Gaussian 09 GINC-KIMIK2027 CBGUSER 000272140 EM64L-G09RevD.01 15-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 271.5923999999998 0 1 AuxInfo=1/0/N:19,17,18,13,12,10,14,11,9,8,16,15,1,6,7,3,2,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:24ClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s1;s4s5;;s8;s8;s8;s9;s10;s7s12s13;s2s6s9;s3s6s11;s10;s11;s17s18;s12;s13;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2307.inp" -scrdir="/scratch/" chk=000272140.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 000272140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 17 17 18 18 19 6 15 16 7 7 15 16 14 9 10 11 12 15 13 17 16 18 14 20 14 21 19 22 19 23 24 1.7079 1.2066 1.2075 1.2195 1.2161 1.4336 1.4336 1.4829 1.4314 1.4229 1.4292 1.3798 1.489 1.423 1.4329 1.4869 1.3824 1.4234 1.1034 1.3833 1.0994 1.3732 1.0932 1.422 1.0981 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 15 4 4 5 9 9 10 8 8 12 8 8 13 8 8 16 9 9 14 10 10 14 7 7 12 2 2 6 3 3 6 10 10 19 11 11 19 17 17 18 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 15 16 16 5 14 14 10 11 11 12 15 15 13 17 17 16 18 18 14 20 20 14 21 21 12 13 13 6 9 9 6 11 11 19 22 22 19 23 23 18 24 24 115.996 116.0638 127.9403 125.6063 116.9135 117.4802 119.3898 121.5682 119.042 120.7403 120.6998 118.5599 119.2922 119.2033 121.5045 120.799 120.4368 118.7642 119.221 121.2709 119.5081 119.7748 119.9884 120.2368 118.7789 119.6392 121.5819 119.8478 125.678 114.4742 119.7678 125.7136 114.5185 120.5459 118.6463 120.8078 120.3847 120.0903 119.5249 120.3872 120.9015 118.7113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 1 1 16 16 1 1 15 15 4 4 5 5 10 10 11 11 9 9 11 11 9 9 10 10 8 8 15 15 8 8 12 12 8 8 17 17 8 8 13 13 8 8 18 18 8 8 16 16 9 9 20 20 10 10 21 21 10 10 22 22 11 11 23 23 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 2 9 2 9 3 11 3 11 12 13 12 13 12 15 12 15 13 17 13 17 16 18 16 18 14 20 14 20 2 6 2 6 14 21 14 21 19 22 19 22 3 6 3 6 19 23 19 23 7 13 7 13 7 12 7 12 18 24 18 24 17 24 17 24 0.0007 179.9716 179.9887 -0.0404 -0.0211 -179.9913 179.9908 0.0207 -179.9567 0.0405 0.0674 -179.9354 -0.0107 179.9866 179.9848 -0.0179 0.0056 -179.9966 -179.9901 0.0078 -0.0036 179.9992 179.9919 -0.0053 0.0076 -179.9936 -179.9897 0.0091 -179.994 0.0371 0.0034 -179.9655 0.0023 -179.9994 -179.9954 0.0028 -0.0043 179.9959 179.9935 -0.0064 -179.9647 0.0034 0.0325 -179.9994 -0.0008 179.9995 -179.998 0.0023 179.9977 0.0005 -0.0012 -179.9983 179.9974 -0.0055 -0.0009 179.9962 -0.0018 179.9994 179.998 -0.0008 0.0044 -179.9968 -179.9959 0.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43191 LenC2= 7246 LenP2D= 24343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.67D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00595 0.01077 0.01159 0.01247 0.01287 0.01587 0.01619 0.01663 0.01666 0.01736 0.01852 0.01943 0.01978 0.01993 0.02071 0.02078 0.02117 0.02158 0.02233 0.04055 0.09793 0.14919 0.15953 0.15994 0.16001 0.16011 0.18112 0.22098 0.22417 0.23345 0.23787 0.24822 0.24882 0.24951 0.24999 0.25000 0.25000 0.25002 0.25067 0.27393 0.28172 0.31724 0.32466 0.32558 0.33393 0.33766 0.33893 0.34439 0.34572 0.35673 0.37784 0.38349 0.38807 0.39986 0.40312 0.40969 0.41676 0.43067 0.46565 0.47428 0.48576 0.48750 0.72414 0.96297 0.99963 1.01398 RFO step: Lambda=-3.30678344D-06. 1 2 3 0.00115776 0.00000209 0.00000000 0.00000236 0.00000130 0.00000130 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.42470 2.37020 2.37201 2.43886 2.43482 2.70269 2.70476 2.81492 2.70839 2.73160 2.70082 2.64394 2.82655 2.69709 2.70985 2.82265 2.65368 2.68412 2.06614 2.64009 2.06776 2.64324 2.07048 2.69295 2.06875 2.06754 2.01868 2.02039 2.24411 2.17187 2.05592 2.05539 2.08680 2.11355 2.08284 2.10695 2.11267 2.06356 2.07836 2.07906 2.12576 2.11428 2.09903 2.06987 2.07190 2.10316 2.10813 2.08196 2.11520 2.08602 2.07103 2.07176 2.14039 2.13386 2.15904 1.99027 2.13127 2.16043 1.99148 2.10256 2.07723 2.10339 2.10263 2.06646 2.11410 2.10025 2.09760 2.08533 0.00244 3.13837 -3.13903 -0.00310 -0.00249 -3.13834 3.13898 0.00313 -3.14157 0.00009 -0.00011 3.14155 -0.00012 3.14159 3.14110 -0.00039 -0.00013 3.14132 -3.14135 0.00010 0.00042 -3.14108 -3.14155 0.00014 0.00028 -3.14156 -3.14142 -0.00007 3.13736 0.00152 -0.00412 -3.13997 0.00020 -3.14158 -3.14125 0.00016 -0.00018 3.14156 3.14126 -0.00017 -3.13732 -0.00158 0.00418 3.13992 -0.00030 3.14155 3.14139 0.00006 3.14145 -0.00022 0.00011 -3.14156 3.14149 -0.00003 0.00008 -3.14144 0.00003 -3.14151 3.14146 -0.00007 0.00022 -3.14143 3.14154 -0.00011 -0.00016 -0.00041 -0.00039 -0.00020 -0.00021 -0.00007 -0.00010 -0.00053 -0.00007 -0.00022 -0.00006 -0.00015 -0.00018 -0.00003 -0.00003 -0.00021 -0.00020 -0.00014 0.00018 -0.00015 0.00004 -0.00018 -0.00005 -0.00021 0.00008 -0.00002 -0.00003 -0.00005 0.00008 0.00042 -0.00016 -0.00026 -0.00003 0.00007 -0.00004 0.00007 -0.00005 -0.00002 0.00000 -0.00005 0.00005 -0.00003 0.00009 -0.00006 -0.00007 0.00008 0.00000 -0.00002 0.00000 0.00002 -0.00007 0.00002 0.00005 0.00006 -0.00003 -0.00003 0.00007 -0.00003 -0.00004 0.00004 -0.00002 -0.00002 -0.00005 0.00008 -0.00003 0.00002 0.00003 -0.00004 -0.00010 0.00013 -0.00010 0.00013 0.00010 -0.00013 0.00010 -0.00013 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00016 -0.00007 0.00016 -0.00008 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00017 0.00007 -0.00016 0.00008 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00062 -0.00026 -0.00024 -0.00035 -0.00043 -0.00052 -0.00054 -0.00023 -0.00021 -0.00034 -0.00008 0.00008 -0.00080 0.00006 -0.00025 -0.00084 -0.00021 -0.00050 0.00033 -0.00036 0.00001 -0.00036 -0.00013 -0.00066 0.00021 -0.00006 -0.00010 -0.00018 0.00027 0.00066 -0.00017 -0.00050 0.00008 0.00010 -0.00017 0.00017 -0.00019 0.00001 -0.00006 -0.00018 0.00023 -0.00008 0.00026 -0.00019 -0.00056 0.00020 0.00036 -0.00033 0.00032 0.00001 -0.00035 -0.00035 0.00070 -0.00002 0.00001 0.00000 -0.00003 0.00013 -0.00011 0.00025 0.00000 -0.00025 -0.00020 0.00008 0.00012 0.00004 -0.00006 0.00002 -0.00229 0.00309 -0.00240 0.00298 0.00242 -0.00311 0.00253 -0.00300 -0.00013 -0.00021 0.00010 0.00002 0.00012 0.00001 0.00048 0.00037 0.00012 0.00026 -0.00023 -0.00010 -0.00040 -0.00049 -0.00003 -0.00013 -0.00028 -0.00005 -0.00017 0.00006 0.00401 -0.00146 0.00390 -0.00157 -0.00020 -0.00002 -0.00033 -0.00016 0.00017 0.00002 0.00031 0.00016 -0.00413 0.00151 -0.00404 0.00160 0.00029 0.00004 0.00019 -0.00005 0.00012 0.00021 -0.00011 -0.00002 0.00012 0.00003 -0.00005 -0.00014 -0.00002 -0.00008 0.00013 0.00007 -0.00021 -0.00016 0.00004 0.00010 -0.00003 -0.00017 -0.00017 -0.00002 0.00004 0.00031 0.00028 -0.00094 0.00009 -0.00008 0.00001 -0.00034 0.00038 -0.00012 0.00018 0.00036 -0.00015 0.00028 0.00008 0.00010 0.00010 0.00001 0.00002 0.00026 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00054 -0.00028 -0.00026 -0.00016 0.00012 0.00005 0.00004 0.00000 -0.00004 0.00005 0.00003 -0.00009 -0.00003 0.00000 0.00003 0.00035 0.00009 -0.00044 0.00031 -0.00031 0.00000 0.00016 0.00043 -0.00059 0.00019 -0.00013 -0.00006 0.00022 -0.00022 0.00000 -0.00009 -0.00007 0.00016 0.00001 0.00028 -0.00029 0.00000 0.00019 -0.00018 -0.00021 0.00016 -0.00022 0.00015 -0.00001 -0.00011 0.00000 -0.00010 0.00007 0.00009 0.00001 0.00002 0.00001 0.00003 0.00003 0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00027 -0.00011 0.00028 -0.00010 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00009 0.00001 -0.00007 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00065 -0.00043 -0.00041 -0.00037 -0.00039 -0.00020 -0.00026 -0.00118 -0.00011 -0.00042 -0.00007 -0.00027 -0.00042 -0.00006 -0.00007 -0.00048 -0.00036 -0.00021 0.00041 -0.00026 0.00010 -0.00036 -0.00012 -0.00039 0.00020 -0.00006 -0.00008 -0.00016 0.00024 0.00121 -0.00045 -0.00076 -0.00009 0.00021 -0.00013 0.00021 -0.00019 -0.00002 0.00000 -0.00014 0.00014 -0.00011 0.00027 -0.00016 -0.00021 0.00029 -0.00008 -0.00002 0.00000 0.00001 -0.00019 0.00008 0.00011 0.00017 -0.00011 -0.00005 0.00019 -0.00007 -0.00011 0.00016 -0.00007 -0.00009 -0.00019 0.00036 -0.00017 0.00003 0.00013 -0.00016 -0.00250 0.00325 -0.00262 0.00313 0.00241 -0.00322 0.00253 -0.00310 -0.00006 -0.00012 0.00011 0.00004 0.00013 0.00004 0.00051 0.00042 0.00012 0.00026 -0.00026 -0.00011 -0.00039 -0.00050 -0.00001 -0.00013 -0.00029 -0.00003 -0.00020 0.00006 0.00427 -0.00157 0.00418 -0.00167 -0.00019 -0.00001 -0.00034 -0.00016 0.00019 0.00003 0.00033 0.00018 -0.00422 0.00153 -0.00411 0.00164 0.00029 0.00004 0.00018 -0.00007 0.00015 0.00021 -0.00011 -0.00004 0.00010 0.00003 -0.00008 -0.00015 -0.00002 -0.00009 0.00014 0.00007 -0.00022 -0.00016 0.00004 0.00010 3.42406 2.36977 2.37159 2.43849 2.43443 2.70248 2.70450 2.81374 2.70828 2.73118 2.70075 2.64367 2.82613 2.69703 2.70978 2.82217 2.65332 2.68391 2.06655 2.63984 2.06786 2.64288 2.07037 2.69256 2.06895 2.06749 2.01860 2.02023 2.24436 2.17308 2.05547 2.05463 2.08671 2.11376 2.08271 2.10716 2.11249 2.06353 2.07836 2.07892 2.12591 2.11418 2.09930 2.06971 2.07169 2.10345 2.10805 2.08194 2.11521 2.08604 2.07085 2.07184 2.14050 2.13403 2.15893 1.99022 2.13146 2.16035 1.99137 2.10272 2.07716 2.10330 2.10244 2.06682 2.11393 2.10029 2.09773 2.08517 -0.00007 -3.14157 3.14153 0.00003 -0.00008 -3.14157 3.14151 0.00002 3.14155 -0.00003 -0.00001 -3.14159 0.00001 -3.14156 -3.14158 0.00003 -0.00001 3.14158 3.14158 -0.00001 0.00003 -3.14158 -3.14157 0.00001 -0.00001 -3.14159 3.14157 -0.00001 -3.14155 -0.00006 0.00006 3.14155 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14154 -0.00005 0.00007 3.14156 -0.00001 -3.14159 3.14157 -0.00001 -3.14159 0.00000 0.00000 3.14158 3.14159 0.00000 0.00000 -3.14158 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000531 0.000113 0.006425 0.001158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.527345e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 17 17 18 18 19 6 15 16 7 7 15 16 14 9 10 11 12 15 13 17 16 18 14 20 14 21 19 22 19 23 24 1.8123 1.2543 1.2552 1.2906 1.2885 1.4302 1.4313 1.4896 1.4332 1.4455 1.4292 1.3991 1.4957 1.4272 1.434 1.4937 1.4043 1.4204 1.0934 1.3971 1.0942 1.3987 1.0957 1.425 1.0947 1.0941 -DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 15 4 4 5 9 9 10 8 8 12 8 8 13 8 8 16 9 9 14 10 10 14 7 7 12 2 2 6 3 3 6 10 10 19 11 11 19 17 17 18 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 15 16 16 5 14 14 10 11 11 12 15 15 13 17 17 16 18 18 14 20 20 14 21 21 12 13 13 6 9 9 6 11 11 19 22 22 19 23 23 18 24 24 115.6619 115.76 128.5782 124.439 117.7957 117.7654 119.5649 121.0973 119.3378 120.7196 121.0473 118.2331 119.0815 119.1213 121.7972 121.1395 120.2657 118.5948 118.711 120.5022 120.7868 119.2875 121.1922 119.5203 118.6616 118.703 122.6354 122.261 123.7039 114.0343 122.1126 123.7833 114.1032 120.4679 119.0165 120.5157 120.4716 118.3994 121.1289 120.3357 120.1836 119.4806 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 1 1 16 16 1 1 15 15 4 4 5 5 10 10 11 11 9 9 11 11 9 9 10 10 8 8 15 15 8 8 12 12 8 8 17 17 8 8 13 13 8 8 18 18 8 8 16 16 9 9 20 20 10 10 21 21 10 10 22 22 11 11 23 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 15 15 15 15 16 16 16 16 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 2 9 2 9 3 11 3 11 12 13 12 13 12 15 12 15 13 17 13 17 16 18 16 18 14 20 14 20 2 6 2 6 14 21 14 21 19 22 19 22 3 6 3 6 19 23 19 23 7 13 7 13 7 12 7 12 18 24 18 24 17 24 17 0.1396 -180.1846 180.1467 -0.1774 -0.1428 -179.8137 179.85 0.1791 180.0011 0.0053 -0.0064 -180.0023 -0.0066 -180.0003 -180.0284 -0.0221 -0.0073 179.9845 180.0141 0.0059 0.0239 -179.9704 -179.9978 0.0079 0.0162 -179.9979 180.0101 -0.004 -180.2425 0.087 -0.2363 180.0931 0.0112 180.0007 -179.9804 0.0091 -0.0106 -180.0016 -180.019 -0.01 -179.755 -0.0903 0.2394 179.9041 -0.0172 -180.0023 179.9883 0.0033 -180.0081 -0.0124 0.0061 180.0018 179.9942 -0.0015 0.0045 -179.9912 0.0015 180.0049 -180.0076 -0.0042 0.0126 -179.9908 179.9973 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.5923999999998 AuxInfo=1/0/N:19,17,18,13,12,10,14,11,9,8,16,15,1,6,7,3,2,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:24ClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s1;s4s5;;s8;s8;s8;s9;s10;s7s12s13;s2s6s9;s3s6s11;s10;s11;s17s18;s12;s13;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.825232 0.000000 2.825602 4.573838 0.000000 8.695332 6.380062 8.608473 0.000000 7.651295 4.993349 8.258946 2.166303 0.000000 1.707909 2.287515 2.287360 7.181325 6.396943 0.000000 7.635148 5.212271 7.816709 1.219479 1.216097 6.198300 0.000000 4.522537 3.665371 3.663648 4.969206 4.961614 2.814629 4.289241 0.000000 4.023458 2.401784 4.146032 4.723539 4.113051 2.457786 3.764485 1.431402 0.000000 5.945473 4.861439 4.854947 4.143660 4.738277 4.237566 3.787039 1.422943 2.464304 0.000000 4.022530 4.145193 2.401036 6.367972 6.367382 2.456654 5.718290 1.429163 2.496664 2.457990 0.000000 5.134709 2.861772 5.525568 3.584904 2.734545 3.722266 2.501499 2.443774 1.379844 2.835525 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-0.00191 0.17519 0.00224 0.60754 -0.32604 -1.11650 -0.32935 -0.36666 0.01083 -0.31373 -0.72271 1.19237 -0.37226 1.56282 -0.52341 -0.09410 0.82677 0.09830 -0.00540 -0.18542 -2.17776 0.17532 1.57749 2.41809 -0.27816 0.25784 0.11564 0.46577 0.66493 -2.85134 0.02354 0.16524 0.22188 -0.16346 0.00000 -0.04141 0.01618 -0.02349 -0.03557 -0.08213 0.04610 0.00939 -0.08554 0.01590 -0.02269 0.05340 0.05222 0.03084 -0.05687 -0.01398 -0.03363 -0.00449 0.00200 0.00480 0.01301 0.01974 -0.00557 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74389 1.22394 0.97503 1.01046 1.11852 0.87958 1.79009 1.79084 1.80503 0.22816 0.22807 0.22735 0.76726 0.77701 0.95136 0.61625 0.63004 0.97420 1.13246 0.85918 0.97595 0.84102 1.31373 1.08427 1.00678 0.42137 0.18251 0.34538 1.13246 0.85918 0.97568 0.83883 1.08593 1.31122 1.00856 0.18688 0.42172 0.34766 1.13260 0.85892 0.98297 0.90492 1.17284 1.13165 1.04497 0.30742 0.28572 0.35182 1.13260 0.85891 0.98433 0.90444 1.36578 0.94348 1.03895 0.41543 0.16946 0.34680 1.15945 0.83068 0.82871 0.88875 0.91551 0.91964 1.17682 0.23062 0.22770 0.47161 1.15948 0.83052 0.90039 0.55756 1.02732 0.97410 0.98631 0.18111 0.06136 0.29156 1.17428 0.81363 0.74991 0.49755 0.93111 0.92720 0.77144 -0.10344 -0.07390 0.19920 1.17427 0.81372 0.74980 0.47372 0.92451 0.90810 0.80685 -0.07286 -0.22125 0.23795 1.17430 0.81377 0.75489 0.42312 0.92088 0.92944 0.78078 -0.28698 -0.22290 0.21247 1.17427 0.81376 0.75163 0.45866 0.90446 0.92764 0.80884 -0.19011 -0.06254 0.23530 1.17435 0.81389 0.75132 0.64307 0.92430 0.97600 0.72077 0.18482 0.17396 0.18420 1.17436 0.81386 0.75358 0.61982 0.94975 0.94685 0.72283 0.18774 0.24185 0.20256 1.17434 0.81389 0.76475 0.37129 0.79932 0.95118 0.84299 -0.05715 -0.29710 0.22945 1.17444 0.81382 0.79094 0.19118 0.85700 0.90480 0.76321 0.08642 0.08399 0.14520 1.17445 0.81382 0.79153 0.19366 0.90709 0.85490 0.76155 0.08318 0.08972 0.14644 1.17438 0.81395 0.75787 0.55542 0.95609 0.92590 0.73554 0.17085 0.10993 0.22431 1.17439 0.81394 0.75732 0.59587 0.96945 0.92736 0.71232 0.15760 0.04769 0.19947 1.17437 0.81410 0.75486 0.53441 0.92534 0.95142 0.75055 -0.04724 0.13945 0.23065 0.49562 0.18299 0.50336 0.19828 0.51472 0.22480 0.50708 0.21142 0.51457 0.23494 0.6365 5.8496 -0.0016 5.8841 -142.1651 -108.5380 -112.3538 -2.6490 -0.0006 0.0014 -21.1461 12.4809 8.6652 -2.6490 -0.0006 0.0014 -11.4425 138.5648 -0.0181 -4.2333 31.1644 -0.0418 -27.3043 6.0339 -0.0087 -0.0294 -5397.7065 -2274.7758 -111.2287 61.2265 0.0512 186.6109 0.0419 0.0508 0.0966 -1089.1052 -748.0097 -435.2890 0.1092 0.0743 62.6641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.5923999999998 AuxInfo=1/0/N:19,17,18,13,12,10,14,11,9,8,16,15,1,6,7,3,2,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:24ClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s1;s4s5;;s8;s8;s8;s9;s10;s7s12s13;s2s6s9;s3s6s11;s10;s11;s17s18;s12;s13;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.940858 0.000000 2.941723 4.703959 0.000000 8.872333 6.446239 8.726230 0.000000 7.763897 4.977779 8.368708 2.281780 0.000000 1.812276 2.352370 2.352496 7.262150 6.440301 0.000000 7.738918 5.202639 7.879768 1.290588 1.288454 6.211785 0.000000 4.630778 3.707987 3.704907 5.039779 5.030585 2.818505 4.303201 0.000000 4.119914 2.427436 4.197164 4.807516 4.171577 2.454639 3.781668 1.433220 0.000000 6.076275 4.913165 4.906968 4.190710 4.817025 4.264004 3.795961 1.445501 2.487570 0.000000 4.120251 4.197319 2.427286 6.437653 6.433007 2.454762 5.732363 1.429210 2.492529 2.481239 0.000000 5.237108 2.859866 5.596077 3.659282 2.773118 3.735504 2.503189 2.461774 1.399112 2.861681 3.770686 0.000000 6.885739 5.129517 6.161765 2.763662 3.635605 5.113530 2.483880 2.476290 2.846379 1.427239 3.778716 2.471760 0.000000 6.514275 4.278651 6.416580 2.382741 2.380586 4.880092 1.489592 2.813625 2.425760 2.437149 4.242773 1.420375 1.397076 0.000000 2.752222 1.254256 3.701387 6.127283 5.080803 1.430200 4.987155 2.550021 1.495744 3.867718 2.943385 2.484898 4.341788 3.788193 0.000000 2.754557 3.701873 1.255212 7.515414 7.113728 1.431296 6.637056 2.545903 2.942321 3.861557 1.493681 4.341378 5.022178 5.183502 2.578193 0.000000 6.887180 6.172451 5.121962 5.107458 6.109194 5.116243 4.983902 2.482604 3.791065 1.433989 2.843627 4.295327 2.500029 3.762415 5.032625 4.336747 0.000000 5.246709 5.601496 2.870027 7.035314 7.415321 3.743411 6.545787 2.457173 3.772610 2.845603 1.404267 4.918946 4.272630 5.089266 4.347640 2.492159 2.449635 0.000000 6.541809 6.452741 4.294543 6.464700 7.276058 4.910736 6.230611 2.847269 4.280417 2.459041 2.456082 5.129652 3.772573 4.895942 5.220449 3.811309 1.398742 1.425048 0.000000 5.319666 2.547440 6.210355 4.000096 2.450610 4.096977 2.719450 3.455814 2.169291 3.954943 4.658798 1.093354 3.456615 2.191495 2.688034 4.980105 5.388663 5.895159 6.198513 0.000000 7.969789 6.195001 7.098155 2.409853 3.953989 6.187782 2.675212 3.479678 3.940059 2.202713 4.678319 3.452123 1.094210 2.157682 5.435090 6.008245 2.764031 4.940353 4.155441 4.343608 0.000000 7.966986 7.090383 6.196684 4.943611 6.325924 6.184199 5.100866 3.472105 4.670008 2.186547 3.939271 4.935790 2.729409 4.117776 6.003373 5.432375 1.095651 3.446769 2.171012 6.011333 2.538330 0.000000 5.295729 6.188888 2.523569 8.129423 8.452294 4.073602 7.619377 3.438901 4.642555 3.940239 2.152382 5.880395 5.367137 6.152069 4.959743 2.662741 3.445920 1.094738 2.200500 6.804189 6.022766 4.358953 0.000000 7.428198 7.524770 4.944313 7.249991 8.245743 5.878766 7.145396 3.941276 5.374461 3.452620 3.440397 6.200601 4.662448 5.876319 6.284597 4.673814 2.166189 2.182294 1.094097 7.276545 4.865781 2.505168 2.529473 0.000000 0.5466946 0.2492743 0.1712089 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= 201 201 201 201 201 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43191 LenC2= 7220 LenP2D= 24204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.84D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1329.00512970944 -1328.12499822371 0.880131485730 -1328.96960271819 -0.844604494479 -1329.40910343275 -0.439500714560 -1329.44381901679 -0.034715584032 -1329.48287409973 -0.039055082946 -1329.48521861445 -0.002344514724 -1329.48777727813 -0.002558663673 -1329.48807827785 -0.000300999720 -1329.48811299233 -0.000034714478 -1329.48811726540 -0.000004273071 -1329.48828133489 -0.000164069489 -1329.48828145032 -0.000000115436 -1329.48828144429 0.000000006029 -1329.48828165177 -0.000000207481 -1329.48828167772 -0.000000025942 -1329.48828168075 -0.000000003033 -1329.48828168121 -0.000000000459 -1329.48828168128 -0.000000000073 -1329.48828168125 0.000000000031 -1329.48828168 20 1.325598324353e+03 -6.053018637356e+03 1.933566371367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953162. IVT= 150886 IEndB= 150886 NGot= 939524096 MDV= 703135495 LenX= 703135495 LenY= 703091790 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.50421677e-01 2.30140470e+00 -6.40435306e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.032935907 -0.032272074 0.000009241 -0.021295352 -0.070075003 -0.000029110 0.069385453 0.022734778 0.000008853 -0.065752183 0.070929812 -0.000079877 -0.018388045 -0.097297215 0.000083390 -0.032292519 0.031032737 -0.000044080 0.067763098 0.023115748 0.000019397 0.007177137 -0.006044286 0.000001714 0.012646032 0.004409585 -0.000020939 -0.006143575 0.007759395 0.000006713 -0.002892134 -0.014244750 -0.000022452 -0.018857980 -0.010189295 -0.000000060 -0.005968457 0.012257195 -0.000005666 0.015928476 -0.005501808 -0.000020399 0.016794438 0.058895945 0.000066810 -0.058241043 -0.017918028 0.000031483 -0.019393949 -0.002992349 -0.000000064 0.008537997 0.015054657 -0.000002772 0.016873807 0.008492661 0.000000079 0.002971043 0.005356548 -0.000002695 0.001330428 -0.003124671 -0.000001729 -0.001243142 0.001209733 0.000000938 -0.001343054 -0.003212609 0.000000757 -0.000532383 0.001623295 0.000000466 0.097297215 0.026138289 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1329.51336709746 -1329.51346704393 -0.000099946473 -1329.51346122971 0.000005814217 -1329.51346859072 -0.000007361004 -1329.51346819913 0.000000391590 -1329.51346863292 -0.000000433789 -1329.51346884943 -0.000000216516 -1329.51346885046 -0.000000001026 -1329.51346885066 -0.000000000203 -1329.51346885065 0.000000000011 -1329.51346885 10 1.324369426176e+03 -6.009323352536e+03 1.912532651827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953162. IVT= 150886 IEndB= 150886 NGot= 939524096 MDV= 703135495 LenX= 703135495 LenY= 703091790 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.752373 -18.822626 -18.821726 -18.788586 -18.788460 -14.233102 -14.120441 -10.057333 -10.056893 -10.006752 -9.982439 -9.979932 -9.979867 -9.975487 -9.975130 -9.969936 -9.966533 -9.964794 -9.960639 -9.228753 -7.059033 -7.039036 -7.038601 -1.132210 -1.011951 -0.994685 -0.977298 -0.907075 -0.865649 -0.821025 -0.792887 -0.757882 -0.749735 -0.728503 -0.675881 -0.659355 -0.624806 -0.616018 -0.586651 -0.542158 -0.520031 -0.511468 -0.504927 -0.491092 -0.486495 -0.462681 -0.459779 -0.453588 -0.440436 -0.436526 -0.422105 -0.412780 -0.402035 -0.400053 -0.394132 -0.391201 -0.362936 -0.357280 -0.342227 -0.329834 -0.306971 -0.299159 -0.289839 -0.284043 -0.277917 -0.270138 -0.259835 -0.258867 -0.256511 -0.246319 -0.165186 -0.150163 -0.125743 -0.098900 -0.089881 -0.063647 -0.003108 0.011818 0.032819 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22.435567 22.456546 22.521734 22.538656 22.560941 22.575493 22.633874 22.663511 22.694391 22.719623 22.752139 31.323082 31.415252 41.428256 41.511509 41.526060 41.542147 217.475092 137.017382 29.116564 29.116678 29.116788 29.116839 22.046716 22.045700 15.955434 15.955658 15.953764 15.951523 15.952254 15.952368 15.952634 15.951944 15.952679 15.954141 15.954081 15.955212 21.401328 20.477646 20.502777 20.503047 2.499974 2.400533 2.624890 2.818907 2.385584 1.570181 1.651437 2.014623 2.027807 2.246486 1.774354 1.976977 1.855776 1.683882 1.633009 1.900470 1.480234 1.870118 2.061344 1.493923 1.694349 1.753015 2.167282 1.632342 1.239531 1.894639 1.667235 1.635866 2.217879 1.134465 1.982255 1.772428 1.462248 1.661476 1.631772 1.314206 1.742686 1.755034 2.447483 2.314836 1.416657 2.397895 2.419263 2.590817 2.299058 1.530678 2.535655 2.094507 2.054050 3.106786 1.774131 1.686756 2.058725 2.036478 1.884063 2.836815 1.431509 2.162923 1.701039 1.693877 2.088838 1.714756 2.176009 1.619641 2.541553 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57.403081 57.398248 57.392471 57.381136 80.066913 80.069747 105.851473 105.843234 105.842642 105.837673 561.715610 1.324369426176D+03 PT1756.800S 2018-03-15T00:21:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O O O N N C C C C C C C C C C C C H H H H H 0.262929 -0.162635 -0.168119 -0.173821 -0.160169 -0.649496 0.030303 0.113011 0.205185 0.500234 0.178098 -0.546686 -0.613216 0.407046 0.188997 0.183664 -0.424226 -0.355419 -0.227907 0.321389 0.298360 0.260486 0.281499 0.250493 0.00000 -14.23310 -14.12044 -10.05733 -10.05689 -10.00675 -9.98244 -9.97993 -9.97987 -9.97549 -9.97513 -9.96994 -9.96653 -9.96479 -9.96064 -9.22875 -7.05903 -7.03904 -7.03860 -1.13221 -1.01195 -0.99468 -0.97730 -0.90708 -0.86565 -0.82102 -0.79289 -0.75788 -0.74974 -0.72850 -0.67588 -0.65935 -0.62481 -0.61602 -0.58665 -0.54216 -0.52003 -0.51147 -0.50493 -0.49109 -0.48650 -0.46268 -0.45978 -0.45359 -0.44044 -0.43653 -0.42211 -0.41278 -0.40204 -0.40005 -0.39413 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165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74392 1.22390 0.97549 1.01043 1.12174 0.88262 1.78931 1.79001 1.80512 0.22854 0.22845 0.22752 0.75161 0.76093 0.95041 0.64883 0.66100 0.98410 1.13256 0.85909 0.98060 0.86218 1.30392 1.05351 1.00599 0.42726 0.20462 0.35741 1.13256 0.85910 0.98017 0.86049 1.05594 1.30055 1.00792 0.20931 0.42752 0.35995 1.13277 0.85881 0.99263 0.92865 1.14203 1.10373 1.03851 0.32469 0.30514 0.36843 1.13278 0.85879 0.99422 0.92915 1.35924 0.89202 1.03020 0.43559 0.18681 0.36285 1.15958 0.83063 0.83627 0.87873 0.89561 0.89952 1.16477 0.21098 0.20658 0.45601 1.15966 0.83046 0.89418 0.64815 0.99842 0.94787 0.96275 0.16981 0.05937 0.31117 1.17431 0.81365 0.74896 0.51192 0.92689 0.92224 0.76892 -0.11657 -0.08511 0.19964 1.17430 0.81375 0.74888 0.49640 0.91622 0.90320 0.80459 -0.06394 -0.22552 0.24205 1.17432 0.81379 0.75434 0.43736 0.91473 0.92402 0.77887 -0.28080 -0.22514 0.21421 1.17430 0.81379 0.75048 0.48231 0.89966 0.91914 0.80664 -0.19902 -0.05964 0.23913 1.17437 0.81389 0.75401 0.63739 0.91646 0.98072 0.71618 0.18126 0.16834 0.18148 1.17438 0.81387 0.75484 0.62465 0.95069 0.94106 0.71875 0.18018 0.23514 0.20298 1.17438 0.81392 0.76506 0.37535 0.78867 0.94844 0.84194 -0.08744 -0.28443 0.22819 1.17451 0.81386 0.78988 0.23859 0.84532 0.89455 0.75448 0.10002 0.06885 0.15774 1.17451 0.81386 0.79035 0.24184 0.89646 0.84325 0.75270 0.06880 0.10289 0.15908 1.17441 0.81397 0.75773 0.57375 0.94819 0.92419 0.72832 0.17075 0.10358 0.22650 1.17442 0.81395 0.75911 0.59781 0.97197 0.91744 0.70569 0.15344 0.05101 0.19916 1.17440 0.81412 0.75531 0.54365 0.91533 0.94958 0.74588 -0.03922 0.13637 0.23375 0.49830 0.17261 0.50410 0.19268 0.51302 0.22553 0.50727 0.20659 0.51300 0.23670 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O O O N N C C C C C C C C C C C C H H H H H 0.216078 -0.187150 -0.193513 -0.195379 -0.181662 -0.538670 0.018171 0.135153 0.190069 0.494290 0.173217 -0.524081 -0.596537 0.435918 0.162207 0.156271 -0.421393 -0.344020 -0.229171 0.329091 0.303223 0.261455 0.286133 0.250299 0.00000 3.32789123e-01 2.43859838e+00 -3.90889716e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8459 6.1983 -0.0099 6.2558 -144.7540 -108.3658 -113.1415 -3.4739 -0.0144 0.0150 -22.6669 13.7213 8.9456 -3.4739 -0.0144 0.0150 -5.0072 145.7072 -0.0647 -3.6242 32.5482 -0.1060 -27.7079 7.2298 -0.0332 -0.0270 -5573.6548 -2329.4841 -112.6034 48.5281 -0.1429 191.3240 0.5050 -0.2188 0.3911 -1111.0247 -772.0164 -448.5051 -0.0180 0.0191 66.3722 0 -1329.5134689 9.7E-9 1.779E-4 -16.8522932,10.2014787,6.6508145,-2.582748,-0.0107312,0.0111549 C01 [X(C12H5Cl1N2O4)] 0.3327891 2.4385984 -0.0039089 @ -0.000112482 0.000111525 -0.000023868 0.000040527 0.000405723 -0.000263286 -0.000388752 -0.000054223 -0.000269021 0.000306686 0.000026402 0.000004577 0.000312362 0.000152863 0.000004901 -0.000036346 0.000049354 -0.000300199 -0.000113870 -0.000011941 -0.000014391 0.000001815 0.000011905 -0.000008972 -0.000121231 -0.000013203 -0.000198826 0.000061230 -0.000111756 0.000017807 0.000010903 0.000125687 -0.000200170 0.000103201 0.000168527 -0.000041257 0.000003904 -0.000167763 0.000006577 -0.000304709 -0.000057603 0.000021857 -0.000073925 -0.000311999 0.000634154 0.000294173 0.000070370 0.000648403 0.000201665 0.000010005 0.000002042 -0.000141181 -0.000123445 -0.000045123 -0.000077541 -0.000155233 0.000018042 -0.000086834 -0.000160519 0.000006281 -0.000025605 0.000036765 -0.000003937 0.000040460 -0.000035277 -0.000004217 0.000071591 0.000068720 0.000006930 0.000033961 -0.000034882 0.000001699 271.5923999999998 AuxInfo=1/0/N:19,17,18,13,12,10,14,11,9,8,16,15,1,6,7,3,2,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:24ClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s1;s4s5;;s8;s8;s8;s9;s10;s7s12s13;s2s6s9;s3s6s11;s10;s11;s17s18;s12;s13;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000272140 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H5ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.5923999999998 0 1 AuxInfo=1/0/N:19,17,18,13,12,10,14,11,9,8,16,15,1,6,7,3,2,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:24ClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s1;s4s5;;s8;s8;s8;s9;s10;s7s12s13;s2s6s9;s3s6s11;s10;s11;s17s18;s12;s13;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2860.inp" -scrdir="/scratch/" chk=000272140-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 000272140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000647 0.000184 0.006355 0.001680 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.979293e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1442.9078598599 208 488 208 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.5923999999998 AuxInfo=1/0/N:19,17,18,13,12,10,14,11,9,8,16,15,1,6,7,3,2,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:24ClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s1;s4s5;;s8;s8;s8;s9;s10;s7s12s13;s2s6s9;s3s6s11;s10;s11;s17s18;s12;s13;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.940858 0.000000 2.941723 4.703959 0.000000 8.872333 6.446238 8.726229 0.000000 7.763897 4.977778 8.368707 2.281779 0.000000 1.812276 2.352370 2.352496 7.262149 6.440300 0.000000 7.738918 5.202638 7.879768 1.290587 1.288453 6.211784 0.000000 4.630779 3.707987 3.704907 5.039779 5.030585 2.818506 4.303201 0.000000 4.119914 2.427436 4.197163 4.807516 4.171577 2.454638 3.781668 1.433221 0.000000 6.076275 4.913164 4.906967 4.190710 4.817024 4.264003 3.795961 1.445500 2.487570 0.000000 4.120250 4.197319 2.427285 6.437653 6.433006 2.454761 5.732363 1.429210 2.492529 2.481239 0.000000 5.237108 2.859865 5.596077 3.659282 2.773117 3.735504 2.503189 2.461774 1.399112 2.861681 3.770686 0.000000 6.885739 5.129517 6.161764 2.763662 3.635604 5.113529 2.483881 2.476289 2.846379 1.427239 3.778716 2.471760 0.000000 6.514275 4.278650 6.416579 2.382741 2.380586 4.880092 1.489593 2.813624 2.425760 2.437149 4.242773 1.420375 1.397076 0.000000 2.752222 1.254256 3.701387 6.127282 5.080803 1.430200 4.987155 2.550022 1.495744 3.867718 2.943385 2.484898 4.341788 3.788193 0.000000 2.754557 3.701874 1.255211 7.515414 7.113728 1.431297 6.637057 2.545904 2.942322 3.861557 1.493681 4.341378 5.022179 5.183503 2.578193 0.000000 6.887180 6.172451 5.121961 5.107458 6.109194 5.116243 4.983902 2.482604 3.791066 1.433989 2.843627 4.295327 2.500030 3.762416 5.032626 4.336747 0.000000 5.246709 5.601495 2.870026 7.035314 7.415320 3.743410 6.545787 2.457173 3.772610 2.845603 1.404267 4.918946 4.272630 5.089265 4.347640 2.492158 2.449635 0.000000 6.541809 6.452740 4.294543 6.464699 7.276057 4.910736 6.230611 2.847269 4.280416 2.459041 2.456082 5.129652 3.772573 4.895941 5.220448 3.811309 1.398742 1.425048 0.000000 5.319666 2.547440 6.210355 4.000095 2.450610 4.096977 2.719449 3.455814 2.169291 3.954942 4.658798 1.093353 3.456615 2.191495 2.688034 4.980106 5.388663 5.895159 6.198513 0.000000 7.969789 6.195001 7.098155 2.409853 3.953989 6.187782 2.675213 3.479678 3.940060 2.202714 4.678320 3.452123 1.094210 2.157682 5.435090 6.008245 2.764031 4.940353 4.155441 4.343608 0.000000 7.966986 7.090383 6.196684 4.943612 6.325924 6.184200 5.100867 3.472105 4.670009 2.186547 3.939272 4.935791 2.729410 4.117776 6.003373 5.432375 1.095652 3.446770 2.171012 6.011334 2.538330 0.000000 5.295729 6.188888 2.523569 8.129424 8.452293 4.073602 7.619377 3.438902 4.642555 3.940239 2.152383 5.880395 5.367137 6.152069 4.959743 2.662740 3.445920 1.094738 2.200500 6.804189 6.022766 4.358953 0.000000 7.428198 7.524770 4.944313 7.249992 8.245742 5.878767 7.145396 3.941276 5.374461 3.452621 3.440398 6.200601 4.662448 5.876319 6.284598 4.673814 2.166189 2.182295 1.094098 7.276545 4.865781 2.505168 2.529473 0.000000 C12H5ClN2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.5923999999998 AuxInfo=1/0/N:19,17,18,13,12,10,14,11,9,8,16,15,1,6,7,3,2,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:24ClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s1;s4s5;;s8;s8;s8;s9;s10;s7s12s13;s2s6s9;s3s6s11;s10;s11;s17s18;s12;s13;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.5466946 0.2492743 0.1712089 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= 8256 NPrTT= 43191 LenC2= 7220 LenP2D= 24204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.84D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1328.99967508862 -1327.55829473909 1.441380349530 -1326.06466674746 1.493627991633 -1327.08140356567 -1.016736818207 -1329.39141411884 -2.310010553173 -1329.40395992443 -0.012545805593 -1329.49564318780 -0.091683263367 -1329.50289251930 -0.007249331496 -1329.51038651790 -0.007493998603 -1329.51286085341 -0.002474335510 -1329.51317946134 -0.000318607928 -1329.51321794187 -0.000038480532 -1329.51322428846 -0.000006346595 -1329.51328215235 -0.000057863888 -1329.51326525742 0.000016894937 -1329.51328391302 -0.000018655602 -1329.51328470882 -0.000000795806 -1329.51328469982 0.000000009004 -1329.51328476890 -0.000000069077 -1329.51328479254 -0.000000023640 -1329.51328479373 -0.000000001193 -1329.51328479380 -0.000000000073 -1329.51328479380 0.000000000005 -1329.51328479383 -0.000000000035 -1329.51328479 24 1.324370318825e+03 -6.009325877413e+03 1.912534413935e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953498. IVT= 151222 IEndB= 151222 NGot= 939524096 MDV= 703135159 LenX= 703135159 LenY= 703091454 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= 21736 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240809741. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.29D-14 1.33D-09 XBig12= 9.47D+02 1.70D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.29D-14 1.33D-09 XBig12= 7.07D+02 5.33D+00. 72 vectors produced by pass 2 Test12= 1.29D-14 1.33D-09 XBig12= 2.16D+00 2.17D-01. 72 vectors produced by pass 3 Test12= 1.29D-14 1.33D-09 XBig12= 3.60D-03 1.24D-02. 71 vectors produced by pass 4 Test12= 1.29D-14 1.33D-09 XBig12= 1.54D-06 2.52D-04. 28 vectors produced by pass 5 Test12= 1.29D-14 1.33D-09 XBig12= 1.51D-10 1.38D-06. 2 vectors produced by pass 6 Test12= 1.29D-14 1.33D-09 XBig12= 5.63D-14 3.99D-08. 2 vectors produced by pass 7 Test12= 1.29D-14 1.33D-09 XBig12= 2.68D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 391 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.492 -7.119 229.559 0.006 -0.018 59.542 582.766 -25.098 612.193 0.034 -0.074 90.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1648.700S 2018-03-15T00:28:13.000+01:00 -100.75235 -18.82262 -18.82172 -18.78858 -18.78845 -14.23310 -14.12043 -10.05732 -10.05688 -10.00674 -9.98241 -9.97991 -9.97984 -9.97547 -9.97510 -9.96992 -9.96651 -9.96477 -9.96062 -9.22873 -7.05901 -7.03901 -7.03857 -1.13220 -1.01194 -0.99468 -0.97729 -0.90707 -0.86564 -0.82101 -0.79288 -0.75787 -0.74972 -0.72849 -0.67587 -0.65935 -0.62480 -0.61601 -0.58664 -0.54215 -0.52002 -0.51146 -0.50492 -0.49109 -0.48649 -0.46267 -0.45977 -0.45357 -0.44043 -0.43652 -0.42209 -0.41277 -0.40201 -0.40004 -0.39412 -0.39119 -0.36293 -0.35727 -0.34221 -0.32982 -0.30696 -0.29911 -0.28983 -0.28404 -0.27790 -0.27013 -0.25983 -0.25886 -0.25651 -0.24631 -0.16518 -0.15016 -0.12574 -0.09889 -0.08986 -0.06364 -0.00310 0.01183 0.03284 0.06802 0.08127 0.08791 0.10267 0.10390 0.11541 0.11877 0.12755 0.14056 0.15524 0.15927 0.16912 0.17210 0.18152 0.19071 0.20274 0.20772 0.21422 0.23604 0.23702 0.24685 0.24797 0.25076 0.26429 0.27395 0.28262 0.29056 0.29464 0.30259 0.31240 0.31340 0.31747 0.31941 0.33944 0.34131 0.35981 0.36903 0.37104 0.37559 0.38160 0.39109 0.39848 0.40270 0.42272 0.42638 0.43357 0.44715 0.46778 0.47345 0.49758 0.50654 0.51492 0.52511 0.52634 0.53273 0.54702 0.56287 0.57593 0.58457 0.59424 0.60775 0.61003 0.61966 0.63655 0.65268 0.65460 0.66336 0.67783 0.69614 0.70984 0.71886 0.72718 0.75900 0.77378 0.79099 0.79971 0.82189 0.82878 0.83632 0.85661 0.87292 0.89617 0.92860 0.94700 0.96365 0.97042 1.00273 1.01481 1.03875 1.04553 1.06125 1.07207 1.10774 1.12892 1.14967 1.17221 1.23790 1.28085 1.29535 1.35679 1.37637 1.41673 1.53945 1.66034 1.68266 1.74917 5.82478 5.87542 5.89659 8.60848 22.18237 22.43559 22.45657 22.52175 22.53868 22.56096 22.57551 22.63390 22.66354 22.69441 22.71965 22.75217 31.32309 31.41526 41.42826 41.51152 41.52607 41.54216 217.47512 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O O O N N C C C C C C C C C C C C H H H H H 0.216144 -0.187163 -0.193549 -0.195373 -0.181683 -0.538867 0.018202 0.135364 0.190226 0.494450 0.173399 -0.524273 -0.596556 0.435707 0.162273 0.156402 -0.421468 -0.344189 -0.229272 0.329115 0.303230 0.261463 0.286114 0.250304 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O O N N C C C C C C C C C C C C 0.216144 -0.187163 -0.193549 -0.195373 -0.181683 -0.538867 0.018202 0.135364 0.190226 0.494450 0.173399 -0.195158 -0.293326 0.435707 0.162273 0.156402 -0.160004 -0.058075 0.021032 0.00000 7.79158321e-02 2.45999987e+00 3.11484497e-03 2.61492001e+02 -7.11906698e+00 2.29559416e+02 5.69514825e-03 -1.84304213e-02 5.95416321e+01 -7.0276 -0.0017 -0.0012 0.0015 6.1392 6.4500 53.2060 53.6138 73.5604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.2011 53.6098 73.5602 109.7920 136.3402 153.1735 211.9142 212.9973 251.1477 278.9218 286.7714 297.6040 310.7626 346.9631 408.9313 429.4100 437.6523 486.2398 525.7052 537.6036 544.7357 582.4253 601.7576 602.7364 680.1910 700.9086 716.2974 724.5956 732.7463 780.5044 789.7479 839.9952 840.0701 914.1910 944.5586 953.3736 978.1107 980.5011 1011.0939 1031.6295 1077.5003 1097.2362 1141.4748 1157.9242 1193.0082 1202.7524 1206.0701 1255.6792 1283.1179 1366.8014 1380.8063 1413.8675 1421.1508 1444.2292 1452.6239 1522.0236 1582.4293 1591.5886 1593.7048 1626.1991 1632.1357 3143.4327 3159.3060 3170.6632 3176.1676 3183.3964 14.0001 15.4832 12.3750 7.2256 15.1471 7.3458 5.5768 12.4859 5.0351 13.4952 6.8098 15.8064 10.8752 8.8779 9.7514 9.4829 5.0433 4.2623 8.3096 4.9523 7.8836 9.0091 4.0564 6.6911 9.6072 4.4616 6.4452 6.6673 12.6471 7.7426 2.1699 6.3996 2.2702 8.9645 1.4027 7.0095 1.4678 1.5145 1.3957 4.0818 1.8323 2.9968 2.8948 4.3902 1.3566 1.5030 11.8461 2.9183 2.4093 6.1332 4.8315 3.7831 4.3284 9.3419 2.9330 5.3820 7.0653 7.6459 11.8726 11.6276 8.4268 1.0887 1.0919 1.0926 1.0988 1.0926 0.0233 0.0262 0.0395 0.0513 0.1659 0.1015 0.1476 0.3337 0.1871 0.6186 0.3300 0.8248 0.6188 0.6297 0.9608 1.0302 0.5691 0.5937 1.3531 0.8433 1.3783 1.8006 0.8654 1.4322 2.6188 1.2914 1.9484 2.0625 4.0008 2.7790 0.7974 2.6605 0.9440 4.4142 0.7373 3.7537 0.8274 0.8578 0.8407 2.5595 1.2534 2.1257 2.2223 3.4681 1.1376 1.2810 10.1525 2.7111 2.3371 6.7507 5.4275 4.4557 5.1506 11.4805 3.6464 7.3457 10.4239 11.4114 17.7669 18.1171 13.2259 6.3380 6.4215 6.4718 6.5311 6.5236 0.7117 0.0119 2.9005 1.1988 1.8561 1.8693 3.9312 1.3746 0.0063 1.2176 2.4938 1.5768 2.0236 9.4914 2.4077 6.3550 0.1147 0.4752 7.5981 17.0331 5.8425 31.5930 0.7497 1.9206 11.4627 4.2053 5.9120 7.9773 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