Gaussian 09 GINC-KIMIK2022 CBGUSER 000070788 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 263.3358999999999 0 1 AuxInfo=1/0/N:9,11,10,7,12,8,4,5,1,2,3,6/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,12.2/rA:14ClClClClClN2C3CC3C3C3C3HH/rB:;;;;;s6;s1s2s3s7;s7;s4s9;s10;s5s6s11;s9;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30288.inp" -scrdir="/scratch/" chk=000070788.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070788 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 35 14 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 2 0 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 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 1 2 3 4 5 6 6 7 7 9 9 10 11 11 8 8 8 10 12 7 12 8 9 10 13 11 12 14 1.81 1.8078 1.8092 1.7201 1.7156 1.352 1.352 1.4926 1.3856 1.3905 1.0857 1.3905 1.3856 1.0857 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 7 6 6 8 1 1 1 2 2 3 7 7 10 4 4 9 10 10 12 5 5 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 8 9 9 2 3 7 3 7 7 10 13 13 9 11 11 12 14 14 6 11 11 116.3668 116.6035 124.0401 119.3564 105.6224 107.9273 110.7828 105.8411 115.6835 110.5594 117.9102 121.7495 120.3403 120.1448 120.1213 119.7338 117.906 121.059 121.035 114.8035 121.1534 124.0431 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 12 12 7 7 6 6 6 9 9 9 6 6 8 8 7 7 13 13 4 4 9 9 10 10 14 14 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 7 12 12 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 9 5 11 1 2 3 1 2 3 10 13 10 13 4 11 4 11 12 14 12 14 5 6 5 6 -179.935 0.0049 179.9951 -0.0065 -120.0536 0.0876 120.3443 60.0035 -179.8553 -59.5986 0.0008 179.9858 179.9392 -0.0758 -179.9296 -0.0051 0.0852 -179.9904 179.9281 -0.058 0.0037 -179.9824 -179.9994 0.0024 -0.0133 179.9885 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 72 100 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 14 14 14 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= 4656 NPrTT= 21574 LenC2= 3901 LenP2D= 12083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.34D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00864 0.01653 0.02214 0.02229 0.02244 0.02251 0.02276 0.02294 0.02314 0.10794 0.11413 0.14716 0.15885 0.16007 0.20464 0.24022 0.24544 0.25000 0.25000 0.25004 0.25106 0.25374 0.25773 0.28013 0.28874 0.31277 0.33637 0.35310 0.35562 0.40037 0.44134 0.45520 0.47188 0.48848 0.51932 0.55937 RFO step: Lambda=-2.20849052D-06. 1 2 0.00114830 0.00000089 0.00000052 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 3.55292 3.46701 3.55279 3.41598 3.43387 2.56320 2.53208 2.89061 2.67852 2.65972 2.06251 2.66418 2.66739 2.06221 2.06174 2.05821 2.14461 2.08036 1.89989 1.87554 1.90412 1.89986 1.97736 1.90442 2.04264 2.11680 2.12374 2.08591 2.07985 2.11742 2.02183 2.13367 2.12768 2.04445 2.06061 2.17812 3.14122 0.00014 3.14150 -0.00002 -2.11646 0.00287 2.12237 1.02464 -3.13922 -1.01971 -0.00015 3.14155 -3.14122 0.00048 -3.14151 0.00002 -0.00003 3.14151 -3.14156 0.00006 0.00009 -3.14148 3.14158 -0.00009 -0.00005 3.14147 -0.00003 -0.00045 -0.00002 -0.00036 -0.00010 0.00030 -0.00031 -0.00037 -0.00012 0.00004 0.00005 -0.00010 0.00015 0.00003 0.00002 -0.00031 -0.00012 0.00043 0.00006 0.00009 0.00001 0.00006 -0.00022 0.00001 0.00013 0.00004 -0.00017 -0.00002 0.00012 -0.00010 0.00005 -0.00004 -0.00001 -0.00005 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00006 0.00006 0.00000 -0.00006 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 -0.00011 -0.00026 -0.00011 -0.00002 0.00013 0.00012 -0.00005 -0.00011 -0.00005 0.00001 -0.00005 -0.00006 -0.00001 -0.00005 0.00017 0.00015 -0.00023 0.00009 -0.00002 -0.00011 -0.00010 -0.00002 0.00034 -0.00011 0.00009 -0.00004 -0.00006 -0.00005 -0.00002 0.00007 -0.00007 0.00004 0.00003 0.00007 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00011 0.00002 0.00015 -0.00013 0.00000 0.00013 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00026 -0.00205 -0.00023 -0.00119 -0.00028 0.00067 -0.00063 -0.00112 -0.00029 0.00008 0.00011 -0.00030 0.00030 0.00007 0.00024 -0.00111 -0.00071 0.00183 -0.00009 0.00056 0.00013 -0.00007 -0.00057 0.00010 0.00073 0.00032 -0.00105 -0.00008 0.00052 -0.00043 0.00013 -0.00018 0.00005 -0.00016 0.00011 0.00005 0.00004 -0.00004 0.00010 -0.00003 0.00057 0.00017 -0.00023 0.00065 0.00024 -0.00015 0.00005 0.00001 -0.00003 -0.00007 -0.00005 0.00000 -0.00001 0.00004 -0.00001 -0.00002 -0.00005 -0.00006 -0.00006 0.00007 -0.00005 0.00008 -0.00037 -0.00231 -0.00034 -0.00121 -0.00015 0.00080 -0.00068 -0.00122 -0.00034 0.00009 0.00006 -0.00036 0.00029 0.00001 0.00041 -0.00097 -0.00095 0.00191 -0.00011 0.00044 0.00003 -0.00008 -0.00023 -0.00001 0.00082 0.00029 -0.00111 -0.00013 0.00050 -0.00037 0.00005 -0.00013 0.00008 -0.00010 0.00007 0.00002 0.00004 -0.00002 0.00009 -0.00003 0.00047 0.00019 -0.00008 0.00052 0.00024 -0.00002 0.00004 0.00000 -0.00002 -0.00006 -0.00003 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00005 -0.00006 -0.00006 0.00007 -0.00004 0.00008 3.55255 3.46470 3.55245 3.41477 3.43371 2.56400 2.53140 2.88939 2.67818 2.65980 2.06257 2.66382 2.66768 2.06222 2.06215 2.05724 2.14367 2.08228 1.89978 1.87598 1.90415 1.89977 1.97713 1.90442 2.04347 2.11709 2.12263 2.08578 2.08035 2.11705 2.02188 2.13354 2.12777 2.04435 2.06069 2.17815 3.14126 0.00012 3.14158 -0.00005 -2.11600 0.00306 2.12229 1.02516 -3.13897 -1.01974 -0.00011 3.14155 -3.14124 0.00042 -3.14155 0.00003 -0.00002 3.14155 -3.14157 0.00004 0.00004 -3.14154 3.14152 -0.00003 -0.00009 3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000448 0.000137 0.004793 0.001148 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.171807e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 6 7 7 9 9 10 11 11 8 8 8 10 12 7 12 8 9 10 13 11 12 14 1.8801 1.8347 1.8801 1.8077 1.8171 1.3564 1.3399 1.5296 1.4174 1.4075 1.0914 1.4098 1.4115 1.0913 -DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 7 6 6 8 1 1 1 2 2 3 7 7 10 4 4 9 10 10 12 5 5 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 8 9 9 2 3 7 3 7 7 10 13 13 9 11 11 12 14 14 6 11 11 118.129 117.9267 122.8774 119.196 108.8558 107.4604 109.0979 108.8537 113.2942 109.1155 117.0348 121.2839 121.6813 119.5141 119.1666 121.3193 115.8423 122.2505 121.9072 117.1383 118.0645 124.7972 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 12 12 7 7 6 6 6 9 9 9 6 6 8 8 7 7 13 13 4 4 9 9 10 10 14 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 7 7 12 12 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 9 5 11 1 2 3 1 2 3 10 13 10 13 4 11 4 11 12 14 12 14 5 6 5 179.9789 0.0082 179.9945 -0.001 -121.2643 0.1643 121.6029 58.7074 -179.864 -58.4254 -0.0084 179.9976 -179.9787 0.0273 -179.9955 0.0014 -0.0015 179.9954 -179.9982 0.0036 0.005 -179.9933 179.9991 -0.0054 -0.0026 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.3358999999999 AuxInfo=1/0/N:9,11,10,7,12,8,4,5,1,2,3,6/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,12.2/rA:14ClClClClClN2C3CC3C3C3C3HH/rB:;;;;;s6;s1s2s3s7;s7;s4s9;s10;s5s6s11;s9;s11;/rC:;;;;;;;;;;;;;; 0.000000 2.882054 0.000000 2.926637 2.885645 0.000000 5.606296 6.762542 5.593623 0.000000 6.193698 5.086305 6.191890 5.402995 0.000000 3.725889 2.911959 3.724383 4.515468 2.591754 0.000000 2.724103 2.799021 2.719864 3.972560 3.847805 1.351953 0.000000 1.809956 1.807769 1.809234 5.184200 5.004385 2.421308 1.492550 0.000000 3.193347 4.096529 3.184005 2.700831 4.443014 2.417623 1.385606 2.485021 0.000000 4.464620 5.170309 4.455036 1.720092 3.977881 2.795377 2.378474 3.749939 1.390507 0.000000 5.158619 5.247026 5.151355 2.700534 2.706083 2.417673 2.728806 4.221181 2.405210 1.390527 0.000000 4.806275 4.254778 4.802331 3.972351 1.715619 1.351958 2.297621 3.653725 2.728734 2.378451 1.385620 0.000000 3.017896 4.500280 3.006836 2.856274 5.528105 3.397045 2.163730 2.714998 1.085666 2.153441 3.392338 3.814289 0.000000 6.199636 6.276788 6.191865 2.868607 2.883524 3.392143 3.814165 5.306313 3.397064 2.161031 1.085694 2.156352 4.301221 0.000000 0.5752573 0.3515328 0.2506019 -14.04492 -10.08497 -10.02443 -10.01272 -10.00298 -9.96215 -9.95927 -9.22841 -9.21352 -9.21213 -9.21195 -9.20262 -7.05400 -7.04038 -7.03937 -7.03906 -7.03852 -7.03834 -7.02961 -7.02567 -7.02431 -7.02369 -7.02350 -7.02346 -7.02328 -7.01399 -7.01354 -0.94469 -0.89262 -0.86546 -0.83065 -0.78235 -0.77670 -0.75840 -0.73683 -0.65739 -0.60047 -0.56622 -0.51578 -0.50739 -0.47198 -0.45891 -0.44414 -0.43522 -0.42230 -0.41624 -0.39342 -0.36912 -0.33685 -0.31725 -0.31370 -0.31330 -0.30429 -0.29664 -0.28712 -0.28182 -0.27757 -0.26831 -0.25995 -0.25269 -0.11167 -0.09521 -0.07179 -0.04597 -0.02483 -0.01670 0.02309 0.06148 0.10729 0.11762 0.12910 0.14657 0.17980 0.19599 0.23099 0.24366 0.27764 0.28291 0.29342 0.30684 0.30763 0.32648 0.34194 0.34477 0.35127 0.36862 0.37905 0.38756 0.40566 0.41980 0.45055 0.47423 0.51746 0.53017 0.54514 0.56225 0.57173 0.58437 0.60287 0.61778 0.62237 0.63293 0.65014 0.67148 0.67423 0.68423 0.69562 0.69840 0.72978 0.74370 0.74925 0.77001 0.77515 0.79647 0.84723 0.88691 0.92944 0.93839 0.95211 0.99423 1.00438 1.08006 1.09508 1.14962 1.24659 1.31495 1.42237 5.82949 5.84883 5.84997 5.85326 5.86016 5.86079 5.87078 5.87144 5.87265 5.88060 5.88305 5.88756 5.88964 5.90708 5.91356 8.59069 8.70265 8.75467 8.82065 8.89051 22.24920 22.43704 22.46260 22.54898 22.62371 22.71231 31.49535 217.46950 217.59039 217.64918 217.73310 217.81888 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 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-0.00546 -0.00389 -0.00608 -0.02563 0.00015 -0.00438 0.00146 0.01276 -0.00029 -0.02279 -0.05112 -0.02930 -0.02826 0.09793 -0.00055 -0.02797 -0.02020 0.00056 0.06137 -0.12661 0.00007 0.00000 0.01748 -0.00201 -0.03124 0.01052 -0.00456 -0.00024 0.02921 -0.00020 0.00046 -0.00018 0.08094 0.00007 0.00024 -0.01417 -0.05554 -0.31416 -0.00027 -0.03714 0.00073 -0.40297 -0.59875 0.01090 0.09175 -0.19342 -0.29715 0.00349 -1.29586 -0.48137 -0.01759 2.27274 -0.37467 0.06331 -0.33640 -1.62607 -0.03069 1.17104 -0.15444 -0.02692 -1.31444 -0.45598 -0.01172 -1.14262 0.20170 0.87509 1.45224 3.07265 -0.04072 1.25012 -0.00350 -1.07487 0.08756 0.00779 -0.00265 -1.21935 -0.00484 0.06879 -0.00168 0.58178 0.72314 0.00376 -0.31770 0.00479 -0.20599 -0.91446 0.58859 -0.04447 -0.82486 1.36180 0.38649 0.00396 2.16825 0.04110 -1.23019 0.38278 0.55551 3.93044 2.10213 1.87821 -0.00013 -0.02047 -0.00048 0.00054 -0.08316 0.02534 -0.01360 -0.08011 -0.05611 -0.07189 -0.00087 0.02357 0.00011 -0.05735 0.02511 -0.15660 -0.00177 -0.02948 -0.37367 -0.12597 -0.08426 0.14541 -0.03865 -0.13655 -0.04473 0.08561 0.05660 -0.02982 -0.00039 -0.00348 -0.07756 -0.02342 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S 0.74387 1.22397 0.97478 1.01096 1.09308 0.90570 1.80064 1.79831 1.78847 0.22725 0.22751 0.22851 0.89923 0.86875 0.74174 0.89356 0.82585 0.60123 0.74387 1.22396 0.97504 1.01026 1.09871 0.89383 1.79796 1.78571 1.80347 0.22737 0.22881 0.22697 0.86677 0.70561 0.93597 0.83192 0.52930 0.93154 0.74387 1.22397 0.97478 1.01095 1.09311 0.90566 1.80075 1.79815 1.78853 0.22723 0.22752 0.22850 0.90078 0.86675 0.74247 0.89512 0.82276 0.60218 0.74383 1.22402 0.97470 1.00943 1.09428 0.92277 1.79760 1.78883 1.80208 0.22705 0.22773 0.22734 0.86562 0.75447 0.91521 0.80782 0.63232 0.94382 0.74383 1.22401 0.97475 1.00931 1.09687 0.91063 1.80098 1.78581 1.80176 0.22672 0.22792 0.22737 0.90920 0.71658 0.91107 0.86521 0.56451 0.94034 1.15974 0.83027 0.89089 0.73893 0.99425 1.09113 0.85023 -0.04386 0.14691 0.26394 1.17433 0.81403 0.76831 0.23862 0.88599 0.90383 0.80746 -0.29097 0.07236 0.21608 1.17462 0.81365 0.69389 1.15080 0.91116 0.78877 0.78061 0.21612 0.24203 0.15906 1.17428 0.81399 0.75236 0.48843 0.91422 0.95697 0.78609 -0.03032 0.18404 0.19979 1.17438 0.81398 0.76080 0.55914 0.92779 0.86208 0.81004 -0.03461 -0.06913 0.24360 1.17430 0.81403 0.75261 0.48672 0.96505 0.89568 0.79157 0.16107 -0.13719 0.20101 1.17433 0.81407 0.76521 0.55243 0.89797 0.86925 0.82748 0.15227 0.04162 0.23108 0.50915 0.19172 0.50865 0.20948 -2.4678 1.9388 0.0001 3.1383 -101.8292 -104.9007 -103.1898 0.9789 0.0006 -0.0028 1.4774 -1.5941 0.1168 0.9789 0.0006 -0.0028 -95.8455 3.6541 0.0761 -18.4697 -6.0807 0.0406 -20.3315 -0.4254 -0.0006 0.0041 -2990.0243 -1656.2949 -412.3891 -10.5307 0.0270 -6.9393 0.0039 -0.0163 -0.0175 -772.8384 -571.9387 -352.0239 0.0477 -0.1025 8.9792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.3358999999999 AuxInfo=1/0/N:9,11,10,7,12,8,4,5,1,2,3,6/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,12.2/rA:14ClClClClClN2C3CC3C3C3C3HH/rB:;;;;;s6;s1s2s3s7;s7;s4s9;s10;s5s6s11;s9;s11;/rC:;;;;;;;;;;;;;; 0.000000 3.021664 0.000000 3.031611 3.021570 0.000000 5.700768 6.895086 5.697863 0.000000 6.384845 5.180034 6.389209 5.551383 0.000000 3.812004 2.931106 3.815042 4.603459 2.705277 0.000000 2.785065 2.815205 2.785308 4.086264 3.975011 1.356386 0.000000 1.880125 1.834662 1.880058 5.325342 5.167335 2.474472 1.529644 0.000000 3.232316 4.150065 3.229831 2.784841 4.574562 2.436420 1.417414 2.542460 0.000000 4.513537 5.213660 4.512320 1.807661 4.068170 2.795800 2.409055 3.815935 1.407461 0.000000 5.248134 5.299497 5.249151 2.781951 2.776282 2.438532 2.785163 4.314668 2.455896 1.409824 0.000000 4.878062 4.257693 4.880860 4.069527 1.817123 1.339917 2.312760 3.705571 2.757548 2.390579 1.411524 0.000000 3.031071 4.560287 3.025582 2.942601 5.665407 3.419606 2.192477 2.759849 1.091435 2.187632 3.451610 3.848607 0.000000 6.292097 6.329813 6.293229 2.946953 2.922712 3.418526 3.875896 5.405132 3.454808 2.195549 1.091273 2.193530 4.370553 0.000000 0.5402796 0.3386812 0.2399468 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= 156 156 157 157 157 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 4656 NPrTT= 21574 LenC2= 3882 LenP2D= 11969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.46D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 156 156 156 156 156 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -2583.85605647054 -2583.83740151661 0.018654953929 -2583.99612353320 -0.158722016591 -2583.97809414323 0.018029389968 -2584.03090627352 -0.052812130285 -2584.04793456001 -0.017028286494 -2584.04862853212 -0.000693972114 -2584.04866689517 -0.000038363044 -2584.04867888226 -0.000011987095 -2584.04893757315 -0.000258690889 -2584.04893774610 -0.000000172953 -2584.04893760538 0.000000140721 -2584.04893796519 -0.000000359802 -2584.04893798539 -0.000000020201 -2584.04893798643 -0.000000001047 -2584.04893798647 -0.000000000037 -2584.04893798645 0.000000000022 -2584.04893798647 -0.000000000018 -2584.04893799 18 2.577230703041e+03 -8.510011440947e+03 2.156940834869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884429. IVT= 101234 IEndB= 101234 NGot= 939524096 MDV= 847885648 LenX= 847885648 LenY= 847858311 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.70892698e-01 7.62799227e-01 4.04940846e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 17 17 7 6 6 6 6 6 6 1 1 0.004549658 0.018422573 0.025391879 0.001233828 -0.024312950 -0.000326212 0.004912720 0.018385273 -0.025453347 -0.021902701 0.032817234 0.000021566 -0.022486739 -0.038682041 -0.000023825 -0.003075424 0.001604112 0.000028370 0.003022120 -0.019644311 0.000151131 0.011964242 -0.007931116 0.000119340 0.000644045 0.019968655 0.000120724 0.012857804 -0.016631300 -0.000046176 -0.020724918 0.000204609 -0.000000711 0.030527268 0.013037370 0.000042570 0.003368265 0.003369686 -0.000019897 -0.004890168 -0.000607794 -0.000005413 0.038682041 0.014799414 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2584.06497825332 -2584.06499191311 -0.000013659795 -2584.06498995650 0.000001956619 -2584.06499643741 -0.000006480911 -2584.06499657774 -0.000000140339 -2584.06499661469 -0.000000036944 -2584.06499661748 -0.000000002791 -2584.06499661753 -0.000000000046 -2584.06499661757 -0.000000000045 -2584.06499661756 0.000000000011 -2584.06499662 10 2.576323623309e+03 -8.451274643292e+03 2.128105409085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884429. IVT= 101234 IEndB= 101234 NGot= 939524096 MDV= 847885648 LenX= 847885648 LenY= 847858311 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= 13530 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 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 -100.744544 -100.734944 -100.734911 -100.733946 -100.728288 -14.054490 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S 0.74388 1.22396 0.97496 1.01114 1.09526 0.91186 1.80119 1.79729 1.78792 0.22742 0.22781 0.22883 0.90352 0.85316 0.73098 0.92023 0.83151 0.63231 0.74388 1.22395 0.97518 1.01030 1.10241 0.90005 1.79940 1.78387 1.80311 0.22724 0.22899 0.22698 0.88491 0.68132 0.93144 0.85969 0.52941 0.92685 0.74388 1.22396 0.97496 1.01114 1.09526 0.91183 1.80119 1.79717 1.78803 0.22742 0.22782 0.22882 0.90362 0.85165 0.73244 0.92026 0.82936 0.63442 0.74385 1.22399 0.97496 1.00980 1.09518 0.92744 1.79695 1.78788 1.80232 0.22746 0.22825 0.22761 0.85282 0.73665 0.91487 0.82772 0.66216 0.96140 0.74386 1.22398 0.97502 1.00978 1.09657 0.91799 1.79965 1.78544 1.80197 0.22725 0.22851 0.22770 0.88704 0.70440 0.90961 0.87455 0.61773 0.96154 1.15967 0.83036 0.88555 0.72668 1.00195 1.09479 0.85459 -0.05977 0.14363 0.26691 1.17440 0.81410 0.76691 0.28546 0.87140 0.88828 0.80293 -0.26456 0.08206 0.21918 1.17483 0.81365 0.70080 1.12290 0.88212 0.76060 0.74284 0.17273 0.21743 0.17262 1.17435 0.81403 0.75481 0.51053 0.90353 0.94980 0.77238 -0.03727 0.17736 0.20319 1.17452 0.81399 0.75831 0.59586 0.90427 0.82863 0.79959 -0.04225 -0.05958 0.24559 1.17436 0.81406 0.75574 0.51114 0.96312 0.88059 0.77756 0.16218 -0.13831 0.20523 1.17443 0.81413 0.75802 0.59506 0.88742 0.83151 0.81543 0.14255 0.04973 0.22754 0.50509 0.19539 0.50438 0.20765 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl N C C C C C C H H 0.096776 0.161018 0.096781 -0.001312 0.007400 0.095640 0.359847 -0.760514 -0.222687 -0.018933 -0.105673 -0.295831 0.299514 0.287974 0.00000 -7.80845627e-01 7.14355513e-01 2.33148751e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9847 1.8157 0.0006 2.6900 -102.5921 -106.0611 -103.7487 0.2547 -0.0040 -0.0001 1.5419 -1.9271 0.3853 0.2547 -0.0040 -0.0001 -93.8153 3.5378 0.0219 -13.3290 -7.8597 0.0030 -19.3613 -0.4446 -0.0240 0.0113 -3093.6848 -1764.5391 -435.7900 -26.4237 0.6174 -24.6295 -0.2875 0.7875 -0.3025 -810.5389 -595.4351 -373.3491 -0.0611 0.1203 5.4834 0 -2584.0649966 4.517E-9 2.356E-4 1.1463516,-1.4327801,0.2864286,0.1893957,-0.0030076,-0.0000516 C01 [X(C6H2Cl5N1)] -0.7808456 0.7143555 0.0002331 @ -0.000024821 -0.000046630 0.000007781 -0.000258697 0.000378104 0.000000608 -0.000026064 -0.000040369 -0.000012800 0.000229762 -0.000285538 0.000000456 0.000069994 0.000081467 0.000001832 -0.000381052 -0.000318898 0.000001140 0.000577854 0.000679843 0.000005996 -0.000052489 -0.000434372 0.000002541 -0.000034670 -0.000449885 -0.000005632 -0.000433610 0.000386804 -0.000000620 0.000116083 0.000157431 0.000001844 0.000318483 -0.000204629 -0.000006033 -0.000070108 0.000089181 0.000001079 -0.000030664 0.000007490 0.000001809 263.3358999999999 AuxInfo=1/0/N:9,11,10,7,12,8,4,5,1,2,3,6/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,12.2/rA:14ClClClClClN2C3CC3C3C3C3HH/rB:;;;;;s6;s1s2s3s7;s7;s4s9;s10;s5s6s11;s9;s11;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000070788 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H2Cl5N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.3358999999999 0 1 AuxInfo=1/0/N:9,11,10,7,12,8,4,5,1,2,3,6/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,12.2/rA:14ClClClClClN2C3CC3C3C3C3HH/rB:;;;;;s6;s1s2s3s7;s7;s4s9;s10;s5s6s11;s9;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7947.inp" -scrdir="/scratch/" chk=000070788-Freq.chk nprocshared=8 mem=31GB #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 000070788 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 35 14 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 2 0 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 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| 0.000660 0.000238 0.012623 0.004020 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.964408e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1162.7805896876 164 356 164 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.3358999999999 AuxInfo=1/0/N:9,11,10,7,12,8,4,5,1,2,3,6/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,12.2/rA:14ClClClClClN2C3CC3C3C3C3HH/rB:;;;;;s6;s1s2s3s7;s7;s4s9;s10;s5s6s11;s9;s11;/rC:;;;;;;;;;;;;;; 0.000000 3.021664 0.000000 3.031611 3.021570 0.000000 5.700769 6.895087 5.697864 0.000000 6.384845 5.180034 6.389209 5.551383 0.000000 3.812004 2.931107 3.815042 4.603459 2.705277 0.000000 2.785064 2.815205 2.785308 4.086264 3.975011 1.356387 0.000000 1.880125 1.834663 1.880057 5.325342 5.167335 2.474473 1.529644 0.000000 3.232316 4.150066 3.229831 2.784841 4.574562 2.436421 1.417414 2.542460 0.000000 4.513536 5.213661 4.512321 1.807662 4.068170 2.795801 2.409056 3.815934 1.407461 0.000000 5.248133 5.299497 5.249151 2.781952 2.776282 2.438531 2.785163 4.314667 2.455896 1.409824 0.000000 4.878061 4.257693 4.880860 4.069527 1.817124 1.339916 2.312760 3.705570 2.757547 2.390579 1.411524 0.000000 3.031070 4.560286 3.025582 2.942602 5.665407 3.419606 2.192477 2.759848 1.091435 2.187632 3.451610 3.848607 0.000000 6.292097 6.329813 6.293230 2.946953 2.922711 3.418526 3.875896 5.405131 3.454808 2.195549 1.091273 2.193531 4.370553 0.000000 C6H2Cl5N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.3358999999999 AuxInfo=1/0/N:9,11,10,7,12,8,4,5,1,2,3,6/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,12.2/rA:14ClClClClClN2C3CC3C3C3C3HH/rB:;;;;;s6;s1s2s3s7;s7;s4s9;s10;s5s6s11;s9;s11;/rC:;;;;;;;;;;;;;; 0.5402795 0.3386811 0.2399468 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= 4656 NPrTT= 21574 LenC2= 3882 LenP2D= 11969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.46D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 156 156 156 156 156 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -2583.88344532040 -2583.62895833226 0.254486988146 -2583.92814478671 -0.299186454450 -2583.98013950625 -0.051994719543 -2584.05745854886 -0.077319042611 -2584.06286699860 -0.005408449740 -2584.06462633230 -0.001759333695 -2584.06474518933 -0.000118857028 -2584.06478147856 -0.000036289232 -2584.06478232407 -0.000000845510 -2584.06498903639 -0.000206712327 -2584.06498933598 -0.000000299581 -2584.06498917966 0.000000156320 -2584.06498943197 -0.000000252310 -2584.06498943487 -0.000000002905 -2584.06498943547 -0.000000000601 -2584.06498943551 -0.000000000039 -2584.06498943556 -0.000000000053 -2584.06498944 18 2.576323596540e+03 -8.451274472227e+03 2.128105296563e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885017. IVT= 101822 IEndB= 101822 NGot= 4160749568 MDV= 4069110532 LenX= 4069110532 LenY= 4069083195 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= 13530 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 4160749260 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93787858. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.43D-14 2.22D-09 XBig12= 3.15D+02 7.58D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.43D-14 2.22D-09 XBig12= 7.16D+01 1.51D+00. 42 vectors produced by pass 2 Test12= 1.43D-14 2.22D-09 XBig12= 7.51D-01 1.40D-01. 42 vectors produced by pass 3 Test12= 1.43D-14 2.22D-09 XBig12= 2.43D-03 7.08D-03. 42 vectors produced by pass 4 Test12= 1.43D-14 2.22D-09 XBig12= 9.15D-07 1.36D-04. 17 vectors produced by pass 5 Test12= 1.43D-14 2.22D-09 XBig12= 3.66D-10 3.26D-06. 3 vectors produced by pass 6 Test12= 1.43D-14 2.22D-09 XBig12= 1.32D-13 4.69D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 230 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.781 1.352 149.486 0.003 -0.001 71.599 243.009 3.089 309.296 0.007 -0.003 129.790 (Enter /mnt/data/applications/G09/g09/l716.exe) PT359S Fri Jun 9 01:55:23 2017 -100.74455 -100.73495 -100.73491 -100.73394 -100.72829 -14.05449 -10.09786 -10.03505 -10.02305 -10.01617 -9.97336 -9.97070 -9.22345 -9.21358 -9.21354 -9.21261 -9.20721 -7.04955 -7.04022 -7.04018 -7.03969 -7.03546 -7.03475 -7.03322 -7.02535 -7.02531 -7.02513 -7.02509 -7.02423 -7.02361 -7.01945 -7.01845 -0.94273 -0.87153 -0.84280 -0.80812 -0.77778 -0.77382 -0.75648 -0.73460 -0.65668 -0.60292 -0.56971 -0.51040 -0.50450 -0.46870 -0.45207 -0.43792 -0.43084 -0.41601 -0.41064 -0.39436 -0.35821 -0.33070 -0.31667 -0.31149 -0.30951 -0.30313 -0.29335 -0.28965 -0.28954 -0.28095 -0.27717 -0.26342 -0.25946 -0.12393 -0.10450 -0.10113 -0.06453 -0.05778 -0.03993 -0.01628 0.04603 0.09825 0.10955 0.12331 0.12856 0.17548 0.18747 0.23048 0.23689 0.27581 0.28420 0.28705 0.29542 0.30404 0.32076 0.33972 0.34148 0.34386 0.35654 0.37284 0.37574 0.39363 0.41235 0.44104 0.47302 0.50196 0.52187 0.54082 0.54707 0.56005 0.58202 0.58727 0.61401 0.61418 0.63190 0.64983 0.67114 0.67196 0.68451 0.69151 0.70101 0.72620 0.74357 0.74621 0.76924 0.77558 0.79745 0.83869 0.87509 0.91929 0.92130 0.93513 0.97811 0.99120 1.06222 1.08237 1.13215 1.23142 1.30132 1.40889 5.82987 5.84061 5.84261 5.85360 5.86102 5.86236 5.86664 5.87609 5.87706 5.87970 5.88571 5.88583 5.88907 5.89811 5.90523 8.56677 8.67389 8.71704 8.77275 8.84057 22.23835 22.42586 22.44565 22.51881 22.60031 22.68074 31.48426 217.44041 217.55180 217.60177 217.67232 217.75343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl N C C C C C C H H 0.096778 0.161009 0.096784 -0.001324 0.007389 0.095666 0.359805 -0.760496 -0.222701 -0.018917 -0.105664 -0.295824 0.299521 0.287975 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl Cl N C C C C C C 0.096778 0.161009 0.096784 -0.001324 0.007389 0.095666 0.359805 -0.760496 0.076819 -0.018917 0.182311 -0.295824 0.00000 7.68358741e-01 -7.27743043e-01 -5.03166657e-04 1.39781112e+02 1.35241319e+00 1.49486328e+02 3.13083654e-03 -1.34037943e-03 7.15985977e+01 -8.8290 -4.7339 0.0015 0.0026 0.0044 6.6941 6.9724 78.2869 107.1652 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 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 -6.8445 78.2810 107.1647 145.9291 155.9616 190.9758 193.1170 219.9916 243.2538 279.2449 292.8155 361.3832 391.7597 406.8074 447.7829 536.2415 563.5107 658.6535 679.8231 735.3382 752.6450 786.0859 868.7195 883.0854 927.0631 940.3863 1088.5128 1154.0806 1215.7605 1328.6823 1356.3918 1381.1656 1528.3313 1555.8770 3192.6661 3198.3290 28.2115 16.8568 25.2230 6.4241 34.0502 28.2802 6.8368 13.7598 17.2477 26.7358 12.8918 29.5119 13.9959 9.3720 8.3005 6.1076 7.2973 11.0880 6.1717 11.4586 4.1616 11.8993 1.4964 1.4841 8.1517 8.0110 1.5526 1.9668 4.2603 5.7180 3.9281 3.6923 6.2640 9.6690 1.0942 1.0953 0.0008 0.0609 0.1707 0.0806 0.4880 0.6077 0.1502 0.3923 0.6013 1.2283 0.6513 2.2708 1.2656 0.9138 0.9806 1.0348 1.3653 2.8341 1.6805 3.6505 1.3889 4.3322 0.6654 0.6819 4.1278 4.1740 1.0838 1.5434 3.7101 5.9476 4.2580 4.1499 8.6206 13.7906 6.5716 6.6012 0.2129 0.1161 0.5096 0.2045 0.0499 0.7816 2.2640 1.5721 1.7461 0.2749 0.0039 1.7058 8.1355 5.3398 14.0709 18.6047 50.4162 87.8076 52.4017 209.2463 83.4804 0.1322 20.9558 1.1012 12.4375 1.3180 21.6746 50.5325 84.3291 49.3461 70.0597 3.4618 179.0890 131.0578 2.9637 2.4178 17 17 17 17 17 7 6 6 6 6 6 6 1 1 -0.06 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