Gaussian 09 GINC-KIMIK2132 CBGUSER 000069127 EM64L-G09RevD.01 3-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 169.52209999999997 0 1 AuxInfo=1/0/N:11,10,7,9,8,6,1,5,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:15ClOO1O1NC3C3C3C3C3C3HHHH/rB:;;;s3s4;s5;s6;s1s6;s2s7;s8;s9s10;s7;s10;s11;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19478.inp" -scrdir="/scratch/" chk=000069127.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 16 16 14 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 4 5 6 6 7 7 8 9 10 10 11 8 9 15 5 5 6 7 8 9 12 10 11 11 13 14 1.7286 1.3611 0.9726 1.2531 1.253 1.4236 1.3949 1.3948 1.395 1.0876 1.3949 1.3947 1.3949 1.0872 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 4 5 5 7 6 6 9 1 1 6 2 2 7 8 8 11 9 9 10 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 4 6 6 7 8 8 9 12 12 6 10 10 7 11 11 11 13 13 10 14 14 109.0365 122.3152 118.8361 118.8486 118.3718 121.6217 120.0065 119.9935 121.6463 118.3603 121.7613 118.2461 119.9926 119.9957 119.9998 120.0045 120.0066 120.9338 119.0596 119.9964 120.3378 119.6659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 3 3 4 4 5 5 8 8 5 5 7 7 6 6 12 12 1 1 6 6 2 2 7 7 8 8 13 13 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 11 7 8 7 8 9 12 9 12 1 10 1 10 2 11 2 11 11 13 11 13 10 14 10 14 9 14 9 14 -0.0057 -179.9962 -0.0124 179.9118 179.9798 -0.096 179.916 -0.0672 -0.0095 -179.9927 0.1112 -179.9135 -179.9658 0.0095 -179.9905 0.0 -0.0068 179.9837 179.9761 -0.0159 0.0 -179.9921 180.0 -0.005 0.0095 -179.9955 -0.0095 179.9955 179.9827 -0.0123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15818 LenC2= 2869 LenP2D= 10229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.43D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01380 0.01918 0.02154 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02166 0.02206 0.09735 0.12411 0.15402 0.16023 0.16328 0.20016 0.22592 0.23840 0.24673 0.24995 0.25390 0.31415 0.33410 0.34926 0.35205 0.35720 0.37095 0.40445 0.42014 0.44409 0.45886 0.46424 0.47453 0.51961 0.52817 0.56153 0.73943 0.81462 RFO step: Lambda=-8.66030271D-07. 1 2 0.00054074 0.00000032 0.00000042 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 3.41410 2.63965 1.86981 2.44787 2.42732 2.81999 2.67848 2.68031 2.65786 2.06927 2.67550 2.67757 2.65176 2.06657 2.06556 1.95071 2.15718 2.04198 2.08402 2.01266 2.17086 2.09967 2.09539 2.04666 2.14113 2.18934 2.02207 2.07177 2.15144 2.03568 2.09606 2.11749 2.07226 2.09344 2.08599 2.08193 2.11527 0.00002 -3.14157 -0.00119 3.14042 3.14114 -0.00044 -3.14152 0.00009 0.00006 -3.14152 -0.00020 3.14154 3.14141 -0.00004 3.14156 -0.00003 -0.00005 3.14155 -3.14147 0.00010 -0.00001 3.14156 3.14157 0.00001 -0.00002 -3.14159 0.00004 -3.14158 -3.14153 0.00004 -0.00007 0.00000 0.00003 0.00014 0.00005 0.00010 0.00013 0.00032 0.00021 0.00005 0.00022 0.00004 0.00002 0.00001 0.00007 0.00000 0.00023 -0.00004 -0.00018 0.00009 0.00004 -0.00013 0.00011 0.00009 -0.00020 0.00004 0.00001 -0.00005 -0.00002 0.00004 -0.00002 0.00010 -0.00004 -0.00007 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00004 0.00004 -0.00004 -0.00004 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 -0.00024 -0.00001 0.00008 0.00022 0.00041 -0.00024 -0.00004 0.00061 0.00043 0.00014 0.00012 -0.00002 0.00026 0.00005 0.00007 0.00030 0.00090 -0.00031 -0.00059 0.00022 -0.00009 -0.00014 0.00040 0.00041 -0.00081 -0.00003 0.00038 -0.00034 -0.00013 0.00038 -0.00026 0.00043 -0.00010 -0.00033 -0.00009 0.00040 -0.00031 0.00000 0.00000 0.00041 0.00040 -0.00038 -0.00039 -0.00003 -0.00002 -0.00002 -0.00001 0.00005 0.00003 0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00031 -0.00009 -0.00004 -0.00007 -0.00027 0.00033 0.00030 0.00040 0.00016 0.00000 0.00033 -0.00002 -0.00016 -0.00002 0.00012 -0.00026 -0.00013 0.00030 -0.00017 0.00022 0.00030 -0.00051 0.00032 0.00049 -0.00081 0.00024 -0.00035 0.00011 -0.00005 0.00003 0.00002 0.00017 0.00001 -0.00018 -0.00011 0.00004 0.00007 0.00000 0.00001 -0.00007 -0.00007 -0.00006 -0.00006 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00055 -0.00010 0.00004 0.00015 0.00014 0.00009 0.00026 0.00101 0.00059 0.00014 0.00044 -0.00004 0.00010 0.00004 0.00019 0.00004 0.00076 -0.00001 -0.00075 0.00044 0.00021 -0.00065 0.00072 0.00090 -0.00162 0.00020 0.00003 -0.00023 -0.00018 0.00042 -0.00024 0.00060 -0.00009 -0.00050 -0.00020 0.00044 -0.00025 0.00000 0.00001 0.00035 0.00034 -0.00044 -0.00045 -0.00003 -0.00003 -0.00002 -0.00002 0.00006 0.00004 0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 3.41355 2.63954 1.86985 2.44802 2.42745 2.82008 2.67874 2.68131 2.65844 2.06941 2.67594 2.67753 2.65186 2.06660 2.06575 1.95075 2.15795 2.04197 2.08327 2.01310 2.17107 2.09902 2.09611 2.04757 2.13950 2.18954 2.02210 2.07154 2.15127 2.03610 2.09582 2.11809 2.07216 2.09293 2.08579 2.08237 2.11502 0.00002 -3.14157 -0.00084 3.14076 3.14070 -0.00089 -3.14155 0.00006 0.00004 -3.14153 -0.00014 3.14158 3.14145 -0.00002 3.14157 -0.00003 -0.00004 3.14155 -3.14150 0.00009 -0.00002 3.14157 3.14158 0.00000 -0.00001 -3.14159 0.00004 -3.14157 -3.14155 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000317 0.000083 0.002774 0.000541 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.798884e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 4 5 6 6 7 7 8 9 10 10 11 8 9 15 5 5 6 7 8 9 12 10 11 11 13 14 1.8067 1.3968 0.9895 1.2954 1.2845 1.4923 1.4174 1.4184 1.4065 1.095 1.4158 1.4169 1.4033 1.0936 1.093 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 3 3 4 5 5 7 6 6 9 1 1 6 2 2 7 8 8 11 9 9 10 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 4 6 6 7 8 8 9 12 12 6 10 10 7 11 11 11 13 13 10 14 14 111.7673 123.5975 116.9969 119.4057 115.3167 124.3813 120.302 120.0572 117.2653 122.6775 125.4398 115.8563 118.7039 123.2686 116.6361 120.0953 121.3232 118.7317 119.9451 119.5184 119.2859 121.1958 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 3 3 4 4 5 5 8 8 5 5 7 7 6 6 12 12 1 1 6 6 2 2 7 7 8 8 13 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 11 7 8 7 8 9 12 9 12 1 10 1 10 2 11 2 11 11 13 11 13 10 14 10 14 9 14 9 0.0013 -179.9987 -0.0679 179.9329 179.9738 -0.0254 -179.9957 0.0051 0.0036 -179.9957 -0.0115 179.9969 179.9893 -0.0023 179.9981 -0.0019 -0.0027 179.9973 -179.9931 0.0056 -0.0007 179.998 179.999 0.0004 -0.0011 -179.9996 0.0024 -179.999 -179.9963 -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 0 169.52209999999997 AuxInfo=1/0/N:11,10,7,9,8,6,1,5,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:15ClOO1O1NC3C3C3C3C3C3HHHH/rB:;;;s3s4;s5;s6;s1s6;s2s7;s8;s9s10;s7;s10;s11;s2;/rC:;;;;;;;;;;;;;;; 0.000000 5.878896 0.000000 4.314490 4.925405 0.000000 2.572101 5.922893 2.195177 0.000000 3.062001 4.807338 1.253052 1.253000 0.000000 2.733512 3.658548 2.305959 2.306064 1.423588 0.000000 4.022905 2.386826 2.693884 3.556132 2.420615 1.394850 0.000000 1.728630 4.150841 3.582830 2.760955 2.460561 1.394832 2.416015 0.000000 4.517877 1.361090 4.088672 4.720194 3.704165 2.415976 1.394970 2.789751 0.000000 2.686289 3.658454 4.721833 4.154109 3.730300 2.415875 2.789681 1.394885 2.415834 0.000000 3.991000 2.386677 4.923047 4.958397 4.212930 2.789722 2.416015 2.416084 1.394741 1.394876 0.000000 4.905248 2.601527 2.399841 3.909493 2.662096 2.172664 1.087623 3.412455 2.137815 3.876982 3.390294 0.000000 2.833991 4.528737 5.696863 4.836586 4.621126 3.407357 3.876774 2.164907 3.394666 1.087198 2.144964 4.963927 0.000000 4.837268 2.635189 5.986053 6.024108 5.299596 3.876380 3.403051 3.398568 2.158062 2.151039 1.086672 4.286331 2.460795 0.000000 6.271690 0.972561 4.575336 5.907456 4.706595 3.781592 2.393190 4.561635 1.913628 4.329195 3.188896 2.175732 5.286732 3.579404 0.000000 1.4665914 0.8207095 0.5262297 -10.00501 -9.99457 -9.99158 -9.94941 -9.94880 -9.94572 -9.20415 -7.03010 -7.01652 -7.01425 -1.15233 -1.02671 -0.98215 -0.86609 -0.80638 -0.77313 -0.70693 -0.67005 -0.60845 -0.56819 -0.52826 -0.50065 -0.49922 -0.47801 -0.46693 -0.43996 -0.43007 -0.40841 -0.39122 -0.37347 -0.36488 -0.34344 -0.30109 -0.30061 -0.27790 -0.27152 -0.25927 -0.22914 -0.22408 -0.13840 -0.06989 -0.04686 -0.01147 0.01572 0.07665 0.08093 0.11469 0.12505 0.13956 0.15871 0.16071 0.19121 0.21236 0.21931 0.23512 0.25373 0.26620 0.29418 0.30672 0.30743 0.33083 0.33643 0.34774 0.35847 0.36854 0.37148 0.37477 0.38066 0.40736 0.44931 0.46312 0.46518 0.50102 0.51400 0.51934 0.53950 0.59169 0.59981 0.61985 0.63920 0.65149 0.66400 0.67283 0.69639 0.70297 0.71401 0.73571 0.75077 0.80318 0.84080 0.85399 0.88391 0.91655 0.94522 0.96514 0.99770 1.04923 1.05753 1.12902 1.20165 1.24742 1.35359 1.39916 1.56161 1.69744 1.77692 5.85987 5.89220 5.93246 8.88817 22.19925 22.49192 22.54386 22.61925 22.64347 22.75075 31.34241 41.46387 41.49072 41.57852 217.80905 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 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-0.00187 -0.00130 0.00242 -0.03124 -0.00195 0.00041 0.00002 0.00047 0.00007 0.00005 0.00028 -0.00115 0.00061 0.00121 0.00047 -0.00073 0.00082 0.00056 -0.00014 0.00000 0.00000 -0.00209 0.00621 -0.00060 -0.00662 0.00487 -0.01132 -0.01250 -0.03588 0.05681 0.06590 0.06624 0.03172 0.00035 -0.01257 -0.05223 -0.00037 -0.00477 -0.00001 -0.05813 -0.03079 0.00007 0.09120 -0.01730 0.00057 0.00002 -0.00001 -0.00569 0.00000 -0.01288 -0.00004 -0.00004 0.00049 -0.51405 1.18315 0.00265 0.41975 -0.18758 -0.29166 0.27496 0.66575 -0.03168 0.67902 -0.61982 -0.60610 0.00045 0.03653 0.10691 0.00021 0.00008 -0.26463 -0.10735 0.03357 -0.45667 -0.00022 -0.31951 -0.06093 0.00135 0.27737 -0.29859 -0.34119 -0.28435 -0.00230 0.04179 0.38881 -0.00340 -0.07421 0.03770 -0.26436 -0.14559 -0.32855 -0.00171 0.18756 -0.00053 0.51131 0.00322 -0.26898 0.00048 -0.13115 -0.87334 -1.38556 -0.54825 0.69584 -0.08425 0.30176 -0.50672 -1.22536 0.27652 0.31040 0.35312 0.20204 -0.18112 0.12534 0.18536 0.02456 0.33114 0.02526 -0.00002 -0.01408 0.00001 -0.03971 -0.01636 0.06221 -0.03660 0.02681 0.05740 0.00360 -0.01487 -0.00506 -0.00964 0.00136 -0.00817 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74384 1.22400 0.97498 1.00888 1.09925 0.91444 1.79100 1.79590 1.80137 0.22757 0.22748 0.22752 0.78211 0.84151 0.90470 0.65664 0.75242 0.93802 1.13224 0.85948 0.94846 0.88351 1.15172 1.01857 1.31312 0.37362 0.20272 0.51679 1.13266 0.85890 0.98415 0.92053 1.37636 0.89819 1.05024 0.44353 0.17493 0.36581 1.13270 0.85883 0.98800 0.92389 1.04831 1.23828 1.03044 0.25965 0.33636 0.36181 1.15951 0.83052 0.89626 0.58338 1.01032 0.97616 0.99007 0.15149 0.08230 0.30680 1.17424 0.81393 0.76729 0.25184 0.83936 0.92169 0.87129 -0.11152 -0.32240 0.19748 1.17425 0.81408 0.74572 0.56486 0.90799 0.95384 0.80523 0.14172 0.19914 0.24382 1.17431 0.81393 0.74384 0.68590 0.87567 0.89663 0.84297 0.09015 0.04181 0.24871 1.17437 0.81403 0.77959 0.25147 0.84206 0.91695 0.81250 -0.01322 -0.13652 0.18981 1.17436 0.81407 0.75621 0.50049 0.90179 0.96151 0.76672 -0.09055 0.14381 0.21938 1.17433 0.81409 0.75550 0.53655 0.95812 0.91202 0.76837 0.14460 0.07061 0.22704 0.50813 0.20974 0.51233 0.21741 0.51223 0.21552 0.49116 0.14343 -4.5536 -0.5058 0.0022 4.5816 -79.9041 -63.2072 -69.5713 -4.7371 0.0024 0.0130 -9.0099 7.6870 1.3229 -4.7371 0.0024 0.0130 -41.4079 41.2557 -0.0105 -44.4058 4.2412 0.0071 -3.1601 17.3976 0.0124 -0.0103 -1572.8764 -867.0790 -68.4748 67.3106 0.0036 14.3220 0.0842 -0.0272 0.0024 -346.1487 -249.7609 -169.1837 0.0650 0.0067 26.5638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.52209999999997 AuxInfo=1/0/N:11,10,7,9,8,6,1,5,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:15ClOO1O1NC3C3C3C3C3C3HHHH/rB:;;;s3s4;s5;s6;s1s6;s2s7;s8;s9s10;s7;s10;s11;s2;/rC:;;;;;;;;;;;;;;; 0.000000 6.032223 0.000000 4.611224 4.977366 0.000000 2.888995 6.085612 2.273596 0.000000 3.317349 4.924883 1.295355 1.284480 0.000000 2.871843 3.747570 2.379029 2.399795 1.492272 0.000000 4.169662 2.466737 2.689397 3.634406 2.458621 1.417390 0.000000 1.806663 4.232731 3.702167 2.924336 2.574696 1.418357 2.459557 0.000000 4.639972 1.396841 4.095292 4.836889 3.768727 2.446251 1.406477 2.837497 0.000000 2.738547 3.684711 4.814342 4.333654 3.842833 2.438279 2.813561 1.415814 2.436392 0.000000 4.072073 2.394459 4.983042 5.122151 4.315796 2.826892 2.446303 2.457504 1.416909 1.403252 0.000000 5.022874 2.774886 2.253460 3.866690 2.584590 2.151758 1.095009 3.431087 2.200059 3.907716 3.456354 0.000000 2.809704 4.560036 5.798138 5.017161 4.732695 3.425180 3.907127 2.165413 3.429704 1.093580 2.167269 5.001141 0.000000 4.916816 2.594680 6.040452 6.202112 5.408054 3.919862 3.430556 3.452258 2.171997 2.180089 1.093045 4.358273 2.515324 0.000000 6.524561 0.989459 4.688348 6.135803 4.895051 3.954471 2.548313 4.722741 1.988789 4.419638 3.245208 2.438010 5.376328 3.569972 0.000000 1.3211724 0.7915372 0.4949839 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= 124 124 124 124 124 MxSgAt= 15 MxSgA2= 15. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15818 LenC2= 2854 LenP2D= 10092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.20D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 124 124 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -970.403764033605 -970.353341546209 0.050422487396 -970.636965831418 -0.283624285209 -970.472213913698 0.164751917720 -970.661603212568 -0.189389298870 -970.700536117446 -0.038932904878 -970.701409880374 -0.000873762928 -970.701682360747 -0.000272480374 -970.701693157086 -0.000010796338 -970.701873265039 -0.000180107953 -970.701873171463 0.000000093577 -970.701873381713 -0.000000210251 -970.701873541405 -0.000000159691 -970.701873576517 -0.000000035112 -970.701873586865 -0.000000010349 -970.701873586979 -0.000000000114 -970.701873586998 -0.000000000019 -970.701873587005 -0.000000000008 -970.701873587 18 9.681648390725e+02 -3.646638121154e+03 1.028980901102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104101. IVT= 67972 IEndB= 67972 NGot= 4160749568 MDV= 4128669596 LenX= 4128669596 LenY= 4128653279 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79154018e+00 -1.98997673e-01 8.71976247e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 8 8 8 7 6 6 6 6 6 6 1 1 1 1 0.019266079 -0.041794438 -0.000003919 -0.026416838 -0.001805962 -0.000005384 -0.006455324 0.056176239 -0.000046393 0.043930971 -0.016846320 -0.000000764 0.002226176 -0.001409139 0.000081318 -0.019570651 -0.002239368 -0.000066240 -0.004712859 0.008483870 0.000003618 -0.005660405 -0.000840663 0.000032238 0.014494372 -0.001414258 0.000011264 -0.009769621 -0.002292170 0.000007230 -0.010084373 -0.013708336 -0.000009056 0.008186759 0.004981748 -0.000003818 0.002369062 -0.004133886 -0.000006422 -0.005165310 -0.000198141 -0.000003085 -0.002638038 0.017040824 0.000009414 0.056176239 0.014752147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -970.720836952923 -970.720938141250 -0.000101188327 -970.720938397970 -0.000000256720 -970.720933488917 0.000004909053 -970.720939233362 -0.000005744445 -970.720939459892 -0.000000226530 -970.720939460345 -0.000000000453 -970.720939460455 -0.000000000110 -970.720939460474 -0.000000000019 -970.720939460476 -0.000000000002 -970.720939460 10 9.672347126421e+02 -3.606243954696e+03 1.009428792156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104101. IVT= 67972 IEndB= 67972 NGot= 4160749568 MDV= 4128669596 LenX= 4128669596 LenY= 4128653279 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= 8001 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 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 -100.726741 -18.826931 -18.810264 -18.807170 -14.222642 -10.011040 -10.004897 -10.001590 -9.954644 -9.953287 -9.950971 -9.205556 -7.032015 -7.017767 -7.016297 -1.120296 -1.007409 -0.963807 -0.848430 -0.793331 -0.758606 -0.704293 -0.662476 -0.604114 -0.565199 -0.529073 -0.492603 -0.479155 -0.473227 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74385 1.22398 0.97507 1.00949 1.09954 0.91623 1.79191 1.79305 1.80202 0.22781 0.22787 0.22766 0.78921 0.80264 0.91083 0.71720 0.74309 0.95506 1.13230 0.85944 0.94915 0.89858 1.12294 1.02050 1.31345 0.37823 0.22304 0.52450 1.13276 0.85883 0.99047 0.93214 1.36916 0.86913 1.04866 0.45130 0.18428 0.37690 1.13279 0.85877 0.99512 0.93083 1.01218 1.24198 1.02542 0.24997 0.36599 0.36178 1.15966 0.83048 0.89452 0.64518 0.98370 0.95645 0.96749 0.14525 0.08876 0.31274 1.17438 0.81397 0.76459 0.34602 0.81381 0.89920 0.85745 -0.10962 -0.32253 0.21067 1.17428 0.81410 0.74536 0.57861 0.89461 0.95510 0.79686 0.11976 0.19326 0.24648 1.17443 0.81399 0.73879 0.71956 0.84924 0.86619 0.83346 0.09326 -0.00324 0.24647 1.17445 0.81405 0.77665 0.30027 0.82685 0.90234 0.80571 -0.02400 -0.11513 0.19713 1.17440 0.81410 0.75710 0.51211 0.89191 0.95774 0.76267 -0.10424 0.14984 0.22627 1.17438 0.81410 0.75652 0.54868 0.95382 0.90208 0.76213 0.13857 0.06937 0.22820 0.50109 0.20829 0.50941 0.22268 0.50847 0.22072 0.48077 0.15065 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O O N C C C C C C H H H H 0.043482 -0.422119 -0.213631 -0.174838 0.015773 0.552059 -0.518427 -0.332157 0.341678 -0.141891 -0.347851 0.290613 0.267915 0.270814 0.368580 0.00000 -1.83519783e+00 -1.42988896e-01 1.32664537e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6646 -0.3634 0.0003 4.6787 -79.2153 -63.1911 -70.2345 -5.0977 -0.0020 0.0067 -8.3350 7.6892 0.6459 -5.0977 -0.0020 0.0067 -47.4189 45.3860 0.0225 -46.5898 9.0392 -0.0029 -3.6222 19.1173 0.0117 -0.0051 -1611.5329 -955.5684 -69.6627 58.1899 -0.0338 9.4165 -0.0768 0.0001 -0.1251 -359.7329 -258.9082 -185.5917 -0.0094 -0.0030 28.0611 0 -970.7209395 4.808E-9 1.116E-4 -6.1968916,5.716709,0.4801826,-3.7899913,-0.0014719,0.0049481 C01 [X(C6H4Cl1N1O3)] -1.8351978 -0.1429889 0.0001327 @ -0.000057076 0.000045867 0.000001693 0.000008253 -0.000016964 -0.000000470 -0.000120274 0.000138788 0.000035022 -0.000043636 -0.000165872 0.000035943 0.000225974 0.000120188 -0.000101622 0.000149815 0.000232448 0.000024557 0.000206884 -0.000085437 0.000005607 0.000232084 -0.000335034 0.000002705 -0.000253815 0.000041691 -0.000001121 -0.000150854 0.000029561 -0.000003378 -0.000005738 -0.000036595 0.000000382 -0.000132402 0.000071669 0.000000306 -0.000010043 -0.000010984 0.000000169 -0.000048447 -0.000053145 0.000000278 -0.000000726 0.000023820 -0.000000070 169.52209999999997 AuxInfo=1/0/N:11,10,7,9,8,6,1,5,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:15ClOO1O1NC3C3C3C3C3C3HHHH/rB:;;;s3s4;s5;s6;s1s6;s2s7;s8;s9s10;s7;s10;s11;s2;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000069127 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H4ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 169.52209999999997 0 1 AuxInfo=1/0/N:11,10,7,9,8,6,1,5,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:15ClOO1O1NC3C3C3C3C3C3HHHH/rB:;;;s3s4;s5;s6;s1s6;s2s7;s8;s9s10;s7;s10;s11;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6562.inp" -scrdir="/scratch/" chk=000069127-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000069127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 16 16 14 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 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 (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| 0.000419 0.000118 0.002587 0.000738 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.658991e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 658.8595594780 126 292 126 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.52209999999997 AuxInfo=1/0/N:11,10,7,9,8,6,1,5,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:15ClOO1O1NC3C3C3C3C3C3HHHH/rB:;;;s3s4;s5;s6;s1s6;s2s7;s8;s9s10;s7;s10;s11;s2;/rC:;;;;;;;;;;;;;;; 0.000000 6.032222 0.000000 4.611224 4.977366 0.000000 2.888995 6.085612 2.273597 0.000000 3.317348 4.924883 1.295356 1.284480 0.000000 2.871842 3.747570 2.379029 2.399794 1.492271 0.000000 4.169661 2.466738 2.689396 3.634405 2.458621 1.417390 0.000000 1.806663 4.232731 3.702167 2.924336 2.574696 1.418356 2.459557 0.000000 4.639971 1.396842 4.095292 4.836888 3.768726 2.446251 1.406477 2.837496 0.000000 2.738546 3.684711 4.814342 4.333653 3.842832 2.438279 2.813561 1.415813 2.436392 0.000000 4.072073 2.394458 4.983042 5.122151 4.315796 2.826892 2.446302 2.457504 1.416908 1.403253 0.000000 5.022873 2.774886 2.253460 3.866690 2.584590 2.151759 1.095008 3.431086 2.200058 3.907715 3.456353 0.000000 2.809704 4.560035 5.798138 5.017161 4.732695 3.425180 3.907127 2.165413 3.429703 1.093579 2.167269 5.001141 0.000000 4.916816 2.594679 6.040452 6.202112 5.408054 3.919863 3.430557 3.452258 2.171997 2.180090 1.093046 4.358273 2.515324 0.000000 6.524561 0.989459 4.688348 6.135803 4.895050 3.954472 2.548313 4.722741 1.988789 4.419638 3.245207 2.438010 5.376327 3.569972 0.000000 C6H4ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.52209999999997 AuxInfo=1/0/N:11,10,7,9,8,6,1,5,2,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:15ClOO1O1NC3C3C3C3C3C3HHHH/rB:;;;s3s4;s5;s6;s1s6;s2s7;s8;s9s10;s7;s10;s11;s2;/rC:;;;;;;;;;;;;;;; 1.3211726 0.7915374 0.4949840 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= 3081 NPrTT= 15818 LenC2= 2854 LenP2D= 10092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.20D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -970.406759072180 -970.285485726957 0.121273345223 -970.618998839080 -0.333513112123 -970.299337451223 0.319661387856 -970.677649069162 -0.378311617938 -970.715664278993 -0.038015209831 -970.719509992276 -0.003845713283 -970.720856938322 -0.001346946046 -970.720882337535 -0.000025399213 -970.720887459045 -0.000005121510 -970.720941337565 -0.000053878519 -970.720940753618 0.000000583946 -970.720941257222 -0.000000503604 -970.720941253369 0.000000003853 -970.720941557710 -0.000000304340 -970.720941563056 -0.000000005346 -970.720941563205 -0.000000000150 -970.720941563211 -0.000000000005 -970.720941563201 0.000000000010 -970.720941563 19 9.672345919868e+02 -3.606243657937e+03 1.009428564909e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104053. IVT= 67924 IEndB= 67924 NGot= 402653184 MDV= 370573260 LenX= 370573260 LenY= 370556943 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= 8001 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33040853. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.52D-15 2.08D-09 XBig12= 4.21D+02 1.36D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.52D-15 2.08D-09 XBig12= 4.40D+02 5.91D+00. 45 vectors produced by pass 2 Test12= 7.52D-15 2.08D-09 XBig12= 1.50D+00 3.15D-01. 45 vectors produced by pass 3 Test12= 7.52D-15 2.08D-09 XBig12= 2.88D-03 8.24D-03. 42 vectors produced by pass 4 Test12= 7.52D-15 2.08D-09 XBig12= 6.85D-07 1.02D-04. 14 vectors produced by pass 5 Test12= 7.52D-15 2.08D-09 XBig12= 1.02D-10 1.23D-06. 2 vectors produced by pass 6 Test12= 7.52D-15 2.08D-09 XBig12= 2.03D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 238 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.525 -4.564 114.897 0.005 -0.005 34.777 315.710 -38.794 278.072 0.047 -0.045 48.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT358.300S Sat Jun 3 14:30:53 2017 -100.72675 -18.82693 -18.81027 -18.80717 -14.22264 -10.01105 -10.00490 -10.00160 -9.95465 -9.95329 -9.95098 -9.20556 -7.03202 -7.01777 -7.01630 -1.12030 -1.00741 -0.96381 -0.84843 -0.79333 -0.75861 -0.70430 -0.66248 -0.60412 -0.56520 -0.52907 -0.49260 -0.47916 -0.47323 -0.46324 -0.44192 -0.42756 -0.39947 -0.38878 -0.36917 -0.35490 -0.34370 -0.29701 -0.29502 -0.27754 -0.27382 -0.26285 -0.23970 -0.23198 -0.14769 -0.07465 -0.05919 -0.04470 0.00623 0.05105 0.06479 0.09543 0.11128 0.13053 0.14268 0.14324 0.17654 0.19429 0.21057 0.22460 0.23716 0.26369 0.29595 0.29897 0.30796 0.31640 0.32833 0.33710 0.35503 0.35866 0.36132 0.37385 0.37416 0.41186 0.43984 0.45835 0.46337 0.49315 0.50164 0.51579 0.52443 0.57189 0.57856 0.60868 0.62871 0.64807 0.65055 0.67068 0.67879 0.69557 0.70841 0.72651 0.73736 0.80304 0.83012 0.85243 0.88300 0.91125 0.95002 0.96357 0.99106 1.03510 1.06292 1.11409 1.17508 1.25379 1.34331 1.39401 1.54285 1.68390 1.73337 5.85624 5.88873 5.91371 8.82102 22.19518 22.48483 22.53476 22.60517 22.62915 22.72515 31.32884 41.44145 41.48353 41.54519 217.72586 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O O N C C C C C C H H H H 0.043474 -0.422135 -0.213628 -0.174853 0.015779 0.552058 -0.518461 -0.332176 0.341774 -0.141877 -0.347891 0.290631 0.267906 0.270826 0.368572 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O O N C C C C C C 0.043474 -0.053563 -0.213628 -0.174853 0.015779 0.552058 -0.227829 -0.332176 0.341774 0.126029 -0.077065 0.00000 -1.70841047e+00 -6.85221386e-01 2.27887124e-04 1.34524961e+02 -4.56409251e+00 1.14896785e+02 4.74685646e-03 -4.86120175e-03 3.47771622e+01 -29.8769 -6.3046 -5.2762 0.0016 0.0020 0.0026 7.4237 98.8787 165.4115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.8565 98.8785 165.4114 205.8010 246.5949 318.8162 332.8237 382.2505 386.1749 415.1518 431.3024 517.1017 540.0105 639.7452 662.3786 669.7026 716.9483 750.4290 828.7380 889.3797 906.0862 958.4844 1015.7130 1095.5536 1124.3816 1148.1261 1192.6220 1229.4790 1281.4189 1372.0196 1387.9329 1422.2535 1473.2136 1584.0299 1615.4348 3156.7965 3167.3318 3188.1869 3585.0453 16.2982 5.7409 7.0661 15.2425 9.5579 6.0313 16.1083 1.1307 7.0657 8.6657 3.3875 6.1245 4.3922 7.2677 8.3206 3.8929 6.6411 11.6874 1.3989 1.5305 6.0787 1.3463 5.7689 2.1070 1.5916 1.2383 13.5592 1.6609 2.1461 5.2409 5.2281 5.2689 3.1865 7.2085 6.8114 1.0915 1.0892 1.0977 1.0663 0.0086 0.0331 0.1139 0.3804 0.3424 0.3612 1.0513 0.0973 0.6208 0.8800 0.3713 0.9649 0.7546 1.7525 2.1509 1.0287 2.0112 3.8778 0.5661 0.7133 2.9404 0.7287 3.5066 1.4900 1.1855 0.9617 11.3629 1.4792 2.0763 5.8126 5.9338 6.2794 4.0748 10.6567 10.4728 6.4085 6.4381 6.5736 8.0746 0.0001 0.6991 1.7724 1.9581 4.8552 0.0197 0.8639 156.8237 6.9426 0.8562 7.0380 8.6931 25.2053 21.1402 5.6986 0.3236 5.1005 31.9691 31.0468 39.9574 3.4263 0.0805 28.8903 31.1250 126.1413 166.2014 252.5152 10.3168 9.1874 17.4961 121.0616 21.1833 167.9090 11.7420 29.1268 9.6451 0.6566 1.5759 59.6404 17 8 8 8 7 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.18 0.00 0.00 -0.10 0.00 0.00 0.61 0.00 0.00 -0.75 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 0.19 0.00 0.00 0.26 0.00 0.00 -0.13 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.10 0.00 0.00 0.03 0.00 0.00 -0.32 0.00 0.00 -0.28 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.41 0.00 0.00 0.49 0.00 0.00 0.05 0.00 0.00 0.26 0.00 0.00 0.18 0.00 0.00 0.17 0.00 0.00 -0.03 0.00 0.00 -0.35 0.00 0.00 -0.44 0.00 0.00 -0.18 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 -0.54 0.00 0.00 0.16 0.00 0.00 0.39 0.00 0.00 0.16 0.00 0.38 0.00 -0.15 -0.23 0.00 0.44 -0.07 0.00 0.02 -0.51 0.00 0.10 -0.17 0.00 -0.13 0.06 0.00 -0.14 0.07 0.00 -0.09 0.09 0.00 -0.09 -0.02 0.00 -0.01 0.01 0.00 -0.02 -0.02 0.00 -0.18 0.06 0.00 0.04 0.03 0.00 0.00 -0.03 0.00 -0.33 -0.26 0.00 0.14 0.24 0.00 0.10 0.39 0.00 -0.21 -0.24 0.00 -0.02 -0.02 0.00 -0.06 -0.18 0.00 0.00 -0.20 0.00 0.07 -0.11 0.00 -0.04 -0.19 0.00 -0.01 0.01 0.00 -0.10 -0.14 0.00 -0.11 -0.02 0.00 0.16 -0.10 0.00 -0.20 -0.16 0.00 -0.14 0.02 0.00 0.43 0.43 0.00 0.00 0.00 -0.07 0.00 0.00 0.19 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.13 0.00 0.00 -0.20 0.00 0.00 0.38 0.00 0.00 -0.22 0.00 0.00 0.20 0.00 0.00 -0.30 0.00 0.00 -0.28 0.00 0.00 0.28 0.00 0.00 -0.51 0.00 0.00 0.38 0.36 -0.19 0.00 -0.13 0.14 0.00 -0.07 0.08 0.00 -0.41 -0.41 0.00 -0.29 -0.01 0.00 -0.13 0.06 0.00 -0.12 0.10 0.00 0.22 0.09 0.00 -0.12 0.14 0.00 0.15 0.19 0.00 0.10 0.18 0.00 -0.01 0.12 0.00 0.04 0.17 0.00 0.20 0.07 0.00 -0.11 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.99 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