179.9924 -0.0105 -179.9788 0.0374 0.0167 -179.9671 -0.0186 179.9822 179.9843 -0.0149 -179.9865 0.0175 0.0105 -179.9855 0.0214 -179.978 -179.9794 0.0212 0.0081 -179.9972 -179.991 0.0036 -179.9934 0.0064 0.0061 -179.9942 0.0009 -179.9984 179.9968 -0.0025 0.003 -179.9997 -179.9916 0.0058 -0.0162 179.984 179.9654 -0.0344 -0.0076 179.995 179.9916 -0.0057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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 18 18 18 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= 3486 NPrTT= 17833 LenC2= 3353 LenP2D= 12226. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 6.54D-04 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01177 0.01333 0.01447 0.01673 0.01709 0.01796 0.01907 0.01987 0.01998 0.02010 0.02082 0.02108 0.02139 0.02201 0.02251 0.15186 0.16000 0.16000 0.16009 0.16019 0.16136 0.18801 0.21986 0.22106 0.22650 0.23578 0.24091 0.24661 0.25048 0.27083 0.31907 0.34230 0.34611 0.34691 0.34981 0.35084 0.36574 0.38452 0.38806 0.40332 0.42229 0.43199 0.43658 0.44718 0.47006 0.48616 0.55001 0.81801 RFO step: Lambda=-1.41861244D-06. 1 2 0.00052180 0.00000082 0.00000081 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.66588 2.38824 2.63858 2.68133 1.93804 2.70859 2.68372 2.73640 2.69103 2.60166 2.06966 2.65627 2.07184 2.65270 2.07129 2.79735 2.68897 2.06963 2.06803 2.21493 2.08299 1.98526 2.06152 2.12190 2.09977 2.06480 2.07610 2.14229 2.11454 2.07212 2.09653 2.08635 2.09503 2.10181 2.10566 2.07533 2.10220 2.10278 2.21223 1.96817 2.11382 2.02696 2.14240 2.10781 2.08548 2.08990 2.09068 2.09991 2.09259 0.00014 -3.14145 -3.14149 0.00011 -3.14097 -0.00037 0.00066 3.14126 0.00011 -3.14158 -3.14149 0.00001 3.14156 -0.00002 -0.00003 3.14158 -0.00008 3.14144 -3.14157 -0.00006 0.00002 -3.14157 3.14151 -0.00007 3.14146 -0.00019 -0.00005 3.14149 0.00002 -3.14158 -3.14159 -0.00001 -0.00002 3.14159 3.14156 -0.00001 -0.00073 3.14091 -3.14126 0.00039 0.00000 3.14158 -3.14158 0.00000 -0.00023 0.00037 0.00032 0.00009 -0.00011 0.00005 -0.00011 0.00000 -0.00010 0.00012 0.00003 0.00005 -0.00002 0.00001 0.00001 -0.00011 -0.00003 -0.00001 -0.00002 -0.00024 0.00003 0.00021 -0.00002 -0.00001 0.00004 0.00006 -0.00002 -0.00003 0.00009 -0.00013 0.00003 -0.00002 0.00004 -0.00002 0.00001 0.00004 -0.00005 -0.00006 -0.00024 0.00031 0.00006 0.00014 -0.00020 -0.00001 -0.00004 0.00005 0.00000 -0.00006 0.00006 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00028 0.00049 -0.00001 -0.00073 0.00005 0.00016 -0.00017 0.00000 -0.00013 0.00004 -0.00005 0.00005 -0.00006 0.00003 -0.00005 -0.00042 -0.00030 -0.00002 -0.00002 0.00001 0.00005 -0.00006 -0.00013 0.00016 -0.00003 -0.00003 -0.00009 0.00012 -0.00004 0.00028 -0.00023 0.00006 0.00011 -0.00017 0.00007 0.00004 -0.00011 -0.00015 -0.00018 0.00033 -0.00014 0.00028 -0.00014 -0.00002 -0.00010 0.00012 0.00001 -0.00008 0.00007 0.00002 0.00002 0.00001 0.00001 0.00006 -0.00005 0.00007 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00006 0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00111 0.00029 0.00071 0.00046 -0.00026 0.00014 -0.00024 -0.00005 -0.00019 0.00019 0.00012 0.00011 0.00000 0.00003 0.00009 -0.00009 0.00010 -0.00002 -0.00004 -0.00096 -0.00009 0.00105 0.00004 -0.00021 0.00017 0.00025 -0.00004 -0.00021 0.00033 -0.00075 0.00042 -0.00013 0.00020 -0.00007 -0.00002 0.00025 -0.00023 -0.00024 -0.00089 0.00114 0.00027 0.00053 -0.00080 0.00000 -0.00028 0.00029 0.00002 -0.00040 0.00038 -0.00055 -0.00056 -0.00030 -0.00032 -0.00216 0.00141 -0.00239 0.00118 -0.00039 -0.00005 -0.00037 -0.00003 0.00012 0.00004 0.00011 0.00003 0.00029 0.00056 -0.00006 0.00021 -0.00006 -0.00009 0.00029 0.00026 0.00047 0.00070 0.00019 0.00042 -0.00009 -0.00005 -0.00001 0.00003 0.00008 0.00001 0.00011 0.00004 0.00260 0.00239 -0.00124 -0.00146 0.00000 0.00006 -0.00004 0.00003 -0.00139 0.00078 0.00070 -0.00027 -0.00021 0.00030 -0.00041 -0.00005 -0.00033 0.00023 0.00007 0.00016 -0.00006 0.00006 0.00004 -0.00051 -0.00020 -0.00004 -0.00006 -0.00094 -0.00004 0.00098 -0.00009 -0.00005 0.00014 0.00022 -0.00013 -0.00009 0.00029 -0.00047 0.00019 -0.00007 0.00031 -0.00024 0.00005 0.00029 -0.00034 -0.00040 -0.00107 0.00147 0.00013 0.00081 -0.00094 -0.00002 -0.00039 0.00041 0.00003 -0.00048 0.00045 -0.00052 -0.00054 -0.00029 -0.00031 -0.00211 0.00136 -0.00232 0.00114 -0.00038 -0.00005 -0.00036 -0.00003 0.00012 0.00004 0.00010 0.00002 0.00028 0.00054 -0.00006 0.00020 -0.00006 -0.00009 0.00029 0.00025 0.00045 0.00067 0.00019 0.00041 -0.00009 -0.00005 -0.00001 0.00003 0.00008 0.00001 0.00011 0.00004 0.00253 0.00232 -0.00120 -0.00141 0.00000 0.00006 -0.00004 0.00003 3.66449 2.38901 2.63928 2.68106 1.93783 2.70889 2.68331 2.73635 2.69070 2.60189 2.06973 2.65643 2.07178 2.65276 2.07132 2.79685 2.68878 2.06960 2.06797 2.21399 2.08295 1.98624 2.06143 2.12185 2.09991 2.06502 2.07597 2.14220 2.11483 2.07164 2.09672 2.08628 2.09534 2.10157 2.10571 2.07562 2.10186 2.10238 2.21116 1.96964 2.11395 2.02778 2.14146 2.10779 2.08509 2.09030 2.09072 2.09942 2.09304 -0.00039 3.14120 3.14140 -0.00021 3.14011 0.00099 -0.00167 -3.14078 -0.00027 3.14156 3.14133 -0.00002 -3.14151 0.00002 0.00007 -3.14158 0.00020 -3.14121 3.14155 0.00014 -0.00004 3.14152 -3.14138 0.00018 -3.14127 0.00049 0.00014 -3.14129 -0.00006 3.14156 3.14159 0.00002 0.00005 -3.14159 -3.14151 0.00003 0.00180 -3.13995 3.14073 -0.00102 0.00000 -3.14154 3.14157 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000370 0.000089 0.002461 0.000522 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.556824e-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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 11 11 12 10 9 4 9 13 5 7 6 8 10 14 11 15 12 16 10 12 17 18 1.9399 1.2638 1.3963 1.4189 1.0256 1.4333 1.4202 1.448 1.424 1.3767 1.0952 1.4056 1.0964 1.4037 1.0961 1.4803 1.4229 1.0952 1.0944 -DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 4 4 9 3 3 5 4 4 6 5 5 10 4 4 11 5 5 12 2 2 3 1 1 6 7 7 12 8 8 11 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 9 13 13 5 7 7 6 8 8 10 14 14 11 15 15 12 16 16 3 10 10 6 9 9 12 17 17 11 18 18 126.9063 119.3467 113.747 118.1167 121.5756 120.3077 118.3042 118.9517 122.744 121.1543 118.7236 120.1221 119.5392 120.0361 120.4247 120.6454 118.9076 120.447 120.4805 126.7514 112.7681 121.1131 116.1365 122.7504 120.7686 119.4892 119.7423 119.7874 120.3158 119.8968 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 9 9 13 13 4 4 13 13 3 3 7 7 3 3 5 5 4 4 8 8 4 4 6 6 5 5 14 14 4 4 15 15 5 5 16 16 2 2 3 3 7 7 17 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 4 4 4 4 9 9 9 9 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 12 12 12 5 7 5 7 2 10 2 10 6 8 6 8 11 15 11 15 10 14 10 14 12 16 12 16 1 9 1 9 12 17 12 17 11 18 11 18 1 6 1 6 8 18 8 0.0079 180.0082 180.0057 0.006 180.0356 -0.0211 0.0376 -180.0191 0.0061 180.0008 180.0058 0.0005 -180.0021 -0.0009 -0.0017 -180.0006 -0.0044 -180.0089 180.0011 -0.0034 0.001 180.0012 -180.0045 -0.0043 -180.0074 -0.0106 -0.0029 -180.0062 0.0014 180.0008 180.0002 -0.0003 -0.0014 -180.0004 -180.0016 -0.0006 -0.042 -180.0389 180.019 0.0221 0.0002 -180.0008 180.0007 -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 0 218.00639999999987 AuxInfo=1/0/N:12,11,8,7,6,5,10,4,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:18BrO1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s5;s4;s5;s2s3;s1s6s9;s7;s8s11;s3;s6;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.131815 0.000000 4.167104 2.259449 0.000000 4.718061 3.561519 1.403065 0.000000 4.200162 4.096610 2.432715 1.419119 0.000000 2.844343 3.620907 2.806387 2.470930 1.445848 0.000000 6.138510 4.710083 2.451497 1.420536 2.464340 3.777749 0.000000 5.345884 5.511270 3.718625 2.439323 1.416098 2.504353 2.818705 0.000000 2.850104 1.212016 1.435857 2.502721 2.889077 2.480881 3.791838 4.304945 0.000000 1.888886 2.420398 2.446224 2.830310 2.433374 1.353304 4.250834 3.732873 1.471739 0.000000 6.930062 5.946193 3.703912 2.418256 2.814187 4.259672 1.382706 2.424311 4.920775 5.068078 0.000000 6.597659 6.287091 4.205097 2.802109 2.431305 3.765078 2.432522 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-0.0935 0.0136 -582.8887 -490.6724 -159.8837 0.0339 -0.0104 51.3874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.00639999999987 AuxInfo=1/0/N:12,11,8,7,6,5,10,4,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:18BrO1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s5;s4;s5;s2s3;s1s6s9;s7;s8s11;s3;s6;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.175816 0.000000 4.197495 2.330163 0.000000 4.780560 3.642217 1.396278 0.000000 4.265718 4.188459 2.426999 1.433324 0.000000 2.901501 3.687684 2.778277 2.473753 1.448039 0.000000 6.200560 4.785130 2.458268 1.420161 2.475021 3.781686 0.000000 5.418435 5.611152 3.724316 2.461373 1.424031 2.520982 2.839404 0.000000 2.912807 1.263800 1.418900 2.518392 2.926690 2.508325 3.801117 4.350298 0.000000 1.939898 2.455041 2.414594 2.841139 2.460682 1.376739 4.261286 3.772667 1.480295 0.000000 7.015452 6.048758 3.729624 2.441522 2.836521 4.283790 1.405637 2.445378 4.959438 5.106718 0.000000 6.689571 6.400959 4.229599 2.833769 2.456874 3.798205 2.459067 1.403749 5.187463 4.917438 1.422942 0.000000 4.969118 2.477520 1.025565 2.098804 3.359311 3.803327 2.661353 4.553420 2.058410 3.330146 4.056012 4.832092 0.000000 3.014433 4.593899 3.873467 3.461619 2.195598 1.095217 4.664113 2.754862 3.499095 2.146695 4.927127 4.151594 4.898543 0.000000 6.804285 4.890893 2.710752 2.185774 3.468335 4.658006 1.096370 3.935771 4.129644 4.899803 2.176851 3.453977 2.477784 5.617042 0.000000 5.483818 6.247515 4.600370 3.451207 2.176757 2.749270 3.935457 1.096077 4.990230 4.119198 3.443795 2.175145 5.502195 2.528154 5.031826 0.000000 8.093951 6.948455 4.618993 3.433198 3.931717 5.378955 2.165850 3.435167 5.925816 6.174747 1.095202 2.184144 4.773132 6.007198 2.499980 4.346861 0.000000 7.589491 7.483030 5.323953 3.928079 3.449844 4.689396 3.445742 2.172318 6.259297 5.895577 2.185113 1.094354 5.911322 4.862378 4.351971 2.511570 2.511741 0.000000 1.7426129 0.3639812 0.3010918 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= 131 131 131 131 131 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 3486 NPrTT= 17833 LenC2= 3352 LenP2D= 12177. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 6.98D-04 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 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= 131 131 131 131 131 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -489.093858092436 -489.013532314613 0.080325777823 -489.231333280886 -0.217800966272 -489.259371049757 -0.028037768871 -489.300973503876 -0.041602454119 -489.306271247257 -0.005297743381 -489.306696944801 -0.000425697544 -489.306730056998 -0.000033112197 -489.306734307727 -0.000004250729 -489.306734500063 -0.000000192337 -489.306734525589 -0.000000025526 -489.306734530358 -0.000000004769 -489.306734530647 -0.000000000288 -489.306734530687 -0.000000000040 -489.306734530692 -0.000000000006 -489.306734531 15 4.785754117860e+02 -2.346392902528e+03 7.725128023197e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=40983650. IVT= 73249 IEndB= 73249 NGot= 939524096 MDV= 899743432 LenX= 899743432 LenY= 899725302 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.04081088e+00 2.86006822e-01 -5.20571763e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.018590578 0.009018036 -0.000000908 -0.068885829 -0.038846809 0.000028755 0.010042438 0.024961172 0.000000152 -0.002699249 -0.017377904 0.000001488 -0.003527271 0.005442764 0.000005610 0.019518890 0.009477890 0.000005712 -0.013100065 -0.003714536 -0.000007569 -0.007718757 0.008222565 -0.000010831 0.060856682 0.012818107 -0.000052603 -0.003731153 -0.011835729 0.000008946 0.015512818 0.001934909 0.000000747 0.013802250 0.000272783 0.000002607 -0.004327667 0.001172468 0.000008786 -0.001466834 -0.000085805 0.000001162 -0.000317170 -0.005602733 0.000003705 -0.000533856 0.003278015 0.000002573 0.001946956 -0.001627461 0.000001190 0.003218395 0.002492268 0.000000478 0.068885829 0.015566195 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -489.314749769544 -489.314748813602 0.000000955942 -489.314739386448 0.000009427154 -489.314780371372 -0.000040984924 -489.314782124178 -0.000001752806 -489.314782217197 -0.000000093019 -489.314782236104 -0.000000018907 -489.314782237383 -0.000000001279 -489.314782237417 -0.000000000034 -489.314782237424 -0.000000000007 -489.314782237 10 4.780956545202e+02 -2.334563699500e+03 7.668514323782e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=40983650. IVT= 73249 IEndB= 73249 NGot= 939524096 MDV= 899743432 LenX= 899743432 LenY= 899725302 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= 8911 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 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 -18.745571 -14.066284 -10.023341 -9.983782 -9.976892 -9.947541 -9.946896 -9.934393 -9.933918 -9.933151 -9.926770 -0.965128 -0.892096 -0.800525 -0.786834 -0.737905 -0.701296 -0.685274 -0.612682 -0.591658 -0.582871 -0.516214 -0.499258 -0.470231 -0.453139 -0.427404 -0.413506 -0.410291 -0.402604 -0.373209 -0.359619 -0.353371 -0.340608 -0.329712 -0.319648 -0.289031 -0.268943 -0.256590 -0.229025 -0.220353 -0.209321 -0.102382 -0.057826 -0.050200 -0.044230 0.026108 0.045416 0.055487 0.056205 0.059896 0.078402 0.101487 0.111679 0.115558 0.117766 0.147162 0.152474 0.168190 0.182180 0.203460 0.207964 0.226145 0.228991 0.245558 0.264095 0.285123 0.290532 0.294602 0.297120 0.304484 0.331465 0.338376 0.346171 0.354375 0.354607 0.355885 0.373304 0.380847 0.391662 0.396422 0.403123 0.409471 0.421171 0.434264 0.451728 0.462001 0.462562 0.481767 0.496826 0.506171 0.528199 0.546708 0.586530 0.597908 0.614185 0.615996 0.648974 0.668317 0.711332 0.749032 0.777130 0.794210 0.834561 0.848557 0.865086 0.908356 0.918134 0.932944 0.964337 0.992737 1.007244 1.025533 1.087218 1.111460 1.124650 1.180835 1.258710 1.319601 1.393266 1.447119 1.716450 7.632009 22.234720 22.423239 22.510194 22.543418 22.553362 22.626022 22.653442 22.717693 22.751625 31.472760 41.568474 29.117214 22.044062 15.957024 15.954739 15.956116 15.953703 15.953447 15.955706 15.955172 15.954812 15.955818 2.377987 2.108690 1.555650 1.214039 1.188502 1.744988 1.531840 1.532317 1.691182 1.488377 1.293260 1.510774 1.500982 1.316284 1.300829 1.153537 1.235108 1.439444 1.552756 1.951625 1.162829 1.528260 1.401613 1.114307 1.415585 0.962647 0.785591 1.224554 2.377095 1.629359 1.581852 1.594205 1.454075 1.598034 1.906768 0.752433 0.251206 0.678410 0.660026 1.299390 1.876886 1.220406 1.150074 1.259661 1.866905 1.530079 1.784469 1.256046 1.207002 1.181138 1.207283 1.481202 1.253361 1.634032 1.275541 1.907559 1.397253 1.567024 1.942099 1.390679 1.881342 1.883195 1.416524 2.137441 1.526294 1.872946 1.866725 1.462633 1.824485 1.459856 2.159124 2.020755 1.576700 2.139756 1.723462 1.053205 2.308318 1.505984 2.631709 2.271498 2.495458 1.909305 2.603718 2.039210 2.643930 2.588284 2.655032 2.527435 2.242563 2.637047 2.543593 2.668905 2.554899 2.641944 2.770781 2.837253 2.938023 2.854131 2.889398 2.966141 2.933813 2.729607 2.741121 2.859437 2.596687 2.711314 2.767131 3.647708 3.098613 5.225391 3.412898 57.405657 57.406634 57.406919 57.393721 57.401094 57.401053 57.397579 57.390904 57.380296 80.072519 105.842302 4.780956545202D+02 PT424.500S Thu Mar 1 14:42:22 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O N C C C C C C C C C H H H H H H 0.070089 -0.198673 -0.459026 0.273407 0.354618 -0.164118 -0.379093 -0.385875 0.161266 -0.348304 -0.204817 -0.264084 0.333628 0.257526 0.239192 0.239759 0.236150 0.238356 0.00000 -9.94754 -9.94690 -9.93439 -9.93392 -9.93315 -9.92677 -0.96513 -0.89210 -0.80052 -0.78683 -0.73791 -0.70130 -0.68527 -0.61268 -0.59166 -0.58287 -0.51621 -0.49926 -0.47023 -0.45314 -0.42740 -0.41351 -0.41029 -0.40260 -0.37321 -0.35962 -0.35337 -0.34061 -0.32971 -0.31965 -0.28903 -0.26894 -0.25659 -0.22903 -0.22035 -0.20932 -0.10238 -0.05783 -0.05020 -0.04423 0.02611 0.04542 0.05549 0.05621 0.05990 0.07840 0.10149 0.11168 0.11556 0.11777 0.14716 0.15247 0.16819 0.18218 0.20346 0.20796 0.22614 0.22899 0.24556 0.26410 0.28512 0.29053 0.29460 0.29712 0.30448 0.33146 0.33838 0.34617 0.35438 0.35461 0.35589 0.37330 0.38085 0.39166 0.39642 0.40312 0.40947 0.42117 0.43426 0.45173 0.46200 0.46256 0.48177 0.49683 0.50617 0.52820 0.54671 0.58653 0.59791 0.61418 0.61600 0.64897 0.66832 0.71133 0.74903 0.77713 0.79421 0.83456 0.84856 0.86509 0.90836 0.91813 0.93294 0.96434 0.99274 1.00724 1.02553 1.08722 1.11146 1.12465 1.18084 1.25871 1.31960 1.39327 1.44712 1.71645 7.63201 22.23472 22.42324 22.51019 22.54342 22.55336 22.62602 22.65344 22.71769 22.75162 31.47276 41.56847 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 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0.23845 -0.28308 0.97799 -0.24268 0.00019 -0.60842 -0.00057 0.47144 -0.00265 0.88061 -0.82108 -0.00073 -1.53560 0.39152 0.00311 -0.37479 -1.56381 -0.59460 1.55754 -0.00258 0.93059 -0.00031 -0.45532 0.14760 -0.00032 0.36252 0.04942 0.00006 0.46908 -0.00068 -0.08066 0.27800 1.39025 1.63670 2.53002 0.00179 -0.41645 -1.20902 -0.17590 -0.02706 1.52421 -0.00642 -0.32925 0.63315 0.67553 -0.44459 -0.07129 -0.63085 -0.73171 0.48981 0.68943 -0.84277 0.73124 -0.66954 -1.49361 1.48600 -2.73820 1.82333 0.29231 0.53474 2.67130 0.13655 -0.24279 -0.04592 0.02988 -0.08286 0.10668 -0.04929 -0.04321 -0.04631 -0.00888 0.05341 -0.04802 0.00337 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21477 0.78882 1.00915 1.29155 1.35301 0.23000 0.45017 0.54193 0.01077 0.02765 0.02009 1.13253 0.85914 0.97476 0.86640 1.12822 1.20870 1.03525 0.29250 0.35378 0.38066 1.15917 0.83106 0.82788 0.75567 0.97333 0.99609 1.14457 0.06265 0.22056 0.46221 1.17436 0.81391 0.76423 0.33420 0.86539 0.91678 0.79779 -0.04870 -0.08516 0.18610 1.17429 0.81396 0.75402 0.41260 0.91968 0.89989 0.81086 -0.10371 -0.25447 0.22117 1.17439 0.81395 0.75762 0.51903 0.90862 0.95651 0.74710 -0.08381 0.17415 0.21077 1.17433 0.81413 0.74782 0.53229 0.90256 0.93467 0.79522 0.05006 0.15926 0.25820 1.17439 0.81405 0.75401 0.55591 0.91488 0.94227 0.75312 0.05239 0.17492 0.24345 1.17449 0.81405 0.78850 0.20421 0.83025 0.90200 0.77068 0.09145 0.13290 0.15901 1.17449 0.81398 0.74148 0.72291 0.82672 0.87930 0.83106 -0.04648 0.08298 0.28773 1.17443 0.81415 0.75810 0.53740 0.93670 0.91835 0.74131 0.09188 -0.00346 0.23647 1.17439 0.81417 0.75221 0.53676 0.93480 0.91208 0.76617 0.11327 0.01000 0.24607 0.48682 0.17570 0.51029 0.23058 0.51316 0.25093 0.51453 0.24657 0.51473 0.24995 0.51482 0.24844 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O N C C C C C C C C C H H H H H H 0.062090 -0.231951 -0.433197 0.281101 0.351740 -0.178335 -0.368540 -0.379383 0.132447 -0.314172 -0.205333 -0.259937 0.337474 0.259123 0.235911 0.238903 0.235315 0.236744 0.00000 2.25405411e+00 3.21059894e-01 -8.03566945e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7292 0.8161 -0.0002 5.7871 -85.8924 -68.9919 -82.1553 -7.0582 0.0010 0.0023 -6.8792 10.0213 -3.1421 -7.0582 0.0010 0.0023 168.8275 -41.5114 -0.0008 52.7986 13.2456 0.0063 23.9615 -15.8499 0.0018 0.0004 -2679.2192 -731.1055 -94.5199 31.5864 -0.0218 117.8385 -0.0289 -0.0251 -0.0474 -597.5349 -505.7061 -162.3051 -0.0049 -0.0093 51.2963 0 -489.3147822 9.2E-9 2.127E-4 -5.1145306,7.4506242,-2.3360936,-5.2475743,0.0007758,0.0017383 C01 [X(C9H6Br1N1O1)] 2.2540541 0.3210599 -0.0000804 @ 0.000219120 -0.000082703 -0.000000924 -0.000340088 -0.000163334 -0.000051961 -0.000350037 -0.000671134 -0.000030757 0.000401293 0.000178931 -0.000009304 0.000055576 0.000131043 0.000001422 0.000065929 -0.000111308 0.000000017 -0.000179775 -0.000042982 -0.000001632 -0.000133622 -0.000050559 -0.000000585 0.000690762 0.000583965 0.000128404 -0.000699121 0.000010314 -0.000041091 0.000061659 0.000101185 0.000002058 0.000049748 -0.000074485 0.000000244 0.000090504 0.000112787 0.000002031 0.000074942 0.000031136 0.000002857 0.000028294 0.000022321 -0.000000393 0.000040251 0.000016406 -0.000000195 -0.000029051 -0.000032915 0.000000096 -0.000046383 0.000041332 -0.000000288 218.00639999999987 AuxInfo=1/0/N:12,11,8,7,6,5,10,4,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:18BrO1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s5;s4;s5;s2s3;s1s6s9;s7;s8s11;s3;s6;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000268338 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C9H6BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.00639999999987 0 1 AuxInfo=1/0/N:12,11,8,7,6,5,10,4,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:18BrO1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s5;s4;s5;s2s3;s1s6s9;s7;s8s11;s3;s6;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26490.inp" -scrdir="/scratch/" chk=000268338-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 000268338 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000705 0.000220 0.003040 0.000776 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.144477e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 600.3018307500 133 307 133 41 41 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.00639999999987 AuxInfo=1/0/N:12,11,8,7,6,5,10,4,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:18BrO1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s5;s4;s5;s2s3;s1s6s9;s7;s8s11;s3;s6;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.175816 0.000000 4.197495 2.330163 0.000000 4.780560 3.642217 1.396279 0.000000 4.265717 4.188458 2.426999 1.433324 0.000000 2.901501 3.687684 2.778277 2.473753 1.448039 0.000000 6.200560 4.785130 2.458267 1.420160 2.475021 3.781685 0.000000 5.418435 5.611152 3.724317 2.461374 1.424032 2.520983 2.839404 0.000000 2.912807 1.263800 1.418900 2.518393 2.926690 2.508326 3.801117 4.350299 0.000000 1.939898 2.455041 2.414594 2.841139 2.460681 1.376739 4.261285 3.772668 1.480296 0.000000 7.015451 6.048758 3.729624 2.441522 2.836521 4.283789 1.405637 2.445378 4.959437 5.106717 0.000000 6.689571 6.400959 4.229599 2.833769 2.456875 3.798205 2.459067 1.403749 5.187463 4.917438 1.422942 0.000000 4.969118 2.477520 1.025565 2.098805 3.359311 3.803327 2.661353 4.553421 2.058410 3.330147 4.056013 4.832093 0.000000 3.014432 4.593898 3.873467 3.461619 2.195599 1.095217 4.664112 2.754862 3.499095 2.146694 4.927127 4.151595 4.898543 0.000000 6.804284 4.890893 2.710752 2.185773 3.468334 4.658006 1.096370 3.935771 4.129643 4.899803 2.176851 3.453977 2.477784 5.617042 0.000000 5.483818 6.247516 4.600371 3.451208 2.176757 2.749270 3.935457 1.096077 4.990230 4.119198 3.443795 2.175146 5.502195 2.528155 5.031826 0.000000 8.093950 6.948455 4.618993 3.433198 3.931716 5.378955 2.165850 3.435167 5.925816 6.174747 1.095203 2.184143 4.773132 6.007198 2.499980 4.346862 0.000000 7.589491 7.483030 5.323953 3.928079 3.449844 4.689397 3.445742 2.172318 6.259297 5.895577 2.185112 1.094354 5.911322 4.862379 4.351971 2.511570 2.511741 0.000000 C9H6BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.00639999999987 AuxInfo=1/0/N:12,11,8,7,6,5,10,4,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:18BrO1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s5;s4;s5;s2s3;s1s6s9;s7;s8s11;s3;s6;s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 1.7426129 0.3639812 0.3010919 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= 3486 NPrTT= 17833 LenC2= 3352 LenP2D= 12177. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 6.98D-04 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 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= 131 131 131 131 131 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -489.107669731819 -488.969426492208 0.138243239611 -489.237370971789 -0.267944479581 -489.271740232403 -0.034369260614 -489.306408491607 -0.034668259204 -489.314220923921 -0.007812432314 -489.314755927376 -0.000535003455 -489.314790186270 -0.000034258894 -489.314797554891 -0.000007368621 -489.314797928222 -0.000000373331 -489.314797952531 -0.000000024309 -489.314797961932 -0.000000009402 -489.314797962496 -0.000000000563 -489.314797962586 -0.000000000090 -489.314797962586 0.000000000000 -489.314797963 15 4.780954409347e+02 -2.334563423772e+03 7.668513541245e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=40983866. IVT= 73465 IEndB= 73465 NGot= 939524096 MDV= 899743216 LenX= 899743216 LenY= 899725086 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523779 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=40916021. 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.62D-15 1.75D-09 XBig12= 7.49D+02 2.09D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.62D-15 1.75D-09 XBig12= 1.79D+02 2.55D+00. 54 vectors produced by pass 2 Test12= 6.62D-15 1.75D-09 XBig12= 1.33D+00 2.76D-01. 54 vectors produced by pass 3 Test12= 6.62D-15 1.75D-09 XBig12= 1.42D-03 4.01D-03. 46 vectors produced by pass 4 Test12= 6.62D-15 1.75D-09 XBig12= 4.13D-07 7.14D-05. 10 vectors produced by pass 5 Test12= 6.62D-15 1.75D-09 XBig12= 4.41D-11 7.92D-07. 2 vectors produced by pass 6 Test12= 6.62D-15 1.75D-09 XBig12= 5.45D-15 8.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 274 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.124 -13.686 121.840 -0.002 0.009 44.408 473.437 -65.935 269.862 -0.002 0.017 63.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT623.400S Thu Mar 1 14:45:04 2018 -18.74558 -14.06629 -10.02334 -9.98379 -9.97690 -9.94754 -9.94690 -9.93440 -9.93392 -9.93316 -9.92678 -0.96513 -0.89210 -0.80053 -0.78683 -0.73790 -0.70130 -0.68527 -0.61268 -0.59166 -0.58287 -0.51622 -0.49926 -0.47023 -0.45314 -0.42740 -0.41351 -0.41029 -0.40261 -0.37321 -0.35962 -0.35338 -0.34061 -0.32971 -0.31964 -0.28904 -0.26894 -0.25657 -0.22902 -0.22035 -0.20932 -0.10238 -0.05783 -0.05020 -0.04424 0.02611 0.04541 0.05553 0.05620 0.05988 0.07834 0.10149 0.11167 0.11556 0.11776 0.14716 0.15247 0.16820 0.18216 0.20348 0.20789 0.22616 0.22898 0.24535 0.26403 0.28497 0.29049 0.29465 0.29716 0.30445 0.33146 0.33836 0.34612 0.35441 0.35460 0.35583 0.37316 0.38086 0.39166 0.39638 0.40309 0.40944 0.42114 0.43428 0.45171 0.46187 0.46259 0.48170 0.49689 0.50617 0.52822 0.54672 0.58654 0.59793 0.61418 0.61603 0.64903 0.66833 0.71138 0.74906 0.77712 0.79422 0.83453 0.84857 0.86509 0.90829 0.91812 0.93277 0.96437 0.99276 1.00727 1.02555 1.08705 1.11141 1.12465 1.18083 1.25865 1.31959 1.39327 1.44715 1.71647 7.63213 22.23471 22.42323 22.51019 22.54341 22.55335 22.62601 22.65343 22.71769 22.75162 31.47276 41.56846 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O N C C C C C C C C C H H H H H H 0.062172 -0.231953 -0.433159 0.281028 0.351940 -0.178511 -0.368566 -0.379428 0.132397 -0.314107 -0.205378 -0.259958 0.337459 0.259166 0.235906 0.238915 0.235328 0.236750 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O N C C C C C C C C C 0.062172 -0.231953 -0.095701 0.281028 0.351940 0.080655 -0.132660 -0.140513 0.132397 -0.314107 0.029950 -0.023208 0.00000 2.14297083e+00 -7.68288072e-01 8.12902304e-05 2.21124478e+02 -1.36864283e+01 1.21839571e+02 -1.69482102e-03 9.32142760e-03 4.44076996e+01 -2.0712 -0.0005 -0.0005 0.0003 10.5504 11.2341 79.5752 110.7073 158.8802 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 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 79.5307 110.7050 158.8786 235.1218 240.1688 295.5439 309.8534 384.3146 433.3325 461.5570 549.6975 554.6473 573.9812 610.2769 681.2781 714.9055 743.1659 758.7748 770.8719 789.7091 861.0490 905.0379 911.8238 952.4794 967.6640 985.5264 1030.1402 1131.3529 1171.5488 1188.3338 1241.0921 1253.6105 1283.6134 1341.7175 1391.3614 1418.9238 1454.7195 1489.3912 1553.7946 1598.7609 1619.5840 1637.6288 3129.5218 3136.1371 3149.0494 3151.9934 3172.0652 3507.5741 6.0303 6.8695 9.7156 4.4540 18.1420 5.8705 6.3126 3.4632 8.2254 2.8441 6.3475 3.4924 7.6208 7.0417 1.7295 7.1260 2.7029 1.7303 2.0351 5.0235 1.4227 5.5596 1.4340 1.4111 4.6167 1.3329 2.1801 1.5548 1.3725 1.8314 2.2396 1.5313 2.5124 1.9492 2.6278 3.7177 3.2007 2.8645 6.9682 5.7855 7.2025 6.0692 1.0874 1.0891 1.0927 1.0943 1.1003 1.0766 0.0225 0.0496 0.1445 0.1451 0.6166 0.3021 0.3571 0.3014 0.9100 0.3570 1.1301 0.6330 1.4793 1.5452 0.4729 2.1458 0.8795 0.5869 0.7125 1.8458 0.6215 2.6831 0.7025 0.7543 2.5470 0.7627 1.3631 1.1725 1.1099 1.5237 2.0325 1.4178 2.4390 2.0674 2.9972 4.4101 3.9908 3.7438 9.9120 8.7127 11.1311 9.5898 6.2745 6.3110 6.3840 6.4055 6.5232 7.8037 1.4897 1.0942 0.5168 0.9825 0.3840 0.5760 2.4697 7.1602 6.0070 18.6330 8.0794 0.1890 24.4508 5.8000 9.4362 5.2737 11.3259 25.1766 140.1520 18.5468 10.9698 0.7837 14.7583 10.7639 77.5243 0.0031 4.9218 12.4432 2.5630 21.4984 17.2775 13.2005 4.2738 0.6607 3.3041 16.6382 12.4139 9.2974 27.4531 47.3780 29.2627 400.9825 5.0183 0.7536 2.8473 20.1768 22.4332 36.4762 35 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 -0.24 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.18 0.00 0.00 -0.23 0.00 0.00 0.26 0.00 0.00 -0.22 0.00 0.00 -0.14 0.00 0.00 -0.13 0.00 0.00 0.25 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 -0.29 0.00 0.00 0.45 0.00 0.00 -0.39 0.00 0.00 0.44 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.36 0.00 0.00 -0.27 0.00 0.00 -0.22 0.00 0.00 -0.17 0.00 0.00 -0.23 0.00 0.00 -0.11 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 -0.13 0.00 0.00 0.17 0.00 0.00 0.28 0.00 0.00 -0.24 0.00 0.00 -0.26 0.00 0.00 -0.17 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