Gaussian 09 GINC-KIMIK2029 CBGUSER 000096582 EM64L-G09RevD.01 29-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 225.00779999999986 0 1 AuxInfo=1/0/N:13,10,14,6,11,12,7,8,9,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1,14.1/rA:17ClClO1O1N2C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s5s6;s3s6;s4s7;s6;s1s8;s2s9s11;s10;s5s13;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19268.inp" -scrdir="/scratch/" chk=000096582.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 6 6 7 8 9 10 10 11 13 13 14 11 12 8 9 7 14 7 8 10 9 11 12 13 15 12 14 16 17 1.7313 1.7308 1.2254 1.2256 1.3534 1.3513 1.3843 1.4718 1.3946 1.469 1.488 1.4867 1.3912 1.0863 1.34 1.3853 1.0841 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 5 5 6 3 3 6 4 4 7 6 6 13 1 1 8 2 2 9 10 10 14 5 5 13 5 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 14 8 10 10 6 9 9 6 11 11 7 12 12 13 15 15 8 12 12 9 11 11 14 16 16 13 17 17 116.4461 121.0309 117.9896 120.9795 123.9876 115.098 120.9144 120.3805 122.2887 117.3308 119.8204 122.6111 117.5685 119.5144 121.4272 119.0584 115.3911 122.9878 121.6211 115.3962 123.0695 121.5343 118.0513 120.9345 121.0142 124.011 115.1917 120.7973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 3 3 6 6 4 4 7 7 6 6 15 15 1 1 8 8 10 10 16 16 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 7 7 14 14 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 6 9 13 17 5 9 5 9 3 11 3 11 13 15 13 15 4 12 4 12 1 12 1 12 2 11 2 11 14 16 14 16 2 9 2 9 5 17 5 17 -0.0013 -179.9812 -0.002 179.9963 -179.9779 0.0009 0.0076 179.9864 -179.9877 0.0598 0.0272 -179.9253 -0.0107 -179.9984 179.9749 -0.0129 -0.1155 179.9231 179.9039 -0.0575 -0.0003 179.9836 179.9512 -0.0648 0.0758 -179.9071 -179.9639 0.0532 0.0078 179.9998 179.9958 -0.0121 0.0095 179.991 -179.9732 0.0083 -0.0013 -179.9995 -179.9934 0.0085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 102 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 17 17 17 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= 4851 NPrTT= 24611 LenC2= 4324 LenP2D= 14752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.63D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01029 0.01041 0.01060 0.01642 0.01694 0.01918 0.01935 0.02028 0.02183 0.02221 0.02243 0.02260 0.02296 0.02305 0.14183 0.16010 0.16034 0.22113 0.22202 0.23532 0.24945 0.25000 0.25000 0.25000 0.25051 0.25102 0.26538 0.28762 0.32408 0.32771 0.33957 0.35197 0.35294 0.35395 0.35533 0.36783 0.42369 0.44702 0.46613 0.47936 0.53568 0.54233 0.56688 0.87922 0.92802 RFO step: Lambda=-1.06364270D-06. 1 2 0.00034222 0.00000010 0.00000011 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.38411 3.37972 2.38944 2.37524 2.58106 2.57426 2.68757 2.82487 2.67766 2.85758 2.82856 2.85104 2.66032 2.06781 2.59638 2.68123 2.06712 2.07019 2.04954 2.13233 2.06907 2.08178 2.14862 2.03186 2.10270 2.12526 2.12467 2.03326 2.14294 2.11549 2.02475 2.07304 2.07497 2.13518 2.01912 2.13391 2.13015 2.01252 2.12749 2.14318 2.07089 2.11574 2.09655 2.15521 2.01918 2.10879 -0.00006 3.14145 -0.00005 3.14154 -3.14141 0.00027 0.00013 -3.14137 -3.14129 0.00009 0.00035 -3.14146 -0.00009 3.14153 3.14146 -0.00011 -0.00037 3.14112 3.14114 -0.00056 -0.00034 3.14125 3.14146 -0.00013 0.00027 -3.14117 -3.14122 0.00053 -0.00001 -3.14157 3.14155 -0.00001 -0.00002 3.14140 3.14157 -0.00019 0.00009 -3.14151 -3.14153 0.00006 -0.00013 -0.00005 -0.00001 -0.00038 0.00000 -0.00029 -0.00014 -0.00003 0.00003 -0.00013 -0.00027 -0.00009 -0.00021 0.00000 -0.00042 -0.00001 -0.00008 -0.00002 0.00001 -0.00005 -0.00004 0.00009 0.00001 0.00005 -0.00006 -0.00017 0.00011 0.00006 -0.00014 0.00014 0.00000 0.00000 0.00001 -0.00001 0.00010 -0.00008 -0.00001 0.00003 -0.00010 0.00007 0.00001 0.00003 -0.00004 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00026 0.00027 0.00010 0.00001 -0.00004 -0.00001 -0.00002 -0.00007 0.00006 -0.00004 -0.00025 -0.00015 -0.00007 0.00000 -0.00004 -0.00002 -0.00001 -0.00001 0.00004 0.00004 -0.00001 -0.00003 -0.00003 0.00007 -0.00004 -0.00004 0.00005 -0.00001 0.00006 -0.00001 -0.00005 0.00002 -0.00020 0.00018 0.00000 0.00001 -0.00001 -0.00009 0.00002 0.00008 -0.00002 0.00011 -0.00009 -0.00001 0.00007 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00049 -0.00024 -0.00004 -0.00041 0.00005 -0.00053 -0.00020 0.00000 0.00008 -0.00024 -0.00070 -0.00020 -0.00039 0.00002 -0.00071 -0.00001 -0.00021 -0.00004 0.00002 -0.00016 -0.00013 0.00028 0.00003 0.00013 -0.00016 -0.00066 0.00041 0.00024 -0.00055 0.00052 0.00003 0.00002 0.00013 -0.00015 0.00041 -0.00028 -0.00013 0.00019 -0.00036 0.00017 0.00005 0.00016 -0.00021 0.00001 -0.00015 0.00014 0.00005 0.00018 0.00000 -0.00001 -0.00016 -0.00030 -0.00008 -0.00022 -0.00060 0.00027 -0.00068 0.00019 0.00007 0.00001 0.00015 0.00009 -0.00028 0.00017 -0.00015 0.00030 0.00071 0.00061 -0.00016 -0.00026 0.00031 0.00014 -0.00014 -0.00031 -0.00003 -0.00004 0.00003 0.00002 0.00002 0.00019 0.00012 0.00030 -0.00001 0.00000 0.00000 0.00001 -0.00023 0.00003 0.00006 -0.00040 0.00001 -0.00054 -0.00023 -0.00007 0.00015 -0.00029 -0.00096 -0.00036 -0.00046 0.00002 -0.00075 -0.00002 -0.00022 -0.00006 0.00006 -0.00012 -0.00014 0.00026 0.00000 0.00020 -0.00020 -0.00069 0.00046 0.00023 -0.00049 0.00051 -0.00002 0.00005 -0.00007 0.00003 0.00041 -0.00027 -0.00014 0.00010 -0.00034 0.00025 0.00003 0.00027 -0.00030 0.00000 -0.00008 0.00008 0.00004 0.00018 0.00000 0.00000 -0.00016 -0.00030 -0.00008 -0.00022 -0.00060 0.00026 -0.00068 0.00018 0.00007 0.00001 0.00014 0.00009 -0.00027 0.00018 -0.00013 0.00031 0.00071 0.00061 -0.00015 -0.00025 0.00029 0.00012 -0.00015 -0.00032 -0.00002 -0.00004 0.00003 0.00002 0.00002 0.00019 0.00012 0.00030 -0.00001 0.00000 0.00000 0.00001 3.38388 3.37975 2.38950 2.37484 2.58107 2.57372 2.68734 2.82481 2.67780 2.85729 2.82761 2.85068 2.65986 2.06783 2.59563 2.68121 2.06690 2.07013 2.04960 2.13221 2.06893 2.08204 2.14862 2.03206 2.10250 2.12456 2.12513 2.03349 2.14246 2.11600 2.02473 2.07308 2.07490 2.13521 2.01953 2.13364 2.13001 2.01262 2.12714 2.14342 2.07092 2.11601 2.09626 2.15521 2.01910 2.10888 -0.00002 -3.14156 -0.00005 3.14154 -3.14157 -0.00004 0.00006 3.14159 3.14129 0.00035 -0.00033 -3.14128 -0.00003 3.14154 -3.14159 -0.00002 -0.00064 3.14129 3.14101 -0.00024 0.00036 -3.14133 3.14131 -0.00038 0.00055 -3.14105 -3.14137 0.00021 -0.00004 3.14157 3.14158 0.00000 -0.00001 -3.14159 -3.14150 0.00010 0.00008 -3.14151 -3.14153 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000417 0.000092 0.001340 0.000342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.361129e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 5 6 6 6 7 8 9 10 10 11 13 13 14 11 12 8 9 7 14 7 8 10 9 11 12 13 15 12 14 16 17 1.7908 1.7885 1.2644 1.2569 1.3658 1.3622 1.4222 1.4949 1.417 1.5122 1.4968 1.5087 1.4078 1.0942 1.3739 1.4188 1.0939 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-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 7 7 7 8 5 5 6 3 3 6 4 4 7 6 6 13 1 1 8 2 2 9 10 10 14 5 5 13 5 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 14 8 10 10 6 9 9 6 11 11 7 12 12 13 15 15 8 12 12 9 11 11 14 16 16 13 17 17 117.4302 122.1737 118.5492 119.2771 123.1067 116.4172 120.4761 121.7682 121.7344 116.4974 122.7816 121.2088 116.0096 118.7763 118.887 122.3368 115.6873 122.2643 122.0484 115.3091 121.896 122.7949 118.6533 121.223 120.1237 123.4843 115.6907 120.825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 7 7 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 3 3 6 6 4 4 7 7 6 6 15 15 1 1 8 8 10 10 16 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 7 7 14 14 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 6 9 13 17 5 9 5 9 3 11 3 11 13 15 13 15 4 12 4 12 1 12 1 12 2 11 2 11 14 16 14 16 2 9 2 9 5 17 5 -0.0036 -180.0083 -0.0029 179.9971 -179.9896 0.0153 0.0077 180.0126 180.0172 0.0051 0.02 -179.9922 -0.0052 179.9965 -180.0079 -0.0061 -0.0211 179.9727 179.9743 -0.0319 -0.0197 -180.0196 179.9924 -0.0074 0.0152 -179.9757 -179.9787 0.0304 -0.0007 180.001 179.9975 -0.0008 -0.0013 -180.0109 -180.0015 -0.0111 0.005 -179.995 -179.9967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.00779999999986 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74385 1.22399 0.97498 1.00921 1.09998 0.91193 1.78801 1.79842 1.80135 0.22795 0.22692 0.22740 0.74236 0.87730 0.90573 0.60733 0.79099 0.92673 0.74385 1.22399 0.97499 1.00920 1.10070 0.91119 1.78905 1.79743 1.80124 0.22784 0.22700 0.22738 0.75601 0.86480 0.90462 0.62378 0.77073 0.92324 1.13251 0.85913 0.97993 0.85187 1.36075 1.08181 0.93874 0.41815 0.18539 0.32825 1.13254 0.85907 0.98564 0.85003 1.37183 1.08274 0.91416 0.40719 0.18282 0.31378 1.15979 0.83019 0.89715 0.75126 0.93074 1.18384 0.80283 -0.12637 0.25067 0.25454 1.17425 0.81375 0.75965 0.39278 0.92675 0.93847 0.79318 -0.12753 -0.28795 0.22589 1.17428 0.81370 0.76468 0.40177 0.90379 0.93444 0.78508 0.03300 0.19669 0.21915 1.17446 0.81368 0.79090 0.29463 0.93414 0.88100 0.71769 0.04259 0.08720 0.15879 1.17445 0.81369 0.79289 0.26562 0.93248 0.88440 0.72220 -0.02540 0.07871 0.15422 1.17437 0.81398 0.76168 0.52270 0.92770 0.98308 0.71274 -0.01853 0.20202 0.19309 1.17438 0.81371 0.74256 0.71188 0.83703 0.92772 0.83001 0.04142 -0.02405 0.24542 1.17439 0.81372 0.74482 0.70447 0.84665 0.92342 0.82201 0.04263 -0.04630 0.24196 1.17436 0.81408 0.76063 0.49751 0.95688 0.93536 0.74499 0.09228 -0.04077 0.22635 1.17441 0.81409 0.77555 0.48375 0.92528 0.94121 0.73264 0.15005 0.15633 0.20460 0.51275 0.18973 0.51562 0.23179 0.51958 0.21371 -2.9705 2.2774 -0.0039 3.7431 -77.6942 -109.3071 -90.7707 -6.2000 0.0045 0.0033 14.8965 -16.7165 1.8200 -6.2000 0.0045 0.0033 -172.4044 13.9251 0.0565 -49.5906 7.9729 -0.0111 -35.6583 -1.4861 -0.0298 0.0008 -2557.9740 -1500.5979 -92.4544 -6.2186 0.2132 -36.1004 0.0238 0.1125 -0.0026 -658.1297 -507.8521 -233.8235 0.0046 0.0174 5.5345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.00779999999986 AuxInfo=1/0/N:13,10,14,6,11,12,7,8,9,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1,14.1/rA:17ClClO1O1N2C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s5s6;s3s6;s4s7;s6;s1s8;s2s9s11;s10;s5s13;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.274911 0.000000 2.987046 5.185845 0.000000 5.190478 2.974319 5.506303 0.000000 6.076887 5.236633 4.862451 2.805324 0.000000 4.166023 4.684662 2.413229 3.701503 2.451561 0.000000 4.711883 4.180658 3.702285 2.434071 1.365840 1.422199 0.000000 2.787678 4.178522 1.264437 4.241959 3.819922 1.494858 2.553697 0.000000 4.200782 2.789594 4.249794 1.256923 2.447438 2.547699 1.512166 2.985371 0.000000 5.300098 6.101557 2.858040 4.872863 2.847178 1.416955 2.440611 2.512779 3.835052 0.000000 1.790794 2.771837 2.414585 3.661558 4.287135 2.543937 2.923128 1.496811 2.531678 3.845505 0.000000 2.778773 1.788469 3.657181 2.412723 3.793182 2.898000 2.561978 2.512113 1.508703 4.314895 1.373946 0.000000 6.564401 6.881795 4.263825 5.061536 2.449799 2.431077 2.774378 3.798044 4.286158 1.407782 4.974556 5.150653 0.000000 6.845449 6.469117 5.052393 4.166765 1.362238 2.770241 2.331404 4.265052 3.698527 2.431161 5.104337 4.893354 1.418847 0.000000 5.354093 6.706051 2.524071 5.830687 3.941075 2.168674 3.429922 2.698849 4.712814 1.094238 4.180589 4.930975 2.197081 3.443044 0.000000 7.481642 7.967661 4.955339 6.122506 3.425056 3.435158 3.867337 4.694141 5.378556 2.185158 5.968003 6.225461 1.093872 2.183465 2.560138 0.000000 7.914777 7.322224 6.134389 4.769597 2.085591 3.865208 3.304635 5.359844 4.532940 3.433049 6.157616 5.841064 2.192301 1.095497 4.368990 2.529184 0.000000 0.8694532 0.4403961 0.2923266 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= 155 155 155 155 155 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 4851 NPrTT= 24611 LenC2= 4305 LenP2D= 14606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.00D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 154 154 154 154 154 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1468.93423452612 -1468.17570998312 0.758524542999 -1468.78011157669 -0.604401593569 -1469.13290922427 -0.352797647584 -1469.09732505449 0.035584169780 -1469.15238735787 -0.055062303373 -1469.16538231144 -0.012994953574 -1469.16557673557 -0.000194424128 -1469.16571482023 -0.000138084660 -1469.16572466191 -0.000009841678 -1469.16572503719 -0.000000375285 -1469.16587217189 -0.000147134701 -1469.16587240081 -0.000000228918 -1469.16587221243 0.000000188380 -1469.16587245652 -0.000000244094 -1469.16587246382 -0.000000007298 -1469.16587246509 -0.000000001268 -1469.16587246519 -0.000000000097 -1469.16587246517 0.000000000017 -1469.16587246520 -0.000000000029 -1469.16587246518 0.000000000016 -1469.16587247 21 1.465200931253e+03 -5.522904705929e+03 1.561124164127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430758. IVT= 99260 IEndB= 99260 NGot= 939524096 MDV= 852258631 LenX= 852258631 LenY= 852231946 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16870331e+00 8.96012285e-01 -1.53011638e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 0.024495177 0.014908727 -0.000012161 0.023185779 -0.015323653 -0.000017854 0.005591968 0.057698929 0.000050651 0.008030603 -0.051341920 0.000026142 -0.005422312 -0.006946664 -0.000004139 0.002443641 0.007999645 0.000030989 -0.007361823 -0.009849311 -0.000068905 -0.002260781 -0.035796562 -0.000108524 0.004430443 0.021478074 0.000066182 -0.007575215 0.019687937 -0.000004582 -0.013287694 0.018274772 0.000053632 -0.011926197 -0.016044574 -0.000021068 -0.005355259 0.014778029 0.000016891 -0.007841868 -0.023332561 -0.000001840 0.005229330 0.005641828 0.000008951 -0.005837815 0.002339281 -0.000009918 -0.006537977 -0.004171976 -0.000004447 0.057698929 0.015396040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1469.18029650850 -1469.18031619740 -0.000019688900 -1469.18029924577 0.000016951630 -1469.18032270026 -0.000023454485 -1469.18032375858 -0.000001058317 -1469.18032388094 -0.000000122368 -1469.18032391040 -0.000000029459 -1469.18032391566 -0.000000005256 -1469.18032391574 -0.000000000085 -1469.18032391580 -0.000000000060 -1469.18032391581 -0.000000000009 -1469.18032392 11 1.464131349650e+03 -5.480198709260e+03 1.540439633310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430758. IVT= 99260 IEndB= 99260 NGot= 939524096 MDV= 852258631 LenX= 852258631 LenY= 852231946 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= 13203 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 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 -100.742830 -100.742361 -18.803022 -18.798891 -14.042887 -10.042564 -10.036919 -10.020272 -10.019578 -9.995720 -9.980641 -9.974296 -9.966125 -9.960875 -9.221446 -9.220969 -7.047766 -7.047309 -7.033995 -7.033446 -7.032010 -7.031600 -0.999170 -0.995494 -0.911887 -0.859508 -0.808975 -0.790587 -0.766951 -0.719259 -0.667582 -0.626479 -0.609157 -0.563828 -0.526079 -0.511224 -0.481286 -0.460710 -0.441927 -0.441850 -0.423254 -0.407110 -0.402779 -0.397206 -0.389366 -0.387890 -0.376179 -0.346530 -0.319014 -0.309365 -0.299392 -0.289825 -0.286860 -0.261252 -0.259677 -0.245181 -0.238449 -0.179892 -0.120612 -0.092504 -0.072220 -0.046973 -0.007239 -0.006774 0.077848 0.084174 0.098318 0.108115 0.129473 0.136602 0.154280 0.165808 0.188241 0.201209 0.213297 0.216640 0.223778 0.250251 0.262977 0.274320 0.279481 0.281406 0.293152 0.300945 0.308938 0.316996 0.327080 0.327363 0.346392 0.363079 0.377654 0.378249 0.381847 0.395003 0.402166 0.416249 0.416711 0.441373 0.454264 0.472419 0.496737 0.499066 0.527050 0.529729 0.548296 0.553781 0.595092 0.606846 0.609862 0.619563 0.638740 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 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0.91605 0.97626 0.70722 -0.01687 0.18897 0.19714 1.17450 0.81375 0.74151 0.74529 0.81397 0.90592 0.81541 0.03439 -0.04392 0.24740 1.17453 0.81375 0.74474 0.73794 0.81870 0.90307 0.80574 0.03453 -0.05088 0.24588 1.17442 0.81412 0.76041 0.52089 0.94910 0.92152 0.73613 0.09021 -0.03777 0.23120 1.17446 0.81413 0.77553 0.50258 0.91714 0.92551 0.72735 0.14171 0.14966 0.20910 0.50765 0.19466 0.51118 0.24112 0.51381 0.22371 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O N C C C C C C C C C H H H 0.086517 0.094201 -0.156468 -0.110159 0.053325 0.360818 -0.191459 0.106291 0.180598 -0.257880 -0.248228 -0.228004 -0.160235 -0.337193 0.297696 0.247695 0.262485 0.00000 -1.33718860e+00 8.73060773e-01 -6.06653542e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3988 2.2191 -0.0015 4.0591 -77.8153 -110.0745 -91.6308 -6.0592 0.0020 -0.0002 15.3583 -16.9010 1.5427 -6.0592 0.0020 -0.0002 -181.7061 15.0276 0.0243 -52.5993 7.7231 -0.0077 -37.1678 -1.6076 -0.0078 0.0004 -2644.0877 -1574.0710 -94.1689 -3.3259 -0.0393 -35.2249 -0.0036 -0.1118 -0.0063 -687.1435 -529.3999 -244.9287 0.0030 -0.0426 5.7163 0 -1469.1803239 8.159E-9 1.366E-4 11.4184974,-12.5654642,1.1469668,-4.5048611,0.0015213,-0.0001286 C01 [X(C9H3Cl2N1O2)] -1.3371886 0.8730608 -0.0006067 @ -0.000079731 -0.000111150 -0.000000448 -0.000018348 0.000057183 0.000000849 -0.000117279 -0.000004156 -0.000013001 -0.000124238 0.000375823 0.000004384 -0.000260751 0.000150255 0.000004656 0.000031404 0.000008927 -0.000011828 0.000047354 -0.000015460 0.000008764 0.000371770 -0.000286254 0.000035709 0.000170205 -0.000240388 -0.000025436 -0.000209637 -0.000140558 -0.000002422 -0.000102839 -0.000145582 -0.000013327 -0.000122850 0.000363254 0.000012583 0.000137288 0.000169563 0.000001469 0.000205883 -0.000119422 -0.000001737 -0.000009545 0.000004760 -0.000000596 0.000052728 -0.000065222 0.000000510 0.000028587 -0.000001573 -0.000000130 225.00779999999986 AuxInfo=1/0/N:13,10,14,6,11,12,7,8,9,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1,14.1/rA:17ClClO1O1N2C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s5s6;s3s6;s4s7;s6;s1s8;s2s9s11;s10;s5s13;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000096582 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C9H3Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.00779999999986 0 1 AuxInfo=1/0/N:13,10,14,6,11,12,7,8,9,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1,14.1/rA:17ClClO1O1N2C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s5s6;s3s6;s4s7;s6;s1s8;s2s9s11;s10;s5s13;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19609.inp" -scrdir="/scratch/" chk=000096582-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 000096582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000378 0.000137 0.001581 0.000581 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.019303e-06 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1006.4474395406 162 372 162 57 57 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.00779999999986 AuxInfo=1/0/N:13,10,14,6,11,12,7,8,9,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1,14.1/rA:17ClClO1O1N2C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s5s6;s3s6;s4s7;s6;s1s8;s2s9s11;s10;s5s13;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.274911 0.000000 2.987046 5.185845 0.000000 5.190477 2.974318 5.506303 0.000000 6.076887 5.236633 4.862450 2.805324 0.000000 4.166023 4.684662 2.413229 3.701502 2.451561 0.000000 4.711883 4.180658 3.702285 2.434071 1.365840 1.422198 0.000000 2.787677 4.178521 1.264437 4.241958 3.819922 1.494859 2.553698 0.000000 4.200781 2.789593 4.249793 1.256923 2.447439 2.547699 1.512167 2.985370 0.000000 5.300098 6.101558 2.858040 4.872864 2.847179 1.416956 2.440612 2.512780 3.835053 0.000000 1.790794 2.771837 2.414584 3.661557 4.287136 2.543937 2.923128 1.496810 2.531677 3.845505 0.000000 2.778773 1.788468 3.657181 2.412723 3.793182 2.898001 2.561979 2.512113 1.508703 4.314896 1.373946 0.000000 6.564401 6.881795 4.263824 5.061536 2.449799 2.431076 2.774377 3.798044 4.286158 1.407782 4.974556 5.150654 0.000000 6.845448 6.469116 5.052392 4.166765 1.362238 2.770241 2.331404 4.265052 3.698527 2.431161 5.104337 4.893354 1.418847 0.000000 5.354093 6.706051 2.524071 5.830688 3.941075 2.168675 3.429922 2.698850 4.712815 1.094238 4.180589 4.930976 2.197081 3.443044 0.000000 7.481642 7.967660 4.955338 6.122506 3.425056 3.435157 3.867336 4.694141 5.378556 2.185158 5.968002 6.225461 1.093871 2.183464 2.560138 0.000000 7.914777 7.322223 6.134389 4.769597 2.085591 3.865207 3.304634 5.359844 4.532940 3.433049 6.157616 5.841064 2.192302 1.095497 4.368991 2.529185 0.000000 C9H3Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.00779999999986 AuxInfo=1/0/N:13,10,14,6,11,12,7,8,9,1,2,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1,14.1/rA:17ClClO1O1N2C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s5s6;s3s6;s4s7;s6;s1s8;s2s9s11;s10;s5s13;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;; 0.8694533 0.4403961 0.2923266 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= 4851 NPrTT= 24611 LenC2= 4305 LenP2D= 14606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.00D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 154 154 154 154 154 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1468.94984231938 -1467.74786118280 1.201981136579 -1468.61779864794 -0.869937465141 -1469.16015215911 -0.542353511169 -1469.16761670298 -0.007464543868 -1469.17749804562 -0.009881342635 -1469.17962013695 -0.002122091335 -1469.17997709611 -0.000356959160 -1469.18011366006 -0.000136563946 -1469.18011582064 -0.000002160579 -1469.18011700854 -0.000001187906 -1469.18032225678 -0.000205248238 -1469.18032247961 -0.000000222833 -1469.18032234077 0.000000138844 -1469.18032250780 -0.000000167033 -1469.18032251568 -0.000000007880 -1469.18032251586 -0.000000000172 -1469.18032251595 -0.000000000093 -1469.18032251596 -0.000000000008 -1469.18032251593 0.000000000028 -1469.18032252 20 1.464131360960e+03 -5.480198786542e+03 1.540439663526e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431018. IVT= 99520 IEndB= 99520 NGot= 939524096 MDV= 852258371 LenX= 852258371 LenY= 852231686 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= 13203 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89336925. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.11D-14 1.85D-09 XBig12= 9.88D+02 1.98D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.11D-14 1.85D-09 XBig12= 4.02D+02 3.27D+00. 51 vectors produced by pass 2 Test12= 1.11D-14 1.85D-09 XBig12= 2.82D+00 4.11D-01. 51 vectors produced by pass 3 Test12= 1.11D-14 1.85D-09 XBig12= 9.11D-03 1.47D-02. 51 vectors produced by pass 4 Test12= 1.11D-14 1.85D-09 XBig12= 4.02D-06 3.09D-04. 18 vectors produced by pass 5 Test12= 1.11D-14 1.85D-09 XBig12= 5.76D-10 3.03D-06. 2 vectors produced by pass 6 Test12= 1.11D-14 1.85D-09 XBig12= 1.09D-13 4.65D-08. 2 vectors produced by pass 7 Test12= 1.11D-14 1.85D-09 XBig12= 5.92D-16 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 277 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.657 1.457 163.812 0.013 -0.003 46.358 332.491 0.788 539.374 0.028 -0.012 68.981 (Enter /mnt/data/applications/G09/g09/l716.exe) PT697.900S 2017-06-29T05:41:45.000+02:00 -100.74283 -100.74236 -18.80302 -18.79889 -14.04289 -10.04256 -10.03692 -10.02027 -10.01958 -9.99572 -9.98064 -9.97430 -9.96612 -9.96087 -9.22145 -9.22097 -7.04777 -7.04731 -7.03400 -7.03345 -7.03201 -7.03160 -0.99917 -0.99549 -0.91189 -0.85951 -0.80898 -0.79059 -0.76695 -0.71926 -0.66758 -0.62648 -0.60916 -0.56383 -0.52608 -0.51122 -0.48129 -0.46071 -0.44193 -0.44185 -0.42325 -0.40711 -0.40278 -0.39721 -0.38937 -0.38789 -0.37618 -0.34653 -0.31901 -0.30936 -0.29939 -0.28983 -0.28686 -0.26125 -0.25968 -0.24518 -0.23845 -0.17989 -0.12061 -0.09250 -0.07222 -0.04697 -0.00724 -0.00677 0.07785 0.08417 0.09832 0.10812 0.12947 0.13660 0.15428 0.16581 0.18824 0.20121 0.21330 0.21664 0.22378 0.25025 0.26298 0.27432 0.27948 0.28141 0.29315 0.30095 0.30894 0.31700 0.32708 0.32736 0.34639 0.36308 0.37765 0.37825 0.38185 0.39500 0.40217 0.41625 0.41671 0.44137 0.45426 0.47242 0.49674 0.49907 0.52705 0.52973 0.54830 0.55378 0.59509 0.60685 0.60985 0.61957 0.63874 0.64848 0.67571 0.68907 0.69626 0.74724 0.75007 0.75892 0.80159 0.80293 0.82490 0.83068 0.87760 0.91574 0.92583 0.94241 0.95210 0.98503 1.01162 1.05486 1.06357 1.06911 1.10915 1.12293 1.21149 1.21591 1.35868 1.44259 1.61740 1.69913 5.82515 5.82967 5.85948 5.86409 5.88634 5.93509 8.70893 8.88558 22.19544 22.40319 22.48030 22.51701 22.54149 22.58777 22.63305 22.67049 22.71026 31.50115 41.49136 41.52432 217.60206 217.80124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O N C C C C C C C C C H H H 0.086521 0.094198 -0.156470 -0.110155 0.053323 0.360808 -0.191434 0.106284 0.180590 -0.257885 -0.248255 -0.227974 -0.160229 -0.337191 0.297697 0.247691 0.262484 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 Cl Cl O O N C C C C C C C C C 0.086521 0.094198 -0.156470 -0.110155 0.053323 0.360808 -0.191434 0.106284 0.180590 0.039811 -0.248255 -0.227974 0.087462 -0.074707 0.00000 1.34887965e+00 8.54874174e-01 6.06867409e-04 1.84657119e+02 1.45701771e+00 1.63811603e+02 1.32782588e-02 -2.52126714e-03 4.63578334e+01 -0.0033 -0.0025 -0.0022 4.8933 6.0220 7.2091 47.9132 68.9944 104.1680 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 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 47.9027 68.9944 104.1663 163.5146 195.7538 211.2388 270.6850 275.0621 322.7078 340.8017 367.0754 390.5694 429.1279 462.0013 514.6782 534.0455 619.2001 694.8873 705.7992 737.1264 785.6377 825.3957 831.9857 857.8926 874.8745 969.3171 1012.9076 1025.0327 1061.4928 1100.7813 1123.2520 1195.1927 1254.8978 1288.0816 1325.7661 1412.9382 1428.1420 1530.6184 1553.1586 1566.8033 1569.5523 1591.4073 3143.9712 3160.6129 3178.6833 11.4010 15.2326 6.4194 8.2698 30.5949 10.6281 7.7527 9.8345 16.4607 17.3542 11.9786 5.7291 4.5650 13.8987 6.0185 10.0619 8.6103 9.4403 4.2249 5.5486 10.7749 11.2704 1.6002 8.2849 5.8655 1.4508 1.4022 4.1540 3.4382 3.9489 2.3864 1.8963 4.2328 2.5583 9.5786 2.7022 2.1588 7.5773 9.4840 8.2316 10.1371 10.2246 1.0894 1.0916 1.1002 0.0154 0.0427 0.0410 0.1303 0.6907 0.2794 0.3347 0.4384 1.0100 1.1876 0.9510 0.5149 0.4953 1.7479 0.9393 1.6908 1.9450 2.6857 1.2400 1.7763 3.9184 4.5239 0.6526 3.5926 2.6451 0.8031 0.8476 2.5715 2.2825 2.8192 1.7740 1.5960 3.9273 2.5008 9.9194 3.1785 2.5942 10.4592 13.4795 11.9060 14.7135 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