Gaussian 09 GINC-KIMIK2124 CBGUSER 000060207 EM64L-G09RevD.01 26-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 249.8637 0 1 AuxInfo=1/0/N:11,9,12,10,8,4,1,2,3,7,6,5/E:(8,9)/CRV:1.3,2.3,3.3,10.1/rA:14ClClClClOOO1CC3CC3C3HH/rB:;;;;;;s5s6;s1s8;s2s3s8;s4s9;s5s7s11;s10;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20876.inp" -scrdir="/scratch/" chk=000060207.chk nprocshared=8 mem=31GB #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 000060207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 16 16 16 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 0 0 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 5 6 6 7 8 8 9 10 11 9 10 10 11 8 12 8 14 12 9 10 11 13 12 1.7016 1.7766 1.7767 1.6871 1.4412 1.3675 1.4232 0.9716 1.2186 1.4821 1.5239 1.3254 1.0944 1.4642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 8 8 5 5 5 6 6 9 1 1 8 2 2 2 3 3 8 4 4 9 5 5 7 5 6 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 14 6 9 10 9 10 10 8 11 11 3 8 13 8 13 13 9 12 12 7 11 11 110.1811 108.5513 110.8245 102.6908 108.0125 112.2349 108.7662 114.1156 121.5502 126.7002 111.7462 110.111 110.1314 108.3407 110.1353 106.3149 111.725 129.9949 122.9605 107.0421 125.5085 108.3347 126.1566 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 12 12 12 8 8 14 14 14 5 5 6 6 10 10 5 5 5 6 6 6 9 9 9 1 1 8 8 4 4 9 9 5 5 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 12 12 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 6 9 10 7 11 5 9 10 1 11 1 11 1 11 2 3 13 2 3 13 2 3 13 4 12 4 12 5 7 5 7 120.7525 0.7099 -120.1953 179.5839 -0.5601 87.3876 -158.4442 -31.2093 178.7282 -0.6336 59.6671 -119.6948 -64.651 115.9872 54.3159 -67.3156 174.7687 174.667 53.0355 -64.8803 -59.1785 179.19 61.2743 0.4342 -179.0003 179.756 0.3215 -179.3401 0.5147 0.1435 179.9984 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 78 100 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= 4278 NPrTT= 20354 LenC2= 3720 LenP2D= 11904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.69D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00508 0.00881 0.01265 0.01654 0.01896 0.02339 0.04802 0.05364 0.06146 0.07249 0.07675 0.11866 0.14548 0.15087 0.16549 0.19948 0.20895 0.23833 0.24568 0.25000 0.25029 0.25616 0.26321 0.28872 0.30266 0.32801 0.33599 0.34362 0.34737 0.36242 0.38243 0.41246 0.45084 0.53206 0.60038 0.96494 RFO step: Lambda=-8.14415238D-07. 1 2 0.00053972 0.00000052 0.00000106 0.00000100 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 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 D27 D28 D29 D30 D31 3.34114 3.48757 3.53945 3.33546 2.82535 2.71428 2.69478 1.88253 2.32735 2.88103 2.93390 2.56024 2.07510 2.83067 1.90765 1.90490 1.93726 1.81161 1.89658 1.88687 1.93414 1.99426 2.11211 2.24828 1.92229 1.93745 1.95889 1.87769 1.90771 1.84761 1.93123 2.24004 2.12402 1.91911 2.14461 1.86298 2.27558 1.97799 -0.04516 -2.17407 -3.11048 0.03678 1.12137 3.09745 -0.98774 -3.13499 0.03797 1.08980 -2.02042 -1.07243 2.10053 1.01874 -1.13870 3.11646 -3.13143 0.99432 -1.03371 -0.99477 3.13098 1.10295 0.01149 -3.12394 3.11858 -0.01685 3.13496 -0.00038 -0.01231 3.13553 0.00010 0.00019 -0.00003 0.00009 -0.00031 0.00020 0.00022 0.00015 0.00008 0.00011 0.00009 0.00014 0.00001 0.00008 0.00005 -0.00006 0.00000 0.00008 0.00000 -0.00005 0.00002 -0.00005 0.00006 -0.00001 -0.00005 0.00004 -0.00006 0.00003 -0.00001 0.00006 -0.00005 0.00000 0.00003 -0.00003 -0.00004 -0.00004 0.00008 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00006 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00004 0.00004 0.00000 0.00005 0.00005 0.00001 -0.00004 -0.00004 -0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00045 -0.00018 -0.00066 -0.00059 -0.00069 -0.00012 0.00071 -0.00003 0.00013 -0.00018 0.00045 0.00032 0.00007 0.00011 0.00012 -0.00014 0.00001 0.00020 0.00036 -0.00033 -0.00018 -0.00003 0.00028 -0.00020 -0.00009 0.00009 -0.00028 0.00011 0.00041 0.00020 -0.00052 0.00002 0.00018 -0.00020 0.00002 0.00000 0.00000 0.00039 0.00066 0.00040 -0.00022 -0.00069 0.00199 0.00205 0.00165 -0.00052 -0.00038 -0.00048 -0.00035 0.00003 0.00016 -0.00011 -0.00033 -0.00052 0.00002 -0.00019 -0.00038 -0.00058 -0.00079 -0.00098 0.00018 0.00011 0.00004 -0.00003 0.00039 -0.00013 0.00046 -0.00007 0.00028 0.00070 -0.00008 0.00038 -0.00098 0.00075 0.00054 0.00029 -0.00004 0.00023 -0.00006 0.00010 -0.00001 0.00006 -0.00015 -0.00052 0.00023 0.00048 0.00033 -0.00045 -0.00040 -0.00012 0.00030 0.00000 -0.00031 0.00014 -0.00026 -0.00001 -0.00025 0.00056 -0.00011 -0.00011 0.00004 0.00007 -0.00032 -0.00010 0.00042 -0.00048 -0.00033 -0.00062 0.00011 0.00020 -0.00160 -0.00116 -0.00190 0.00022 0.00035 -0.00008 0.00004 0.00087 0.00100 0.00126 0.00145 0.00098 0.00151 0.00170 0.00123 0.00051 0.00070 0.00024 -0.00011 -0.00009 -0.00024 -0.00022 0.00004 0.00014 0.00002 0.00012 -0.00018 0.00052 -0.00074 -0.00021 -0.00167 0.00063 0.00126 0.00026 0.00010 0.00005 0.00039 0.00042 0.00005 0.00017 -0.00004 -0.00067 0.00025 0.00068 0.00069 -0.00078 -0.00059 -0.00015 0.00058 -0.00019 -0.00040 0.00022 -0.00054 0.00010 0.00016 0.00076 -0.00063 -0.00010 0.00022 -0.00013 -0.00031 -0.00010 0.00041 -0.00010 0.00033 -0.00022 -0.00011 -0.00049 0.00039 0.00089 -0.00025 -0.00030 -0.00004 -0.00056 -0.00030 0.00090 0.00116 0.00114 0.00112 0.00047 0.00153 0.00151 0.00086 -0.00007 -0.00009 -0.00074 0.00008 0.00002 -0.00019 -0.00024 0.00043 0.00001 0.00048 0.00005 3.34096 3.48810 3.53871 3.33525 2.82368 2.71491 2.69604 1.88279 2.32744 2.88108 2.93429 2.56066 2.07515 2.83084 1.90761 1.90423 1.93750 1.81229 1.89727 1.88608 1.93355 1.99411 2.11269 2.24809 1.92188 1.93767 1.95835 1.87779 1.90786 1.84837 1.93060 2.23994 2.12424 1.91899 2.14430 1.86288 2.27599 1.97789 -0.04483 -2.17428 -3.11059 0.03628 1.12175 3.09834 -0.98799 -3.13529 0.03794 1.08924 -2.02072 -1.07153 2.10169 1.01988 -1.13758 3.11692 -3.12990 0.99583 -1.03285 -0.99484 3.13088 1.10220 0.01157 -3.12391 3.11838 -0.01710 3.13539 -0.00037 -0.01183 3.13558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000306 0.000076 0.001981 0.000540 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.022592e-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 5 6 6 7 8 8 9 10 11 9 10 10 11 8 12 8 14 12 9 10 11 13 12 1.7681 1.8455 1.873 1.7651 1.4951 1.4363 1.426 0.9962 1.2316 1.5246 1.5526 1.3548 1.0981 1.4979 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 8 8 5 5 5 6 6 9 1 1 8 2 2 2 3 3 8 4 4 9 5 5 7 5 6 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 14 6 9 10 9 10 10 8 11 11 3 8 13 8 13 13 9 12 12 7 11 11 109.3001 109.1427 110.9966 103.7977 108.666 108.1095 110.818 114.2626 121.0147 128.8172 110.1389 111.0078 112.2363 107.584 109.3036 105.8601 110.6514 128.3447 121.6973 109.957 122.8768 106.7411 130.3811 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 12 12 12 8 8 14 14 14 5 5 6 6 10 10 5 5 5 6 6 6 9 9 9 1 1 8 8 4 4 9 5 5 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 8 8 8 12 12 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 6 9 10 7 11 5 9 10 1 11 1 11 1 11 2 3 13 2 3 13 2 3 13 4 12 4 12 5 7 5 113.3305 -2.5877 -124.565 -178.2175 2.1072 64.2496 177.4709 -56.5933 -179.6217 2.1757 62.4412 -115.7614 -61.4457 120.3517 58.3694 -65.2427 178.5598 -179.4175 56.9704 -59.2271 -56.9961 179.3918 63.1943 0.6585 -178.9885 178.6813 -0.9657 179.6201 -0.0219 -0.7053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.8637 AuxInfo=1/0/N:11,9,12,10,8,4,1,2,3,7,6,5/E:(8,9)/CRV:1.3,2.3,3.3,10.1/rA:14ClClClClOOO1CC3CC3C3HH/rB:;;;;;;s5s6;s1s8;s2s3s8;s4s9;s5s7s11;s10;s6;/rC:;;;;;;;;;;;;;; 0.000000 4.051260 0.000000 4.980181 2.912646 0.000000 3.427430 4.787906 6.510688 0.000000 3.922722 2.941986 3.091933 3.908093 0.000000 3.222240 3.974788 2.936078 4.903013 2.358207 0.000000 5.039257 4.217458 5.254995 3.131024 2.300183 4.412122 0.000000 2.780544 2.709609 2.709779 3.984867 1.441245 1.423210 3.480722 0.000000 1.701621 3.132497 4.079039 2.734486 2.283069 2.412173 3.417664 1.482114 0.000000 3.358715 1.776575 1.776699 4.981157 2.399517 2.396493 4.435170 1.523879 2.522792 0.000000 2.710668 3.524836 4.860288 1.687148 2.296506 3.341615 2.394646 2.325685 1.325364 3.418858 0.000000 3.914257 3.411664 4.373763 2.771023 1.367533 3.318848 1.218564 2.303745 2.244574 3.362065 1.464244 0.000000 3.055954 2.361653 2.333814 5.379369 3.365434 2.717204 5.355451 2.180463 2.822294 1.094360 3.949850 4.217356 0.000000 3.966517 4.065467 2.305499 5.774179 2.754775 0.971634 4.976214 1.962018 3.215585 2.365748 4.154385 3.941831 2.668390 0.000000 0.8358122 0.4248218 0.3711323 -18.82131 -18.78962 -10.08656 -10.06341 -10.05338 -10.01527 -10.00784 -9.24386 -9.23721 -9.23482 -9.22390 -7.06950 -7.06324 -7.06063 -7.05594 -7.05466 -7.05012 -7.04910 -7.04769 -7.04719 -7.04549 -7.03559 -7.03493 -1.08836 -1.01877 -0.98538 -0.89515 -0.88933 -0.85020 -0.80370 -0.76256 -0.72392 -0.63476 -0.59532 -0.58039 -0.54416 -0.51282 -0.47980 -0.46960 -0.45967 -0.44224 -0.43330 -0.40219 -0.38874 -0.37638 -0.35992 -0.34463 -0.33846 -0.32286 -0.31907 -0.31525 -0.30720 -0.30266 -0.29617 -0.29109 -0.26403 -0.25828 -0.12409 -0.06487 -0.04097 -0.03617 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 0.74384 1.22400 0.97503 1.00862 1.10059 0.91176 1.80394 1.78253 1.80171 0.22638 0.22821 0.22704 0.94819 0.67497 0.91411 0.91900 0.49593 0.91095 0.74385 1.22400 0.97449 1.01104 1.09428 0.90583 1.80084 1.80016 1.78684 0.22705 0.22704 0.22841 0.90359 0.89627 0.72371 0.87662 0.85532 0.58996 0.74385 1.22399 0.97462 1.01067 1.09373 0.91159 1.78986 1.79816 1.79992 0.22804 0.22723 0.22704 0.76331 0.87073 0.89246 0.65211 0.80212 0.85891 0.74384 1.22400 0.97500 1.00859 1.10497 0.89973 1.78395 1.80343 1.80078 0.22808 0.22622 0.22709 0.69371 0.94404 0.90262 0.51682 0.89290 0.89066 1.13236 0.85922 0.95541 0.87400 1.07528 1.09836 1.27470 0.19124 0.25029 0.43705 1.13231 0.85940 0.94873 0.90074 1.08322 1.29536 1.08214 0.24112 0.47538 0.33392 1.13253 0.85911 0.98331 0.84021 1.20342 1.15484 1.02230 0.35015 0.26286 0.35220 1.17445 0.81388 0.76182 0.35572 0.91120 0.77138 0.81704 -0.00301 0.06317 0.07262 1.17426 0.81388 0.74652 0.56145 0.93591 0.82785 0.87101 0.00030 -0.08407 0.20065 1.17442 0.81388 0.72524 0.88951 0.83409 0.94068 0.82100 0.12459 0.30675 0.11737 1.17421 0.81395 0.74510 0.61399 0.85858 0.94094 0.85881 -0.05351 0.10286 0.22855 1.17445 0.81395 0.80391 0.14607 0.81339 0.92220 0.77714 0.09462 0.07317 0.13736 0.50463 0.11906 0.48646 0.15449 2.4455 3.7173 -0.7245 4.5082 -90.9196 -102.1144 -96.6128 -2.0396 2.6531 -0.8581 5.6293 -5.5654 -0.0639 -2.0396 2.6531 -0.8581 -16.4876 -22.6576 51.2976 3.6189 1.3679 27.1642 -8.9742 -20.2307 11.4653 -3.0144 -2106.7889 -995.4308 -581.2716 80.8970 64.5326 77.2409 -5.3552 32.0027 -3.3621 -543.8206 -441.2406 -263.6469 -7.1398 5.0554 37.6536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.8637 AuxInfo=1/0/N:11,9,12,10,8,4,1,2,3,7,6,5/E:(8,9)/CRV:1.3,2.3,3.3,10.1/rA:14ClClClClOOO1CC3CC3C3HH/rB:;;;;;;s5s6;s1s8;s2s3s8;s4s9;s5s7s11;s10;s6;/rC:;;;;;;;;;;;;;; 0.000000 4.107749 0.000000 5.138110 3.064731 0.000000 3.558168 5.047882 6.739446 0.000000 4.074385 3.136337 3.171387 4.042115 0.000000 3.243521 4.105363 3.083394 4.912385 2.407647 0.000000 5.232779 4.545560 5.406387 3.272149 2.345285 4.433847 0.000000 2.868474 2.825786 2.800197 4.095869 1.495108 1.426019 3.568422 0.000000 1.768055 3.247016 4.219018 2.813904 2.376327 2.389438 3.535415 1.524576 0.000000 3.419924 1.845545 1.872998 5.152891 2.476205 2.453088 4.595015 1.552552 2.584575 0.000000 2.822163 3.722489 5.004646 1.765052 2.355066 3.298391 2.480116 2.362663 1.354819 3.514620 0.000000 4.074995 3.697464 4.543953 2.852647 1.436337 3.345747 1.231580 2.391227 2.337663 3.514043 1.497928 0.000000 3.097254 2.415848 2.416214 5.560363 3.438107 2.723423 5.520406 2.195168 2.878452 1.098094 4.052695 4.368088 0.000000 4.168701 4.338201 2.561279 5.765864 2.632382 0.996191 4.801109 1.989374 3.266172 2.607363 4.085497 3.830201 2.963956 0.000000 0.7748547 0.3959665 0.3479261 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= 150 150 150 150 150 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 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= 4278 NPrTT= 20354 LenC2= 3692 LenP2D= 11730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.91D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 149 149 149 149 149 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -2256.53571049523 -2255.82281006964 0.712900425583 -2256.60836967903 -0.785559609390 -2256.70370501732 -0.095335338286 -2256.74297792227 -0.039272904948 -2256.74897560830 -0.005997686037 -2256.74968127026 -0.000705661953 -2256.74977548022 -0.000094209961 -2256.74978249122 -0.000007011006 -2256.74978421956 -0.000001728336 -2256.75002310440 -0.000238884844 -2256.75001702034 0.000006084060 -2256.75002406195 -0.000007041602 -2256.75002408297 -0.000000021028 -2256.75002415653 -0.000000073562 -2256.75002415968 -0.000000003149 -2256.75002415983 -0.000000000148 -2256.75002415986 -0.000000000033 -2256.75002415987 -0.000000000005 -2256.75002416 19 2.251090326607e+03 -7.726617652989e+03 2.029789595360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017019. IVT= 93770 IEndB= 93770 NGot= 4160749568 MDV= 4085667418 LenX= 4085667418 LenY= 4085642641 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.62119029e-01 1.46251525e+00 -2.85045332e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 17 8 8 8 6 6 6 6 6 1 1 0.003722930 0.038500697 -0.004162031 -0.009783583 -0.009054242 -0.033568802 0.035527941 -0.020122390 0.013663662 -0.036291220 0.008398034 -0.009979844 0.025670133 -0.029419345 0.012140124 -0.026476642 0.015213460 0.002418642 -0.011452949 -0.031156595 0.001598745 0.017600449 0.006654369 0.014586068 0.004978981 0.016453438 0.002973502 -0.005111867 0.021435708 -0.008081271 0.010014977 -0.010493748 0.004768408 -0.025336761 -0.002667796 -0.004338154 -0.002721568 0.004208225 0.000849253 0.019659178 -0.007949816 0.007131698 0.038500697 0.017404970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2256.77436245501 -2256.77437883143 -0.000016376423 -2256.77437585134 0.000002980089 -2256.77437974402 -0.000003892682 -2256.77437991752 -0.000000173494 -2256.77437993621 -0.000000018698 -2256.77437994047 -0.000000004255 -2256.77437994075 -0.000000000282 -2256.77437994080 -0.000000000055 -2256.77437994077 0.000000000033 -2256.77437994 10 2.249922720558e+03 -7.647016975314e+03 1.990928359874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017019. IVT= 93770 IEndB= 93770 NGot= 4160749568 MDV= 4085667418 LenX= 4085667418 LenY= 4085642641 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= 12246 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 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 -100.767245 -100.756085 -100.745038 -100.741774 -18.844219 -18.830418 -18.804253 -10.093043 -10.074617 -10.058735 -10.030409 -10.023447 -9.245859 -9.234686 -9.223576 -9.220412 -7.072152 -7.061269 -7.057937 -7.056797 -7.049823 -7.046929 -7.046585 -7.045480 -7.036061 -7.034660 -7.032410 -7.031621 -1.059423 -1.015360 -0.974558 -0.873105 -0.855341 -0.832380 -0.784805 -0.756909 -0.713883 -0.628684 -0.584111 -0.576908 -0.528897 -0.498971 -0.471849 -0.454141 -0.448024 -0.430905 -0.419143 -0.408889 -0.384876 -0.374063 -0.361371 -0.338314 -0.327231 -0.322508 -0.314171 -0.312188 -0.307637 -0.298444 -0.296065 -0.289437 -0.269423 -0.268762 -0.135631 -0.094807 -0.072736 -0.062785 -0.028763 -0.018613 0.025443 0.033258 0.092103 0.102893 0.122293 0.124855 0.147305 0.185246 0.230809 0.236839 0.241600 0.262769 0.265884 0.295444 0.308638 0.322418 0.343031 0.358047 0.365446 0.381153 0.396978 0.429662 0.439405 0.463037 0.482554 0.509048 0.552420 0.568588 0.591362 0.602207 0.623929 0.644907 0.648476 0.662891 0.675088 0.681637 0.689575 0.702982 0.712929 0.736020 0.764687 0.768922 0.781136 0.806187 0.813574 0.831122 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-0.00016 0.00000 -0.00020 -0.00016 -0.00001 0.00003 -0.00005 0.00005 -0.00002 -0.00007 0.00002 -0.00001 -0.00010 -0.00003 -0.00005 0.00008 0.04829 0.08537 -0.07693 -0.02187 -0.02095 0.01149 0.00345 0.03983 -0.08367 0.05561 -0.12744 0.04557 -0.14782 -0.01927 0.03257 0.01739 0.05714 0.05297 -0.02757 0.03120 -0.05865 0.03303 -0.11997 -0.00615 -0.02881 -0.02848 0.01223 0.01066 -0.02143 -0.00400 -0.02424 0.01490 0.01162 0.02315 0.03872 -0.01582 0.02157 0.00314 0.02485 0.04622 0.10173 0.17004 -0.00487 -0.05400 0.02916 0.04944 -0.01415 -0.00322 0.03722 -0.00319 -0.00571 -0.00930 0.01370 -0.02612 0.05629 0.05083 -0.08397 0.04252 -0.02155 -0.00304 0.09917 0.04710 -0.00244 0.00080 0.04452 -0.00614 -0.01083 -0.05761 -0.31971 0.16835 -0.16136 0.08336 0.01238 -0.03178 0.02936 0.05132 0.11681 0.24078 -0.13070 0.31050 0.03611 0.10243 -0.22709 0.17547 -0.26256 0.21855 -0.29417 0.51819 -0.34205 -0.10771 0.43123 -0.12540 -0.65484 0.22734 -0.50576 0.02108 -0.09752 0.38313 -0.38400 0.26202 -0.00099 -0.00706 -0.00518 0.00066 -0.00033 0.00636 -0.00220 -0.00034 -0.01006 -0.00914 0.00379 0.01783 0.02163 0.00381 0.00340 0.01060 0.00193 -0.01088 0.00563 -0.00508 -0.00007 -0.02654 -0.00962 0.00488 0.00409 0.00087 0.00086 0.00206 0.00002 0.00000 0.00004 0.00002 -0.00007 0.00038 -0.00013 0.00015 0.00078 -0.00036 0.00171 0.00037 0.00060 0.00013 0.00132 0.00069 -0.00013 0.00013 0.00023 -0.00018 0.00023 0.00032 0.00020 0.00012 0.00158 0.00037 -0.00029 -0.00041 -0.00074 0.00294 -0.00778 -0.01531 0.00133 0.00467 0.00577 0.01858 -0.02739 0.01897 -0.05925 0.02359 -0.09358 -0.01117 0.01238 0.02922 0.01872 0.03075 -0.01779 0.02104 -0.02091 0.03854 -0.06332 -0.01524 0.01945 -0.03963 0.05012 -0.00086 -0.01213 -0.04396 -0.01910 -0.00106 0.00678 0.00254 0.07489 -0.05118 0.04443 -0.02412 0.08848 0.17055 0.84835 1.07773 0.02876 -0.50511 0.53583 0.46789 -0.34171 -0.04471 0.16455 -0.08037 -0.08229 -0.11486 -0.28001 0.16700 0.33622 -0.06026 -0.12151 0.06759 -0.33629 0.60005 0.19003 0.67386 -0.04955 0.02088 0.19380 0.11236 0.12367 0.22263 0.06109 0.03279 0.10870 -0.04998 0.16603 -0.08476 -0.36423 -0.03400 -0.24224 -0.47796 -0.28078 -0.49456 0.04067 -0.03023 0.08790 -0.61490 0.32508 -0.93821 -0.10426 -1.68206 0.44541 -0.24277 -0.84968 0.13476 0.00710 0.57673 -0.28181 0.31594 0.14558 -0.10738 0.35495 -0.16922 -0.04160 0.04641 -0.01269 0.01195 -0.09227 -0.00680 -0.01531 -0.01299 0.09921 -0.00034 -0.02930 -0.11463 -0.09738 -0.03254 -0.01126 -0.02812 -0.05868 -0.02311 0.03209 -0.00543 -0.04829 -0.00527 0.01181 0.00269 -0.01921 -0.00737 -0.00216 -0.00562 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 0.74386 1.22397 0.97538 1.00875 1.10389 0.91608 1.80398 1.78118 1.80166 0.22653 0.22865 0.22721 0.94674 0.65288 0.91128 0.92874 0.52436 0.91795 0.74387 1.22398 0.97469 1.01128 1.09643 0.91067 1.80097 1.80100 1.78472 0.22728 0.22723 0.22887 0.90239 0.90366 0.69254 0.90133 0.89176 0.59394 0.74387 1.22398 0.97477 1.01114 1.09409 0.91838 1.78926 1.79780 1.79956 0.22856 0.22767 0.22751 0.74956 0.86131 0.88291 0.69611 0.82915 0.88568 0.74386 1.22397 0.97529 1.00893 1.10451 0.91314 1.78239 1.80310 1.80135 0.22855 0.22657 0.22732 0.66862 0.93592 0.90655 0.54267 0.91007 0.91683 1.13252 0.85909 0.96320 0.90274 1.04449 1.06332 1.27546 0.22988 0.27251 0.45672 1.13236 0.85938 0.95048 0.90985 1.15913 1.22525 1.05810 0.33664 0.43500 0.30107 1.13258 0.85905 0.98794 0.84641 1.21536 1.12710 1.01886 0.35985 0.25172 0.35196 1.17459 0.81390 0.76180 0.40847 0.89184 0.75190 0.80362 0.00845 0.06755 0.06468 1.17441 0.81394 0.74383 0.60698 0.91572 0.79832 0.84177 -0.01300 -0.08812 0.20534 1.17464 0.81387 0.72860 0.89491 0.80190 0.91624 0.77626 0.13027 0.25689 0.11162 1.17438 0.81400 0.74218 0.65906 0.82271 0.90920 0.84612 -0.06214 0.06832 0.23579 1.17460 0.81397 0.80360 0.20547 0.79131 0.90342 0.75759 0.09531 0.06746 0.14361 0.50188 0.14400 0.47029 0.14804 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl O O O C C C C C H H 0.076908 0.083399 0.058703 0.080356 -0.199938 -0.367255 -0.150821 0.253193 0.000811 -0.605200 -0.209621 0.243677 0.354123 0.381665 0.00000 7.72303745e-01 1.33115692e+00 -5.11821602e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9630 3.3835 -0.1301 3.9138 -93.4578 -102.3211 -95.1183 -1.9352 3.8839 -1.4012 3.5080 -5.3554 1.8475 -1.9352 3.8839 -1.4012 -27.9921 -26.6856 65.5675 0.9293 -2.4884 29.8975 -6.8827 -23.3014 11.9352 -5.6835 -2274.5880 -1047.8613 -618.1743 81.9755 98.5983 81.4315 16.9916 76.7542 18.2294 -579.4394 -475.5142 -285.7583 -2.2703 17.5978 35.8205 0 -2256.7743799 4.677E-9 1.645E-4 2.6080849,-3.9816276,1.3735426,-1.438765,2.8876062,-1.0417594 C01 [X(C5H2Cl4O3)] 0.7723037 1.3311569 -0.0511822 @ -0.000013702 0.000103915 -0.000004111 -0.000083599 -0.000035535 -0.000165068 -0.000041563 -0.000004982 -0.000007328 -0.000078638 0.000036480 -0.000016856 0.000319871 0.000306300 0.000045217 -0.000100972 0.000237879 0.000175228 -0.000008797 -0.000092880 0.000020669 -0.000230745 -0.000695444 -0.000113845 0.000116481 0.000177941 -0.000003245 0.000267857 0.000086973 0.000135498 -0.000036555 -0.000028566 0.000030010 -0.000181170 -0.000021441 -0.000119270 -0.000052693 0.000038174 0.000007768 0.000124225 -0.000108814 0.000015335 249.8637 AuxInfo=1/0/N:11,9,12,10,8,4,1,2,3,7,6,5/E:(8,9)/CRV:1.3,2.3,3.3,10.1/rA:14ClClClClOOO1CC3CC3C3HH/rB:;;;;;;s5s6;s1s8;s2s3s8;s4s9;s5s7s11;s10;s6;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000060207 EM64L-G09RevD.01 26-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H2Cl4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.8637 0 1 AuxInfo=1/0/N:11,9,12,10,8,4,1,2,3,7,6,5/E:(8,9)/CRV:1.3,2.3,3.3,10.1/rA:14ClClClClOOO1CC3CC3C3HH/rB:;;;;;;s5s6;s1s8;s2s3s8;s4s9;s5s7s11;s10;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21724.inp" -scrdir="/scratch/" chk=000060207-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 000060207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 16 16 16 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 0 0 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| 0.000657 0.000156 0.007644 0.002723 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.515574e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1149.3915566663 156 344 156 62 62 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 0 249.8637 AuxInfo=1/0/N:11,9,12,10,8,4,1,2,3,7,6,5/E:(8,9)/CRV:1.3,2.3,3.3,10.1/rA:14ClClClClOOO1CC3CC3C3HH/rB:;;;;;;s5s6;s1s8;s2s3s8;s4s9;s5s7s11;s10;s6;/rC:;;;;;;;;;;;;;; 0.000000 4.107749 0.000000 5.138110 3.064731 0.000000 3.558168 5.047882 6.739446 0.000000 4.074385 3.136336 3.171387 4.042115 0.000000 3.243521 4.105363 3.083394 4.912385 2.407647 0.000000 5.232778 4.545560 5.406386 3.272148 2.345284 4.433847 0.000000 2.868474 2.825786 2.800196 4.095869 1.495108 1.426019 3.568421 0.000000 1.768055 3.247016 4.219018 2.813904 2.376327 2.389437 3.535415 1.524576 0.000000 3.419924 1.845545 1.872997 5.152891 2.476206 2.453088 4.595015 1.552552 2.584575 0.000000 2.822162 3.722488 5.004646 1.765052 2.355066 3.298391 2.480116 2.362663 1.354819 3.514620 0.000000 4.074994 3.697463 4.543952 2.852646 1.436336 3.345747 1.231580 2.391226 2.337663 3.514043 1.497928 0.000000 3.097254 2.415848 2.416215 5.560362 3.438107 2.723423 5.520406 2.195167 2.878451 1.098093 4.052694 4.368087 0.000000 4.168701 4.338201 2.561279 5.765863 2.632382 0.996191 4.801109 1.989374 3.266171 2.607364 4.085496 3.830201 2.963955 0.000000 C5H2Cl4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.8637 AuxInfo=1/0/N:11,9,12,10,8,4,1,2,3,7,6,5/E:(8,9)/CRV:1.3,2.3,3.3,10.1/rA:14ClClClClOOO1CC3CC3C3HH/rB:;;;;;;s5s6;s1s8;s2s3s8;s4s9;s5s7s11;s10;s6;/rC:;;;;;;;;;;;;;; 0.7748548 0.3959665 0.3479261 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= 4278 NPrTT= 20354 LenC2= 3692 LenP2D= 11730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.91D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 149 149 149 149 149 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -2256.56692177241 -2255.82860756494 0.738314207468 -2256.39971414461 -0.571106579674 -2256.75942502569 -0.359710881075 -2256.75373987493 0.005685150761 -2256.72899527469 0.024744600236 -2256.77238179935 -0.043386524661 -2256.77397540831 -0.001593608963 -2256.77406696435 -0.000091556035 -2256.77407993423 -0.000012969876 -2256.77436030551 -0.000280371283 -2256.77436050134 -0.000000195827 -2256.77436036914 0.000000132197 -2256.77436071246 -0.000000343318 -2256.77436072507 -0.000000012608 -2256.77436072697 -0.000000001903 -2256.77436072714 -0.000000000171 -2256.77436072715 -0.000000000008 -2256.77436072717 -0.000000000024 -2256.77436073 19 2.249922754456e+03 -7.647017326473e+03 1.990928654624e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017267. IVT= 94018 IEndB= 94018 NGot= 4160749568 MDV= 4085667170 LenX= 4085667170 LenY= 4085642393 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= 12246 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= 4160749268 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76927861. 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= 12246 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= 1.30D-14 2.22D-09 XBig12= 2.22D+02 6.44D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.30D-14 2.22D-09 XBig12= 7.48D+01 1.68D+00. 42 vectors produced by pass 2 Test12= 1.30D-14 2.22D-09 XBig12= 6.36D-01 1.45D-01. 42 vectors produced by pass 3 Test12= 1.30D-14 2.22D-09 XBig12= 1.78D-03 4.86D-03. 42 vectors produced by pass 4 Test12= 1.30D-14 2.22D-09 XBig12= 1.39D-06 1.30D-04. 13 vectors produced by pass 5 Test12= 1.30D-14 2.22D-09 XBig12= 2.15D-10 2.18D-06. 3 vectors produced by pass 6 Test12= 1.30D-14 2.22D-09 XBig12= 1.21D-13 5.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 226 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.499 -8.201 105.629 15.618 -1.500 73.351 215.478 -39.629 237.353 43.644 -11.546 129.143 (Enter /mnt/data/applications/G09/g09/l716.exe) PT359.200S 2017-05-26T17:37:16.000+02:00 -100.76725 -100.75606 -100.74503 -100.74178 -18.84421 -18.83041 -18.80425 -10.09304 -10.07462 -10.05874 -10.03041 -10.02344 -9.24587 -9.23467 -9.22357 -9.22042 -7.07216 -7.06125 -7.05794 -7.05681 -7.04982 -7.04694 -7.04657 -7.04546 -7.03605 -7.03465 -7.03242 -7.03163 -1.05942 -1.01536 -0.97455 -0.87310 -0.85534 -0.83238 -0.78481 -0.75691 -0.71388 -0.62868 -0.58411 -0.57691 -0.52889 -0.49897 -0.47185 -0.45414 -0.44802 -0.43090 -0.41914 -0.40889 -0.38487 -0.37406 -0.36137 -0.33831 -0.32723 -0.32251 -0.31416 -0.31217 -0.30764 -0.29845 -0.29606 -0.28944 -0.26942 -0.26876 -0.13563 -0.09481 -0.07273 -0.06279 -0.02876 -0.01861 0.02544 0.03326 0.09210 0.10289 0.12230 0.12484 0.14730 0.18523 0.23085 0.23685 0.24159 0.26276 0.26588 0.29543 0.30865 0.32241 0.34299 0.35803 0.36546 0.38114 0.39698 0.42966 0.43939 0.46304 0.48256 0.50904 0.55239 0.56858 0.59136 0.60220 0.62393 0.64491 0.64853 0.66289 0.67505 0.68165 0.68959 0.70298 0.71298 0.73603 0.76468 0.76893 0.78113 0.80621 0.81357 0.83112 0.85471 0.88967 0.92137 0.94347 0.95772 0.99746 1.07024 1.09480 1.12760 1.17891 1.21016 1.61727 1.65919 1.73362 5.81592 5.82183 5.83938 5.84070 5.84511 5.85126 5.86220 5.86398 5.87470 5.87879 5.88555 5.88926 8.58567 8.68744 8.78369 8.88493 22.23473 22.42419 22.43296 22.51033 22.64788 41.46615 41.48282 41.51279 217.46267 217.56700 217.69109 217.80828 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl O O O C C C C C H H 0.076955 0.083393 0.058696 0.080344 -0.199899 -0.367217 -0.150824 0.252976 0.000758 -0.605129 -0.209545 0.243687 0.354135 0.381670 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 O O O C C C C C 0.076955 0.083393 0.058696 0.080344 -0.199899 0.014453 -0.150824 0.252976 0.000758 -0.250994 -0.209545 0.243687 0.00000 -5.26499429e-01 1.44524994e+00 -7.28003753e-02 1.21499184e+02 -8.20117286e+00 1.05628931e+02 1.56179765e+01 -1.49960408e+00 7.33509643e+01 -7.0562 -0.0026 0.0014 0.0023 4.5916 8.2367 47.5886 53.7012 87.5630 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 47.5840 53.6948 87.5582 102.9211 148.7227 190.2421 196.4556 215.0655 250.8741 292.4904 322.4720 337.6677 395.5931 417.4108 476.0104 507.5224 564.3765 577.3793 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