Gaussian 09 GINC-KIMIK2122 CBGUSER 000155688 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.77149999999995 0 1 AuxInfo=1/0/N:9,11,10,7,8,6,5,1,2,3,4/E:(8,9)(10,11)/CRV:2.3,3.3/rA:13ClClClClClClCCCC3C3HH/rB:;;;;;s1s2;s3s4s7;s7;s5s8;s6s9s10;s9;s9;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18054.inp" -scrdir="/scratch/" chk=000155688.chk nprocshared=8 mem=21GB #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 000155688 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 35 35 35 35 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 7 7 8 9 9 9 10 7 7 8 8 10 11 8 9 10 11 12 13 11 1.7837 1.8223 1.7762 1.8074 1.7036 1.6994 1.5644 1.5426 1.5054 1.4993 1.0952 1.0966 1.3377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 8 3 3 3 4 4 7 7 7 7 11 11 12 5 5 8 6 6 9 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 2 8 9 8 9 9 4 7 10 7 10 10 11 12 13 12 13 13 8 11 11 9 10 10 106.6265 114.6575 111.8558 112.2983 107.2711 103.9875 108.0456 113.9006 114.9994 112.826 106.6352 100.1881 100.7323 112.752 112.4742 112.8221 109.4799 108.4592 122.4281 126.3214 111.1716 120.162 127.6424 112.1953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 3 3 4 4 7 7 7 7 12 12 13 13 5 5 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 3 4 10 3 4 10 3 4 10 11 12 13 11 12 13 11 12 13 5 11 5 11 5 11 6 10 6 10 6 10 6 9 6 9 -81.6808 41.9706 155.0008 40.2261 163.8774 -83.0923 155.8745 -80.4742 32.5561 -156.0094 83.4883 -39.5401 87.4037 -33.0987 -156.127 -31.7355 -152.2379 84.7337 38.7992 -144.2428 -80.9395 96.0185 161.3464 -21.6956 -160.6085 19.5786 -40.1562 140.031 80.7231 -99.0897 -1.3753 178.4204 -178.1883 1.6073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 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 13 13 13 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= 19932 LenC2= 3764 LenP2D= 11305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.22D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00611 0.01110 0.01412 0.01897 0.03824 0.04922 0.05665 0.06104 0.07816 0.08103 0.08782 0.09337 0.11215 0.12319 0.14238 0.16465 0.17912 0.23501 0.24164 0.24567 0.24784 0.24983 0.26235 0.27660 0.27821 0.28811 0.31018 0.33205 0.34057 0.34233 0.35481 0.35705 0.55700 RFO step: Lambda=-7.72161038D-06. 1 2 3 0.00154022 0.00000267 0.00000000 0.00000257 0.00000129 0.00000129 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 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 3.49672 3.55813 3.48971 3.60202 3.35341 3.36518 2.98211 2.93102 2.84894 2.86423 2.07972 2.09060 2.56942 1.87821 2.00647 1.96935 1.91016 1.88128 1.81457 1.86505 2.00734 2.00403 1.91963 1.88544 1.77911 1.76743 1.95181 1.92190 1.98485 1.93188 1.90291 2.13378 2.22079 1.92532 2.11272 2.20453 1.96495 -1.41541 0.69085 2.68791 0.70025 2.80650 -1.47962 2.70633 -1.47060 0.52646 -2.69501 1.46851 -0.65005 1.51681 -0.60286 -2.72142 -0.50965 -2.62932 1.53531 0.69599 -2.52692 -1.38297 1.67730 2.87806 -0.34486 -2.86394 0.32255 -0.76757 2.41892 1.38159 -1.71512 -0.02083 3.07304 -3.07602 0.01785 -0.00079 -0.00007 -0.00087 0.00039 -0.00079 -0.00083 -0.00044 0.00010 0.00020 0.00029 0.00007 -0.00008 0.00030 0.00002 0.00001 0.00000 0.00003 -0.00014 0.00007 0.00007 -0.00006 0.00006 -0.00020 -0.00013 0.00024 0.00004 0.00000 -0.00009 0.00009 -0.00003 -0.00001 0.00021 -0.00006 -0.00014 0.00004 0.00006 -0.00010 0.00013 0.00002 -0.00009 0.00018 0.00007 -0.00003 0.00007 -0.00004 -0.00014 0.00007 -0.00006 0.00002 0.00013 0.00001 0.00008 0.00013 0.00000 0.00007 -0.00009 0.00001 -0.00012 -0.00002 0.00005 0.00015 -0.00006 -0.00007 0.00000 0.00000 0.00003 0.00002 0.00001 0.00002 -0.00011 -0.00010 -0.00003 0.00002 -0.00004 0.00007 -0.00004 -0.00002 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00007 0.00000 0.00007 -0.00009 -0.00006 -0.00002 0.00004 0.00002 0.00006 -0.00006 -0.00004 -0.00004 -0.00002 0.00006 -0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00032 0.00037 0.00030 0.00044 0.00048 0.00042 0.00033 0.00037 0.00031 -0.00028 -0.00022 -0.00025 -0.00024 -0.00018 -0.00020 -0.00024 -0.00018 -0.00021 -0.00013 -0.00030 -0.00008 -0.00024 -0.00010 -0.00026 0.00009 0.00010 0.00002 0.00003 0.00003 0.00004 -0.00005 -0.00006 0.00012 0.00011 -0.00321 0.00019 -0.00342 0.00303 -0.00247 -0.00209 -0.00236 0.00048 -0.00040 0.00048 0.00006 -0.00033 0.00034 -0.00009 0.00075 0.00017 0.00073 -0.00226 0.00053 -0.00096 0.00076 0.00216 -0.00172 -0.00222 0.00173 0.00044 -0.00036 -0.00038 0.00055 0.00030 -0.00051 0.00108 -0.00044 -0.00041 0.00006 -0.00004 0.00007 0.00213 0.00010 -0.00225 0.00308 0.00105 -0.00130 0.00107 -0.00096 -0.00331 0.00207 0.00133 0.00248 0.00356 0.00283 0.00398 0.00346 0.00273 0.00388 -0.00419 -0.00134 -0.00275 0.00009 -0.00075 0.00210 -0.00022 -0.00230 -0.00011 -0.00219 -0.00015 -0.00223 0.00072 0.00294 -0.00239 -0.00017 -0.00324 0.00021 -0.00345 0.00310 -0.00251 -0.00210 -0.00237 0.00048 -0.00044 0.00046 0.00005 -0.00034 0.00034 -0.00008 0.00082 0.00017 0.00079 -0.00236 0.00047 -0.00098 0.00080 0.00218 -0.00166 -0.00228 0.00168 0.00040 -0.00038 -0.00031 0.00053 0.00033 -0.00051 0.00110 -0.00045 -0.00043 0.00007 -0.00003 0.00005 0.00245 0.00047 -0.00195 0.00352 0.00154 -0.00088 0.00140 -0.00059 -0.00301 0.00178 0.00111 0.00223 0.00332 0.00265 0.00377 0.00322 0.00255 0.00367 -0.00433 -0.00164 -0.00283 -0.00014 -0.00084 0.00184 -0.00013 -0.00221 -0.00009 -0.00216 -0.00012 -0.00219 0.00067 0.00287 -0.00227 -0.00007 3.49349 3.55834 3.48626 3.60512 3.35091 3.36308 2.97974 2.93150 2.84850 2.86469 2.07978 2.09026 2.56976 1.87814 2.00729 1.96952 1.91095 1.87892 1.81504 1.86406 2.00814 2.00621 1.91797 1.88316 1.78079 1.76783 1.95142 1.92158 1.98538 1.93220 1.90240 2.13488 2.22033 1.92489 2.11279 2.20450 1.96500 -1.41296 0.69131 2.68595 0.70377 2.80804 -1.48050 2.70772 -1.47119 0.52345 -2.69323 1.46962 -0.64782 1.52013 -0.60021 -2.71765 -0.50643 -2.62677 1.53898 0.69167 -2.52857 -1.38580 1.67715 2.87721 -0.34302 -2.86407 0.32034 -0.76765 2.41676 1.38147 -1.71731 -0.02016 3.07591 -3.07829 0.01778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000875 0.000230 0.005654 0.001541 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.184424e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 7 7 8 9 9 9 10 7 7 8 8 10 11 8 9 10 11 12 13 11 1.8504 1.8829 1.8467 1.9061 1.7746 1.7808 1.5781 1.551 1.5076 1.5157 1.1005 1.1063 1.3597 -DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 1 2 2 8 3 3 3 4 4 7 7 7 7 11 11 12 5 5 8 6 6 9 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 2 8 9 8 9 9 4 7 10 7 10 10 11 12 13 12 13 13 8 11 11 9 10 10 107.6137 114.9625 112.8356 109.4439 107.7892 103.9672 106.8593 115.0119 114.8222 109.9867 108.028 101.9356 101.2663 111.8304 110.1165 113.7238 110.6883 109.029 122.2566 127.2416 110.3129 121.0498 126.3105 112.5831 -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 = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 D27 D28 D29 D30 D31 D32 D33 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 3 3 4 4 7 7 7 7 12 12 13 13 5 5 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 4 10 3 4 10 3 4 10 11 12 13 11 12 13 11 12 13 5 11 5 11 5 11 6 10 6 10 6 10 6 9 6 -81.097 39.5825 154.0058 40.1212 160.8008 -84.7759 155.0611 -84.2593 30.164 -154.4125 84.1395 -37.245 86.9067 -34.5413 -155.9258 -29.2007 -150.6487 87.9669 39.8773 -144.7821 -79.2385 96.1021 164.9006 -19.7588 -164.0914 18.4805 -43.9782 138.5937 79.1591 -98.2689 -1.1933 176.0722 -176.243 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 272.77149999999995 AuxInfo=1/0/N:9,11,10,7,8,6,5,1,2,3,4/E:(8,9)(10,11)/CRV:2.3,3.3/rA:13ClClClClClClCCCC3C3HH/rB:;;;;;s1s2;s3s4s7;s7;s5s8;s6s9s10;s9;s9;/rC:;;;;;;;;;;;;; 0.000000 2.891819 0.000000 3.697718 3.186277 0.000000 3.231985 4.444998 2.900094 0.000000 5.564245 4.628525 3.331278 3.592293 0.000000 5.488154 4.532868 5.409672 4.855066 3.384895 0.000000 1.783720 1.822312 2.802479 2.812075 3.987544 3.953375 0.000000 2.820872 2.816300 1.776215 1.807391 2.814070 4.009975 1.564401 0.000000 2.758582 2.714679 4.046404 3.339371 4.013374 2.774269 1.542565 2.448150 0.000000 3.975782 3.286075 2.771517 2.662857 1.703583 2.730233 2.355159 1.505421 2.356433 0.000000 3.942867 3.247893 3.861308 3.359723 2.718675 1.699421 2.342851 2.347402 1.499348 1.337685 0.000000 3.209223 2.718330 4.823062 4.414622 4.798102 2.937344 2.210334 3.396039 1.095161 3.220496 2.172834 0.000000 2.841635 3.680188 4.640216 3.185161 4.521838 3.182834 2.208009 2.919570 1.096600 2.937016 2.132408 1.778320 0.000000 0.6147367 0.4469332 0.3702533 -100.72784 -10.06317 -10.06055 -9.99883 -9.99731 -9.95964 -9.22943 -9.22239 -9.21065 -9.20928 -9.20902 -9.20779 -7.05491 -7.04822 -7.04157 -7.04027 -7.03709 -7.03551 -7.03524 -7.03430 -7.03411 -7.03335 -7.02200 -7.02188 -7.02099 -7.02058 -7.02048 -7.02037 -7.01933 -7.01908 -0.92261 -0.86668 -0.85234 -0.82499 -0.78781 -0.78092 -0.76106 -0.67766 -0.64314 -0.55957 -0.52349 -0.49568 -0.48511 -0.45130 -0.44472 -0.42765 -0.41439 -0.40497 -0.40074 -0.36048 -0.33362 -0.31966 -0.31765 -0.31198 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0.04571 -0.26571 0.86721 0.01035 -0.88911 0.50841 -0.50224 -1.16691 0.62053 0.09376 0.88324 0.88853 0.87772 -2.91493 0.82365 0.96764 -0.00035 -0.07696 -0.04738 -0.04327 0.02166 -0.09130 -0.02896 0.06781 -0.01455 -0.05941 0.10478 0.04580 0.12207 0.03458 -0.04427 0.05250 0.06772 0.05936 -0.20509 -0.29307 0.04817 0.08663 -0.05386 -0.15099 -0.08786 -0.03308 0.02190 -0.11437 -0.01737 -0.04112 -0.05894 0.01237 0.01795 -0.01271 -0.03338 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00010 -0.00033 -0.00036 -0.00014 -0.00017 -0.00001 0.00000 -0.00016 -0.00001 -0.00031 -0.00042 0.00004 -0.00010 0.00002 0.00009 -0.00006 0.00000 -0.00014 0.00009 -0.00001 -0.00003 0.00001 -0.00005 -0.00010 0.00000 0.00007 0.00002 -0.00004 -0.00009 0.02293 0.00165 -0.02238 -0.00093 -0.01346 -0.02549 -0.03772 0.09825 -0.00681 -0.07419 -0.00005 0.02742 -0.12732 0.12247 -0.02912 -0.08915 0.05178 0.04671 0.08186 0.13656 0.03350 -0.04913 -0.01090 0.03179 0.00443 0.02615 0.00962 0.01812 0.00127 0.04473 -0.00481 0.07361 -0.03344 0.03025 -0.09595 0.04142 -0.00001 0.01433 -0.02325 -0.00982 0.03071 -0.04939 -0.08120 -0.04664 0.00401 -0.04023 0.04239 -0.09485 -0.04295 0.15180 0.00048 -0.02031 -0.01161 -0.04857 -0.00346 -0.02768 -0.03394 0.02535 -0.00644 -0.10864 -0.10104 -0.13869 -0.00044 0.00612 0.07440 0.01772 0.00937 -0.05997 -0.04522 0.00650 -0.08503 -0.02854 0.05070 0.01797 -0.01262 0.00982 -0.07692 0.00872 -0.15788 0.00498 0.18570 0.10407 0.21858 0.26729 -0.03827 -0.25204 0.38260 0.75464 -0.03274 -0.68340 0.22756 -0.94402 0.01093 0.00826 -0.00877 -0.01010 -0.02500 0.00804 0.00214 -0.01225 0.00190 0.01024 0.00267 0.00375 -0.00412 -0.00280 -0.01545 0.00515 0.00833 0.00067 0.03676 -0.00411 -0.01547 0.01775 -0.00781 -0.00998 0.02247 0.00818 -0.00816 -0.00328 -0.00178 0.00669 -0.00082 -0.00297 0.00296 -0.00145 -0.00191 -0.00005 -0.00008 -0.00004 -0.00003 0.00008 0.00007 -0.00037 0.00019 0.00103 0.00054 0.00334 -0.00125 -0.00214 -0.00116 -0.00107 0.00209 0.00201 0.00013 0.00065 -0.00050 -0.00051 0.00007 -0.00013 -0.00033 -0.00076 0.00029 -0.00023 0.00043 0.00009 -0.00002 -0.00074 -0.00057 0.00046 0.00036 0.00191 -0.01622 -0.00823 -0.00272 0.00047 -0.00292 0.01519 0.00736 0.02653 0.00350 -0.03011 -0.00059 0.01332 -0.06215 0.05396 -0.01750 -0.01761 0.03028 0.03384 0.03370 0.06992 -0.00994 -0.06433 0.02625 -0.01624 0.06558 0.06111 0.02934 0.04440 -0.00079 0.05186 -0.01819 0.10047 -0.12970 0.05034 -0.22440 0.08986 0.07111 0.07430 -0.03077 0.10105 0.17194 -1.18614 -1.44284 -1.14077 0.50413 -0.16062 0.79290 -0.88312 -0.09718 1.75987 -0.37141 -0.09429 0.13938 0.02980 0.05050 0.05733 0.27226 -0.52623 -0.63611 -1.68799 0.45745 -0.35343 -0.08312 0.38532 -0.05363 -0.44888 -0.35131 -0.30273 -0.38219 -0.20622 -0.36896 -0.47434 -0.18446 -0.10837 -0.15544 -0.53473 -0.28671 0.36414 -0.52556 0.53727 -1.08320 -0.40959 -1.13219 -0.84320 0.70691 0.82582 -0.27488 -1.86424 -0.38716 2.49519 -0.80466 0.98506 -0.01575 -0.00268 0.00022 0.11353 0.06762 0.01134 -0.05024 0.02593 0.04014 0.03649 0.04812 -0.03681 -0.12387 0.08193 0.03139 -0.06508 -0.13952 -0.04191 -0.05784 0.14566 -0.01895 -0.20937 0.04198 0.12666 -0.07906 -0.00676 0.09177 -0.09354 -0.03649 -0.01143 0.03075 -0.00177 -0.04105 0.01001 0.02903 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 13 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|13 H 1S|2S 0.74385 1.22400 0.97471 1.01046 1.09225 0.90780 1.78650 1.80232 1.79904 0.22849 0.22695 0.22730 0.71899 0.92283 0.87999 0.57778 0.91622 0.81874 0.74386 1.22399 0.97469 1.01094 1.09202 0.90892 1.80310 1.80143 1.78292 0.22708 0.22719 0.22912 0.93079 0.90965 0.66949 0.92627 0.89927 0.50286 0.74385 1.22399 0.97485 1.01027 1.09413 0.90699 1.79969 1.79363 1.79438 0.22716 0.22777 0.22762 0.88966 0.81132 0.82158 0.84686 0.73058 0.70183 0.74386 1.22398 0.97480 1.01080 1.09109 0.91453 1.80328 1.79987 1.78438 0.22707 0.22728 0.22896 0.93273 0.89017 0.68824 0.93421 0.86619 0.52641 0.74383 1.22401 0.97482 1.00904 1.09846 0.91190 1.79484 1.79210 1.80139 0.22721 0.22742 0.22717 0.83170 0.79697 0.90925 0.73993 0.68545 0.90514 0.74383 1.22402 0.97475 1.00914 1.09773 0.91304 1.78671 1.79993 1.80186 0.22776 0.22682 0.22711 0.72909 0.89629 0.91503 0.57730 0.84279 0.92477 1.17463 0.81376 0.71470 0.82557 0.82956 0.88333 0.76563 0.16090 0.15449 0.17698 1.17453 0.81376 0.70288 0.88848 0.89891 0.84149 0.77304 0.12098 0.17131 0.14338 1.17425 0.81413 0.72887 0.58696 0.81860 0.91989 0.95072 -0.02070 0.14792 0.22498 1.17429 0.81400 0.74251 0.49886 0.84413 0.88382 0.88730 -0.06520 -0.08440 0.21296 1.17433 0.81402 0.75204 0.53020 0.82845 0.92468 0.85083 -0.02308 0.00247 0.21319 0.50673 0.20462 0.50708 0.19783 1.0482 1.7654 -0.7706 2.1930 -107.5174 -102.3151 -103.8584 0.6391 -0.0519 -1.9933 -2.9538 2.2485 0.7052 0.6391 -0.0519 -1.9933 25.4279 34.0811 -11.9682 10.6669 6.7213 -3.4247 5.5787 9.5478 -3.0416 0.9729 -1886.0898 -1255.3892 -709.1594 7.8934 6.7723 6.0540 -23.1125 -7.9004 -7.6798 -522.9221 -440.8787 -325.2058 -12.2718 -2.5497 3.5398 0 0 0 0 0 0 0 0 0 0 0 0 0 272.77149999999995 AuxInfo=1/0/N:9,11,10,7,8,6,5,1,2,3,4/E:(8,9)(10,11)/CRV:2.3,3.3/rA:13ClClClClClClCCCC3C3HH/rB:;;;;;s1s2;s3s4s7;s7;s5s8;s6s9s10;s9;s9;/rC:;;;;;;;;;;;;; 0.000000 3.012925 0.000000 3.821498 3.212909 0.000000 3.233265 4.530681 3.014164 0.000000 5.714291 4.766427 3.410752 3.713638 0.000000 5.663611 4.714434 5.557535 5.006319 3.488301 0.000000 1.850387 1.882882 2.892188 2.860032 4.104148 4.073980 0.000000 2.894627 2.830853 1.846675 1.906108 2.877074 4.090996 1.578064 0.000000 2.838531 2.781259 4.135779 3.422784 4.122280 2.872762 1.551031 2.465265 0.000000 4.070727 3.344333 2.832058 2.772142 1.774550 2.808465 2.397327 1.507596 2.393502 0.000000 4.033752 3.317279 3.939079 3.464815 2.813917 1.780777 2.370986 2.354734 1.515685 1.359680 0.000000 3.281760 2.769381 4.896374 4.495524 4.922769 3.067134 2.210521 3.405490 1.100543 3.262224 2.202436 0.000000 2.861371 3.738748 4.731398 3.245540 4.632404 3.284121 2.193148 2.942569 1.106299 2.986538 2.169325 1.796952 0.000000 0.5853869 0.4193015 0.3523168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 155 155 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 19932 LenC2= 3738 LenP2D= 11159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.52D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 155 155 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -2951.15817864774 -2951.18954557640 -0.031366928658 -2951.19946731149 -0.009921735092 -2951.21294442015 -0.013477108660 -2951.26354099826 -0.050596578107 -2951.27014364176 -0.006602643498 -2951.27048496640 -0.000341324645 -2951.27050335277 -0.000018386369 -2951.27050917089 -0.000005818116 -2951.27081794453 -0.000308773638 -2951.27081822355 -0.000000279021 -2951.27081808212 0.000000141430 -2951.27081829206 -0.000000209945 -2951.27081829779 -0.000000005725 -2951.27081829804 -0.000000000253 -2951.27081829810 -0.000000000064 -2951.27081829805 0.000000000051 -2951.27081830 17 2.943541255550e+03 -9.672398050293e+03 2.443104805614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431074. IVT= 99576 IEndB= 99576 NGot= 2818572288 MDV= 2731306507 LenX= 2731306507 LenY= 2731279822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.12393290e-01 6.94579973e-01 -3.03163029e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 17 17 17 17 17 17 6 6 6 6 6 1 1 -0.027140929 0.002443646 -0.017079716 0.001048748 0.000806061 0.023924264 -0.012186642 -0.019760351 0.021102594 -0.008983871 -0.008659826 -0.032316599 0.023248976 -0.029342443 0.008007900 0.038806189 0.015405295 0.000048795 0.010213747 0.006054613 -0.013596368 0.016245346 0.020041285 0.012184956 0.002877799 0.001123097 0.000204491 -0.014276049 0.003311319 0.002326214 -0.022952110 0.005243358 -0.000918841 -0.002275278 0.003245947 0.002106835 -0.004625927 0.000087998 -0.005994525 0.038806189 0.015194422 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2951.28609501041 -2951.28633083476 -0.000235824349 -2951.28632658198 0.000004252779 -2951.28633483487 -0.000008252883 -2951.28633543926 -0.000000604395 -2951.28658819003 -0.000252750764 -2951.28658848363 -0.000000293609 -2951.28658846757 0.000000016067 -2951.28658849326 -0.000000025694 -2951.28658849769 -0.000000004432 -2951.28658849810 -0.000000000406 -2951.28658849814 -0.000000000044 -2951.28658849807 0.000000000076 -2951.28658850 13 2.942654269129e+03 -9.601274655239e+03 2.408135632207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431074. IVT= 99576 IEndB= 99576 NGot= 2818572288 MDV= 2731306507 LenX= 2731306507 LenY= 2731279822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.751403 -100.744861 -100.732641 -100.730899 -100.729144 -100.724391 -10.073966 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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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 13 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|13 H 1S|2S 0.74387 1.22397 0.97495 1.01056 1.09642 0.90898 1.78597 1.80259 1.79818 0.22880 0.22712 0.22758 0.70852 0.92388 0.86647 0.60637 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0.54266 0.82884 0.86034 0.87049 -0.06720 -0.08528 0.20878 1.17448 0.81402 0.75139 0.58202 0.79665 0.90688 0.82757 -0.01782 -0.01766 0.21107 0.50341 0.20761 0.50140 0.20571 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl Cl Cl C C C C C H H 0.106121 0.098157 0.128835 0.069905 0.071132 0.046255 -0.419819 -0.416004 -0.349325 0.111495 -0.028616 0.288978 0.292887 0.00000 4.32294504e-01 8.09531010e-01 -2.83987531e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0988 2.0576 -0.7218 2.4418 -107.8416 -102.4102 -104.4127 0.3624 0.0476 -2.4792 -2.9534 2.4779 0.4755 0.3624 0.0476 -2.4792 25.3113 38.3364 -9.7582 11.0183 7.6668 -3.5201 4.7252 11.1795 -2.2006 1.2490 -1990.4202 -1296.7671 -755.6729 8.0462 4.8462 3.6776 -18.3093 -10.9398 -1.6476 -547.4945 -466.8556 -341.0866 -11.3200 -3.6821 3.9021 0 -2951.2865885 6.584E-9 5.184E-4 -2.1957794,1.8422835,0.3534958,0.2694422,0.035353,-1.8432106 C01 [X(C5H2Cl6)] 0.4322945 0.809531 -0.2839875 @ 0.000685836 -0.000119625 0.000360553 0.000051915 0.000090360 -0.000091026 0.000229978 0.000562470 -0.000649732 -0.000034249 -0.000022747 -0.000409921 -0.000461867 0.000640933 -0.000077795 -0.000756793 -0.000330269 0.000050126 -0.000857263 -0.000511333 -0.000746756 -0.000472594 0.000111903 0.001616194 0.000014295 0.000207760 0.000134290 0.000610700 -0.001141735 -0.000188350 0.001094725 0.000410361 -0.000077355 -0.000041417 0.000082837 -0.000012074 -0.000063266 0.000019085 0.000091844 272.77149999999995 AuxInfo=1/0/N:9,11,10,7,8,6,5,1,2,3,4/E:(8,9)(10,11)/CRV:2.3,3.3/rA:13ClClClClClClCCCC3C3HH/rB:;;;;;s1s2;s3s4s7;s7;s5s8;s6s9s10;s9;s9;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000155688 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H2Cl6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.77149999999995 0 1 AuxInfo=1/0/N:9,11,10,7,8,6,5,1,2,3,4/E:(8,9)(10,11)/CRV:2.3,3.3/rA:13ClClClClClClCCCC3C3HH/rB:;;;;;s1s2;s3s4s7;s7;s5s8;s6s9s10;s9;s9;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10759.inp" -scrdir="/scratch/" chk=000155688-Freq.chk nprocshared=8 mem=21GB #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 000155688 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 35 35 35 35 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 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 (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| 0.001660 0.000518 0.007128 0.003158 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.634286e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1299.1982436091 162 344 162 67 67 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 272.77149999999995 AuxInfo=1/0/N:9,11,10,7,8,6,5,1,2,3,4/E:(8,9)(10,11)/CRV:2.3,3.3/rA:13ClClClClClClCCCC3C3HH/rB:;;;;;s1s2;s3s4s7;s7;s5s8;s6s9s10;s9;s9;/rC:;;;;;;;;;;;;; 0.000000 3.012925 0.000000 3.821498 3.212909 0.000000 3.233265 4.530681 3.014164 0.000000 5.714290 4.766427 3.410752 3.713638 0.000000 5.663610 4.714434 5.557534 5.006318 3.488300 0.000000 1.850386 1.882883 2.892188 2.860032 4.104147 4.073980 0.000000 2.894627 2.830853 1.846674 1.906108 2.877074 4.090996 1.578063 0.000000 2.838530 2.781260 4.135778 3.422784 4.122279 2.872762 1.551031 2.465265 0.000000 4.070727 3.344334 2.832057 2.772142 1.774550 2.808465 2.397327 1.507596 2.393503 0.000000 4.033751 3.317279 3.939079 3.464815 2.813916 1.780777 2.370986 2.354734 1.515685 1.359680 0.000000 3.281760 2.769381 4.896374 4.495524 4.922769 3.067134 2.210521 3.405490 1.100543 3.262224 2.202436 0.000000 2.861371 3.738748 4.731398 3.245541 4.632404 3.284120 2.193149 2.942569 1.106299 2.986538 2.169326 1.796952 0.000000 C5H2Cl6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 272.77149999999995 AuxInfo=1/0/N:9,11,10,7,8,6,5,1,2,3,4/E:(8,9)(10,11)/CRV:2.3,3.3/rA:13ClClClClClClCCCC3C3HH/rB:;;;;;s1s2;s3s4s7;s7;s5s8;s6s9s10;s9;s9;/rC:;;;;;;;;;;;;; 0.5853869 0.4193016 0.3523169 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= 19932 LenC2= 3738 LenP2D= 11159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.52D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 155 155 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -2951.18093573029 -2951.20684105766 -0.025905327371 -2951.19652351270 0.010317544967 -2951.24496302824 -0.048439515541 -2951.28407336082 -0.039110332584 -2951.28605245600 -0.001979095182 -2951.28627897356 -0.000226517551 -2951.28628411916 -0.000005145608 -2951.28628661282 -0.000002493654 -2951.28656501696 -0.000278404146 -2951.28656511357 -0.000000096603 -2951.28656478723 0.000000326342 -2951.28656536073 -0.000000573507 -2951.28656536887 -0.000000008137 -2951.28656536935 -0.000000000478 -2951.28656536940 -0.000000000049 -2951.28656536940 -0.000000000005 -2951.28656536943 -0.000000000029 -2951.28656537 18 2.942654445918e+03 -9.601275354710e+03 2.408136099814e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431330. IVT= 99832 IEndB= 99832 NGot= 2818572288 MDV= 2731306251 LenX= 2731306251 LenY= 2731279566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 2818571992 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89335852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 1.52D-14 2.38D-09 XBig12= 1.94D+02 7.00D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.52D-14 2.38D-09 XBig12= 4.93D+01 1.53D+00. 39 vectors produced by pass 2 Test12= 1.52D-14 2.38D-09 XBig12= 5.02D-01 8.48D-02. 39 vectors produced by pass 3 Test12= 1.52D-14 2.38D-09 XBig12= 1.06D-03 3.15D-03. 39 vectors produced by pass 4 Test12= 1.52D-14 2.38D-09 XBig12= 1.80D-06 1.44D-04. 14 vectors produced by pass 5 Test12= 1.52D-14 2.38D-09 XBig12= 4.87D-10 3.69D-06. 3 vectors produced by pass 6 Test12= 1.52D-14 2.38D-09 XBig12= 1.18D-13 6.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 212 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.645 7.787 109.613 -5.038 3.704 98.000 201.586 27.385 209.616 -15.518 7.888 198.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT358.600S 2017-08-31T17:34:07.000+02:00 -100.75140 -100.74485 -100.73263 -100.73089 -100.72914 -100.72439 -10.07396 -10.07240 -10.01657 -10.01305 -9.97232 -9.23014 -9.22354 -9.21139 -9.20956 -9.20788 -9.20292 -7.05622 -7.05004 -7.04237 -7.04120 -7.03804 -7.03642 -7.03530 -7.03460 -7.03458 -7.02941 -7.02295 -7.02291 -7.02109 -7.02092 -7.01964 -7.01929 -7.01491 -7.01448 -0.90475 -0.84573 -0.83070 -0.80635 -0.77658 -0.77536 -0.75483 -0.68425 -0.64944 -0.55854 -0.52204 -0.49146 -0.48176 -0.43982 -0.43537 -0.42078 -0.40920 -0.40495 -0.39593 -0.35318 -0.32808 -0.31670 -0.31387 -0.31128 -0.30205 -0.30008 -0.29286 -0.29031 -0.28507 -0.27822 -0.26893 -0.25023 -0.11681 -0.10087 -0.07375 -0.06076 -0.04562 -0.01866 0.00466 0.06721 0.09056 0.09588 0.14425 0.16149 0.19222 0.22669 0.26360 0.27174 0.27770 0.30598 0.32865 0.33991 0.34203 0.35802 0.36819 0.37664 0.40552 0.43226 0.45427 0.46725 0.48066 0.52671 0.56305 0.56965 0.58955 0.60664 0.63626 0.63892 0.64135 0.65106 0.66068 0.68133 0.68729 0.70520 0.72160 0.73209 0.74713 0.76398 0.78390 0.80607 0.81424 0.85755 0.86656 0.91651 0.95413 1.00421 1.04114 1.05688 1.10929 1.13809 1.17618 1.25567 5.80826 5.82179 5.82629 5.83360 5.83907 5.85112 5.85520 5.86158 5.87349 5.87722 5.87984 5.88434 5.88848 5.90832 5.91405 5.91807 5.93672 5.94944 8.51953 8.66361 8.71770 8.74724 8.85283 8.87552 22.26436 22.43248 22.51326 22.57506 22.64175 217.38500 217.54672 217.60305 217.63594 217.76709 217.79359 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl Cl Cl C C C C C H H 0.106095 0.098148 0.128859 0.069922 0.071148 0.046224 -0.419751 -0.416047 -0.349352 0.111472 -0.028578 0.288979 0.292881 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl Cl Cl Cl C C C C C 0.106095 0.098148 0.128859 0.069922 0.071148 0.046224 -0.419751 -0.416047 0.232508 0.111472 -0.028578 0.00000 -4.10785989e-01 -8.08955837e-01 -3.15711526e-01 1.20645352e+02 7.78653665e+00 1.09613207e+02 -5.03770771e+00 3.70363291e+00 9.80003763e+01 -5.5046 0.0024 0.0033 0.0035 8.9679 9.1299 59.2931 82.3383 116.8524 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 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 59.2707 82.3367 116.8500 146.1049 156.3923 183.6408 184.9366 223.4322 230.2659 272.4328 322.4973 346.6488 350.2184 363.7859 491.6361 504.4718 543.6666 609.1560 628.3005 741.2615 808.0005 870.5538 964.7384 992.7892 1072.7859 1108.8257 1168.2915 1171.6671 1279.4727 1441.6834 1624.1881 3016.2660 3107.7184 25.0244 17.0406 30.8824 33.8270 32.6581 25.4306 16.8252 15.8128 22.3900 12.4134 6.4586 27.0228 18.3388 4.2691 5.8793 8.5439 7.1011 13.2685 5.7329 7.7558 9.5830 11.1814 2.9542 2.9984 6.4810 4.0132 7.2626 1.2625 1.6195 1.0888 9.6783 1.0641 1.0993 0.0518 0.0681 0.2484 0.4254 0.4706 0.5053 0.3390 0.4651 0.6995 0.5428 0.3958 1.9132 1.3253 0.3329 0.8373 1.2811 1.2366 2.9009 1.3334 2.5109 3.6862 4.9927 1.6200 1.7412 4.3946 2.9072 5.8405 1.0211 1.5621 1.3333 15.0425 5.7041 6.2553 0.1616 0.5114 0.0914 0.2270 0.3127 0.7229 0.5411 1.4971 0.9339 2.0256 0.5650 0.4100 0.5795 0.6591 21.0051 17.0253 20.0102 70.6009 131.6577 38.0639 63.7614 6.3595 38.9462 21.9723 2.2249 9.0413 109.8010 9.2624 30.2457 18.0300 76.3576 1.1262 0.3997 17 17 17 17 17 17 6 6 6 6 6 1 1 -0.13 -0.08 -0.25 0.30 -0.01 -0.03 -0.18 -0.10 0.26 0.14 0.19 0.19 -0.05 0.10 -0.49 -0.04 -0.02 0.21 0.00 -0.04 0.02 -0.01 -0.02 0.05 -0.05 -0.10 0.20 -0.02 0.00 -0.08 -0.03 -0.04 0.11 -0.04 -0.04 0.34 -0.11 -0.27 0.20 -0.09 -0.07 -0.09 0.33 0.12 0.13 0.04 0.05 0.00 -0.18 -0.12 0.05 -0.01 -0.01 0.05 -0.07 0.13 -0.43 0.02 -0.03 0.14 -0.01 -0.04 0.12 -0.02 -0.09 0.29 -0.01 -0.04 0.15 -0.02 -0.02 0.09 -0.05 -0.02 0.47 0.01 -0.31 0.30 0.10 0.39 0.15 -0.03 -0.30 0.01 0.36 -0.16 -0.01 -0.47 -0.08 0.03 0.05 0.18 -0.39 0.00 0.01 0.01 0.01 -0.02 0.06 -0.02 -0.06 0.14 0.01 0.01 0.02 0.00 -0.03 0.19 0.01 -0.03 0.17 0.06 -0.05 -0.12 -0.08 0.17 0.00 0.15 0.36 0.06 0.26 -0.33 -0.10 -0.40 0.11 0.02 0.20 -0.44 -0.13 -0.02 -0.05 0.05 -0.19 0.38 0.11 0.04 -0.03 0.03 -0.02 -0.05 0.03 0.00 0.00 -0.05 0.00 0.00 -0.03 -0.02 0.01 -0.02 -0.01 -0.03 -0.12 0.03 0.08 -0.05 -0.06 -0.02 -0.05 0.00 -0.09 -0.02 -0.37 0.10 0.08 -0.11 -0.15 -0.02 0.50 0.51 0.10 0.13 -0.41 -0.11 -0.02 0.01 0.02 -0.05 -0.03 0.04 -0.04 0.09 -0.02 -0.06 0.04 0.03 -0.07 0.04 0.02 -0.06 0.05 -0.10 -0.05 0.17 -0.03 -0.26 0.19 -0.14 0.01 -0.13 0.01 0.29 0.09 -0.05 0.37 -0.24 0.04 -0.31 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