Gaussian 09 GINC-KIMIK2027 CBGUSER 000050914 EM64L-G09RevD.01 16-May-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 218.97849999999988 0 1 AuxInfo=1/0/N:11,7,12,8,10,9,13,2,1,4,3,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:17ClClOOOO1C3C3C3C3C3C3C3HHHH/rB:;;;;;;s1s7;s3s8;s4s9;s7;s2s10s11;s5s6s7;s11;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21456.inp" -scrdir="/scratch/" chk=000050914.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 000050914 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 6 7 7 7 8 9 10 11 11 8 12 9 15 10 16 13 17 13 8 11 13 9 10 12 12 14 1.7321 1.7254 1.3651 0.9729 1.3646 0.9731 1.3597 0.981 1.233 1.3949 1.3949 1.4584 1.3948 1.3949 1.3949 1.3948 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 13 8 8 11 1 1 7 3 3 8 4 4 9 7 7 12 2 2 10 5 5 6 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 16 17 11 13 13 7 9 9 8 10 10 9 12 12 12 14 14 10 11 11 6 7 7 108.3353 108.5046 111.8591 119.9995 122.0874 117.9131 120.3831 119.6213 119.9956 120.7829 119.2123 120.0048 119.4045 120.5958 119.9998 120.0055 120.0601 119.9338 121.0355 118.9697 119.9949 122.4093 112.3191 125.2715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 17 17 11 11 13 13 8 8 13 13 8 8 11 11 1 1 7 7 3 3 8 8 4 4 9 9 7 7 14 14 3 3 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 10 10 13 13 8 8 8 8 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 8 10 9 12 6 7 1 9 1 9 12 14 12 14 5 6 5 6 3 10 3 10 4 12 4 12 2 11 2 11 2 10 2 10 0.0065 179.9921 -0.0022 -179.9987 -0.0095 -179.9389 -179.9879 -0.0145 0.0294 -179.9972 0.0003 -179.7251 179.9837 0.2583 -120.0687 60.0043 59.9482 -119.9788 -0.0217 179.9928 -179.9953 0.0192 0.008 -179.9954 179.9937 -0.0097 0.0018 179.9921 -179.9947 -0.0045 179.9996 0.0092 -0.2746 179.735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 102 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= 4465 NPrTT= 22438 LenC2= 3979 LenP2D= 13419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.52D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.01707 0.02016 0.02130 0.02156 0.02157 0.02157 0.02157 0.02160 0.02162 0.02167 0.02185 0.02220 0.06017 0.15253 0.16136 0.16201 0.17000 0.19653 0.22502 0.24575 0.24980 0.25000 0.25033 0.25082 0.25491 0.25616 0.27812 0.32642 0.34932 0.35247 0.38320 0.42634 0.42706 0.45502 0.46384 0.48344 0.49686 0.50859 0.51914 0.52372 0.52682 0.53859 0.54596 0.92008 RFO step: Lambda=-2.20026130D-06. 1 2 3 0.00134215 0.00000161 0.00000000 0.00000352 0.00000311 0.00000311 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 3.44442 3.40912 2.64351 1.87839 2.60819 1.88112 2.66407 1.87846 2.36683 2.68699 2.69058 2.80669 2.65781 2.68810 2.66649 2.64774 2.06214 1.93286 1.90600 1.88847 2.05385 2.14755 2.08179 2.16976 2.00406 2.10936 2.18432 1.98888 2.10998 2.09597 2.12176 2.06545 2.11861 2.06437 2.10021 2.07765 2.09642 2.10912 2.11236 1.94501 2.22582 0.00369 -3.13817 0.00077 -3.14082 -0.00087 -3.14083 -3.14133 0.00036 0.00059 -3.14091 0.00014 -3.14091 3.14142 0.00037 3.13825 -0.00158 -0.00301 3.14034 -0.00057 3.14130 3.14094 -0.00037 0.00013 -3.14146 3.14147 -0.00012 0.00049 -3.14097 -3.14110 0.00062 3.14108 -0.00064 -0.00106 3.14040 0.00015 0.00020 0.00031 -0.00001 0.00038 0.00019 -0.00033 0.00007 -0.00015 -0.00028 -0.00016 0.00040 -0.00016 0.00002 -0.00003 0.00019 -0.00002 -0.00004 0.00001 0.00002 0.00014 -0.00029 0.00014 -0.00025 0.00022 0.00002 0.00009 -0.00010 0.00001 -0.00002 0.00008 -0.00006 -0.00014 0.00016 -0.00002 -0.00002 0.00001 0.00001 0.00022 0.00000 -0.00021 -0.00003 -0.00003 -0.00001 -0.00001 0.00004 -0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00005 0.00005 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00052 0.00061 0.00067 0.00007 0.00040 0.00032 -0.00001 0.00056 0.00004 -0.00032 -0.00040 0.00101 -0.00024 0.00015 0.00008 0.00021 0.00008 -0.00013 -0.00119 0.00031 0.00046 -0.00048 -0.00002 -0.00037 0.00044 -0.00007 0.00049 -0.00041 -0.00008 0.00007 -0.00006 -0.00001 -0.00033 0.00052 -0.00019 -0.00024 0.00021 0.00003 0.00035 0.00012 -0.00047 -0.00030 -0.00052 -0.00014 -0.00018 0.00072 -0.00139 -0.00149 -0.00017 -0.00076 0.00055 0.00033 -0.00044 -0.00037 -0.00114 -0.00207 -0.00435 -0.00134 -0.00362 0.00086 0.00110 -0.00033 -0.00009 0.00037 0.00041 0.00015 0.00019 -0.00030 0.00001 -0.00034 -0.00003 0.00008 -0.00024 0.00087 0.00055 -0.00010 0.00011 0.00023 -0.00011 0.00066 0.00021 -0.00095 -0.00027 -0.00023 -0.00037 -0.00024 0.00056 -0.00031 -0.00011 -0.00012 0.00039 -0.00008 -0.00020 0.00104 -0.00009 0.00039 -0.00048 0.00010 -0.00043 0.00057 -0.00014 -0.00014 -0.00003 0.00017 -0.00020 0.00031 -0.00011 -0.00039 0.00064 -0.00025 0.00003 -0.00012 0.00008 0.00098 -0.00058 -0.00040 -0.00161 -0.00115 -0.00037 -0.00042 -0.00083 -0.00042 0.00101 -0.00013 -0.00044 -0.00157 -0.00041 -0.00028 0.00098 0.00111 0.00109 0.00152 -0.00038 0.00005 -0.00026 -0.00075 0.00078 0.00029 -0.00040 -0.00035 0.00004 0.00009 0.00024 -0.00058 0.00019 -0.00062 -0.00003 0.00080 -0.00016 0.00067 0.00042 0.00072 0.00090 -0.00004 0.00105 0.00053 -0.00096 0.00029 -0.00019 -0.00069 -0.00064 0.00157 -0.00055 0.00004 -0.00003 0.00060 0.00000 -0.00033 -0.00015 0.00021 0.00085 -0.00094 0.00009 -0.00080 0.00101 -0.00021 0.00035 -0.00044 0.00009 -0.00014 0.00026 -0.00012 -0.00072 0.00117 -0.00044 -0.00020 0.00009 0.00011 0.00133 -0.00046 -0.00087 -0.00190 -0.00167 -0.00051 -0.00060 -0.00010 -0.00181 -0.00047 -0.00030 -0.00119 -0.00102 -0.00008 -0.00072 0.00062 -0.00003 -0.00098 -0.00283 -0.00172 -0.00356 0.00060 0.00036 0.00044 0.00020 -0.00003 0.00006 0.00019 0.00028 -0.00006 -0.00056 -0.00015 -0.00065 0.00005 0.00056 0.00071 0.00122 3.44484 3.40984 2.64442 1.87835 2.60924 1.88165 2.66311 1.87875 2.36664 2.68630 2.68994 2.80826 2.65726 2.68814 2.66646 2.64834 2.06213 1.93253 1.90585 1.88868 2.05470 2.14660 2.08188 2.16895 2.00507 2.10916 2.18467 1.98844 2.11007 2.09583 2.12202 2.06533 2.11788 2.06554 2.09977 2.07745 2.09651 2.10923 2.11369 1.94455 2.22495 0.00179 -3.13984 0.00026 -3.14143 -0.00097 3.14054 3.14139 0.00006 -0.00060 3.14126 0.00007 3.14155 -3.14115 0.00034 3.13727 -0.00441 -0.00472 3.13678 0.00003 -3.14152 3.14138 -0.00017 0.00010 -3.14140 -3.14152 0.00016 0.00043 -3.14153 -3.14125 -0.00003 3.14114 -0.00008 -0.00035 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000403 0.000128 0.006256 0.001342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.166718e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 4 4 5 5 6 7 7 7 8 9 10 11 11 8 12 9 15 10 16 13 17 13 8 11 13 9 10 12 12 14 1.8227 1.804 1.3989 0.994 1.3802 0.9954 1.4098 0.994 1.2525 1.4219 1.4238 1.4852 1.4065 1.4225 1.411 1.4011 1.0912 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 9 10 13 8 8 11 1 1 7 3 3 8 4 4 9 7 7 12 2 2 10 5 5 6 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 16 17 11 13 13 7 9 9 8 10 10 9 12 12 12 14 14 10 11 11 6 7 7 110.7445 109.2059 108.2011 117.6771 123.0453 119.2775 124.318 114.8244 120.8576 125.1525 113.9547 120.8929 120.0903 121.568 118.3417 121.3872 118.2798 120.333 119.0405 120.116 120.8435 121.029 111.4407 127.5302 -DE/DX = 0.0|-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 = 0.0002|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002 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 15 15 16 16 17 17 11 11 13 13 8 8 13 13 8 8 11 11 1 1 7 7 3 3 8 8 4 4 9 9 7 7 14 3 3 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 9 9 10 10 13 13 8 8 8 8 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 8 10 9 12 6 7 1 9 1 9 12 14 12 14 5 6 5 6 3 10 3 10 4 12 4 12 2 11 2 11 2 10 2 0.2115 -179.8038 0.0442 -179.9559 -0.0496 180.0435 180.0152 0.0206 0.0341 180.0394 0.0082 180.0392 -180.0099 0.0211 179.8086 -0.0908 -0.1723 179.9283 -0.0328 -180.0165 179.9624 -0.0213 0.0077 -179.9923 -180.0069 -0.0068 0.0281 -179.9644 -179.972 0.0356 179.9709 -0.0368 -0.0607 -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 = 0.0001|-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 = 0.0|-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 0 218.97849999999988 AuxInfo=1/0/N:11,7,12,8,10,9,13,2,1,4,3,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:17ClClOOOO1C3C3C3C3C3C3C3HHHH/rB:;;;;;;s1s7;s3s8;s4s9;s7;s2s10s11;s5s6s7;s11;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.247217 0.000000 2.968293 5.100131 0.000000 5.088127 2.994430 2.731104 0.000000 4.007545 5.389782 5.759063 6.242306 0.000000 3.181337 6.065632 5.419540 6.414143 2.272929 0.000000 2.718459 3.994766 3.668298 4.154229 2.341349 2.392473 0.000000 1.732145 4.515072 2.399516 3.657154 3.441463 3.113918 1.394868 0.000000 2.708146 4.013557 1.365055 2.382646 4.601684 4.437210 2.415865 1.394794 0.000000 4.007251 2.721088 2.380714 1.364583 4.914050 5.070428 2.789696 2.416022 1.394921 0.000000 4.014200 2.693259 4.154588 3.666399 2.907557 3.426995 1.394917 2.416019 2.789620 2.415861 0.000000 4.521973 1.725394 3.656094 2.396951 4.217461 4.662269 2.416025 2.789852 2.416033 1.394878 1.394791 0.000000 3.056631 5.131328 4.896063 5.612037 1.359718 1.232991 1.458398 2.496766 3.766989 4.247457 2.444873 3.732880 0.000000 4.874924 2.830765 5.242803 4.548228 2.779668 3.586779 2.156573 3.402650 3.877849 3.401669 1.088236 2.155115 2.645588 0.000000 2.347563 5.884970 0.972886 3.690948 5.710506 5.182450 3.788310 2.400718 1.909300 3.180454 4.562994 4.324770 4.805058 5.634100 0.000000 4.941381 3.963141 2.199804 0.973105 6.700140 6.717491 4.551559 3.765550 2.376355 1.910996 4.326812 3.192130 5.993715 5.294960 3.165763 0.000000 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4.028807 2.140933 0.995448 6.921124 6.845164 4.661162 3.839728 2.438239 1.949305 4.395001 3.251776 6.130125 5.367571 3.111593 0.000000 5.144323 6.156365 6.968699 7.321925 0.994036 2.369382 3.245876 4.493648 5.700917 5.968186 3.689330 5.089613 1.962391 3.233658 7.009887 7.857691 0.000000 0.7954237 0.4793330 0.2990947 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= 149 149 149 149 149 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 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 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= 4465 NPrTT= 22438 LenC2= 3955 LenP2D= 13277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.78D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 148 148 148 148 148 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1489.03244228276 -1488.98478545351 0.047656829252 -1489.18779182065 -0.203006367141 -1489.02706508456 0.160726736086 -1489.27226164934 -0.245196564779 -1489.29235275405 -0.020091104706 -1489.29403314353 -0.001680389480 -1489.29411295068 -0.000079807150 -1489.29412368887 -0.000010738195 -1489.29412572884 -0.000002039973 -1489.29423713501 -0.000111406169 -1489.29423734235 -0.000000207338 -1489.29423726798 0.000000074375 -1489.29423736930 -0.000000101320 -1489.29423737163 -0.000000002338 -1489.29423737197 -0.000000000332 -1489.29423737200 -0.000000000032 -1489.29423737202 -0.000000000023 -1489.29423737201 0.000000000010 -1489.29423737 19 1.485276825851e+03 -5.494639292458e+03 1.533164012426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181520. IVT= 91580 IEndB= 91580 NGot= 939524096 MDV= 868204437 LenX= 868204437 LenY= 868180280 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.00577807e-01 -6.00075152e-01 5.27839472e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 0.021762799 -0.035857872 0.002485023 -0.024997453 0.027501242 -0.001406117 -0.030163767 -0.006476794 0.000867377 -0.015714600 0.012334143 -0.000540812 -0.005996448 0.017037503 0.024561417 0.021327538 -0.011719810 -0.021058584 -0.004805658 0.004312094 0.003940411 -0.010286992 0.028056953 -0.004565309 0.023064878 0.003986963 -0.000636638 -0.006040178 0.002794589 0.000132115 -0.001953661 0.007289000 0.001491067 0.018599325 -0.011985341 -0.000810000 0.001631361 -0.004848566 -0.005069844 0.000894157 0.002755453 0.001297051 0.009108777 -0.018825897 0.000757057 -0.008383949 -0.018129809 0.000977921 0.011953870 0.001776148 -0.002422135 0.035857872 0.013741803 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1489.31544819451 -1489.31630322077 -0.000855026255 -1489.31630596749 -0.000002746726 -1489.31630443651 0.000001530981 -1489.31631132500 -0.000006888485 -1489.31644523817 -0.000133913172 -1489.31644536177 -0.000000123599 -1489.31644518698 0.000000174790 -1489.31644549138 -0.000000304403 -1489.31644550800 -0.000000016619 -1489.31644550950 -0.000000001503 -1489.31644550963 -0.000000000126 -1489.31644550967 -0.000000000042 -1489.31644550966 0.000000000013 -1489.31644551 14 1.484272875161e+03 -5.451892652694e+03 1.512552164154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181520. IVT= 91580 IEndB= 91580 NGot= 939524096 MDV= 868204437 LenX= 868204437 LenY= 868180280 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.740044 -100.718221 -18.836617 -18.826133 -18.819248 -18.776425 -10.053177 -10.013201 -10.012638 -10.003182 -9.989603 -9.963328 -9.945028 -9.218694 -9.197019 -7.044603 -7.030520 -7.030400 -7.023333 -7.008922 -7.008227 -1.027460 -1.026062 -1.000462 -0.945662 -0.845866 -0.816456 -0.776174 -0.731339 -0.687846 -0.634444 -0.612997 -0.562839 -0.535566 -0.523832 -0.471766 -0.471312 -0.433993 -0.429745 -0.420647 -0.406087 -0.402054 -0.384669 -0.364506 -0.361582 -0.351168 -0.339121 -0.338294 -0.318543 -0.307416 -0.289356 -0.284747 -0.280458 -0.240829 -0.233164 -0.225297 -0.104937 -0.064950 -0.056766 -0.031505 -0.010811 0.012726 0.031952 0.058661 0.085704 0.110335 0.126320 0.147895 0.150798 0.186283 0.200710 0.207790 0.221780 0.233165 0.246820 0.268870 0.281342 0.312686 0.325019 0.326677 0.334012 0.355695 0.358389 0.364511 0.372621 0.377350 0.383217 0.403150 0.422288 0.427106 0.441230 0.474284 0.505918 0.508880 0.509616 0.518070 0.549601 0.583063 0.601554 0.606468 0.628212 0.645592 0.653037 0.674941 0.683095 0.691773 0.703091 0.717971 0.752855 0.758519 0.759437 0.786655 0.796221 0.821777 0.835024 0.882577 0.915604 0.937118 0.954729 0.985809 0.995769 1.033812 1.057971 1.084440 1.097189 1.114302 1.178408 1.192402 1.381801 1.578605 1.678639 1.704926 1.724585 5.846545 5.864524 5.880837 5.897679 5.901451 5.918593 8.796654 8.849988 22.180248 22.462947 22.516679 22.556964 22.624460 22.661057 22.749425 41.448978 41.475980 41.490959 41.534567 217.700844 217.758764 137.016853 137.016894 29.116997 29.116407 29.116332 29.116923 15.956964 15.955174 15.954665 15.955142 15.955192 15.954075 15.953614 21.398662 21.398414 20.479548 20.497698 20.498504 20.478660 20.497994 20.498525 2.471328 2.501392 2.687180 2.848025 1.956887 2.527623 2.571455 1.843020 2.372089 1.868837 1.781991 1.888807 1.797633 1.977066 1.711600 1.776628 2.195104 1.240798 2.255748 1.565804 2.072338 1.950227 2.189169 1.746828 2.348352 1.804266 2.297201 2.153932 2.411064 2.103361 2.380852 2.442611 2.560680 1.939383 1.963921 2.010169 1.771930 2.743919 2.785095 2.207102 1.896026 1.632150 1.810327 2.171292 2.634387 2.190118 1.964156 2.273524 1.822207 1.885783 2.049930 1.438385 1.260957 1.469811 1.261147 1.894522 1.449300 2.391021 1.868617 2.036158 1.429955 1.617226 2.570797 2.371328 1.568732 2.266904 2.199721 1.589935 2.365587 1.998434 2.515888 2.800345 1.676909 2.729690 2.359783 2.692493 3.004718 2.739461 2.832185 2.604843 2.760711 3.028903 3.071688 2.883772 2.605678 3.040578 2.753566 2.664828 2.672104 2.652484 2.605530 3.057630 2.832911 3.047984 2.865440 2.780195 3.019510 3.032999 2.815280 2.978689 3.046827 2.882229 2.918566 3.141450 2.980019 3.832361 3.697137 2.998576 4.831045 5.000328 5.192524 5.114367 16.514614 16.516640 16.574353 16.577942 16.513459 16.508112 34.870448 34.892379 57.410180 57.405359 57.405236 57.405608 57.391541 57.399104 57.384529 105.853392 105.846610 105.844988 105.841338 561.934722 562.007426 1.484272875161D+03 PT876S 2017-05-16T09:55:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O O O C C C C C C C H H H H 0.039886 0.039858 -0.442695 -0.391536 -0.389654 -0.210325 0.627694 -0.696634 0.346397 0.324860 -0.404195 -0.322785 0.049216 0.278805 0.369858 0.392674 0.388576 0.00000 -18.77642 -10.05318 -10.01320 -10.01264 -10.00318 -9.98960 -9.96333 -9.94503 -9.21869 -9.19702 -7.04460 -7.03052 -7.03040 -7.02333 -7.00892 -7.00823 -1.02746 -1.02606 -1.00046 -0.94566 -0.84587 -0.81646 -0.77617 -0.73134 -0.68785 -0.63444 -0.61300 -0.56284 -0.53557 -0.52383 -0.47177 -0.47131 -0.43399 -0.42975 -0.42065 -0.40609 -0.40205 -0.38467 -0.36451 -0.36158 -0.35117 -0.33912 -0.33829 -0.31854 -0.30742 -0.28936 -0.28475 -0.28046 -0.24083 -0.23316 -0.22530 -0.10494 -0.06495 -0.05677 -0.03150 -0.01081 0.01273 0.03195 0.05866 0.08570 0.11033 0.12632 0.14790 0.15080 0.18628 0.20071 0.20779 0.22178 0.23317 0.24682 0.26887 0.28134 0.31269 0.32502 0.32668 0.33401 0.35570 0.35839 0.36451 0.37262 0.37735 0.38322 0.40315 0.42229 0.42711 0.44123 0.47428 0.50592 0.50888 0.50962 0.51807 0.54960 0.58306 0.60155 0.60647 0.62821 0.64559 0.65304 0.67494 0.68310 0.69177 0.70309 0.71797 0.75285 0.75852 0.75944 0.78666 0.79622 0.82178 0.83502 0.88258 0.91560 0.93712 0.95473 0.98581 0.99577 1.03381 1.05797 1.08444 1.09719 1.11430 1.17841 1.19240 1.38180 1.57860 1.67864 1.70493 1.72458 5.84654 5.86452 5.88084 5.89768 5.90145 5.91859 8.79665 8.84999 22.18025 22.46295 22.51668 22.55696 22.62446 22.66106 22.74942 41.44898 41.47598 41.49096 41.53457 217.70084 217.75876 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 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-0.26138 0.00625 -0.75596 0.14316 -1.65667 0.01477 -0.17014 -0.29516 0.15841 -0.45867 -0.86873 -0.32450 -0.25080 0.64934 0.53661 -0.21288 0.11184 -0.27293 0.19378 -0.15235 -0.13520 -0.25884 -0.17760 -0.00002 0.00001 -0.00485 -0.00910 -0.01583 -0.00611 -0.03577 0.01082 -0.03803 0.06451 -0.02274 0.05892 -0.02717 0.03008 -0.02012 -0.01172 -0.00733 -0.00257 -0.00259 -0.00780 0.00182 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74385 1.22398 0.97520 1.00928 1.09674 0.92750 1.79763 1.78652 1.80274 0.22736 0.22846 0.22759 0.86128 0.71796 0.92024 0.83458 0.64379 0.96460 0.74384 1.22400 0.97483 1.00992 1.09386 0.92313 1.79598 1.78867 1.80258 0.22755 0.22831 0.22770 0.84045 0.74574 0.91713 0.80800 0.67389 0.96859 1.13225 0.85953 0.94075 0.90052 1.16661 0.98118 1.32030 0.40970 0.22335 0.53047 1.13231 0.85942 0.95225 0.89482 1.03929 1.12141 1.29525 0.28547 0.29983 0.50637 1.13236 0.85940 0.95168 0.89324 1.08475 1.08850 1.27288 0.31453 0.33088 0.52147 1.13255 0.85912 0.97803 0.85829 1.16584 1.18628 1.01724 0.30764 0.34794 0.37530 1.17427 0.81399 0.74949 0.42611 0.89104 0.89737 0.84168 -0.08838 -0.33401 0.22893 1.17439 0.81389 0.72708 0.78302 0.86628 0.82140 0.87025 0.13373 0.03050 0.26528 1.17431 0.81403 0.76377 0.25907 0.91015 0.79137 0.87056 -0.13467 0.01848 0.21376 1.17436 0.81397 0.77215 0.27806 0.78064 0.94279 0.83511 0.03270 -0.11355 0.18641 1.17435 0.81398 0.75091 0.56764 0.90137 0.95589 0.76266 -0.00103 0.20509 0.20652 1.17438 0.81398 0.73502 0.69991 0.89730 0.81454 0.85981 0.07429 -0.06531 0.26418 1.17461 0.81389 0.80312 0.23005 0.91883 0.79079 0.73798 0.13853 0.10633 0.17905 0.50437 0.18521 0.46477 0.15759 0.46766 0.13146 0.47087 0.13711 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O O O C C C C C C C H H H H 0.010695 0.005813 -0.464669 -0.386411 -0.449687 -0.228231 0.399513 -0.485821 0.319164 0.297342 -0.337388 -0.268099 0.106817 0.310424 0.377632 0.400888 0.392018 0.00000 -4.21673043e-02 -5.42397728e-01 -2.43808060e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1072 -1.3786 -0.0620 1.3842 -91.1818 -79.4900 -88.5933 15.0735 0.5692 0.7272 -4.7601 6.9317 -2.1716 15.0735 0.5692 0.7272 30.9114 -25.3232 -15.7533 9.1804 21.6281 -4.3746 8.0358 1.1792 -5.8768 1.5824 -2142.0735 -1542.8841 -94.1902 415.8840 -7.3038 206.1616 -24.2020 -19.9686 -31.7655 -587.8768 -385.4569 -305.6263 0.3443 -3.6261 61.3937 0 -1489.3164455 4.818E-9 2.294E-4 -3.53902,5.1535616,-1.6145416,11.2067627,0.4231837,0.5406751 C01 [X(C7H4Cl2O4)] -0.0421673 -0.5423977 -0.0243808 @ 0.000193594 -0.000060158 0.000000045 -0.000128478 0.000159875 -0.000000853 -0.000231498 -0.000251726 0.000034149 -0.000322577 0.000097198 0.000008421 -0.000210860 -0.000331816 0.000025753 -0.000236294 -0.000033006 0.000064313 -0.000765855 -0.000149428 0.000017610 -0.000181110 0.000219552 0.000024358 0.000426989 0.000312435 0.000003492 0.000267919 0.000131790 0.000017408 0.000456028 -0.000012960 0.000008517 -0.000005013 -0.000273267 -0.000043710 0.000793778 0.000321565 -0.000148496 -0.000084537 0.000013856 0.000027823 0.000005632 0.000022957 -0.000034780 -0.000047273 -0.000182661 -0.000020579 0.000069554 0.000015793 0.000016528 218.97849999999988 AuxInfo=1/0/N:11,7,12,8,10,9,13,2,1,4,3,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:17ClClOOOO1C3C3C3C3C3C3C3HHHH/rB:;;;;;;s1s7;s3s8;s4s9;s7;s2s10s11;s5s6s7;s11;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000050914 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H4Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.97849999999988 0 1 AuxInfo=1/0/N:11,7,12,8,10,9,13,2,1,4,3,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:17ClClOOOO1C3C3C3C3C3C3C3HHHH/rB:;;;;;;s1s7;s3s8;s4s9;s7;s2s10s11;s5s6s7;s11;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21962.inp" -scrdir="/scratch/" chk=000050914-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 000050914 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000798 0.000232 0.005789 0.001801 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.412891e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 965.7512157801 154 352 154 56 56 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 0 218.97849999999988 AuxInfo=1/0/N:11,7,12,8,10,9,13,2,1,4,3,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:17ClClOOOO1C3C3C3C3C3C3C3HHHH/rB:;;;;;;s1s7;s3s8;s4s9;s7;s2s10s11;s5s6s7;s11;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.435703 0.000000 3.020569 5.137361 0.000000 5.146947 3.035954 2.683750 0.000000 4.672135 5.188666 6.163701 6.352909 0.000000 2.988276 6.481164 5.425161 6.590678 2.318718 0.000000 2.875128 4.122526 3.773688 4.246203 2.392513 2.457854 0.000000 1.822709 4.618714 2.490090 3.716389 3.738474 3.030100 1.421892 0.000000 2.730007 4.096116 1.398887 2.428385 4.846453 4.431381 2.459944 1.406452 0.000000 4.085008 2.777940 2.365626 1.380194 5.011048 5.229808 2.866101 2.460889 1.422483 0.000000 4.162901 2.784635 4.199877 3.713867 2.697770 3.696775 1.423794 2.435090 2.805117 2.445699 0.000000 4.632561 1.804029 3.664588 2.436203 4.097070 4.909738 2.463393 2.814686 2.433156 1.411047 1.401123 0.000000 3.269800 5.286303 5.044310 5.730819 1.409764 1.252474 1.485239 2.555564 3.838651 4.350626 2.510267 3.808116 0.000000 5.037162 2.923605 5.290889 4.600149 2.276367 3.940351 2.165686 3.419903 3.896323 3.434531 1.091236 2.167547 2.688036 0.000000 2.439898 5.996533 0.994003 3.674980 6.301174 5.195695 3.980266 2.570204 1.982412 3.223773 4.697686 4.406481 5.048357 5.775950 0.000000 4.977844 4.028806 2.140933 0.995447 6.921124 6.845164 4.661162 3.839728 2.438239 1.949304 4.395001 3.251775 6.130125 5.367571 3.111594 0.000000 5.144323 6.156365 6.968699 7.321925 0.994037 2.369382 3.245876 4.493649 5.700917 5.968186 3.689330 5.089613 1.962391 3.233659 7.009887 7.857691 0.000000 C7H4Cl2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.97849999999988 AuxInfo=1/0/N:11,7,12,8,10,9,13,2,1,4,3,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:17ClClOOOO1C3C3C3C3C3C3C3HHHH/rB:;;;;;;s1s7;s3s8;s4s9;s7;s2s10s11;s5s6s7;s11;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;; 0.7954237 0.4793331 0.2990948 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= 22438 LenC2= 3955 LenP2D= 13277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.78D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 148 148 148 148 148 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1489.06725192778 -1488.82183638326 0.245415544521 -1489.15587316811 -0.334036784849 -1489.14616730652 0.009705861587 -1489.28011926162 -0.133951955097 -1489.31192185689 -0.031802595270 -1489.31585841595 -0.003936559061 -1489.31633662843 -0.000478212478 -1489.31637288029 -0.000036251868 -1489.31637534782 -0.000002467524 -1489.31646453655 -0.000089188735 -1489.31646422401 0.000000312547 -1489.31646468658 -0.000000462574 -1489.31646481914 -0.000000132554 -1489.31646487173 -0.000000052599 -1489.31646487423 -0.000000002495 -1489.31646487471 -0.000000000482 -1489.31646487473 -0.000000000014 -1489.31646487472 0.000000000005 -1489.31646487 19 1.484272704706e+03 -5.451892140257e+03 1.512551754896e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181768. IVT= 91828 IEndB= 91828 NGot= 939524096 MDV= 868204189 LenX= 868204189 LenY= 868180032 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= 11935 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73095337. 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= 11935 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= 1.02D-14 1.85D-09 XBig12= 4.72D+02 1.56D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.02D-14 1.85D-09 XBig12= 1.81D+02 3.26D+00. 51 vectors produced by pass 2 Test12= 1.02D-14 1.85D-09 XBig12= 1.29D+00 1.49D-01. 51 vectors produced by pass 3 Test12= 1.02D-14 1.85D-09 XBig12= 2.73D-03 7.19D-03. 49 vectors produced by pass 4 Test12= 1.02D-14 1.85D-09 XBig12= 1.63D-06 1.29D-04. 17 vectors produced by pass 5 Test12= 1.02D-14 1.85D-09 XBig12= 1.46D-10 1.61D-06. 2 vectors produced by pass 6 Test12= 1.02D-14 1.85D-09 XBig12= 4.52D-14 5.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 272 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.751 -0.268 135.422 -0.019 -0.005 40.965 362.625 -0.203 274.470 -0.104 0.006 58.001 (Enter /mnt/data/applications/G09/g09/l716.exe) PT600.700S 2017-05-16T09:58:32.000+02:00 -100.74005 -100.71825 -18.83661 -18.82613 -18.81925 -18.77642 -10.05318 -10.01320 -10.01264 -10.00318 -9.98961 -9.96333 -9.94504 -9.21870 -9.19704 -7.04461 -7.03052 -7.03040 -7.02335 -7.00895 -7.00825 -1.02746 -1.02606 -1.00046 -0.94566 -0.84587 -0.81646 -0.77618 -0.73134 -0.68785 -0.63444 -0.61300 -0.56284 -0.53557 -0.52383 -0.47177 -0.47131 -0.43399 -0.42975 -0.42065 -0.40609 -0.40206 -0.38467 -0.36450 -0.36158 -0.35117 -0.33912 -0.33830 -0.31855 -0.30742 -0.28936 -0.28475 -0.28048 -0.24083 -0.23317 -0.22530 -0.10494 -0.06496 -0.05675 -0.03150 -0.01081 0.01273 0.03195 0.05866 0.08570 0.11033 0.12633 0.14790 0.15080 0.18629 0.20068 0.20777 0.22174 0.23316 0.24682 0.26888 0.28131 0.31264 0.32501 0.32668 0.33402 0.35570 0.35838 0.36451 0.37263 0.37737 0.38319 0.40313 0.42228 0.42709 0.44124 0.47431 0.50593 0.50888 0.50960 0.51806 0.54962 0.58306 0.60154 0.60646 0.62820 0.64558 0.65304 0.67491 0.68307 0.69178 0.70307 0.71798 0.75286 0.75852 0.75944 0.78669 0.79622 0.82177 0.83502 0.88258 0.91551 0.93714 0.95475 0.98583 0.99575 1.03381 1.05794 1.08443 1.09716 1.11426 1.17829 1.19234 1.38180 1.57861 1.67863 1.70493 1.72458 5.84653 5.86456 5.88090 5.89765 5.90150 5.91857 8.79665 8.84997 22.18025 22.46295 22.51668 22.55696 22.62446 22.66105 22.74942 41.44898 41.47598 41.49096 41.53457 217.70083 217.75875 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 O O C C C C C C C H H H H 0.010723 0.005752 -0.464673 -0.386432 -0.449672 -0.228242 0.399319 -0.485774 0.319177 0.297453 -0.337361 -0.268051 0.106862 0.310395 0.377611 0.400895 0.392017 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O O O O C C C C C C C 0.010723 0.005752 -0.087062 0.014463 -0.057655 -0.228242 0.399319 -0.485774 0.319177 0.297453 -0.026966 -0.268051 0.106862 0.00000 1.96905845e-01 5.07907491e-01 -1.08164447e-03 1.65750848e+02 -2.67877005e-01 1.35421593e+02 -1.86808005e-02 -5.47227872e-03 4.09652023e+01 -5.0541 -1.5028 -0.0027 -0.0014 0.0018 6.5666 41.1080 70.1474 126.1901 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 41.0945 70.1468 126.1896 141.8562 158.1335 203.0891 242.8765 292.2184 296.2423 317.7974 330.7529 349.6433 372.5679 428.0739 466.4210 520.8131 530.1864 555.5393 592.1795 602.7818 603.4745 635.4361 722.9299 752.5044 764.0035 892.3992 904.4500 917.3578 1056.2335 1113.3926 1152.7328 1197.8907 1244.6374 1294.1820 1335.4573 1389.3873 1427.6909 1494.0100 1579.2038 1606.1770 1648.2466 3198.2073 3503.2545 3505.3192 3540.9202 13.5475 13.5984 8.0818 9.8386 11.9021 17.7039 8.7385 8.1134 5.8528 9.6696 7.5604 12.1422 9.0341 1.1208 10.6035 1.1183 2.3921 4.6226 5.4364 6.4443 1.8195 6.0950 9.6321 5.8123 7.1219 9.1967 1.4539 9.6578 2.9786 2.6030 1.3716 2.1483 2.3496 1.5447 3.2522 7.5000 7.5482 4.9521 6.6076 9.0851 8.9986 1.0923 1.0649 1.0649 1.0643 0.0135 0.0394 0.0758 0.1166 0.1754 0.4302 0.3037 0.4082 0.3026 0.5754 0.4873 0.8746 0.7388 0.1210 1.3591 0.1787 0.3962 0.8406 1.1232 1.3796 0.3904 1.4500 2.9660 1.9392 2.4493 4.3152 0.7008 4.7886 1.9579 1.9011 1.0738 1.8163 2.1445 1.5243 3.4174 8.5302 9.0649 6.5124 9.7089 13.8092 14.4035 6.5826 7.7005 7.7092 7.8625 1.3485 0.1564 0.4999 0.5544 1.2389 1.0165 7.1866 3.6815 4.9879 5.7847 2.4994 0.7710 7.2067 170.5948 11.6523 125.1413 74.1128 5.3518 33.1413 42.4361 100.5843 38.2781 19.1768 6.9657 46.7033 13.0742 16.3234 243.1225 251.5320 29.5421 95.3046 188.1441 313.4325 116.3166 2.9567 135.9223 101.3661 34.8897 18.3469 94.8847 277.8943 7.5540 105.7903 98.1831 59.3454 17 17 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.12 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 0.57 0.00 0.00 -0.67 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.42 0.00 0.00 0.36 0.00 0.00 0.28 0.00 0.00 -0.26 0.00 0.00 -0.37 0.00 0.00 -0.29 0.00 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.14 0.00 0.00 -0.18 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 -0.13 0.00 0.00 0.09 0.00 0.00 -0.16 0.00 0.00 -0.46 0.00 0.00 -0.40 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.09 0.00 0.00 0.28 0.00 0.00 0.16 0.00 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