Gaussian 09 GINC-KIMIK2028 CBGUSER 000283042 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 256.49699999999996 0 1 AuxInfo=1/0/N:13,11,10,9,12,1,2,3,6,8,7,5,4/E:(6,7,8)/CRV:2.3,3.3,4.3,10.2,11.2,12.1/rA:17ClClClSO1NN2N2C3C3C3CCHHHH/rB:;;;;;;s7;s4s6s7;s5s6;s4s8;s1s2s3s10;s11;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1879.inp" -scrdir="/scratch/" chk=000283042.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283042 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 32 16 14 14 14 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 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 4 4 5 6 6 6 7 7 8 10 11 13 13 13 12 12 12 9 11 10 9 10 14 8 9 11 12 13 15 16 17 1.7552 1.7551 1.7353 1.7945 1.7982 1.1952 1.3955 1.4174 1.0282 1.3505 1.3349 1.3189 1.5601 1.464 1.1088 1.1032 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 8 7 4 4 6 5 5 6 4 4 8 1 1 1 2 2 3 11 11 11 15 15 16 4 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 10 14 14 9 11 6 7 7 6 12 12 8 13 13 2 3 10 3 10 10 15 16 17 16 17 17 87.0071 123.7859 116.471 119.7431 113.9898 116.0771 118.8067 111.7617 129.4317 126.5516 122.1446 111.3038 111.1644 120.2674 128.5682 108.616 109.4172 109.8822 109.4196 109.8727 109.6142 111.1421 112.2688 112.2734 106.5493 106.5501 107.7094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 10 10 14 14 9 9 14 14 9 8 8 7 7 5 5 5 6 6 6 4 4 4 8 8 8 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 11 11 9 9 9 9 10 10 10 10 8 9 9 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 7 8 13 4 7 4 7 5 12 5 12 11 4 6 4 13 1 2 3 1 2 3 15 16 17 15 16 17 -179.9978 0.001 -0.0034 179.9936 -179.8617 0.1397 0.1567 -179.8418 0.0911 -179.9241 -179.9279 0.0569 -0.0046 0.0016 -179.9998 0.0052 -179.9915 -120.3125 120.2371 -0.0362 59.7019 -59.7485 179.9782 179.952 -60.8147 60.7145 -0.0516 119.1818 -119.2891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 102 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= 5253 NPrTT= 25034 LenC2= 4354 LenP2D= 13511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.75D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.01242 0.01268 0.01383 0.01461 0.01604 0.01648 0.01751 0.02283 0.03768 0.06860 0.07479 0.07749 0.10880 0.13385 0.15105 0.16000 0.16007 0.16072 0.19184 0.22304 0.25000 0.25000 0.25026 0.25139 0.25342 0.25388 0.25741 0.26279 0.26490 0.27859 0.30025 0.30984 0.32730 0.33328 0.33338 0.36357 0.37170 0.42457 0.43164 0.47099 0.49018 0.55098 0.60414 1.03775 RFO step: Lambda=-1.27986310D-06. 1 2 3 0.00140401 0.00000202 0.00000000 0.00000134 0.00000086 0.00000086 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 A25 A26 A27 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 3.56098 3.56108 3.44263 3.49028 3.50126 2.35000 2.64276 2.64555 1.93475 2.65543 2.50965 2.50701 2.97094 2.82717 2.08186 2.08750 2.08749 1.46337 2.20138 2.03913 2.04267 1.96387 2.00484 2.07085 2.00922 2.20311 2.20747 2.12756 1.94815 1.98347 2.12003 2.17969 1.88154 1.91351 1.90739 1.91346 1.90735 1.93963 1.89444 1.94640 1.94645 1.89679 1.89680 1.88185 3.14124 -0.00040 0.00031 -3.14144 -3.13893 0.00271 0.00241 -3.13913 -0.00178 -3.14003 3.14006 0.00181 -0.00015 0.00040 -3.14124 -0.00017 3.14159 -2.11373 2.11433 0.00035 1.02470 -1.03043 3.13877 3.14123 -1.05290 1.05213 -0.00054 2.08852 -2.08964 0.00012 0.00009 0.00004 0.00009 -0.00001 0.00002 -0.00015 0.00009 0.00000 -0.00025 0.00025 0.00031 0.00035 0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00011 0.00001 -0.00012 -0.00001 0.00008 -0.00007 0.00004 0.00003 -0.00007 0.00009 0.00011 -0.00001 0.00014 -0.00012 -0.00021 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00006 -0.00008 0.00007 -0.00007 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00008 -0.00005 0.00009 0.00005 0.00009 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00052 -0.00054 0.00137 0.00008 0.00023 -0.00014 -0.00012 0.00019 -0.00002 -0.00075 0.00034 0.00031 0.00077 0.00001 -0.00001 0.00003 0.00003 0.00001 0.00020 0.00002 -0.00022 0.00006 0.00026 0.00040 -0.00010 -0.00030 0.00045 0.00033 -0.00078 -0.00024 0.00025 -0.00001 0.00059 0.00015 0.00004 0.00016 -0.00003 -0.00088 -0.00015 0.00005 0.00006 0.00004 0.00005 -0.00005 -0.00005 -0.00017 0.00017 0.00009 -0.00003 0.00010 -0.00010 0.00004 0.00160 -0.00169 0.00166 -0.00162 0.00001 0.00013 0.00000 -0.00014 -0.00006 -0.00032 -0.00105 -0.00067 0.00278 0.00206 0.00244 0.00003 0.00002 0.00003 -0.00006 -0.00007 -0.00005 0.00030 0.00028 -0.00082 0.00013 -0.00023 0.00000 -0.00024 0.00014 0.00002 -0.00012 0.00023 0.00027 0.00096 -0.00006 0.00002 0.00002 0.00001 -0.00008 -0.00023 0.00011 0.00012 0.00007 -0.00023 0.00024 -0.00001 -0.00022 -0.00046 0.00011 0.00036 0.00026 -0.00004 -0.00021 0.00005 0.00014 -0.00002 0.00015 -0.00007 -0.00025 0.00008 0.00002 -0.00004 -0.00003 -0.00003 -0.00001 0.00117 0.00188 -0.00183 -0.00116 0.00031 -0.00049 0.00029 -0.00051 0.00002 -0.00028 0.00004 -0.00026 0.00002 -0.00153 -0.00076 0.00148 0.00079 -0.00036 -0.00037 -0.00036 -0.00008 -0.00009 -0.00007 -0.00032 -0.00029 -0.00032 0.00042 0.00045 0.00042 -0.00022 -0.00026 0.00055 0.00021 0.00000 -0.00014 -0.00036 0.00033 0.00000 -0.00087 0.00057 0.00058 0.00173 -0.00005 0.00001 0.00005 0.00004 -0.00007 -0.00003 0.00013 -0.00010 0.00014 0.00002 0.00064 -0.00011 -0.00053 -0.00001 0.00044 -0.00042 0.00002 0.00020 -0.00022 0.00064 0.00029 0.00002 0.00031 -0.00010 -0.00112 -0.00006 0.00006 0.00002 0.00002 0.00002 -0.00006 0.00112 0.00171 -0.00166 -0.00107 0.00027 -0.00039 0.00019 -0.00048 0.00162 -0.00197 0.00170 -0.00188 0.00003 -0.00140 -0.00076 0.00134 0.00073 -0.00069 -0.00142 -0.00102 0.00271 0.00198 0.00237 -0.00030 -0.00027 -0.00029 0.00036 0.00038 0.00036 3.56075 3.56082 3.44318 3.49049 3.50126 2.34986 2.64240 2.64587 1.93475 2.65456 2.51022 2.50760 2.97267 2.82712 2.08187 2.08755 2.08753 1.46330 2.20135 2.03926 2.04257 1.96400 2.00487 2.07148 2.00911 2.20259 2.20746 2.12800 1.94772 1.98349 2.12023 2.17946 1.88218 1.91381 1.90742 1.91377 1.90725 1.93851 1.89438 1.94647 1.94646 1.89681 1.89682 1.88179 -3.14083 0.00131 -0.00135 3.14067 -3.13866 0.00232 0.00260 -3.13961 -0.00017 3.14119 -3.14142 -0.00007 -0.00012 -0.00100 3.14119 0.00117 -3.14087 -2.11441 2.11291 -0.00068 1.02740 -1.02846 3.14114 3.14094 -1.05317 1.05183 -0.00018 2.08890 -2.08928 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000352 0.000091 0.005519 0.001404 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.646825e-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 4 4 5 6 6 6 7 7 8 10 11 13 13 13 12 12 12 9 11 10 9 10 14 8 9 11 12 13 15 16 17 1.8844 1.8844 1.8218 1.847 1.8528 1.2436 1.3985 1.4 1.0238 1.4052 1.3281 1.3267 1.5722 1.4961 1.1017 1.1047 1.1047 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0004|-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 9 9 9 10 8 7 4 4 6 5 5 6 4 4 8 1 1 1 2 2 3 11 11 11 15 15 16 4 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 10 14 14 9 11 6 7 7 6 12 12 8 13 13 2 3 10 3 10 10 15 16 17 16 17 17 83.8449 126.13 116.8334 117.0366 112.5214 114.8691 118.6508 115.1201 126.2292 126.4789 121.9002 111.6206 113.6446 121.4686 124.8868 107.8042 109.6362 109.2856 109.6332 109.2832 111.1326 108.5436 111.5205 111.5231 108.6779 108.6788 107.8223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 9 9 10 10 14 14 9 9 14 14 9 8 8 7 7 5 5 5 6 6 6 4 4 4 8 8 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 8 8 10 10 10 10 10 10 11 11 11 11 11 9 9 11 11 9 9 9 9 10 10 10 10 8 9 9 11 11 12 12 12 12 12 12 13 13 13 13 13 6 7 8 13 4 7 4 7 5 12 5 12 11 4 6 4 13 1 2 3 1 2 3 15 16 17 15 16 -180.0205 -0.023 0.0177 180.0086 -179.8477 0.1551 0.138 -179.8591 -0.1023 180.0894 -180.088 0.1037 -0.0085 0.0231 180.0204 -0.0098 -180.0003 -121.1076 121.142 0.0199 58.7108 -59.0395 179.8384 179.9793 -60.3265 60.2825 -0.0309 119.6633 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.49699999999996 AuxInfo=1/0/N:13,11,10,9,12,1,2,3,6,8,7,5,4/E:(6,7,8)/CRV:2.3,3.3,4.3,10.2,11.2,12.1/rA:17ClClClSO1NN2N2C3C3C3CCHHHH/rB:;;;;;;s7;s4s6s7;s5s6;s4s8;s1s2s3s10;s11;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.850957 0.000000 2.849063 2.849089 0.000000 5.380278 5.379457 6.727618 0.000000 3.637965 3.637277 2.847446 4.693121 0.000000 3.067295 3.067577 3.974399 2.753351 2.335636 0.000000 5.279585 5.282612 5.624382 2.603503 2.921111 2.468914 0.000000 6.464494 6.467151 6.974001 2.585706 4.256447 3.608092 1.350487 0.000000 4.350483 4.351679 5.173761 1.794498 2.912049 1.395489 1.334855 2.252003 0.000000 2.716062 2.715889 2.694979 4.105798 1.195177 1.417390 3.035093 4.362777 2.481174 0.000000 6.677139 6.678330 7.610972 1.798228 5.099218 3.839670 2.264821 1.318947 2.473232 4.918983 0.000000 1.755168 1.755149 1.735342 5.169463 2.417951 2.459606 4.558719 5.858935 3.801074 1.560097 6.273522 0.000000 8.016767 8.017652 9.069795 2.833832 6.554414 5.248178 3.679775 2.508071 3.912457 6.375840 1.463963 7.699990 0.000000 2.791737 2.791526 4.259469 2.795590 3.224708 1.028181 3.332691 4.308236 2.069702 2.124183 4.257063 2.556546 5.553925 0.000000 8.763371 8.764852 9.600109 3.790517 6.935502 5.948407 4.015537 2.686168 4.561727 6.935481 2.131539 8.353523 1.108763 6.386793 0.000000 8.161126 8.467096 9.505321 3.111792 7.090348 5.640040 4.302041 3.232009 4.381122 6.828993 2.141121 8.078035 1.103233 5.836349 1.772943 0.000000 8.466959 8.161966 9.504852 3.111081 7.088910 5.639880 4.302461 3.232586 4.381070 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5.390234 5.394113 6.866060 0.000000 3.788212 3.788470 2.956967 4.796415 0.000000 3.130326 3.133932 4.066701 2.800718 2.361446 0.000000 5.313782 5.318881 5.708635 2.693999 2.916752 2.432045 0.000000 6.532418 6.537463 7.113054 2.676648 4.302583 3.624549 1.405195 0.000000 4.399210 4.403670 5.294222 1.846979 2.966705 1.398489 1.328052 2.273298 0.000000 2.824803 2.824806 2.802792 4.152116 1.243564 1.399963 3.009423 4.391574 2.494879 0.000000 6.702805 6.707366 7.731698 1.852785 5.141843 3.846824 2.302728 1.326654 2.471904 4.930921 0.000000 1.884389 1.884442 1.821761 5.197072 2.466657 2.460383 4.543171 5.896014 3.817726 1.572152 6.288676 0.000000 8.083331 8.087745 9.226433 2.926617 6.619041 5.304554 3.735190 2.503728 3.952179 6.424687 1.496073 7.759193 0.000000 2.786902 2.791559 4.299622 2.835822 3.231037 1.023827 3.307356 4.337571 2.072831 2.076338 4.281872 2.505648 5.642762 0.000000 8.766624 8.771180 9.671976 3.847857 6.905711 5.926337 3.994040 2.605591 4.531042 6.902137 2.121380 8.334614 1.101673 6.403001 0.000000 8.218532 8.547071 9.667347 3.189641 7.161916 5.704948 4.356507 3.228513 4.422869 6.883828 2.161249 8.143805 1.104657 5.937185 1.792600 0.000000 8.542735 8.222698 9.667193 3.189339 7.160728 5.704607 4.356732 3.228877 4.422728 6.882771 2.161277 8.143431 1.104652 5.937335 1.792606 1.785353 0.000000 1.0701581 0.2226394 0.2092934 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= 164 164 164 164 164 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 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= 5253 NPrTT= 25034 LenC2= 4337 LenP2D= 13384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.90D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 164 164 164 164 164 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -2209.39770211134 -2208.34225106438 1.055451046955 -2209.14775744084 -0.805506376453 -2209.68557128381 -0.537813842970 -2209.67146260313 0.014108680673 -2209.68945769725 -0.017995094116 -2209.70121361181 -0.011755914562 -2209.70156840795 -0.000354796139 -2209.70165022074 -0.000081812792 -2209.70166046742 -0.000010246677 -2209.70165155683 0.000008910592 -2209.70165147536 0.000000081468 -2209.70165121431 0.000000261046 -2209.70165184626 -0.000000631943 -2209.70165188082 -0.000000034564 -2209.70165188339 -0.000000002569 -2209.70165188361 -0.000000000224 -2209.70165188365 -0.000000000031 -2209.70165188365 0.000000000000 -2209.70165188 19 2.204034993718e+03 -7.669877066075e+03 2.037653411248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247724. IVT= 107324 IEndB= 107324 NGot= 939524096 MDV= 833776393 LenX= 833776393 LenY= 833747052 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.36566504e-01 2.12883876e+00 -7.76913358e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 16 8 7 7 7 6 6 6 6 6 1 1 1 1 0.001208565 0.032493681 0.048797862 0.001234249 0.032276843 -0.048960082 0.036700178 -0.039889950 0.000091782 0.002149061 0.038358129 -0.000201828 -0.011676006 -0.072808069 0.000138199 -0.000297230 -0.008205130 0.000057477 0.038673000 -0.010140005 0.000050239 -0.029541323 -0.016678266 0.000088273 -0.005682723 -0.004371124 0.000010294 -0.001614006 0.071020615 -0.000146991 0.009670138 -0.000593845 -0.000003210 -0.024060493 -0.016929620 0.000052906 -0.025202482 -0.003857796 0.000026195 0.001519851 -0.005457021 0.000018198 0.005311323 0.000719937 -0.000000402 0.000802259 0.002035079 0.000725346 0.000805640 0.002026541 -0.000744258 0.072808069 0.022719930 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2209.72812814940 -2209.72817977949 -0.000051630085 -2209.72817672758 0.000003051906 -2209.72818078291 -0.000004055334 -2209.72819519730 -0.000014414381 -2209.72819443805 0.000000759248 -2209.72819536625 -0.000000928205 -2209.72819538297 -0.000000016714 -2209.72819549629 -0.000000113322 -2209.72819549731 -0.000000001025 -2209.72819549752 -0.000000000207 -2209.72819549757 -0.000000000049 -2209.72819549756 0.000000000009 -2209.72819550 13 2.202985323680e+03 -7.606454744912e+03 2.006686440046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247724. IVT= 107324 IEndB= 107324 NGot= 939524096 MDV= 833776393 LenX= 833776393 LenY= 833747052 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= 14535 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.747015 -100.746968 -100.745794 -88.151977 -18.797434 -14.100984 -14.057970 -14.055670 -10.104097 -10.068991 -10.035363 -9.999724 -9.931250 -9.225559 -9.225506 -9.224411 -7.753180 -7.052058 -7.052008 -7.051528 -7.037441 -7.037390 -7.037141 -7.037093 -7.035957 -7.035408 -5.774446 -5.771271 -5.764623 -1.017036 -0.977991 -0.919909 -0.876737 -0.794347 -0.786686 -0.785623 -0.759846 -0.687459 -0.676137 -0.599691 -0.589622 -0.530920 -0.502802 -0.478549 -0.465367 -0.443962 -0.433535 -0.421545 -0.411060 -0.407197 -0.397029 -0.377913 -0.368704 -0.329253 -0.328821 -0.321305 -0.319384 -0.301128 -0.299464 -0.288961 -0.280662 -0.279865 -0.259234 -0.243344 -0.234522 -0.123989 -0.115910 -0.081900 -0.069075 -0.060032 -0.037940 -0.000669 0.004017 0.042731 0.073664 0.094315 0.117078 0.129822 0.132592 0.155944 0.175206 0.187648 0.224523 0.231019 0.233513 0.238058 0.247244 0.284861 0.290584 0.294358 0.318379 0.328103 0.343245 0.360807 0.376033 0.391172 0.395922 0.401773 0.446400 0.464413 0.483034 0.488803 0.502593 0.515280 0.532666 0.543722 0.545780 0.559426 0.572703 0.580278 0.596992 0.607964 0.609522 0.636497 0.648053 0.666682 0.682404 0.693348 0.707216 0.722334 0.745044 0.755824 0.780037 0.784328 0.828316 0.844072 0.873365 0.892585 0.924791 0.928355 0.971975 0.989549 1.035240 1.046456 1.065414 1.082081 1.209471 1.266710 1.358083 1.452477 1.634044 5.054346 5.069873 5.146449 5.824602 5.829661 5.851712 5.854279 5.862179 5.873884 5.876026 5.876716 5.880681 7.388039 8.563687 8.652062 8.713836 22.343792 22.374858 22.394803 22.471935 22.598883 31.408055 31.429150 31.496653 41.491419 191.646775 217.435468 217.528209 217.601037 137.016948 137.016949 137.016860 121.095895 29.116416 22.044636 22.046975 22.046780 15.960334 15.957599 15.955809 15.955370 15.955786 21.398434 21.398442 21.398438 18.392501 20.478848 20.478852 20.477780 20.497898 20.497904 20.498379 20.498380 20.498390 20.499164 17.455684 17.459521 17.470821 2.464579 1.987611 2.142003 2.320008 2.254068 2.888309 3.162837 2.260916 1.700808 2.135552 2.264915 1.679016 1.850936 1.941149 1.712045 1.740833 2.140899 1.365363 1.574645 1.330767 2.277194 2.042965 1.492211 1.338841 2.308519 2.196450 2.348441 1.906878 2.537060 2.494915 2.631896 2.008555 1.852578 2.358594 1.838298 2.356216 2.379199 3.027824 2.077011 2.177591 2.590623 2.251572 2.463008 2.712711 1.807718 1.666478 2.354883 1.866011 1.073926 1.773589 1.046541 1.785953 1.505617 1.749600 1.447851 1.268243 1.227847 1.978231 2.171614 1.583186 2.155563 2.033543 1.519348 2.395425 2.596288 1.546981 2.690568 2.173709 2.579686 2.760699 2.368512 2.989474 2.366681 3.696517 2.504875 2.876204 2.515109 2.137786 2.698039 2.370895 2.774609 2.897150 2.470946 2.567043 2.344286 2.943099 3.001405 3.097060 2.976814 2.457102 3.208210 2.814115 2.714917 2.881020 2.872981 2.776070 2.681521 2.934499 2.877276 3.034873 3.816681 3.074928 3.147643 2.526305 3.206342 3.324292 2.788509 2.724867 3.928146 3.843888 3.994926 5.088313 13.838682 13.893000 13.870895 16.520757 16.523318 16.542195 16.529043 16.514230 16.540936 16.530853 16.549279 16.562900 29.782323 34.750543 34.772195 34.810889 57.407873 57.404042 57.409116 57.380278 57.385929 80.087379 80.077909 80.044833 105.845766 495.261466 561.667869 561.769257 561.848264 2.202985323680D+03 PT681.800S 2018-03-30T16:52:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl S O N N N C C C C C H H H H 0.192921 0.192951 0.241816 0.218733 -0.077858 -0.350562 -0.003960 -0.032137 -0.124016 0.445390 -0.053843 -1.041828 -0.725284 0.351267 0.268913 0.248756 0.248739 0.00000 -14.10098 -14.05797 -14.05567 -10.10410 -10.06899 -10.03536 -9.99972 -9.93125 -9.22556 -9.22551 -9.22441 -7.75318 -7.05206 -7.05201 -7.05153 -7.03744 -7.03739 -7.03714 -7.03709 -7.03596 -7.03541 -5.77445 -5.77127 -5.76462 -1.01704 -0.97799 -0.91991 -0.87674 -0.79435 -0.78669 -0.78562 -0.75985 -0.68746 -0.67614 -0.59969 -0.58962 -0.53092 -0.50280 -0.47855 -0.46537 -0.44396 -0.43353 -0.42154 -0.41106 -0.40720 -0.39703 -0.37791 -0.36870 -0.32925 -0.32882 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74701 -100.74697 -100.74579 -88.15198 -18.79743 -14.10098 -14.05797 -14.05567 -10.10410 -10.06899 -10.03536 -9.99972 -9.93125 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6PZ 8 N 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 0.74388 1.22395 0.97498 1.01126 1.09479 0.91351 1.80298 1.79520 1.78812 0.22733 0.22801 0.22880 0.92584 0.82601 0.73352 0.95666 0.79542 0.63570 0.74388 1.22395 0.97498 1.01126 1.09478 0.91348 1.80298 1.79533 1.78799 0.22733 0.22800 0.22881 0.92573 0.82772 0.73189 0.95654 0.79785 0.63331 0.74389 1.22394 0.97524 1.01028 1.10329 0.90240 1.79050 1.79265 1.80315 0.22814 0.22791 0.22688 0.76952 0.79720 0.93305 0.68090 0.69239 0.92032 0.74110 1.22726 0.97887 1.00663 1.09258 0.86780 1.79150 1.79637 1.80653 0.21153 0.21045 0.20962 0.61415 0.68104 0.80139 0.35685 0.53617 0.86490 1.13260 0.85903 0.98987 0.85199 1.31883 1.04733 0.98750 0.39985 0.18435 0.34204 1.15911 0.83118 0.82556 0.71197 0.95288 1.00560 1.17403 0.07001 0.14447 0.45627 1.16000 0.83003 0.91072 0.76835 0.87570 1.06233 0.90513 0.03726 0.18168 0.27563 1.16004 0.83002 0.91341 0.77591 0.88546 1.06623 0.88396 0.06247 0.19032 0.27840 1.17452 0.81415 0.78413 0.41155 0.84582 0.84428 0.84372 -0.01232 0.15392 0.24144 1.17450 0.81421 0.78777 0.18111 0.85703 0.86052 0.77003 -0.04184 0.01875 0.14828 1.17468 0.81396 0.79187 0.45420 0.91178 0.79506 0.79070 -0.05403 0.08546 0.26717 1.17491 0.81350 0.70765 1.09693 0.86250 0.77120 0.73730 0.20807 0.22215 0.17915 1.17416 0.81438 0.72539 0.71722 0.84543 0.95992 0.94019 0.11958 0.23154 0.18687 0.48377 0.16407 0.50237 0.22782 0.50398 0.24894 0.50399 0.24894 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl S O N N N C C C C C H H H H 0.094042 0.094187 0.178371 0.205251 -0.113400 -0.331068 -0.006849 -0.046217 -0.101210 0.429639 -0.030843 -0.773348 -0.714675 0.352156 0.269813 0.247080 0.247070 0.00000 -9.29103918e-01 2.02840061e+00 -6.67433131e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3615 5.1557 -0.0170 5.6708 -89.9962 -109.8745 -102.6286 -6.6777 0.0280 0.0293 10.8369 -9.0414 -1.7955 -6.6777 0.0280 0.0293 -245.9685 -57.5639 0.1028 -43.3745 -8.3642 0.0005 -50.3489 -23.3416 0.0010 -0.0627 -4893.8525 -852.5813 -442.1332 -127.0848 1.0799 23.1554 0.7814 0.5549 0.6115 -1045.3425 -968.2435 -205.8971 0.2707 0.3047 14.6975 0 -2209.7281955 7.65E-9 1.579E-4 8.0569923,-6.7220685,-1.3349238,-4.964685,0.0208469,0.0217925 C01 [X(C5H4Cl3N3O1S1)] -0.9291039 2.0284006 -0.0066743 @ -0.000012473 0.000049577 0.000111968 -0.000054520 0.000030269 -0.000087531 -0.000037975 -0.000107428 -0.000002978 -0.000085031 0.000064229 -0.000027976 -0.000041706 -0.000021936 -0.000159503 -0.000198628 -0.000027282 -0.000125561 -0.000302595 -0.000225301 -0.000018457 0.000320886 -0.000325639 -0.000012242 0.000257527 0.000287309 0.000004492 -0.000178525 -0.000312173 0.000404033 -0.000048212 0.000339703 0.000024549 0.000374330 0.000261853 -0.000111480 -0.000012851 -0.000046671 0.000005828 0.000018606 -0.000001926 -0.000006264 0.000006064 0.000000768 0.000001381 -0.000003909 0.000018663 0.000007112 -0.000000988 0.000015985 -0.000007371 256.49699999999996 AuxInfo=1/0/N:13,11,10,9,12,1,2,3,6,8,7,5,4/E:(6,7,8)/CRV:2.3,3.3,4.3,10.2,11.2,12.1/rA:17ClClClSO1NN2N2C3C3C3CCHHHH/rB:;;;;;;s7;s4s6s7;s5s6;s4s8;s1s2s3s10;s11;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000283042 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H4Cl3N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.49699999999996 0 1 AuxInfo=1/0/N:13,11,10,9,12,1,2,3,6,8,7,5,4/E:(6,7,8)/CRV:2.3,3.3,4.3,10.2,11.2,12.1/rA:17ClClClSO1NN2N2C3C3C3CCHHHH/rB:;;;;;;s7;s4s6s7;s5s6;s4s8;s1s2s3s10;s11;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2318.inp" -scrdir="/scratch/" chk=000283042-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 000283042 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 32 16 14 14 14 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 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| 0.000403 0.000159 0.024676 0.007776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.873803e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1187.0548117286 170 376 170 65 65 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 0 256.49699999999996 AuxInfo=1/0/N:13,11,10,9,12,1,2,3,6,8,7,5,4/E:(6,7,8)/CRV:2.3,3.3,4.3,10.2,11.2,12.1/rA:17ClClClSO1NN2N2C3C3C3CCHHHH/rB:;;;;;;s7;s4s6s7;s5s6;s4s8;s1s2s3s10;s11;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.045258 0.000000 3.029352 3.029338 0.000000 5.390234 5.394112 6.866060 0.000000 3.788212 3.788469 2.956967 4.796415 0.000000 3.130326 3.133931 4.066701 2.800718 2.361445 0.000000 5.313782 5.318881 5.708636 2.693998 2.916752 2.432045 0.000000 6.532418 6.537463 7.113054 2.676648 4.302582 3.624549 1.405194 0.000000 4.399210 4.403670 5.294223 1.846978 2.966705 1.398489 1.328052 2.273298 0.000000 2.824804 2.824805 2.802792 4.152115 1.243564 1.399963 3.009423 4.391574 2.494879 0.000000 6.702806 6.707367 7.731699 1.852785 5.141843 3.846825 2.302728 1.326655 2.471905 4.930921 0.000000 1.884390 1.884442 1.821761 5.197071 2.466656 2.460382 4.543170 5.896014 3.817726 1.572152 6.288676 0.000000 8.083331 8.087745 9.226434 2.926617 6.619041 5.304554 3.735190 2.503729 3.952179 6.424687 1.496073 7.759192 0.000000 2.786902 2.791559 4.299622 2.835822 3.231036 1.023828 3.307356 4.337572 2.072831 2.076338 4.281872 2.505647 5.642762 0.000000 8.766624 8.771180 9.671976 3.847857 6.905711 5.926337 3.994039 2.605591 4.531042 6.902137 2.121379 8.334613 1.101674 6.403001 0.000000 8.218532 8.547071 9.667347 3.189641 7.161916 5.704948 4.356506 3.228514 4.422869 6.883828 2.161249 8.143805 1.104657 5.937185 1.792600 0.000000 8.542735 8.222698 9.667193 3.189339 7.160727 5.704607 4.356731 3.228877 4.422727 6.882771 2.161277 8.143430 1.104652 5.937334 1.792606 1.785352 0.000000 C5H4Cl3N3OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.49699999999996 AuxInfo=1/0/N:13,11,10,9,12,1,2,3,6,8,7,5,4/E:(6,7,8)/CRV:2.3,3.3,4.3,10.2,11.2,12.1/rA:17ClClClSO1NN2N2C3C3C3CCHHHH/rB:;;;;;;s7;s4s6s7;s5s6;s4s8;s1s2s3s10;s11;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;; 1.0701583 0.2226394 0.2092934 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= 5253 NPrTT= 25034 LenC2= 4337 LenP2D= 13384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.90D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 164 164 164 164 164 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -2209.40997349843 -2207.29051846017 2.119455038253 -2208.55072920932 -1.260210749145 -2209.67078786097 -1.120058651650 -2209.64722266635 0.023565194620 -2209.64958118198 -0.002358515632 -2209.72586620270 -0.076285020719 -2209.72769480852 -0.001828605824 -2209.72811982638 -0.000425017858 -2209.72815673410 -0.000036907723 -2209.72816074651 -0.000004012400 -2209.72818275350 -0.000022006993 -2209.72818272202 0.000000031475 -2209.72818268262 0.000000039402 -2209.72818292518 -0.000000242556 -2209.72818299994 -0.000000074763 -2209.72818300147 -0.000000001528 -2209.72818300152 -0.000000000051 -2209.72818300157 -0.000000000055 -2209.72818300157 0.000000000007 -2209.72818300 20 2.202985394504e+03 -7.606455017190e+03 2.006686627956e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108247996. IVT= 107596 IEndB= 107596 NGot= 939524096 MDV= 833776121 LenX= 833776121 LenY= 833746780 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= 14535 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108145892. 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= 14535 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= 1.26D-14 1.85D-09 XBig12= 3.45D+02 1.26D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.26D-14 1.85D-09 XBig12= 2.39D+02 2.93D+00. 51 vectors produced by pass 2 Test12= 1.26D-14 1.85D-09 XBig12= 1.55D+00 1.61D-01. 51 vectors produced by pass 3 Test12= 1.26D-14 1.85D-09 XBig12= 2.75D-03 5.78D-03. 49 vectors produced by pass 4 Test12= 1.26D-14 1.85D-09 XBig12= 2.40D-06 1.76D-04. 19 vectors produced by pass 5 Test12= 1.26D-14 1.85D-09 XBig12= 6.19D-10 3.30D-06. 3 vectors produced by pass 6 Test12= 1.26D-14 1.85D-09 XBig12= 1.29D-13 6.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 275 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.737 -11.533 123.863 0.038 0.012 81.082 293.926 -33.692 338.575 0.115 0.036 148.368 (Enter /mnt/data/applications/G09/g09/l716.exe) PT587.400S 2018-03-30T16:54:36.000+02:00 -100.74701 -100.74696 -100.74579 -88.15198 -18.79744 -14.10098 -14.05797 -14.05566 -10.10410 -10.06899 -10.03536 -9.99972 -9.93125 -9.22556 -9.22550 -9.22441 -7.75318 -7.05206 -7.05201 -7.05153 -7.03744 -7.03739 -7.03714 -7.03709 -7.03595 -7.03541 -5.77445 -5.77127 -5.76462 -1.01704 -0.97799 -0.91991 -0.87674 -0.79435 -0.78668 -0.78562 -0.75985 -0.68746 -0.67614 -0.59969 -0.58962 -0.53092 -0.50280 -0.47855 -0.46537 -0.44396 -0.43353 -0.42154 -0.41106 -0.40720 -0.39703 -0.37791 -0.36870 -0.32925 -0.32882 -0.32130 -0.31938 -0.30113 -0.29946 -0.28896 -0.28066 -0.27986 -0.25923 -0.24334 -0.23452 -0.12399 -0.11591 -0.08190 -0.06907 -0.06003 -0.03794 -0.00067 0.00402 0.04273 0.07366 0.09432 0.11708 0.12982 0.13259 0.15594 0.17519 0.18765 0.22452 0.23102 0.23352 0.23806 0.24725 0.28486 0.29059 0.29436 0.31838 0.32810 0.34325 0.36080 0.37603 0.39117 0.39592 0.40178 0.44640 0.46442 0.48303 0.48880 0.50259 0.51528 0.53266 0.54373 0.54578 0.55943 0.57270 0.58028 0.59699 0.60796 0.60952 0.63650 0.64805 0.66667 0.68240 0.69333 0.70722 0.72232 0.74504 0.75582 0.78004 0.78433 0.82831 0.84406 0.87337 0.89259 0.92479 0.92836 0.97197 0.98955 1.03524 1.04647 1.06541 1.08209 1.20946 1.26671 1.35809 1.45250 1.63403 5.05435 5.06988 5.14645 5.82457 5.82965 5.85171 5.85427 5.86217 5.87387 5.87601 5.87671 5.88068 7.38804 8.56369 8.65207 8.71383 22.34379 22.37486 22.39480 22.47194 22.59889 31.40806 31.42915 31.49666 41.49142 191.64678 217.43547 217.52821 217.60104 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl S O N N N C C C C C H H H H 0.094055 0.094200 0.178395 0.205237 -0.113383 -0.331063 -0.006850 -0.046220 -0.101178 0.429608 -0.030845 -0.773396 -0.714676 0.352154 0.269813 0.247079 0.247069 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 Cl S O N N N C C C C C 0.094055 0.094200 0.178395 0.205237 -0.113383 0.021091 -0.006850 -0.046220 -0.101178 0.429608 -0.030845 -0.773396 0.049285 0.00000 9.92822967e-01 -1.99793055e+00 5.38059051e-04 1.87737241e+02 -1.15329073e+01 1.23862526e+02 3.77805512e-02 1.21130572e-02 8.10816876e+01 -30.5169 -12.2318 -4.1593 -3.5538 0.0026 0.0037 0.0038 3.9675 38.5568 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 -30.5041 3.5810 38.4733 75.8016 113.5401 137.3408 161.2611 183.3393 195.9198 242.2283 262.8021 284.1479 318.9113 351.0936 354.7635 384.8630 506.0131 534.1851 537.4516 548.4658 573.0565 591.0182 637.5584 736.3583 751.2000 753.1505 839.2132 891.0235 951.1164 1036.7729 1038.5651 1077.3916 1144.2511 1183.3668 1396.4501 1443.4797 1454.5284 1487.6704 1498.9756 1508.1359 1667.1077 2995.8569 3079.1602 3117.4761 3520.9048 9.3557 10.6437 7.4117 10.1218 1.1822 3.9578 11.4044 18.0654 6.4631 9.8523 20.3049 9.8128 7.8479 4.6777 10.2727 17.4258 5.7267 10.1262 4.6605 2.5768 11.9644 11.2900 2.6567 9.7450 10.3146 11.7359 9.8622 8.1308 3.1483 1.4093 5.7915 3.6969 4.2248 3.5333 1.2166 1.4959 1.0437 3.7517 2.2137 2.4571 8.9777 1.0367 1.0984 1.0990 1.0774 0.0051 0.0001 0.0065 0.0343 0.0090 0.0440 0.1747 0.3578 0.1462 0.3406 0.8262 0.4668 0.4703 0.3397 0.7617 1.5207 0.8639 1.7025 0.7932 0.4567 2.3149 2.3235 0.6363 3.1132 3.4294 3.9222 4.0923 3.8033 1.6780 0.8925 3.6805 2.5283 3.2591 2.9152 1.3978 1.8365 1.3010 4.8921 2.9306 3.2927 14.7008 5.4819 6.1357 6.2927 7.8692 6.2554 0.2024 0.0073 0.7581 1.2488 6.2598 3.0931 0.1196 1.6110 3.1297 0.5409 2.1956 2.3848 0.1053 1.0366 8.9325 36.2721 31.3189 6.7275 0.1066 18.3753 60.9218 183.2843 2.4300 61.8547 84.4492 67.4707 20.6471 4.8213 3.2716 21.6547 1.4204 102.6357 53.6636 12.3917 40.3220 22.2212 237.2212 478.6772 44.0062 167.7830 10.2202 9.2864 2.8426 53.8993 17 17 17 16 8 7 7 7 6 6 6 6 6 1 1 1 1 -0.05 0.13 0.08 0.05 -0.13 0.08 0.00 0.00 -0.16 0.00 0.00 -0.18 0.00 0.00 0.47 0.00 0.00 -0.27 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 -0.14 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 -0.69 0.00 0.00 0.22 -0.05 -0.10 0.03 0.05 0.10 0.03 0.00 -0.08 -0.06 0.00 0.08 -0.06 0.00 0.00 0.06 0.00 0.00 0.28 0.00 0.00 0.33 0.00 0.00 -0.14 0.00 0.00 -0.43 0.00 0.00 -0.34 0.00 0.00 -0.14 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.32 0.00 0.00 -0.14 -0.03 0.25 0.29 0.03 -0.26 0.29 0.18 0.02 0.01 -0.18 -0.02 0.01 0.00 0.00 0.13 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 0.00 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