Gaussian 09 GINC-KIMIK2023 CBGUSER 000081149 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.98239999999993 0 1 AuxInfo=1/0/N:10,9,12,11,8,7,2,1,6,5,3,4/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:16ClClO1O1NNC3C3C3C3C3C3HHHH/rB:;;;s3s4;;s5;s6s7;s7;s8;s1s9;s2s10s11;s9;s10;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22341.inp" -scrdir="/scratch/" chk=000081149.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 16 16 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 5 5 7 8 15 16 8 9 10 11 13 12 14 12 1.7288 1.7289 1.2531 1.2532 1.4232 1.4134 1.0121 1.0085 1.3949 1.395 1.3948 1.395 1.0881 1.3948 1.0882 1.395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 8 8 15 5 5 8 6 6 7 7 7 11 8 8 12 1 1 9 2 2 10 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 7 15 16 16 8 9 9 7 10 10 11 13 13 12 14 14 9 12 12 10 11 11 122.2953 118.856 118.8487 119.1758 122.0866 118.7375 121.135 118.8643 120.0007 121.0712 118.9194 120.0094 119.992 121.2964 118.7116 119.9957 119.8171 120.1873 117.8483 122.1545 119.9972 117.8398 122.1551 120.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 15 15 16 16 5 5 9 9 5 5 8 8 6 6 7 7 7 7 13 13 8 8 14 14 1 1 9 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 8 9 8 9 7 10 7 10 6 10 6 10 11 13 11 13 12 14 12 14 1 12 1 12 2 11 2 11 2 10 2 10 179.9994 -0.0008 -0.0259 179.9739 179.9796 -0.0439 0.0851 -179.9384 -0.0192 -179.9954 179.981 0.0047 179.9954 0.0016 -0.0047 -179.9986 -179.9767 0.0246 0.0 -179.9987 179.9963 0.0 -0.0098 179.994 179.9961 -0.0047 -0.0053 179.9939 0.0078 -179.9913 -179.9961 0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 82 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19568 LenC2= 3512 LenP2D= 12004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.01D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01389 0.01514 0.01530 0.01922 0.01950 0.02155 0.02155 0.02155 0.02156 0.02157 0.02157 0.02165 0.09897 0.12999 0.15705 0.16005 0.16052 0.21582 0.22581 0.23936 0.24493 0.25000 0.25012 0.25161 0.25275 0.30404 0.31547 0.34778 0.35031 0.35749 0.39199 0.42572 0.43217 0.44604 0.45576 0.45676 0.46252 0.46408 0.49023 0.61045 0.70797 0.78405 RFO step: Lambda=-1.45808331D-06. 1 2 3 0.00108570 0.00000108 0.00000000 0.00000117 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3.41361 3.40983 2.44006 2.47827 2.75574 2.59250 1.92257 1.94080 2.72477 2.68050 2.70669 2.63486 2.06496 2.63801 2.06768 2.69014 2.13240 2.07872 2.07207 2.10398 2.05081 2.12840 2.12850 2.03783 2.11686 2.15227 2.09568 2.03524 2.10441 2.06199 2.11678 2.11916 2.08188 2.08215 2.08574 2.11927 2.07817 2.06413 2.10652 2.11253 3.14121 -0.00050 -0.00031 3.14116 -3.14159 -0.00013 -0.00083 3.14064 -0.00038 3.14134 3.14134 -0.00012 -3.14140 0.00011 0.00007 3.14158 -3.14137 0.00013 0.00010 -3.14159 3.14156 0.00002 0.00005 -3.14150 3.14155 -0.00002 0.00005 -3.14152 0.00003 -3.14159 3.14157 -0.00004 -0.00022 -0.00013 -0.00016 0.00067 -0.00028 0.00001 0.00004 -0.00012 0.00002 0.00016 -0.00003 0.00005 0.00005 0.00013 0.00000 0.00012 0.00018 0.00001 -0.00020 -0.00003 0.00000 0.00003 0.00006 0.00010 -0.00015 -0.00011 -0.00003 0.00014 0.00010 0.00002 -0.00012 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00003 0.00002 -0.00004 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00003 0.00004 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00018 0.00009 0.00003 0.00022 0.00008 0.00004 -0.00009 0.00011 0.00023 0.00002 0.00021 0.00000 0.00023 0.00000 0.00009 0.00029 -0.00002 -0.00027 -0.00021 0.00034 -0.00013 0.00018 0.00019 -0.00037 0.00004 -0.00028 0.00024 0.00024 0.00013 -0.00037 0.00006 -0.00001 -0.00004 -0.00004 0.00006 -0.00002 0.00005 0.00009 -0.00014 -0.00061 -0.00062 0.00048 0.00047 -0.00001 -0.00003 -0.00013 -0.00014 -0.00006 -0.00004 -0.00005 -0.00004 0.00004 0.00001 0.00003 0.00000 0.00004 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00076 -0.00025 -0.00051 0.00119 -0.00134 0.00003 0.00005 -0.00005 -0.00004 0.00036 -0.00007 -0.00006 0.00013 0.00010 -0.00002 0.00016 0.00031 0.00020 -0.00051 -0.00011 -0.00055 0.00066 0.00043 0.00009 -0.00052 -0.00046 -0.00002 0.00048 0.00029 0.00002 -0.00031 -0.00019 0.00003 0.00015 -0.00004 0.00012 -0.00008 -0.00001 -0.00002 0.00002 0.00145 0.00185 0.00074 0.00113 0.00002 0.00047 0.00268 0.00313 0.00124 0.00081 0.00083 0.00040 -0.00061 -0.00036 -0.00022 0.00003 -0.00074 -0.00043 -0.00033 -0.00002 0.00010 -0.00005 -0.00016 -0.00031 0.00014 0.00007 -0.00017 -0.00024 -0.00010 -0.00003 0.00005 0.00013 -0.00097 -0.00044 -0.00042 0.00122 -0.00112 0.00010 0.00009 -0.00014 0.00007 0.00060 -0.00005 0.00014 0.00013 0.00033 -0.00002 0.00025 0.00060 0.00018 -0.00078 -0.00032 -0.00020 0.00053 0.00061 0.00029 -0.00090 -0.00042 -0.00030 0.00072 0.00053 0.00014 -0.00067 -0.00013 0.00002 0.00011 -0.00007 0.00018 -0.00010 0.00004 0.00008 -0.00012 0.00084 0.00123 0.00122 0.00160 0.00001 0.00044 0.00255 0.00298 0.00118 0.00077 0.00078 0.00037 -0.00058 -0.00035 -0.00019 0.00004 -0.00070 -0.00041 -0.00030 -0.00001 0.00009 -0.00006 -0.00015 -0.00029 0.00013 0.00007 -0.00016 -0.00023 -0.00009 -0.00002 0.00005 0.00012 3.41264 3.40939 2.43964 2.47949 2.75462 2.59260 1.92266 1.94066 2.72484 2.68110 2.70663 2.63500 2.06509 2.63833 2.06765 2.69039 2.13300 2.07890 2.07129 2.10365 2.05061 2.12893 2.12911 2.03811 2.11596 2.15185 2.09538 2.03596 2.10494 2.06214 2.11611 2.11903 2.08190 2.08226 2.08567 2.11944 2.07807 2.06417 2.10660 2.11241 -3.14113 0.00072 0.00091 -3.14042 -3.14158 0.00031 0.00173 -3.13957 0.00081 -3.14107 -3.14106 0.00024 3.14121 -0.00024 -0.00013 -3.14157 3.14111 -0.00028 -0.00020 3.14159 -3.14154 -0.00004 -0.00010 3.14139 -3.14150 0.00005 -0.00011 3.14144 -0.00006 3.14158 -3.14156 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000673 0.000110 0.006083 0.001086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.426474e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 5 5 7 8 15 16 8 9 10 11 13 12 14 12 1.8064 1.8044 1.2912 1.3114 1.4583 1.3719 1.0174 1.027 1.4419 1.4185 1.4323 1.3943 1.0927 1.396 1.0942 1.4236 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 3 3 4 8 8 15 5 5 8 6 6 7 7 7 11 8 8 12 1 1 9 2 2 10 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 7 15 16 16 8 9 9 7 10 10 11 13 13 12 14 14 9 12 12 10 11 11 122.1776 119.1017 118.7207 120.5489 117.5028 121.9483 121.954 116.7589 121.2871 123.3162 120.0734 116.6104 120.5738 118.1436 121.2826 121.4189 119.2827 119.2984 119.5044 121.4252 119.0705 118.2659 120.6948 121.0393 -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 = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 3 3 4 4 15 15 16 16 5 5 9 9 5 5 8 8 6 6 7 7 7 7 13 13 8 8 14 14 1 1 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 8 9 8 9 7 10 7 10 6 10 6 10 11 13 11 13 12 14 12 14 1 12 1 12 2 11 2 11 2 10 2 -180.0218 -0.0288 -0.0179 -180.0249 -179.9997 -0.0073 -0.0473 -180.0548 -0.0216 -180.0143 -180.0142 -0.007 180.0108 0.0064 0.0038 -180.0005 180.0127 0.0072 0.0056 180.0002 -180.0017 0.0009 0.0028 180.0054 -180.0024 -0.0011 0.0031 180.0043 0.0017 180.0004 -180.001 -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 0 202.98239999999993 AuxInfo=1/0/N:10,9,12,11,8,7,2,1,6,5,3,4/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:16ClClO1O1NNC3C3C3C3C3C3HHHH/rB:;;;s3s4;;s5;s6s7;s7;s8;s1s9;s2s10s11;s9;s10;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 3.235205 0.000000 5.160077 6.633242 0.000000 6.236149 6.641046 2.195221 0.000000 5.101415 5.941040 1.253143 1.253199 0.000000 5.931257 5.093572 4.112600 2.486299 2.860241 0.000000 3.987405 4.517831 2.305950 2.305911 1.423223 2.445101 0.000000 4.517821 3.987079 3.578980 2.750796 2.454407 1.413447 1.394858 0.000000 2.681038 4.026643 2.704259 3.560390 2.426591 3.716596 1.394978 2.416077 0.000000 4.026542 2.680821 4.721930 4.144199 3.726263 2.418669 2.416016 1.394785 2.789952 0.000000 1.728830 2.738990 4.098921 4.720671 3.708068 4.203023 2.416075 2.789741 1.394979 2.416127 0.000000 2.738963 1.728850 4.928734 4.953067 4.212779 3.699070 2.789739 2.415829 2.416157 1.394835 1.394997 0.000000 2.785140 4.880717 2.409602 3.913240 2.666108 4.610334 2.169514 3.410703 1.088072 3.877826 2.142011 3.393377 0.000000 4.896186 2.811599 5.687228 4.808776 4.605143 2.635742 3.400987 2.153867 3.878187 1.088238 3.403615 2.157852 4.966061 0.000000 6.482438 5.122630 5.123975 3.434771 3.872033 1.012138 3.349596 2.101683 4.514935 2.603265 4.769133 3.992498 5.479588 2.381750 0.000000 6.525766 6.024585 3.776421 1.788395 2.565059 1.008469 2.690645 2.128193 4.075903 3.345180 4.824375 4.534570 4.807150 3.643062 1.738662 0.000000 1.2348676 0.4727588 0.3418748 -14.03309 -10.00228 -10.00078 -9.98913 -9.98052 -9.95114 -9.94691 -9.21811 -9.20831 -7.04381 -7.03412 -7.03013 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0.00054 0.00031 0.03550 -0.48364 0.08789 0.17073 0.17020 0.00029 0.20167 0.00029 -0.08173 -0.81322 0.76747 -0.49929 0.00078 0.06701 -0.00019 -0.14271 -0.17469 0.52281 -0.00112 -0.03217 -0.27316 0.09119 0.33999 -0.00314 0.91214 -0.00102 0.25080 -1.02406 -0.00047 -0.00199 -0.01116 1.63368 -1.70487 0.45821 0.95707 0.40100 -0.25111 -1.15712 -1.59851 1.30387 2.49254 0.63124 0.12891 -0.95007 -0.22749 -0.06645 0.21748 0.33347 1.09368 0.32911 0.40651 0.00009 -0.00525 -0.00003 -0.02901 0.01386 -0.01471 -0.03576 -0.01437 -0.04084 -0.02812 -0.01169 -0.05365 0.03187 -0.01937 0.00921 -0.03492 0.04097 0.02203 -0.00672 -0.00320 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74382 1.22403 0.97458 1.00967 1.09187 0.91946 1.79456 1.79138 1.80261 0.22736 0.22774 0.22747 0.82627 0.78491 0.92029 0.74293 0.68676 0.95733 0.74383 1.22402 0.97467 1.00956 1.09410 0.91823 1.78424 1.80210 1.80204 0.22818 0.22678 0.22744 0.69520 0.92236 0.91367 0.54156 0.88670 0.94639 1.13266 0.85889 0.98469 0.92146 1.34960 0.91874 1.05581 0.42810 0.18663 0.36488 1.13259 0.85898 0.97485 0.92677 1.14859 1.12863 1.07278 0.32685 0.28830 0.39199 1.15950 0.83054 0.89494 0.58227 1.01507 0.96629 0.99500 0.17509 0.04133 0.30260 1.15909 0.83130 0.81929 0.76793 1.00793 0.95594 1.17579 0.23460 0.19970 0.53850 1.17416 0.81398 0.76191 0.27823 0.81149 0.93908 0.90926 -0.04654 -0.14802 0.22635 1.17438 0.81398 0.77156 0.29354 0.91124 0.88911 0.78504 -0.07698 -0.13755 0.17177 1.17433 0.81400 0.75411 0.54324 0.90559 0.97268 0.75736 0.03348 0.17396 0.19461 1.17424 0.81410 0.74480 0.52390 0.89920 0.93974 0.82821 0.01811 0.17889 0.23680 1.17427 0.81398 0.73845 0.63680 0.88964 0.85850 0.87708 0.01869 -0.13250 0.25267 1.17437 0.81388 0.74941 0.64332 0.82313 0.94376 0.82824 -0.03090 -0.04952 0.23804 0.50400 0.18360 0.51135 0.22561 0.49915 0.19517 0.47503 0.14889 -1.6356 -3.9692 0.0020 4.2930 -96.3176 -73.1846 -82.9261 -5.5358 0.0033 -0.0052 -12.1748 10.9582 1.2166 -5.5358 0.0033 -0.0052 90.6024 -55.9938 -0.0005 41.4832 -27.3198 0.0042 44.3432 -1.6139 0.0152 -0.0088 -2682.3994 -905.4396 -83.4635 5.9437 -0.0012 -3.8825 -0.0382 -0.0031 -0.0082 -595.4005 -437.2494 -196.8290 -0.0172 0.0258 21.9772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.98239999999993 AuxInfo=1/0/N:10,9,12,11,8,7,2,1,6,5,3,4/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:16ClClO1O1NNC3C3C3C3C3C3HHHH/rB:;;;s3s4;;s5;s6s7;s7;s8;s1s9;s2s10s11;s9;s10;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 3.286494 0.000000 5.240026 6.751788 0.000000 6.414105 6.835711 2.278316 0.000000 5.212134 6.068624 1.291223 1.311442 0.000000 6.054674 5.177814 4.256891 2.632204 2.968576 0.000000 4.103140 4.611764 2.371795 2.384209 1.458274 2.476714 0.000000 4.683025 4.109454 3.694461 2.852518 2.535984 1.371892 1.441885 0.000000 2.772730 4.099701 2.728426 3.643814 2.449738 3.762972 1.418459 2.493064 0.000000 4.124620 2.755055 4.816655 4.278091 3.806855 2.429602 2.445546 1.432318 2.820924 0.000000 1.806403 2.811556 4.122617 4.822642 3.743639 4.248271 2.442968 2.876654 1.394307 2.454512 0.000000 2.823319 1.804403 4.983270 5.064688 4.264221 3.710191 2.807584 2.466758 2.428882 1.395973 1.423562 0.000000 2.921920 4.983484 2.337022 3.919925 2.612482 4.633531 2.160625 3.466712 1.092732 3.913287 2.172658 3.432878 0.000000 4.977552 2.857373 5.805873 4.970932 4.710376 2.665155 3.444254 2.186739 3.914895 1.094168 3.439556 2.154266 5.007373 0.000000 6.616586 5.219718 5.273547 3.579090 3.985840 1.017382 3.393890 2.082304 4.574100 2.631947 4.832495 4.021890 5.518646 2.429170 0.000000 6.605989 6.098736 3.855513 1.855112 2.594731 1.027026 2.654460 2.058682 4.063020 3.346362 4.822808 4.521526 4.755797 3.685692 1.787638 0.000000 1.1770223 0.4530227 0.3271185 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= 140 140 140 140 140 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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= 3916 NPrTT= 19568 LenC2= 3498 LenP2D= 11883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.34D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1409.94334457203 -1409.90445401576 0.038890556267 -1410.18836689089 -0.283912875128 -1410.13668753473 0.051679356156 -1410.22154424526 -0.084856710526 -1410.24184419958 -0.020299954317 -1410.24752838268 -0.005684183103 -1410.24806869879 -0.000540316114 -1410.24811082100 -0.000042122210 -1410.24811230719 -0.000001486182 -1410.24811272928 -0.000000422099 -1410.24804641219 0.000066317096 -1410.24804661517 -0.000000202982 -1410.24804600143 0.000000613738 -1410.24804664726 -0.000000645825 -1410.24804667126 -0.000000024004 -1410.24804667243 -0.000000001170 -1410.24804667253 -0.000000000094 -1410.24804667253 -0.000000000005 -1410.24804667255 -0.000000000018 -1410.24804667 20 1.406465284840e+03 -5.055388727182e+03 1.377198958004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108778. IVT= 82518 IEndB= 82518 NGot= 939524096 MDV= 884939559 LenX= 884939559 LenY= 884918382 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.43512581e-01 -1.56162196e+00 7.75662199e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 7 7 6 6 6 6 6 6 1 1 1 1 -0.028004644 0.026873020 -0.000000994 -0.034479581 -0.007832258 -0.000000305 0.009176536 0.051671166 -0.000029629 0.050043779 -0.039290773 0.000009192 -0.025054447 0.008588353 0.000044211 -0.032258310 0.001485286 0.000034326 -0.008273827 0.014233030 -0.000008429 0.045243668 -0.053381219 -0.000035748 -0.009102997 0.008766584 -0.000007877 -0.015497685 -0.001877441 0.000004585 0.022895261 0.001346912 0.000002138 0.020393050 -0.013625477 0.000006179 0.004649840 0.001627850 0.000003558 -0.001854113 -0.002944372 -0.000004317 -0.005356209 -0.004669340 -0.000006589 0.007479677 0.009028680 -0.000010301 0.053381219 0.019486124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1410.26720281595 -1410.26723581406 -0.000032998113 -1410.26721650182 0.000019312236 -1410.26723677958 -0.000020277755 -1410.26723876087 -0.000001981292 -1410.26723890544 -0.000000144565 -1410.26723892854 -0.000000023108 -1410.26723893035 -0.000000001806 -1410.26723893051 -0.000000000161 -1410.26723893052 -0.000000000007 -1410.26723893055 -0.000000000035 -1410.26723893 11 1.405554842008e+03 -5.016353995970e+03 1.358312509011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108778. IVT= 82518 IEndB= 82518 NGot= 939524096 MDV= 884939559 LenX= 884939559 LenY= 884918382 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= 10440 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 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 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 -100.734994 -100.726040 -18.806488 -18.804735 -14.218656 -14.049482 -10.013618 -10.011151 -9.997733 -9.991981 -9.956911 -9.955071 -9.213891 -9.204890 -7.040055 -7.031219 -7.025974 -7.025059 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0.00023 -0.12597 0.07762 0.28068 -0.00086 0.13205 -0.25875 -0.18132 0.20024 0.00423 1.21688 -0.00022 -0.00849 -0.93807 0.00068 0.00030 0.04758 -1.79821 -1.14270 0.01065 0.36777 -0.71685 -0.61494 -0.92185 -1.22353 0.53506 -2.98440 1.37846 -0.07303 -0.51151 0.32789 -0.04508 0.01419 0.46136 0.99281 0.16628 0.15993 -0.00445 -0.00001 0.00003 -0.02974 0.01215 0.01199 -0.03772 -0.01368 -0.04490 -0.02739 -0.01529 -0.06691 0.01361 -0.02250 0.01719 -0.04370 0.01865 0.00463 -0.00710 -0.00306 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74384 1.22400 0.97487 1.00987 1.09408 0.92153 1.79328 1.79119 1.80275 0.22780 0.22808 0.22766 0.80572 0.77818 0.91968 0.75681 0.71994 0.96915 0.74385 1.22400 0.97491 1.00983 1.09526 0.92220 1.78278 1.80219 1.80222 0.22870 0.22703 0.22765 0.67115 0.92023 0.91332 0.56542 0.90948 0.96026 1.13276 0.85883 0.99093 0.93247 1.34807 0.88378 1.05571 0.43880 0.19097 0.37386 1.13272 0.85890 0.98282 0.94069 1.10756 1.11236 1.07760 0.33253 0.31260 0.40685 1.15964 0.83050 0.89100 0.64878 0.99006 0.94638 0.97628 0.16882 0.04863 0.31450 1.15907 0.83130 0.82012 0.76565 1.01331 0.96687 1.16624 0.23568 0.18922 0.51321 1.17427 0.81405 0.75746 0.34601 0.78961 0.91194 0.90366 -0.05545 -0.14524 0.23849 1.17442 0.81404 0.77115 0.30686 0.90630 0.88290 0.77377 -0.06276 -0.13140 0.17375 1.17435 0.81403 0.75475 0.55153 0.90187 0.96715 0.75526 0.03800 0.16448 0.20085 1.17428 0.81413 0.74476 0.53315 0.88463 0.93573 0.82688 0.00809 0.17697 0.24691 1.17438 0.81402 0.73375 0.68191 0.86855 0.83221 0.86784 0.00756 -0.12866 0.25216 1.17449 0.81391 0.74821 0.67092 0.79238 0.92795 0.81586 -0.02993 -0.07676 0.23763 0.50021 0.18762 0.50851 0.23140 0.49236 0.18702 0.46548 0.16242 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N N C C C C C C H H H H 0.011536 0.019536 -0.206168 -0.264634 0.025397 -0.660681 0.265197 0.390986 -0.322266 -0.345531 -0.103700 -0.074666 0.312171 0.260094 0.320624 0.372105 0.00000 -5.09509891e-01 -1.77156929e+00 -8.19019941e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2950 -4.5029 -0.0021 4.6854 -98.4029 -72.3134 -83.5925 -5.9608 -0.0082 0.0044 -13.6333 12.4562 1.1771 -5.9608 -0.0082 0.0044 92.8543 -64.0372 -0.0167 44.5756 -28.4618 -0.0306 45.9182 -2.7155 -0.0080 0.0139 -2820.3914 -937.6919 -84.6812 4.6910 -0.1475 -6.4351 0.0585 -0.0674 0.0583 -622.5893 -458.9255 -204.9673 0.0514 -0.0370 22.1967 0 -1410.2672389 4.731E-9 2.152E-4 -10.1360477,9.260898,0.8751497,-4.4317254,-0.006119,0.0032371 C01 [X(C6H4Cl2N2O2)] -0.5095099 -1.7715693 -0.000819 @ 0.000154813 -0.000162064 -0.000000382 0.000123741 0.000024800 0.000000061 -0.000105996 -0.000140181 0.000013429 0.000382412 -0.000565186 -0.000014772 -0.000567861 0.000703064 -0.000022157 0.000205453 0.000063652 -0.000025638 0.000648197 -0.000033541 0.000007293 -0.000242723 0.000067063 -0.000003213 -0.000089059 -0.000110827 0.000002404 0.000148088 -0.000138894 0.000000357 -0.000199670 0.000335027 0.000000307 -0.000257941 -0.000073874 0.000003528 -0.000058435 0.000069867 -0.000001541 0.000006091 -0.000008234 -0.000000302 -0.000034757 -0.000025900 -0.000003667 -0.000112352 -0.000004770 0.000044292 202.98239999999993 AuxInfo=1/0/N:10,9,12,11,8,7,2,1,6,5,3,4/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:16ClClO1O1NNC3C3C3C3C3C3HHHH/rB:;;;s3s4;;s5;s6s7;s7;s8;s1s9;s2s10s11;s9;s10;s6;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000081149 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H4Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.98239999999993 0 1 AuxInfo=1/0/N:10,9,12,11,8,7,2,1,6,5,3,4/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:16ClClO1O1NNC3C3C3C3C3C3HHHH/rB:;;;s3s4;;s5;s6s7;s7;s8;s1s9;s2s10s11;s9;s10;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24859.inp" -scrdir="/scratch/" chk=000081149-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 000081149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 16 16 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000726 0.000230 0.002270 0.000830 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.093212e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 842.2194160294 144 328 144 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.98239999999993 AuxInfo=1/0/N:10,9,12,11,8,7,2,1,6,5,3,4/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:16ClClO1O1NNC3C3C3C3C3C3HHHH/rB:;;;s3s4;;s5;s6s7;s7;s8;s1s9;s2s10s11;s9;s10;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 3.286494 0.000000 5.240025 6.751788 0.000000 6.414105 6.835710 2.278316 0.000000 5.212134 6.068624 1.291223 1.311442 0.000000 6.054674 5.177813 4.256892 2.632204 2.968576 0.000000 4.103140 4.611764 2.371795 2.384209 1.458273 2.476715 0.000000 4.683025 4.109454 3.694461 2.852518 2.535984 1.371892 1.441886 0.000000 2.772730 4.099700 2.728426 3.643814 2.449738 3.762972 1.418459 2.493064 0.000000 4.124621 2.755055 4.816655 4.278090 3.806855 2.429601 2.445546 1.432317 2.820924 0.000000 1.806403 2.811555 4.122617 4.822642 3.743639 4.248271 2.442968 2.876654 1.394307 2.454512 0.000000 2.823320 1.804402 4.983270 5.064689 4.264221 3.710191 2.807585 2.466758 2.428883 1.395973 1.423562 0.000000 2.921920 4.983483 2.337022 3.919925 2.612482 4.633531 2.160625 3.466711 1.092732 3.913287 2.172658 3.432878 0.000000 4.977551 2.857372 5.805873 4.970932 4.710376 2.665155 3.444254 2.186739 3.914894 1.094167 3.439555 2.154265 5.007372 0.000000 6.616587 5.219718 5.273547 3.579091 3.985840 1.017382 3.393890 2.082304 4.574100 2.631947 4.832495 4.021890 5.518646 2.429170 0.000000 6.605989 6.098735 3.855513 1.855113 2.594731 1.027026 2.654460 2.058682 4.063020 3.346362 4.822808 4.521526 4.755797 3.685692 1.787638 0.000000 C6H4Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.98239999999993 AuxInfo=1/0/N:10,9,12,11,8,7,2,1,6,5,3,4/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:16ClClO1O1NNC3C3C3C3C3C3HHHH/rB:;;;s3s4;;s5;s6s7;s7;s8;s1s9;s2s10s11;s9;s10;s6;s6;/rC:;;;;;;;;;;;;;;;; 1.1770222 0.4530227 0.3271185 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= 3916 NPrTT= 19568 LenC2= 3498 LenP2D= 11883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.34D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1409.96086674075 -1410.06629153594 -0.105424795192 -1410.19186254226 -0.125571006316 -1409.08344408095 1.108418461304 -1410.11260454025 -1.029160459299 -1410.25843095751 -0.145826417254 -1410.26630556803 -0.007874610521 -1410.26699884793 -0.000693279905 -1410.26715281992 -0.000153971988 -1410.26715956777 -0.000006747848 -1410.26716050755 -0.000000939780 -1410.26724563898 -0.000085131430 -1410.26724569685 -0.000000057873 -1410.26724546692 0.000000229937 -1410.26724582477 -0.000000357859 -1410.26724584324 -0.000000018464 -1410.26724584726 -0.000000004025 -1410.26724584755 -0.000000000286 -1410.26724584756 -0.000000000014 -1410.26724584756 0.000000000000 -1410.26724585 20 1.405554959661e+03 -5.016354382207e+03 1.358312760669e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109010. IVT= 82750 IEndB= 82750 NGot= 939524096 MDV= 884939327 LenX= 884939327 LenY= 884918150 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56031332. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 9.38D-15 1.96D-09 XBig12= 6.24D+02 1.50D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 9.38D-15 1.96D-09 XBig12= 4.13D+02 4.63D+00. 48 vectors produced by pass 2 Test12= 9.38D-15 1.96D-09 XBig12= 1.84D+00 2.27D-01. 48 vectors produced by pass 3 Test12= 9.38D-15 1.96D-09 XBig12= 3.63D-03 9.05D-03. 47 vectors produced by pass 4 Test12= 9.38D-15 1.96D-09 XBig12= 2.11D-06 2.04D-04. 14 vectors produced by pass 5 Test12= 9.38D-15 1.96D-09 XBig12= 2.63D-10 2.81D-06. 2 vectors produced by pass 6 Test12= 9.38D-15 1.96D-09 XBig12= 4.73D-14 2.63D-08. 2 vectors produced by pass 7 Test12= 9.38D-15 1.96D-09 XBig12= 1.97D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 257 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.140 0.246 132.384 -0.010 -0.012 39.101 388.274 -1.134 354.801 -0.036 -0.058 54.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT500.400S 2017-06-11T15:01:04.000+02:00 -100.73498 -100.72603 -18.80649 -18.80473 -14.21866 -14.04948 -10.01362 -10.01115 -9.99773 -9.99199 -9.95691 -9.95507 -9.21388 -9.20488 -7.04004 -7.03121 -7.02597 -7.02505 -7.01666 -7.01620 -1.11276 -0.95708 -0.89432 -0.85343 -0.80663 -0.79416 -0.74473 -0.70225 -0.64870 -0.60607 -0.56916 -0.52866 -0.50524 -0.48782 -0.47605 -0.46708 -0.44714 -0.43267 -0.43123 -0.40148 -0.39243 -0.37170 -0.35488 -0.32312 -0.30365 -0.28769 -0.28381 -0.27238 -0.26641 -0.26035 -0.24776 -0.21968 -0.14439 -0.07255 -0.06393 -0.05846 -0.00654 0.03582 0.05770 0.06435 0.08722 0.12855 0.13576 0.14801 0.15608 0.18026 0.19288 0.22079 0.22827 0.23578 0.26544 0.29767 0.30782 0.30824 0.30948 0.33284 0.34389 0.34605 0.35496 0.35809 0.36919 0.38438 0.38973 0.41172 0.42432 0.46687 0.46890 0.48060 0.50190 0.51144 0.53625 0.56075 0.56976 0.57444 0.61445 0.63638 0.64429 0.65338 0.66631 0.67313 0.68559 0.70060 0.72328 0.73427 0.79069 0.80702 0.86173 0.86947 0.87293 0.91102 0.94642 0.96100 0.98081 1.02464 1.07231 1.08766 1.14561 1.16445 1.24996 1.33360 1.37492 1.41431 1.55588 1.72982 5.83207 5.83389 5.86955 5.87329 5.89760 5.93629 8.71552 8.88808 22.19278 22.48305 22.54428 22.61187 22.64058 22.73014 31.33805 31.45825 41.44648 41.54627 217.61048 217.80190 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N N C C C C C C H H H H 0.011524 0.019582 -0.206171 -0.264617 0.025380 -0.660720 0.265058 0.391024 -0.322259 -0.345428 -0.103618 -0.074735 0.312166 0.260073 0.320626 0.372113 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O O N N C C C C C C 0.011524 0.019582 -0.206171 -0.264617 0.025380 0.032019 0.265058 0.391024 -0.010093 -0.085354 -0.103618 -0.074735 0.00000 -4.07626265e-01 1.79776772e+00 8.18598808e-04 1.76139563e+02 2.45992923e-01 1.32384098e+02 -9.91588977e-03 -1.17998993e-02 3.91014758e+01 -0.0017 0.0014 0.0028 3.1348 7.9048 8.1383 60.9638 88.6837 139.1854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.9603 88.6831 139.1854 179.7441 195.1665 216.5571 296.4609 335.7228 344.6352 355.3283 419.5295 432.6829 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