Gaussian 09 GINC-KIMIK2028 CBGUSER 000074834 EM64L-G09RevD.01 6-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 199.5943999999999 0 1 AuxInfo=1/0/N:12,11,8,10,9,7,1,6,5,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:19ClSO1O1NNC3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s2;;s2;s7;s1s7;s6s8;s9;s10s11;s8;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18639.inp" -scrdir="/scratch/" chk=000074834.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 000074834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 32 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 2 5 5 6 6 6 7 7 8 8 9 10 11 11 12 9 3 4 5 7 16 17 10 18 19 8 9 10 13 11 12 12 14 15 1.727 1.4543 1.4543 1.7074 1.7523 1.0273 1.0273 1.4104 1.0114 1.0113 1.3949 1.3948 1.3949 1.0872 1.3947 1.3948 1.3949 1.0872 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 16 10 10 18 2 2 8 7 7 10 1 1 7 6 6 8 9 9 12 10 10 11 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 7 5 7 7 16 17 17 18 19 19 8 9 9 10 13 13 7 11 11 8 12 12 12 14 14 11 15 15 120.0468 108.9837 108.1524 108.8766 108.2827 100.7788 117.6815 117.6863 113.8601 120.0293 120.0489 119.9214 117.968 122.0307 120.0013 119.9982 120.8916 119.1078 121.83 118.1721 119.9978 120.0362 119.9632 120.0006 120.007 120.948 119.045 119.9951 120.6952 119.3096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 7 7 3 3 4 4 5 5 18 18 19 19 2 2 9 9 2 2 8 8 7 7 13 13 1 1 7 7 6 6 8 8 9 9 14 14 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 17 16 17 16 17 8 9 8 9 8 9 8 12 8 12 10 13 10 13 1 11 1 11 6 12 6 12 12 14 12 14 11 15 11 15 10 15 10 15 -4.7881 137.5014 -137.4154 4.874 108.8448 -108.8658 24.2663 -155.8124 155.8157 -24.263 -89.9953 89.926 -179.9009 0.1411 -0.1483 179.8937 179.9184 0.4927 -0.0046 -179.4303 -0.0413 -179.9197 179.8785 0.0001 -179.9581 -0.0001 -0.5222 179.4358 -179.8736 0.0804 0.0091 179.9631 179.9674 -0.0197 0.0094 -179.9778 -0.0139 179.9735 -179.9687 0.0186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 114 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 19 19 19 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= 4465 NPrTT= 22007 LenC2= 4110 LenP2D= 13598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.54D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00763 0.01504 0.01555 0.01601 0.01763 0.01986 0.02037 0.02157 0.02158 0.02162 0.02182 0.02195 0.02580 0.10001 0.10871 0.12683 0.13776 0.15724 0.15921 0.15996 0.16012 0.16021 0.16044 0.17594 0.19684 0.21237 0.22903 0.23940 0.24522 0.24882 0.25044 0.25715 0.30508 0.33094 0.35138 0.35148 0.35288 0.42304 0.43187 0.43374 0.43715 0.44019 0.45742 0.45755 0.46350 0.46398 0.49125 0.53306 0.57551 0.93708 RFO step: Lambda=-6.10350048D-07. 1 2 3 0.00114579 0.00000205 0.00000000 0.00000217 0.00000135 0.00000135 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3.43731 3.07739 3.06556 3.46138 3.59335 1.95266 1.95163 2.62642 1.91947 1.91982 2.64393 2.65098 2.69274 2.07233 2.66506 2.69668 2.65942 2.06761 2.07084 2.09966 1.82697 1.85953 1.94787 1.92781 1.77098 1.88325 1.91427 1.99230 2.11074 2.11001 2.06239 1.99185 2.14687 2.14418 2.08037 2.07174 2.13108 2.13815 2.08154 2.06325 2.10293 2.11499 2.06526 2.10063 2.08450 2.09806 2.11262 2.09031 2.08025 0.58818 2.76811 -1.70973 0.47020 2.52027 -1.58298 -0.12718 3.03974 2.18127 -0.93500 -2.03425 1.13266 -3.13699 0.00546 -0.00541 3.13703 -3.10555 0.03787 0.01076 -3.12900 -0.05940 3.10625 3.10970 -0.00783 3.13835 -0.00407 -0.00514 3.13563 -3.12005 0.01874 -0.00171 3.13707 3.13563 -0.00185 -0.00513 3.14057 0.00811 -3.13757 -3.13065 0.00685 0.00002 0.00023 0.00017 -0.00014 -0.00031 -0.00006 -0.00007 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00012 0.00003 0.00005 -0.00008 0.00009 -0.00007 0.00009 0.00004 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00005 0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00002 -0.00004 0.00002 -0.00002 0.00005 -0.00003 -0.00003 -0.00002 -0.00002 0.00005 0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00042 0.00037 -0.00197 -0.00099 -0.00029 -0.00038 -0.00006 0.00000 0.00002 0.00016 0.00008 -0.00004 0.00005 0.00001 0.00010 0.00000 0.00003 0.00000 0.00051 -0.00096 0.00005 -0.00011 -0.00061 0.00127 0.00062 0.00188 0.00166 0.00006 -0.00002 -0.00004 0.00010 0.00026 -0.00036 0.00034 -0.00005 -0.00029 0.00003 -0.00008 0.00008 -0.00002 0.00013 -0.00010 0.00017 -0.00016 -0.00001 -0.00012 0.00020 -0.00007 -0.00339 0.00029 -0.00323 0.00045 -0.00318 0.00050 -0.00116 -0.00163 -0.00091 -0.00138 -0.00062 -0.00108 -0.00019 -0.00085 -0.00038 -0.00104 0.00000 0.00059 0.00048 0.00107 0.00132 0.00016 0.00081 -0.00035 -0.00120 -0.00055 -0.00181 -0.00116 -0.00081 -0.00101 0.00031 0.00011 0.00118 0.00132 0.00052 0.00067 -0.00041 -0.00055 -0.00021 -0.00035 0.00005 0.00015 0.00008 -0.00067 -0.00061 -0.00014 -0.00010 0.00004 -0.00001 -0.00001 -0.00002 0.00003 -0.00004 -0.00003 -0.00004 -0.00006 -0.00001 -0.00002 0.00000 -0.00008 -0.00016 0.00010 0.00037 -0.00026 0.00005 0.00035 0.00062 0.00055 -0.00001 0.00000 0.00002 0.00015 -0.00012 -0.00004 -0.00006 -0.00006 0.00011 -0.00016 0.00002 0.00011 0.00000 -0.00008 0.00008 -0.00011 0.00006 0.00005 0.00002 -0.00007 0.00005 -0.00073 0.00059 -0.00076 0.00056 -0.00065 0.00067 -0.00042 -0.00021 -0.00064 -0.00043 -0.00030 -0.00009 -0.00128 -0.00006 -0.00032 0.00090 0.00015 -0.00008 -0.00006 -0.00029 -0.00096 0.00049 -0.00074 0.00071 0.00086 -0.00032 0.00110 -0.00008 0.00042 0.00089 -0.00098 -0.00051 -0.00115 -0.00103 0.00004 0.00016 0.00062 0.00050 0.00015 0.00003 0.00002 0.00057 0.00044 -0.00264 -0.00159 -0.00043 -0.00047 -0.00002 0.00000 0.00001 0.00014 0.00010 -0.00008 0.00002 -0.00004 0.00004 0.00000 0.00001 0.00000 0.00043 -0.00113 0.00016 0.00026 -0.00087 0.00133 0.00096 0.00250 0.00221 0.00004 -0.00001 -0.00003 0.00026 0.00015 -0.00040 0.00028 -0.00010 -0.00018 -0.00013 -0.00007 0.00019 -0.00002 0.00005 -0.00003 0.00006 -0.00010 0.00004 -0.00010 0.00012 -0.00002 -0.00412 0.00088 -0.00399 0.00101 -0.00383 0.00117 -0.00158 -0.00184 -0.00155 -0.00181 -0.00092 -0.00117 -0.00146 -0.00091 -0.00070 -0.00015 0.00016 0.00051 0.00042 0.00078 0.00036 0.00065 0.00007 0.00036 -0.00034 -0.00087 -0.00070 -0.00124 -0.00039 -0.00011 -0.00067 -0.00040 0.00003 0.00029 0.00057 0.00083 0.00022 -0.00005 -0.00007 -0.00033 3.43733 3.07796 3.06600 3.45874 3.59175 1.95224 1.95116 2.62640 1.91946 1.91983 2.64407 2.65109 2.69266 2.07235 2.66502 2.69673 2.65941 2.06762 2.07084 2.10009 1.82584 1.85969 1.94814 1.92694 1.77230 1.88421 1.91677 1.99451 2.11078 2.11000 2.06237 1.99210 2.14702 2.14378 2.08065 2.07163 2.13090 2.13802 2.08148 2.06344 2.10291 2.11504 2.06523 2.10069 2.08440 2.09810 2.11252 2.09043 2.08023 0.58406 2.76899 -1.71372 0.47121 2.51644 -1.58181 -0.12877 3.03790 2.17972 -0.93680 -2.03517 1.13149 -3.13845 0.00454 -0.00611 3.13688 -3.10540 0.03838 0.01118 -3.12823 -0.05904 3.10689 3.10977 -0.00747 3.13801 -0.00494 -0.00584 3.13439 -3.12045 0.01862 -0.00239 3.13668 3.13566 -0.00156 -0.00456 3.14140 0.00833 -3.13762 -3.13072 0.00652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000057 0.006030 0.001146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.764919e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 2 5 5 6 6 6 7 7 8 8 9 10 11 11 12 9 3 4 5 7 16 17 10 18 19 8 9 10 13 11 12 12 14 15 1.8189 1.6285 1.6222 1.8317 1.9015 1.0333 1.0328 1.3898 1.0157 1.0159 1.3991 1.4028 1.4249 1.0966 1.4103 1.427 1.4073 1.0941 1.0958 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 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 3 3 3 4 4 5 2 2 16 10 10 18 2 2 8 7 7 10 1 1 7 6 6 8 9 9 12 10 10 11 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 7 5 7 7 16 17 17 18 19 19 8 9 9 10 13 13 7 11 11 8 12 12 12 14 14 11 15 15 120.3017 104.6776 106.5434 111.6049 110.4552 101.4694 107.9021 109.6794 114.1507 120.9364 120.8949 118.1663 114.1245 123.0063 122.8524 119.1964 118.7018 122.1017 122.5068 119.2636 118.2155 120.4891 121.1801 118.3308 120.3572 119.4328 120.2098 121.0442 119.7659 119.1895 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 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 3 3 4 4 7 7 3 3 4 4 5 5 18 18 19 19 2 2 9 9 2 2 8 8 7 7 13 13 1 1 7 7 6 6 8 8 9 9 14 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 16 17 16 17 16 17 8 9 8 9 8 9 8 12 8 12 10 13 10 13 1 11 1 11 6 12 6 12 12 14 12 14 11 15 11 15 10 15 10 33.7002 158.6009 -97.9603 26.9404 144.401 -90.6983 -7.287 174.164 124.9776 -53.5714 -116.5542 64.8968 -179.736 0.3127 -0.3101 179.7386 -177.9351 2.1697 0.6164 -179.2788 -3.4036 177.9747 178.1728 -0.4489 179.8143 -0.233 -0.2943 179.6584 -178.7658 1.0735 -0.0982 179.7411 179.6583 -0.1061 -0.294 179.9415 0.4648 -179.7695 -179.3733 -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 = 0.0001|-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 = 0.0|-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 0 199.5943999999999 AuxInfo=1/0/N:12,11,8,10,9,7,1,6,5,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:19ClSO1O1NNC3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s2;;s2;s7;s1s7;s6s8;s9;s10s11;s8;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.235087 0.000000 4.586991 1.454257 0.000000 2.698297 1.454284 2.519463 0.000000 3.804113 1.707408 2.577896 2.576214 0.000000 5.926561 5.128424 5.108453 6.233480 5.661853 0.000000 2.732939 1.752319 2.602561 2.604695 2.665510 3.705520 0.000000 4.021943 2.703529 2.915553 3.837137 3.429408 2.429936 1.394911 0.000000 1.726997 2.758413 3.868215 3.003396 3.480013 4.200199 1.394832 2.416003 0.000000 4.516204 4.010715 4.291599 4.989866 4.628398 1.410446 2.416004 1.394877 2.789753 0.000000 2.683703 4.047775 4.987880 4.381134 4.665922 3.704884 2.415820 2.789641 1.394749 2.415936 0.000000 3.988682 4.541365 5.158259 5.209104 5.140741 2.429006 2.789724 2.415968 2.416007 1.394834 1.394917 0.000000 4.896719 2.842197 2.534662 4.163307 3.484771 2.643722 2.164528 1.087246 3.407206 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0.00129 0.12812 -0.20542 -0.85295 -0.09457 0.49553 0.22108 0.66421 1.07487 -0.26384 -0.89546 -0.10693 0.64805 -0.21232 -0.77986 0.42354 0.19420 0.94870 0.28319 0.27299 0.02698 0.05658 0.09957 -0.00593 0.39502 -0.26156 -0.22437 -0.02777 -0.03935 -0.23980 -0.33248 -0.25792 0.27769 -0.20221 -0.32057 -0.59347 -0.02179 -0.22803 -0.26910 -0.07623 0.04339 -0.12848 0.14690 -0.17173 -0.03621 -0.29447 -0.06326 0.68483 0.39389 -0.01649 -0.61816 -0.40743 0.62959 -1.38958 0.92094 1.44820 0.64111 -0.04947 -0.22830 -1.27954 0.23192 0.13893 -0.42464 0.42437 0.88637 0.78340 -0.08167 -0.32237 -0.30033 0.49390 -0.04797 0.08436 0.44435 -0.35776 -0.18281 -0.11018 0.01005 -0.03817 -0.01706 0.00449 -0.02818 -0.01304 -0.10469 -0.00113 -0.00300 0.06010 -0.00019 0.01706 0.00135 -0.01263 -0.01992 -0.02077 -0.00259 0.01297 -0.02237 -0.00102 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74383 1.22402 0.97473 1.00914 1.09337 0.91784 1.79398 1.79252 1.80225 0.22737 0.22779 0.22751 0.81936 0.79799 0.91547 0.72242 0.70899 0.95446 0.74090 1.22758 0.97485 1.00653 1.15411 0.40112 1.80064 1.80101 1.79721 0.20802 0.20693 0.20910 0.75942 0.76640 0.71239 0.45086 0.22096 0.44254 1.13254 0.85905 0.95813 1.01612 1.24448 0.99908 1.16388 0.47039 0.29752 0.41761 1.13258 0.85899 0.96154 1.01901 1.15016 1.08593 1.16459 0.39864 0.34871 0.41744 1.15924 0.83123 0.82092 0.80332 1.17692 1.00334 0.93403 0.54059 0.29441 0.25490 1.15902 0.83143 0.80920 0.76001 0.95945 0.96371 1.23246 0.20702 0.21569 0.57528 1.17421 0.81385 0.74408 0.50220 0.87249 0.93353 0.86582 -0.07253 -0.12104 0.22806 1.17424 0.81407 0.74414 0.54200 0.90455 0.94981 0.81032 0.03309 0.25388 0.22859 1.17428 0.81393 0.73836 0.67855 0.88323 0.87035 0.86650 0.03123 -0.04271 0.24685 1.17440 0.81407 0.77086 0.27126 0.88939 0.90141 0.78986 -0.18245 -0.21032 0.17915 1.17436 0.81406 0.75596 0.49118 0.90370 0.95618 0.76862 -0.08817 0.15633 0.22282 1.17429 0.81411 0.74899 0.53725 0.94134 0.91053 0.79974 0.18716 0.07254 0.25123 0.51215 0.21096 0.51437 0.22577 0.51746 0.24510 0.48110 0.16777 0.47971 0.16155 0.49661 0.19267 0.49631 0.19056 -5.3831 1.3910 -3.5467 6.5948 -72.7343 -80.9534 -86.4208 -2.3724 -11.3849 -4.0785 7.3019 -0.9172 -6.3846 -2.3724 -11.3849 -4.0785 -137.1422 35.5589 -2.5403 -51.5262 24.9380 -33.7048 -3.2221 12.2482 -11.7154 -9.1673 -1641.9282 -1060.8946 -222.2887 -14.6158 -80.2079 -20.6669 -22.5364 -18.7997 -5.9700 -453.7385 -348.2910 -226.2966 -13.8673 -24.3128 23.3285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.5943999999999 AuxInfo=1/0/N:12,11,8,10,9,7,1,6,5,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:19ClSO1O1NNC3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s2;;s2;s7;s1s7;s6s8;s9;s10s11;s8;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.417959 0.000000 4.987123 1.628486 0.000000 3.405574 1.622224 2.819468 0.000000 3.438708 1.831682 2.742010 2.859167 0.000000 6.064263 5.216894 5.081014 6.280570 6.186078 0.000000 2.831799 1.901518 2.833936 2.898866 2.890671 3.709763 0.000000 4.146557 2.783525 2.956224 3.925459 3.867065 2.443717 1.399107 0.000000 1.818948 2.913743 4.155475 3.467042 3.463362 4.245827 1.402839 2.460675 0.000000 4.674497 4.137454 4.364858 5.147496 5.069983 1.389844 2.435765 1.424935 2.855985 0.000000 2.793816 4.206151 5.236595 4.787417 4.747786 3.739698 2.414044 2.829410 1.410287 2.467429 0.000000 4.112152 4.682585 5.319013 5.479420 5.412575 2.453922 2.784858 2.448836 2.444485 1.427024 1.407302 0.000000 4.983221 2.811892 2.358899 4.053428 3.989452 2.726161 2.152626 1.096629 3.435078 2.212208 3.925082 3.461681 0.000000 2.907145 5.080857 6.238963 5.487825 5.451978 4.625000 3.407391 3.923520 2.168536 3.457904 1.094133 2.174202 5.019067 0.000000 4.958113 5.778178 6.369018 6.538849 6.463735 2.701118 3.880635 3.445636 3.430868 2.188603 2.164627 1.095842 4.380264 2.492309 0.000000 4.449282 2.363551 2.726659 3.346095 1.033306 6.765965 3.715823 4.498919 4.450593 5.772013 5.714900 6.270905 4.390524 6.457794 7.322925 0.000000 2.949020 2.386573 3.605403 2.883738 1.032760 6.837366 3.317201 4.505790 3.515186 5.614977 4.833334 5.727436 4.790644 5.365728 6.752559 1.734227 0.000000 6.640019 6.151586 6.090197 7.162307 7.064132 1.015737 4.532761 3.368912 4.847139 2.101160 4.072882 2.673799 3.738839 4.788085 2.489686 7.685360 7.664060 0.000000 6.647169 5.261538 4.809931 6.387941 6.293371 1.015926 4.046248 2.658430 4.846338 2.100898 4.563918 3.376875 2.510673 5.518841 3.713835 6.737563 7.051933 1.742992 0.000000 0.9299360 0.5937618 0.4007049 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= 146 146 146 146 146 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4465 NPrTT= 22007 LenC2= 4055 LenP2D= 13325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.30D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1349.37503644466 -1349.32048640860 0.054550036059 -1349.71493290739 -0.394446498791 -1349.79243790667 -0.077504999284 -1349.88559429924 -0.093156392571 -1349.88776026265 -0.002165963410 -1349.88826762686 -0.000507364204 -1349.88844662395 -0.000178997088 -1349.88846553383 -0.000018909883 -1349.88846589380 -0.000000359976 -1349.88830707522 0.000158818589 -1349.88830730603 -0.000000230815 -1349.88830724261 0.000000063422 -1349.88830732920 -0.000000086592 -1349.88830733266 -0.000000003464 -1349.88830733290 -0.000000000239 -1349.88830733291 -0.000000000005 -1349.88830733294 -0.000000000035 -1349.88830733290 0.000000000040 -1349.88830733 19 1.347034106316e+03 -5.091626284260e+03 1.443221361572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11785993e+00 5.47242218e-01 -1.39537416e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 16 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.021880901 -0.042330198 -0.004087890 -0.056129340 -0.024231800 -0.086817585 -0.000911921 0.162128909 0.064112602 0.105766798 -0.111638760 0.064848695 0.020239044 0.008444787 -0.047341693 0.012224429 -0.010065980 -0.000352694 -0.045412253 -0.010087627 0.001040104 0.008604287 0.008317547 -0.001174966 -0.011351872 0.009543112 -0.001104162 -0.028893039 0.027193853 0.000323314 -0.011291341 -0.001012160 0.000426849 -0.003468115 -0.016889588 -0.000839568 0.004808939 0.004792818 0.002030995 0.002068439 -0.005056825 0.000108448 -0.005741696 -0.001114727 -0.000081712 -0.003419374 -0.001466371 0.004013128 -0.003696850 -0.001645181 0.004497358 -0.003583060 0.001202551 0.000041732 -0.001693977 0.003915639 0.000357042 0.162128909 0.037353931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1349.96279308470 -1349.96281546552 -0.000022380817 -1349.96279948290 0.000015982616 -1349.96281927904 -0.000019796134 -1349.96282042721 -0.000001148170 -1349.96282048588 -0.000000058676 -1349.96282050747 -0.000000021589 -1349.96282050969 -0.000000002214 -1349.96282050972 -0.000000000034 -1349.96282050971 0.000000000006 -1349.96282050973 -0.000000000016 -1349.96282051 11 1.345355482554e+03 -5.005025521030e+03 1.401112158323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 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 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 -100.720382 -88.312735 -18.767485 -18.767262 -14.032727 -14.032691 -9.983755 -9.983348 -9.970795 -9.940104 -9.934397 -9.932897 -9.199257 -7.903125 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0.00292 -0.00803 -0.02021 -0.00168 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22401 0.97483 1.00984 1.09132 0.92606 1.79166 1.79312 1.80255 0.22803 0.22803 0.22761 0.78340 0.80104 0.91778 0.74633 0.77533 0.96442 0.74104 1.22737 0.97782 1.00519 1.14496 0.59512 1.79784 1.79730 1.79528 0.20931 0.20815 0.20965 0.70727 0.71222 0.67524 0.49584 0.33574 0.43273 1.13286 0.85890 0.97904 1.01487 1.22839 0.80441 1.23248 0.50548 0.28287 0.51056 1.13289 0.85888 0.98200 1.01521 1.11283 1.13160 1.01051 0.43750 0.45212 0.37450 1.15963 0.83078 0.85708 0.86261 1.11583 0.96920 0.89803 0.47109 0.21320 0.33161 1.15901 0.83143 0.81078 0.75657 0.96425 0.97406 1.22050 0.20362 0.22308 0.55325 1.17443 0.81385 0.74758 0.56639 0.80541 0.91337 0.85286 -0.03805 -0.16923 0.22365 1.17428 0.81409 0.74458 0.57309 0.88757 0.95179 0.80556 0.02220 0.24925 0.24155 1.17438 0.81401 0.73380 0.70568 0.84364 0.84842 0.87190 0.01265 -0.08116 0.24031 1.17443 0.81412 0.77021 0.29553 0.87902 0.89850 0.78150 -0.15511 -0.19630 0.17931 1.17440 0.81410 0.75725 0.50584 0.89140 0.95019 0.76936 -0.08161 0.15615 0.22615 1.17433 0.81417 0.74792 0.54228 0.93206 0.89207 0.80530 0.18226 0.07344 0.25599 0.50211 0.19675 0.51041 0.23216 0.51317 0.25549 0.48475 0.17144 0.48506 0.18533 0.49387 0.19032 0.49270 0.18357 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S O O N N C C C C C C H H H H H H H -0.029189 0.931917 -0.549854 -0.508037 -0.709061 -0.696551 0.109734 -0.463966 -0.163614 0.558791 -0.163227 -0.419810 0.301139 0.257432 0.231343 0.343806 0.329613 0.315812 0.323720 0.00000 -2.19549786e+00 -1.09351281e-01 -8.56660628e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5804 -0.2779 -2.1774 5.9966 -65.3476 -84.0846 -90.4742 -6.3849 -12.6435 0.4706 14.6212 -4.1158 -10.5054 -6.3849 -12.6435 0.4706 -124.1957 -3.1675 28.2001 -56.0967 17.5549 -26.3059 -10.2724 4.5387 7.4158 -9.5581 -1630.8587 -1170.8049 -292.6548 -63.7528 -93.8930 -78.3981 -46.6570 50.6645 -60.1675 -468.3403 -387.3188 -242.9343 -21.4571 -0.8439 10.2724 0 -1349.9628205 5.505E-9 1.046E-4 10.8705055,-3.0599874,-7.8105181,-4.7469977,-9.4001414,0.349887 C01 [X(C6H7Cl1N2O2S1)] -2.1954979 -0.1093513 -0.8566606 @ 0.000019029 -0.000002283 -0.000013897 -0.000302470 -0.000325412 -0.000256553 -0.000004005 0.000228707 -0.000060392 0.000051372 -0.000099923 0.000146095 0.000152964 0.000017568 0.000152243 -0.000001436 -0.000004655 0.000008728 0.000394818 0.000128648 0.000060221 -0.000089369 -0.000039175 -0.000034456 -0.000096121 0.000026891 0.000036788 0.000045280 0.000024712 0.000019333 0.000007475 -0.000007176 -0.000021713 -0.000008121 -0.000002894 0.000001636 -0.000001216 -0.000000983 -0.000001806 0.000005809 0.000002741 0.000001467 0.000001944 0.000001986 -0.000007681 -0.000093856 0.000003903 0.000035556 -0.000083285 0.000035438 -0.000043639 0.000000622 0.000009000 -0.000020757 0.000000565 0.000002906 -0.000001173 199.5943999999999 AuxInfo=1/0/N:12,11,8,10,9,7,1,6,5,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:19ClSO1O1NNC3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s2;;s2;s7;s1s7;s6s8;s9;s10s11;s8;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000074834 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H7ClN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.5943999999999 0 1 AuxInfo=1/0/N:12,11,8,10,9,7,1,6,5,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:19ClSO1O1NNC3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s2;;s2;s7;s1s7;s6s8;s9;s10s11;s8;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16108.inp" -scrdir="/scratch/" chk=000074834-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 32 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000415 0.000112 0.011084 0.002652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.461257e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 908.5950666008 150 340 150 53 53 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.5943999999999 AuxInfo=1/0/N:12,11,8,10,9,7,1,6,5,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:19ClSO1O1NNC3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s2;;s2;s7;s1s7;s6s8;s9;s10s11;s8;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.417959 0.000000 4.987123 1.628486 0.000000 3.405574 1.622224 2.819468 0.000000 3.438709 1.831682 2.742010 2.859167 0.000000 6.064263 5.216894 5.081013 6.280569 6.186079 0.000000 2.831799 1.901518 2.833935 2.898866 2.890671 3.709763 0.000000 4.146557 2.783525 2.956223 3.925459 3.867065 2.443717 1.399107 0.000000 1.818948 2.913743 4.155475 3.467042 3.463362 4.245827 1.402839 2.460675 0.000000 4.674498 4.137454 4.364858 5.147495 5.069984 1.389843 2.435766 1.424935 2.855985 0.000000 2.793816 4.206151 5.236594 4.787417 4.747786 3.739698 2.414044 2.829410 1.410287 2.467430 0.000000 4.112152 4.682586 5.319013 5.479420 5.412576 2.453922 2.784858 2.448836 2.444485 1.427024 1.407303 0.000000 4.983221 2.811892 2.358898 4.053428 3.989452 2.726162 2.152625 1.096629 3.435078 2.212209 3.925083 3.461682 0.000000 2.907145 5.080857 6.238963 5.487825 5.451978 4.625000 3.407391 3.923520 2.168536 3.457905 1.094133 2.174203 5.019068 0.000000 4.958113 5.778178 6.369018 6.538848 6.463736 2.701118 3.880635 3.445637 3.430869 2.188603 2.164627 1.095842 4.380265 2.492309 0.000000 4.449282 2.363550 2.726659 3.346095 1.033305 6.765965 3.715823 4.498918 4.450593 5.772013 5.714900 6.270906 4.390523 6.457794 7.322926 0.000000 2.949020 2.386573 3.605403 2.883739 1.032760 6.837366 3.317200 4.505789 3.515185 5.614977 4.833334 5.727436 4.790644 5.365728 6.752558 1.734226 0.000000 6.640019 6.151586 6.090197 7.162307 7.064132 1.015737 4.532760 3.368913 4.847139 2.101160 4.072882 2.673798 3.738839 4.788085 2.489687 7.685360 7.664060 0.000000 6.647170 5.261538 4.809931 6.387941 6.293371 1.015926 4.046248 2.658430 4.846338 2.100898 4.563918 3.376875 2.510673 5.518841 3.713835 6.737563 7.051933 1.742992 0.000000 C6H7ClN2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.5943999999999 AuxInfo=1/0/N:12,11,8,10,9,7,1,6,5,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:19ClSO1O1NNC3C3C3C3C3C3HHHHHHH/rB:;s2;s2;s2;;s2;s7;s1s7;s6s8;s9;s10s11;s8;s11;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; 0.9299360 0.5937618 0.4007049 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= 4465 NPrTT= 22007 LenC2= 4055 LenP2D= 13325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.30D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1349.40349991640 -1348.92471878713 0.478781129266 -1349.45014717197 -0.525428384834 -1349.74991172676 -0.299764554790 -1349.93744802008 -0.187536293325 -1349.93645118779 0.000996832293 -1349.94013630889 -0.003685121097 -1349.96246723685 -0.022330927966 -1349.96266458570 -0.000197348843 -1349.96272158109 -0.000056995395 -1349.96272742739 -0.000005846294 -1349.96272850135 -0.000001073965 -1349.96282649362 -0.000097992265 -1349.96282656187 -0.000000068254 -1349.96282628922 0.000000272653 -1349.96282666083 -0.000000371610 -1349.96282669475 -0.000000033926 -1349.96282669746 -0.000000002701 -1349.96282669753 -0.000000000074 -1349.96282669756 -0.000000000026 -1349.96282669759 -0.000000000031 -1349.96282670 21 1.345355541944e+03 -5.005025727417e+03 1.401112292175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 402653184 MDV= 338431578 LenX= 338431578 LenY= 338408637 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= 11325 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860755. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.57D-15 1.67D-09 XBig12= 3.39D+02 1.08D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.57D-15 1.67D-09 XBig12= 1.23D+02 1.98D+00. 57 vectors produced by pass 2 Test12= 8.57D-15 1.67D-09 XBig12= 5.49D-01 1.07D-01. 57 vectors produced by pass 3 Test12= 8.57D-15 1.67D-09 XBig12= 3.90D-04 2.14D-03. 49 vectors produced by pass 4 Test12= 8.57D-15 1.67D-09 XBig12= 1.08D-07 3.41D-05. 10 vectors produced by pass 5 Test12= 8.57D-15 1.67D-09 XBig12= 1.26D-11 4.31D-07. 3 vectors produced by pass 6 Test12= 8.57D-15 1.67D-09 XBig12= 3.52D-15 8.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 290 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.333 12.594 132.773 1.155 -1.619 69.226 299.670 53.835 311.933 -16.502 -13.370 150.789 (Enter /mnt/data/applications/G09/g09/l716.exe) PT607.500S Tue Jun 6 12:36:42 2017 -100.72037 -88.31273 -18.76749 -18.76726 -14.03273 -14.03269 -9.98376 -9.98335 -9.97080 -9.94010 -9.93440 -9.93290 -9.19925 -7.90312 -7.02527 -7.01123 -7.01072 -5.92257 -5.92182 -5.92035 -0.98332 -0.88391 -0.86922 -0.82724 -0.82005 -0.77226 -0.72270 -0.68144 -0.63996 -0.58362 -0.56802 -0.51021 -0.50348 -0.48038 -0.46189 -0.44895 -0.43490 -0.42807 -0.41216 -0.39552 -0.37772 -0.36859 -0.34954 -0.33139 -0.28959 -0.27777 -0.27280 -0.26364 -0.25330 -0.24761 -0.23689 -0.23223 -0.19780 -0.09063 -0.07782 -0.05342 -0.03970 -0.02387 0.00482 0.02063 0.04183 0.06095 0.08201 0.08637 0.10792 0.12133 0.13917 0.14279 0.16985 0.20175 0.21390 0.24704 0.25633 0.26966 0.30887 0.31248 0.32213 0.32484 0.33812 0.35397 0.35946 0.37272 0.37946 0.38860 0.40140 0.40879 0.41508 0.43239 0.44198 0.45318 0.46541 0.47484 0.49432 0.51066 0.53577 0.55471 0.58349 0.59097 0.59546 0.62547 0.64130 0.66375 0.67457 0.70224 0.71674 0.72712 0.75072 0.77110 0.78539 0.82435 0.83248 0.84700 0.88505 0.89797 0.90404 0.93049 0.94706 0.97136 0.99654 1.01856 1.05088 1.10375 1.10474 1.14675 1.18821 1.26629 1.36787 1.38198 1.41994 1.55759 5.04478 5.05965 5.08680 5.87403 5.89476 5.91633 7.34366 8.83357 22.23330 22.51203 22.55111 22.62919 22.65961 22.75593 31.37668 31.46815 41.41858 41.44642 191.58485 217.73591 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S O O N N C C C C C C H H H H H H H -0.029163 0.931991 -0.549836 -0.508029 -0.709069 -0.696539 0.109597 -0.463859 -0.163658 0.558809 -0.163339 -0.419791 0.301154 0.257468 0.231316 0.343806 0.329612 0.315808 0.323723 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl S O O N N C C C C C C -0.029163 0.931991 -0.549836 -0.508029 -0.035651 -0.057009 0.109597 -0.162706 -0.163658 0.558809 0.094129 -0.188475 0.00000 -2.12464940e+00 2.92809143e-01 9.82712007e-01 1.59333198e+02 1.25936807e+01 1.32772702e+02 1.15535175e+00 -1.61856876e+00 6.92259835e+01 -5.2409 0.0014 0.0014 0.0030 6.1364 8.1161 56.9310 96.3163 117.2561 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 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 56.9286 96.3098 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