Gaussian 09 GINC-KIMIK2070 CBGUSER 000180568 EM64L-G09RevD.01 20-Sep-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 262.5229999999999 0 1 AuxInfo=1/0/N:14,13,9,7,10,12,11,8,1,3,2,6,5,4/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:15ClClClSN1N1C3C3C3C3C3C3C2C2H/rB:;;;;;;s4s7;;s1s7s9;s2s8;s3s9s11;s5s7;s6s9;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6916.inp" -scrdir="/scratch/" chk=000180568.chk nprocshared=4 mem=3GB #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 000180568 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 32 14 14 12 12 12 12 12 12 12 12 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 7 7 7 8 9 9 9 11 10 11 12 8 15 13 14 8 10 13 11 10 12 14 12 1.7017 1.7092 1.701 1.746 1.353 1.1557 1.1556 1.4143 1.4033 1.431 1.3988 1.4085 1.4056 1.429 1.406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 10 4 4 7 10 10 12 1 1 7 2 2 8 3 3 9 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 10 13 13 7 11 11 12 14 14 7 9 9 8 12 12 9 11 11 100.6923 120.0339 119.8848 120.0813 113.434 127.0648 119.5012 118.7168 120.634 120.6492 119.8214 119.4777 120.701 122.659 117.2413 120.0997 119.5101 119.5425 120.9474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 A22 A23 5 6 5 6 13 14 13 14 7 9 7 9 4 3 4 3 -1 -1 -2 -2 180.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9708 179.9977 180.0001 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 15 15 10 10 13 13 8 8 13 13 4 4 7 7 12 12 14 14 10 10 14 14 2 2 8 8 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 7 11 4 11 4 11 1 9 1 9 2 12 2 12 1 7 1 7 3 11 3 11 3 9 3 9 179.9722 -0.0226 -179.9943 0.0009 0.0043 179.9995 -179.9951 0.0021 0.0062 -179.9965 -0.006 179.9923 179.9996 -0.0022 179.9935 -0.0037 -0.0113 179.9915 -179.9981 0.0024 0.0066 -179.9928 -0.0006 179.9989 -179.9989 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 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 15 15 15 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= 25493 LenC2= 4495 LenP2D= 14385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.73D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01085 0.01679 0.01705 0.01836 0.01954 0.01981 0.01994 0.02006 0.02012 0.02017 0.02047 0.02065 0.07032 0.07790 0.14125 0.16265 0.21186 0.24997 0.25000 0.25006 0.25091 0.25260 0.25645 0.25869 0.26685 0.28878 0.34737 0.35109 0.36896 0.40655 0.40963 0.40995 0.42509 0.44586 0.44866 0.48700 0.55078 1.21387 1.30644 RFO step: Lambda=-1.32693006D-06. 1 2 3 0.00086036 0.00000134 0.00000000 0.00000132 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.39391 3.42204 3.38986 3.41949 2.62068 2.25831 2.25782 2.71198 2.67532 2.71203 2.68250 2.68031 2.69385 2.70849 2.66096 1.66198 2.09055 2.08911 2.10353 2.03740 2.17889 2.06689 2.05729 2.11588 2.11002 2.07986 2.07758 2.12575 2.09183 2.07710 2.11426 2.06379 2.10776 2.11163 3.12361 3.14079 3.14157 3.14171 3.13503 -0.00679 -3.14153 0.00028 -0.00034 3.14147 -3.14120 0.00051 0.00080 -3.14068 -0.00028 3.14107 3.14108 -0.00076 3.14091 -0.00080 -0.00073 3.14075 -3.14120 0.00032 0.00044 -3.14123 0.00014 -3.14138 -3.14121 0.00046 -0.00007 -0.00005 -0.00006 0.00020 0.00011 0.00055 0.00050 -0.00023 -0.00007 -0.00001 -0.00002 -0.00014 -0.00033 0.00010 -0.00005 0.00006 0.00006 -0.00006 0.00000 -0.00002 0.00008 -0.00005 0.00009 -0.00002 -0.00007 0.00011 -0.00004 -0.00007 0.00004 -0.00004 0.00000 0.00008 -0.00006 -0.00002 0.00004 0.00026 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00103 -0.00057 -0.00001 0.00133 0.00033 0.00029 0.00024 -0.00066 -0.00003 0.00010 -0.00023 -0.00008 -0.00082 0.00036 0.00005 -0.00002 0.00028 -0.00006 -0.00022 -0.00019 -0.00008 0.00028 0.00053 -0.00031 -0.00022 0.00053 0.00018 -0.00071 0.00033 0.00009 -0.00043 0.00026 -0.00030 0.00004 0.00097 0.00311 -0.00013 -0.00012 0.00042 0.00046 0.00005 0.00001 0.00010 0.00006 -0.00001 -0.00002 -0.00006 -0.00007 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00004 -0.00002 -0.00004 -0.00001 -0.00003 0.00040 0.00021 -0.00005 -0.00020 0.00013 0.00018 0.00018 0.00006 -0.00003 -0.00004 0.00011 -0.00009 -0.00004 0.00000 -0.00003 0.00017 0.00005 -0.00011 0.00006 0.00006 0.00015 -0.00021 0.00000 0.00008 -0.00008 0.00003 -0.00010 0.00006 -0.00011 -0.00006 0.00017 0.00002 0.00006 -0.00008 -0.00032 0.00015 0.00006 0.00009 0.00007 0.00000 -0.00008 -0.00001 -0.00003 0.00004 0.00001 0.00004 -0.00004 -0.00001 0.00010 0.00004 0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00004 0.00004 -0.00063 -0.00036 -0.00005 0.00113 0.00046 0.00047 0.00042 -0.00060 -0.00006 0.00006 -0.00012 -0.00017 -0.00086 0.00036 0.00002 0.00015 0.00033 -0.00017 -0.00016 -0.00014 0.00006 0.00007 0.00053 -0.00023 -0.00030 0.00056 0.00008 -0.00064 0.00023 0.00003 -0.00026 0.00028 -0.00024 -0.00004 0.00064 0.00326 -0.00007 -0.00003 0.00049 0.00045 -0.00003 0.00000 0.00007 0.00010 0.00000 0.00002 -0.00010 -0.00008 0.00008 0.00002 0.00005 -0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00005 0.00003 0.00002 3.39328 3.42169 3.38981 3.42062 2.62113 2.25878 2.25825 2.71138 2.67526 2.71209 2.68238 2.68014 2.69300 2.70885 2.66098 1.66213 2.09088 2.08894 2.10337 2.03726 2.17896 2.06697 2.05782 2.11565 2.10972 2.08042 2.07766 2.12510 2.09206 2.07713 2.11400 2.06407 2.10752 2.11160 3.12425 3.14405 3.14150 3.14168 3.13552 -0.00634 -3.14156 0.00028 -0.00028 3.14157 -3.14120 0.00053 0.00070 -3.14075 -0.00019 3.14109 3.14113 -0.00078 3.14090 -0.00083 -0.00074 3.14071 -3.14121 0.00033 0.00044 -3.14121 0.00010 -3.14143 -3.14118 0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000549 0.000121 0.005015 0.000861 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.221566e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 5 6 7 7 7 8 9 9 9 11 10 11 12 8 15 13 14 8 10 13 11 10 12 14 12 1.796 1.8109 1.7938 1.8095 1.3868 1.195 1.1948 1.4351 1.4157 1.4351 1.4195 1.4184 1.4255 1.4333 1.4081 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 8 8 8 10 4 4 7 10 10 12 1 1 7 2 2 8 3 3 9 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 10 13 13 7 11 11 12 14 14 7 9 9 8 12 12 9 11 11 95.2246 119.7797 119.6972 120.5231 116.7343 124.8415 118.4242 117.874 121.231 120.895 119.1673 119.0364 121.7963 119.853 119.0089 121.1381 118.2467 120.7656 120.9877 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A20 A21 A22 5 6 5 13 14 13 7 9 7 4 3 4 -1 -1 -2 178.9696 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0 179.9541 179.9986 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 15 15 10 10 13 13 8 8 13 13 4 4 7 7 12 12 14 14 10 10 14 14 2 2 8 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 8 8 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 7 11 4 11 4 11 1 9 1 9 2 12 2 12 1 7 1 7 3 11 3 11 3 9 3 179.6242 -0.389 -179.9963 0.0161 -0.0196 179.9928 -179.9777 0.0291 0.0458 -179.9475 -0.0158 179.97 179.9707 -0.0435 179.9607 -0.046 -0.0418 179.9515 -179.9775 0.0183 0.0249 -179.9792 0.0081 -179.9876 -179.9778 -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 0 262.5229999999999 AuxInfo=1/0/N:14,13,9,7,10,12,11,8,1,3,2,6,5,4/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:15ClClClSN1N1C3C3C3C3C3C3C2C2H/rB:;;;;;;s4s7;;s1s7s9;s2s8;s3s9s11;s5s7;s6s9;s4;/rC:;;;;;;;;;;;;;;; 0.000000 6.214653 0.000000 5.371974 3.027302 0.000000 5.316336 3.373785 5.505956 0.000000 3.625446 6.216160 7.088129 3.459044 0.000000 3.639883 6.128082 3.637354 7.151705 6.921724 0.000000 2.690718 4.029207 4.501386 2.648162 2.586743 4.859737 0.000000 4.005051 2.731005 3.989508 1.745962 3.513180 5.414946 1.414319 0.000000 2.690456 3.987601 2.687813 4.568493 4.856175 2.584666 2.443603 2.830290 0.000000 1.701707 4.513140 3.987711 3.979469 3.506287 3.517926 1.403257 2.440516 1.408493 0.000000 4.507198 1.709204 2.688585 2.819397 4.846027 4.861657 2.430099 1.398799 2.446398 2.805495 0.000000 3.987471 2.664223 1.700989 4.095317 5.387147 3.515490 2.800407 2.430219 1.405567 2.421140 1.405966 0.000000 2.976310 5.193234 5.932387 2.844710 1.155743 5.950664 1.431001 2.462703 3.750044 2.455584 3.738083 4.231407 0.000000 2.984689 5.120820 2.982504 5.996568 5.948062 1.155621 3.751699 4.259328 1.429044 2.465212 3.754099 2.462862 4.920644 0.000000 6.350419 2.642785 5.338980 1.353044 4.811445 7.632206 3.667848 2.399106 5.088171 4.837899 2.848084 4.253029 4.141882 6.490839 0.000000 0.4846760 0.4668101 0.2377877 -14.03946 -10.02872 -10.02710 -10.02181 -10.01480 -10.00032 -10.00028 -9.97427 -9.97242 -9.24569 -9.24135 -9.23768 -7.75095 -7.07127 -7.06710 -7.06343 -7.05723 -7.05688 -7.05336 -7.05188 -7.04962 -7.04833 -5.77403 -5.76794 -5.76000 -0.92288 -0.89246 -0.88376 -0.87363 -0.85990 -0.82942 -0.78353 -0.74325 -0.71593 -0.63277 -0.62895 -0.56723 -0.54311 -0.49855 -0.49423 -0.46283 -0.45340 -0.44262 -0.41978 -0.39823 -0.38830 -0.36611 -0.34999 -0.34425 -0.34410 -0.33905 -0.33321 -0.32864 -0.32674 -0.32357 -0.31676 -0.30289 -0.29368 -0.26090 -0.24586 -0.12580 -0.11095 -0.06798 -0.05243 -0.03104 -0.02867 -0.01671 -0.00257 0.00842 0.03410 0.04272 0.09072 0.10624 0.11514 0.15755 0.17581 0.20983 0.21058 0.22866 0.23248 0.23954 0.25645 0.27091 0.27829 0.29113 0.30184 0.32907 0.33811 0.33963 0.34308 0.34536 0.34871 0.36233 0.37389 0.38620 0.38630 0.41441 0.42567 0.42755 0.45292 0.47408 0.48835 0.50960 0.51133 0.51947 0.53899 0.58020 0.58977 0.60532 0.60972 0.61893 0.62108 0.62642 0.64790 0.65527 0.68407 0.69115 0.71419 0.73126 0.74661 0.76088 0.79682 0.82215 0.86788 0.88208 0.90039 0.94414 0.95573 0.97259 1.03073 1.03291 1.06097 1.07674 1.08064 1.11783 1.17166 1.24851 1.35185 1.37525 5.04377 5.10803 5.18820 5.80563 5.83043 5.84028 5.84108 5.84905 5.86315 5.87520 5.90228 5.93346 7.41621 8.76352 8.88312 8.94841 22.18690 22.50133 22.50402 22.59638 22.59910 22.65006 22.65610 22.76348 31.47271 31.48677 191.68163 217.67403 217.81079 217.88141 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 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0.08229 0.00589 -0.00475 -0.00008 -0.04568 -0.04043 -0.00138 0.00002 -0.00006 -0.04092 0.03727 0.00311 -0.05176 -0.00006 0.01607 -0.00613 0.00017 -0.01131 -0.00239 -0.05233 0.00163 0.03101 -0.16875 -0.14222 0.12856 -0.00006 0.12013 0.05157 -0.03318 0.00004 0.02154 -0.00004 0.00051 -0.42602 0.11743 -0.07920 0.01601 -0.00001 0.14469 0.00010 -0.13655 0.30022 0.00017 0.00028 -0.28293 0.37029 0.23530 0.07837 0.24137 0.00461 0.37168 0.32530 -0.50979 -0.18752 -0.71272 -0.05983 0.03728 0.17329 0.00789 -0.16659 0.27156 0.02820 -0.09438 0.07556 0.09190 0.00002 -0.01724 0.17090 0.00001 -0.01533 0.00002 0.01928 -0.00003 0.00233 -0.00224 -0.02013 -0.02569 0.01614 0.03175 -0.00185 -0.01578 0.00796 0.00462 -0.00109 0.00520 0.00546 -0.00014 0.00055 -0.00031 -0.00197 -0.00164 0.00219 0.00618 -0.00056 -0.00311 0.00003 0.00002 0.00000 0.00024 -0.00023 -0.00001 0.00038 0.00010 -0.00045 -0.00043 0.00000 0.00036 0.00047 0.00035 0.00104 0.00048 0.00014 0.00374 0.00020 -0.00006 0.00011 0.00000 -0.00162 0.00000 0.00019 0.00000 -0.00034 0.00371 0.00308 0.00000 -0.00008 0.00039 -0.00682 -0.00401 -0.00648 -0.00181 0.01712 0.02496 0.02157 0.03281 0.03038 -0.00565 -0.04238 0.01876 -0.10822 -0.03516 0.00000 -0.11673 -0.08463 -0.00001 -0.00003 0.15111 0.00000 -0.05073 -0.00005 0.02247 0.08371 0.00010 0.01436 0.02329 -0.02849 0.02912 -0.00002 0.00001 0.00005 0.00007 0.00010 -0.03658 -0.55993 0.00084 0.43526 0.34131 1.09147 -0.14129 -0.23868 0.00021 -0.00022 -0.06940 0.33926 0.14320 0.24014 0.02738 0.00032 0.20072 -0.06841 -0.00551 -0.00002 0.00010 0.05788 0.05177 -0.08834 0.08428 -0.00153 0.16554 -0.11089 -0.00051 0.24511 0.25626 -0.15627 0.01517 0.28406 -0.19411 0.12006 -0.03275 -0.00001 -0.07449 0.07149 -0.10070 -0.00010 0.08863 0.00002 0.00024 -0.12322 0.35425 0.48172 -0.22902 0.00020 -0.11328 -0.00029 -0.09255 -0.91791 -0.00065 -0.00040 0.69292 -0.41398 -0.51793 -0.13925 -1.12969 0.24357 0.04919 -0.23311 0.78534 0.40882 1.11977 -0.06485 0.08965 -0.05678 0.05569 0.04643 -0.29919 -0.00121 0.00020 -0.14662 -0.23623 -0.00004 0.02859 -0.47564 -0.00005 0.08016 -0.00006 -0.06158 0.00010 -0.02120 0.00033 0.12300 0.10415 -0.25201 -0.06692 0.00558 0.01762 -0.00514 0.00501 0.03422 -0.01225 -0.02078 0.00376 -0.00331 0.00138 0.01375 0.01464 -0.05186 -0.01452 0.00182 0.00443 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S 0.74384 1.22400 0.97504 1.00854 1.10253 0.91164 1.80432 1.78229 1.80174 0.22603 0.22823 0.22689 0.95644 0.67205 0.91590 0.88397 0.47922 0.90814 0.74383 1.22401 0.97486 1.00903 1.09418 0.92450 1.80380 1.78247 1.80233 0.22654 0.22831 0.22726 0.94474 0.67321 0.91943 0.90864 0.49645 0.93934 0.74384 1.22400 0.97500 1.00872 1.10068 0.91249 1.78874 1.79793 1.80176 0.22768 0.22675 0.22704 0.75449 0.87329 0.91464 0.59821 0.76332 0.91786 0.74103 1.22736 0.97748 1.00737 1.08664 0.88962 1.79419 1.79335 1.81007 0.21145 0.21047 0.20905 0.64984 0.65417 0.85040 0.42819 0.38772 0.92367 1.16040 0.82958 0.95186 0.75948 1.01145 0.89289 0.82185 0.15125 0.16683 0.20186 1.16040 0.82959 0.95185 0.75260 1.03704 0.86757 0.82364 0.14931 0.17427 0.20199 1.17418 0.81397 0.74987 0.32212 0.88940 0.90101 0.87635 -0.21216 -0.44303 0.17564 1.17431 0.81382 0.73878 0.70118 0.89278 0.92094 0.80945 -0.03565 0.22065 0.25766 1.17419 0.81396 0.75005 0.30688 0.88837 0.90413 0.87429 -0.18449 -0.51271 0.18311 1.17432 0.81370 0.74208 0.76783 0.95218 0.82527 0.82821 0.42416 -0.01631 0.25266 1.17421 0.81394 0.73205 0.63809 0.93536 0.80973 0.89386 -0.13443 -0.04440 0.23611 1.17431 0.81378 0.74356 0.69415 0.85703 0.91354 0.83858 0.07316 0.12463 0.24303 1.17447 0.81357 0.77712 0.27837 0.91585 0.85968 0.81539 0.18698 0.24628 0.20896 1.17447 0.81363 0.77518 0.26806 0.92856 0.84549 0.81575 0.17635 0.25523 0.20731 0.50144 0.35046 -1.0218 4.5930 -0.4703 4.7288 -127.9909 -104.5859 -106.1233 -5.6610 0.0999 -0.5665 -15.0909 8.3141 6.7768 -5.6610 0.0999 -0.5665 17.8925 -27.6083 26.5335 -1.1987 58.9412 1.9136 11.6521 -21.1902 4.8134 3.5270 -3076.0254 -2379.2588 -142.6798 -35.9177 -36.4873 -68.5188 104.0545 -33.9102 120.3859 -918.1317 -476.3872 -439.5336 38.7687 -3.6597 3.6060 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.5229999999999 AuxInfo=1/0/N:14,13,9,7,10,12,11,8,1,3,2,6,5,4/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:15ClClClSN1N1C3C3C3C3C3C3C2C2H/rB:;;;;;;s4s7;;s1s7s9;s2s8;s3s9s11;s5s7;s6s9;s4;/rC:;;;;;;;;;;;;;;; 0.000000 6.420673 0.000000 5.535604 3.204169 0.000000 5.525328 3.355806 5.650547 0.000000 3.709318 6.322593 7.255165 3.598085 0.000000 3.715606 6.304458 3.685511 7.310797 7.040196 0.000000 2.776351 4.128965 4.625080 2.769540 2.630085 4.934296 0.000000 4.115879 2.802393 4.118223 1.809518 3.558523 5.504154 1.435119 0.000000 2.776699 4.122385 2.769552 4.683124 4.933955 2.628062 2.476292 2.876106 0.000000 1.795978 4.624702 4.081820 4.099888 3.571565 3.575772 1.415717 2.466171 1.418358 0.000000 4.609983 1.810867 2.790131 2.867816 4.907513 4.922880 2.452343 1.419520 2.466146 2.814013 0.000000 4.092939 2.781221 1.793836 4.166510 5.461405 3.575437 2.831345 2.462737 1.425525 2.436075 1.408122 0.000000 3.038092 5.282893 6.060196 2.983097 1.195045 6.025782 1.435146 2.481921 3.784913 2.475420 3.766667 4.266489 0.000000 3.052723 5.262407 3.030743 6.116135 6.031778 1.194789 3.788454 4.309371 1.433273 2.484770 3.777669 2.486883 4.959865 0.000000 6.467690 2.431342 5.298453 1.386802 4.967656 7.629038 3.708604 2.377938 5.056602 4.843270 2.755274 4.163300 4.252606 6.454087 0.000000 0.4580327 0.4475842 0.2263741 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= 163 163 163 163 163 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 25493 LenC2= 4467 LenP2D= 14211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.23D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 163 163 163 163 163 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -2192.04078671617 -2191.99940910801 0.041377608161 -2192.09741199641 -0.098002888405 -2191.94044100535 0.156970991062 -2192.21287743797 -0.272436432613 -2192.22078032477 -0.007902886805 -2192.22156497633 -0.000784651560 -2192.22163468028 -0.000069703952 -2192.22165226204 -0.000017581753 -2192.22165294168 -0.000000679649 -2192.22167697387 -0.000024032186 -2192.22167730877 -0.000000334897 -2192.22167713756 0.000000171204 -2192.22167733451 -0.000000196951 -2192.22167734801 -0.000000013493 -2192.22167734842 -0.000000000414 -2192.22167734848 -0.000000000062 -2192.22167734851 -0.000000000025 -2192.22167734849 0.000000000021 -2192.22167734852 -0.000000000034 -2192.22167735 20 2.186438175759e+03 -7.647764679782e+03 2.038750060511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699021. IVT= 111496 IEndB= 111496 NGot= 402653184 MDV= 286633764 LenX= 286633764 LenY= 286603047 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.02013941e-01 1.80703988e+00 -1.85039687e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 17 16 7 7 6 6 6 6 6 6 6 6 1 0.002526010 -0.047632496 0.004681620 -0.010750695 0.048915512 -0.005013441 0.043423854 0.022751330 -0.001214438 -0.034432000 0.002217663 -0.001029777 -0.074356606 -0.048666301 0.003005601 0.079154621 -0.039706101 0.005716145 0.000779861 -0.008692182 0.000865943 0.005899608 -0.002335575 0.000370341 0.004321833 -0.005631489 0.000664114 -0.001224865 0.031197243 -0.003068771 0.009189585 -0.032476422 0.003380359 -0.028405096 -0.015753510 0.000859147 0.070985920 0.044585874 -0.002672382 -0.074202462 0.037481773 -0.005383804 0.007090429 0.013744681 -0.001160659 0.079154621 0.030470769 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2192.24579140552 -2192.24584266210 -0.000051256588 -2192.24584265219 0.000000009917 -2192.24584368431 -0.000001032121 -2192.24584403148 -0.000000347173 -2192.24584406797 -0.000000036488 -2192.24584407108 -0.000000003112 -2192.24584407136 -0.000000000274 -2192.24584407136 0.000000000001 -2192.24584407145 -0.000000000095 -2192.24584407140 0.000000000050 -2192.24584407 11 2.185237398222e+03 -7.585583446643e+03 2.008380958196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699021. IVT= 111496 IEndB= 111496 NGot= 402653184 MDV= 286633764 LenX= 286633764 LenY= 286603047 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.00159 -0.01848 -0.00390 -0.00625 0.00211 0.01291 0.01223 -0.05499 -0.02146 0.00403 0.01340 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S 0.74387 1.22396 0.97540 1.00884 1.10427 0.91705 1.80406 1.78063 1.80204 0.22637 0.22886 0.22718 0.94938 0.64416 0.91604 0.90493 0.51670 0.92873 0.74386 1.22397 0.97528 1.00923 1.09662 0.92984 1.80322 1.78101 1.80267 0.22687 0.22893 0.22750 0.93367 0.64765 0.92049 0.92260 0.53961 0.95734 0.74386 1.22396 0.97536 1.00900 1.10325 0.91656 1.78708 1.79750 1.80218 0.22824 0.22714 0.22728 0.72771 0.86328 0.91665 0.62373 0.79528 0.93713 0.74107 1.22731 0.97817 1.00713 1.09101 0.89885 1.79304 1.79241 1.81014 0.21171 0.21074 0.20921 0.63310 0.63834 0.84827 0.45176 0.38282 0.93264 1.16050 0.82953 0.95985 0.78081 0.99000 0.87798 0.81478 0.16214 0.18079 0.21474 1.16050 0.82954 0.95985 0.77668 1.01446 0.85460 0.81507 0.15839 0.18812 0.21409 1.17423 0.81401 0.75061 0.34426 0.88735 0.89295 0.86646 -0.24241 -0.40099 0.18645 1.17441 0.81385 0.73558 0.73555 0.87267 0.90159 0.79413 -0.00183 0.21465 0.25786 1.17423 0.81401 0.75082 0.32937 0.88797 0.89453 0.86642 -0.17000 -0.47828 0.19410 1.17445 0.81372 0.73712 0.81608 0.93708 0.78572 0.81648 0.35848 -0.01080 0.24610 1.17436 0.81396 0.73039 0.67939 0.92319 0.76759 0.87771 -0.20037 -0.03266 0.23764 1.17444 0.81382 0.73838 0.74352 0.83107 0.88689 0.82772 0.04025 0.09719 0.23763 1.17453 0.81365 0.78030 0.31039 0.90240 0.84506 0.80175 0.17547 0.24341 0.21216 1.17452 0.81370 0.77876 0.29385 0.91590 0.83014 0.80295 0.16100 0.25438 0.21060 0.48441 0.37142 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl S N N C C C C C C C C H 0.097534 0.029626 0.094812 0.142274 0.028873 0.028695 0.727078 -0.498479 0.736837 -0.674430 0.028798 -0.390898 -0.259110 -0.235783 0.144174 0.00000 -4.24007748e-01 1.72450667e+00 -1.76000643e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0777 4.3833 -0.4473 4.5359 -128.3166 -105.7529 -107.1038 -5.7455 0.1002 -0.5038 -14.5922 7.9716 6.6207 -5.7455 0.1002 -0.5038 22.6508 -28.2821 27.2406 0.2683 56.3940 2.3014 12.8688 -21.9735 4.9587 3.4038 -3188.3561 -2518.5422 -146.6055 -16.8346 -40.4012 -62.3308 110.3567 -37.3751 129.3008 -964.2704 -497.5813 -467.3988 42.0677 -4.1527 8.6091 0 -2192.2458441 4.258E-9 1.922E-4 -10.8489481,5.9266549,4.9222931,-4.2716187,0.0745148,-0.3745985 C01 [X(C8H1Cl3N2S1)] -0.4240077 1.7245067 -0.1760006 @ 0.000042279 0.000073847 -0.000007136 0.000026305 -0.000045035 0.000008385 -0.000072944 0.000003102 -0.000005314 -0.000196271 -0.000046398 0.000005694 -0.000451590 -0.000311688 0.000028329 0.000396243 -0.000319306 0.000031124 0.000157162 0.000243811 -0.000009529 0.000148497 -0.000257219 0.000034946 -0.000409097 0.000229884 -0.000038510 0.000005220 -0.000087912 0.000004401 0.000016272 -0.000021284 -0.000002241 0.000147215 -0.000292030 0.000030499 0.000437293 0.000344490 -0.000032146 -0.000255454 0.000378103 -0.000039723 0.000008868 0.000107635 -0.000008780 262.5229999999999 AuxInfo=1/0/N:14,13,9,7,10,12,11,8,1,3,2,6,5,4/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:15ClClClSN1N1C3C3C3C3C3C3C2C2H/rB:;;;;;;s4s7;;s1s7s9;s2s8;s3s9s11;s5s7;s6s9;s4;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000180568 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C8HCl3N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.5229999999999 0 1 AuxInfo=1/0/N:14,13,9,7,10,12,11,8,1,3,2,6,5,4/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:15ClClClSN1N1C3C3C3C3C3C3C2C2H/rB:;;;;;;s4s7;;s1s7s9;s2s8;s3s9s11;s5s7;s6s9;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7377.inp" -scrdir="/scratch/" chk=000180568-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 000180568 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 32 14 14 12 12 12 12 12 12 12 12 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000448 0.000196 0.013968 0.002832 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.969326e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1199.7192547532 174 388 174 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.5229999999999 AuxInfo=1/0/N:14,13,9,7,10,12,11,8,1,3,2,6,5,4/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:15ClClClSN1N1C3C3C3C3C3C3C2C2H/rB:;;;;;;s4s7;;s1s7s9;s2s8;s3s9s11;s5s7;s6s9;s4;/rC:;;;;;;;;;;;;;;; 0.000000 6.420673 0.000000 5.535604 3.204169 0.000000 5.525327 3.355806 5.650546 0.000000 3.709318 6.322593 7.255165 3.598085 0.000000 3.715606 6.304458 3.685510 7.310796 7.040196 0.000000 2.776351 4.128966 4.625081 2.769539 2.630085 4.934296 0.000000 4.115879 2.802393 4.118223 1.809517 3.558523 5.504153 1.435119 0.000000 2.776699 4.122386 2.769552 4.683123 4.933955 2.628061 2.476292 2.876106 0.000000 1.795978 4.624703 4.081820 4.099887 3.571565 3.575772 1.415718 2.466171 1.418358 0.000000 4.609983 1.810867 2.790131 2.867815 4.907513 4.922880 2.452342 1.419520 2.466147 2.814013 0.000000 4.092939 2.781222 1.793836 4.166509 5.461405 3.575436 2.831346 2.462737 1.425525 2.436075 1.408122 0.000000 3.038091 5.282894 6.060196 2.983096 1.195045 6.025781 1.435145 2.481921 3.784912 2.475419 3.766667 4.266489 0.000000 3.052723 5.262408 3.030743 6.116135 6.031778 1.194788 3.788455 4.309371 1.433273 2.484771 3.777669 2.486883 4.959865 0.000000 6.467689 2.431342 5.298453 1.386802 4.967656 7.629037 3.708603 2.377938 5.056602 4.843269 2.755274 4.163300 4.252606 6.454087 0.000000 C8HCl3N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.5229999999999 AuxInfo=1/0/N:14,13,9,7,10,12,11,8,1,3,2,6,5,4/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:15ClClClSN1N1C3C3C3C3C3C3C2C2H/rB:;;;;;;s4s7;;s1s7s9;s2s8;s3s9s11;s5s7;s6s9;s4;/rC:;;;;;;;;;;;;;;; 0.4580328 0.4475842 0.2263741 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= 25493 LenC2= 4467 LenP2D= 14211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.23D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 163 163 163 163 163 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -2192.08601986830 -2192.00480759814 0.081212270163 -2192.09283315553 -0.088025557395 -2192.02121276929 0.071620386240 -2192.23577614098 -0.214563371686 -2192.24418186083 -0.008405719849 -2192.24577757171 -0.001595710884 -2192.24584165492 -0.000064083204 -2192.24589665703 -0.000055002117 -2192.24590051449 -0.000003857457 -2192.24590076711 -0.000000252624 -2192.24587050106 0.000030266052 -2192.24587074244 -0.000000241382 -2192.24587019791 0.000000544534 -2192.24587081790 -0.000000619985 -2192.24587084145 -0.000000023556 -2192.24587084283 -0.000000001375 -2192.24587084289 -0.000000000066 -2192.24587084288 0.000000000011 -2192.24587084292 -0.000000000038 -2192.24587084 20 2.185237110198e+03 -7.585582633385e+03 2.008380397591e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699297. IVT= 111772 IEndB= 111772 NGot= 402653184 MDV= 286633488 LenX= 286633488 LenY= 286602771 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= 15225 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118592499. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.48D-14 2.08D-09 XBig12= 6.17D+02 1.58D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.48D-14 2.08D-09 XBig12= 2.29D+02 2.52D+00. 45 vectors produced by pass 2 Test12= 1.48D-14 2.08D-09 XBig12= 3.18D+00 3.09D-01. 45 vectors produced by pass 3 Test12= 1.48D-14 2.08D-09 XBig12= 9.39D-03 1.78D-02. 45 vectors produced by pass 4 Test12= 1.48D-14 2.08D-09 XBig12= 7.49D-06 4.48D-04. 25 vectors produced by pass 5 Test12= 1.48D-14 2.08D-09 XBig12= 3.44D-09 5.38D-06. 2 vectors produced by pass 6 Test12= 1.48D-14 2.08D-09 XBig12= 1.16D-12 9.67D-08. 2 vectors produced by pass 7 Test12= 1.48D-14 2.08D-09 XBig12= 2.24D-15 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 254 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.854 13.293 210.082 0.028 -0.019 50.281 411.537 41.401 477.382 0.051 -0.088 72.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT608.500S 2017-09-20T15:45:05.000+02:00 -100.76676 -100.76011 -100.75659 -88.15207 -14.05315 -14.04989 -10.04228 -10.03929 -10.03613 -10.02718 -10.01277 -10.01244 -9.98453 -9.98288 -9.24557 -9.23885 -9.23529 -7.75429 -7.07171 -7.06536 -7.06171 -7.05728 -7.05712 -7.05085 -7.04972 -7.04727 -7.04629 -5.77736 -5.77206 -5.76345 -0.90598 -0.87427 -0.86959 -0.85555 -0.83985 -0.81380 -0.77839 -0.74263 -0.72189 -0.63621 -0.63200 -0.56953 -0.53486 -0.50196 -0.48538 -0.45459 -0.44618 -0.43669 -0.41156 -0.38747 -0.38220 -0.37094 -0.34322 -0.34179 -0.33699 -0.33668 -0.33295 -0.33012 -0.32922 -0.32437 -0.31523 -0.30301 -0.29521 -0.26863 -0.25137 -0.13642 -0.12184 -0.10850 -0.06911 -0.06036 -0.04550 -0.04497 -0.02894 -0.01937 -0.00013 0.02478 0.07394 0.09403 0.10115 0.15851 0.16920 0.20122 0.20935 0.21864 0.22981 0.23760 0.25536 0.26977 0.27916 0.28951 0.30308 0.32033 0.32688 0.33046 0.33524 0.33980 0.34365 0.35573 0.36818 0.38072 0.38094 0.40926 0.41390 0.42308 0.44772 0.46610 0.47311 0.49516 0.50320 0.52023 0.53259 0.57083 0.58271 0.59435 0.59948 0.61094 0.61235 0.61406 0.64354 0.65166 0.67435 0.68362 0.70838 0.72397 0.73966 0.75958 0.77498 0.80941 0.82561 0.83317 0.87096 0.92028 0.93768 0.96990 1.00589 1.01224 1.04389 1.06329 1.07742 1.11382 1.16690 1.23156 1.33746 1.35801 5.04032 5.09316 5.15479 5.80638 5.82308 5.83875 5.83948 5.84603 5.86370 5.87123 5.89794 5.93884 7.38799 8.72984 8.83372 8.88731 22.16932 22.48241 22.49188 22.57702 22.58001 22.63071 22.63272 22.73534 31.45122 31.46396 191.64347 217.62872 217.74540 217.80443 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl S N N C C C C C C C C H 0.097562 0.029635 0.094816 0.142348 0.028863 0.028691 0.727039 -0.498632 0.736649 -0.674386 0.028853 -0.390806 -0.259091 -0.235733 0.144191 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl S N N C C C C C C C C 0.097562 0.029635 0.094816 0.286539 0.028863 0.028691 0.727039 -0.498632 0.736649 -0.674386 0.028853 -0.390806 -0.259091 -0.235733 0.00000 1.77467986e+00 -1.88600951e-01 2.30287247e-03 1.94854147e+02 1.32927001e+01 2.10082239e+02 2.75465228e-02 -1.87724206e-02 5.02808580e+01 -0.0024 -0.0017 0.0018 3.2318 5.1531 6.0647 61.6396 63.1178 83.9969 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 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 61.6393 63.1174 83.9962 124.9013 138.0680 139.4815 189.8214 201.7136 236.1135 253.1662 266.8630 308.4897 319.4743 327.9185 354.6755 394.8465 416.4763 470.0101 471.3560 478.7387 626.3032 660.6924 682.7307 687.8252 716.7717 837.5561 861.0057 914.4118 966.4858 1101.5641 1238.6396 1330.3132 1358.2572 1368.2416 1497.2160 1559.9911 2188.5995 2193.7730 2421.8267 16.8510 24.7653 20.3671 14.3635 16.0007 14.4939 24.1689 21.1172 18.3221 12.1396 1.1771 26.6184 5.4574 17.0671 25.4942 11.2849 16.1917 11.4103 12.1474 12.3516 11.7515 6.0319 13.6308 11.8753 12.5865 5.7548 11.9122 1.4891 6.7221 12.0130 12.1652 11.0570 11.9507 12.0413 11.5492 11.8431 12.6255 12.6236 1.0369 0.0377 0.0581 0.0847 0.1320 0.1797 0.1661 0.5131 0.5062 0.6018 0.4584 0.0494 1.4925 0.3282 1.0813 1.8895 1.0366 1.6547 1.4851 1.5901 1.6679 2.7159 1.5513 3.7434 3.3102 3.8099 2.3785 5.2030 0.7336 3.6995 8.5886 10.9967 11.5291 12.9899 13.2816 15.2536 16.9809 35.6313 35.7944 3.5831 0.0003 0.6562 2.7867 3.5967 0.4562 1.1664 0.2720 0.7240 2.2081 0.0665 23.2789 0.0841 11.5606 1.0697 0.5675 1.3136 2.9838 0.3116 0.5209 0.9442 0.1423 23.3478 53.1807 0.1941 31.2015 3.4403 11.0298 13.2035 7.4287 9.8556 79.2860 36.8278 77.8289 56.1189 19.5168 115.3958 5.6282 10.2626 2.7460 17 17 17 16 7 7 6 6 6 6 6 6 6 6 1 0.00 0.00 0.11 0.00 0.00 0.10 0.00 0.00 0.27 0.00 0.00 -0.39 0.00 0.00 0.41 0.00 0.00 -0.58 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.20 0.00 0.00 -0.29 0.00 0.00 -0.34 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.35 0.00 0.00 -0.13 0.00 0.00 -0.55 0.00 0.00 -0.22 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 -0.27 0.00 0.00 -0.11 0.00 0.00 -0.10 0.00 0.00 -0.23 0.00 0.00 0.35 0.00 0.00 -0.29 0.00 0.00 -0.30 0.00 0.00 0.52 0.00 0.00 0.52 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 0.19 0.00 0.00 0.18 0.00 0.00 -0.19 -0.11 0.01 0.00 -0.08 0.03 0.00 -0.05 0.03 0.00 -0.10 0.02 0.00 0.71 0.19 0.00 0.37 -0.45 0.00 -0.09 0.01 0.00 -0.08 0.01 0.00 -0.08 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