Gaussian 09 GINC-KIMIK2023 CBGUSER 000242389 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.44279999999992 0 1 AuxInfo=1/0/N:11,9,7,8,10,12,13,14,1,2,3,6,4,5/E:(9,10,11)/CRV:7.3,12.1/rA:27ClClClOOO1CCCCCCC3CHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s4;s9;s5s10;s5s6;s1s2s3s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31732.inp" -scrdir="/scratch/" chk=000242389.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242389 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 35 35 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 5 5 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 8 10 12 13 13 8 9 15 16 17 18 11 19 20 12 21 22 23 24 25 26 27 14 1.7443 1.7477 1.7506 1.4568 1.4291 1.4676 1.358 1.1999 1.5275 1.5329 1.1086 1.1082 1.1022 1.1058 1.5266 1.108 1.1086 1.53 1.1087 1.1051 1.0961 1.0963 1.096 1.1051 1.106 1.5399 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 8 12 8 8 8 9 9 15 4 4 4 7 7 17 7 7 7 11 11 19 4 4 4 12 12 21 9 9 9 23 23 24 5 5 5 10 10 26 5 5 6 1 1 1 2 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 10 13 9 15 16 15 16 16 7 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 10 26 27 26 27 27 6 14 14 2 3 13 3 13 13 115.1004 118.254 111.0598 109.4826 109.6527 110.6406 110.7357 105.0984 103.0293 108.604 109.3963 112.8059 112.7568 109.9345 111.4782 109.9989 109.9183 109.6968 109.6972 105.8986 110.3745 101.9533 111.7446 111.768 111.5731 109.0547 111.6689 111.6282 111.1524 107.3366 107.4337 107.3889 108.7497 100.8272 110.3735 113.6808 112.1917 110.42 126.3793 106.8699 126.7507 109.6298 109.4995 109.5045 109.4023 109.618 109.1722 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|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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 10 10 10 8 8 8 13 13 13 12 12 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 7 7 7 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 6 6 6 4 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 8 8 8 10 10 10 12 12 12 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 7 17 18 12 21 22 10 26 27 6 14 4 17 18 4 17 18 4 17 18 11 19 20 11 19 20 11 19 20 23 24 25 23 24 25 23 24 25 5 26 27 5 26 27 5 26 27 1 2 3 1 2 3 -177.9494 62.2038 -57.79 81.5586 -159.5604 -43.2197 92.2474 -147.9669 -31.2262 1.4029 -178.6966 178.4856 -64.6084 60.664 56.0126 172.9186 -61.809 -58.8048 58.1012 -176.6264 -180.0 58.0864 -58.1414 -58.2001 179.8863 63.6585 57.9183 -63.9953 179.7769 -60.0603 60.1029 179.9791 62.0278 -177.8091 -57.9329 177.9533 -61.8835 57.9927 -129.5987 118.9638 -7.2188 117.6827 6.2452 -119.9374 -4.7225 -116.1601 117.6574 -179.3584 -59.0531 60.7692 0.5416 120.847 -119.3308 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|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-06 136 162 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 27 27 27 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= 7503 NPrTT= 35841 LenC2= 6372 LenP2D= 19624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.76D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00311 0.00323 0.00393 0.00416 0.00801 0.01024 0.01302 0.02861 0.03560 0.03574 0.04831 0.04838 0.04865 0.05006 0.05368 0.05508 0.05563 0.05661 0.05932 0.06161 0.06959 0.08282 0.08326 0.08512 0.11045 0.11156 0.11680 0.12078 0.12175 0.12549 0.13563 0.13752 0.14173 0.15968 0.16002 0.16017 0.17057 0.19188 0.21390 0.21614 0.21947 0.22528 0.23460 0.24871 0.25194 0.25562 0.26507 0.27245 0.28416 0.29366 0.29602 0.29953 0.30316 0.31279 0.32578 0.32749 0.32771 0.32808 0.32825 0.32935 0.33015 0.33131 0.33555 0.33660 0.34052 0.34112 0.34158 0.34810 0.36354 0.38464 0.40198 0.49863 0.62882 1.01202 RFO step: Lambda=-3.71598544D-07. 1 2 3 0.00227818 0.00000237 0.00000000 0.00000205 0.00000075 0.00000075 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3.47603 3.52019 3.53188 2.79330 2.75196 2.83991 2.59528 2.35109 2.89245 2.92407 2.09266 2.09222 2.10147 2.09951 2.91728 2.09596 2.09557 2.89902 2.08784 2.10145 2.09036 2.09039 2.08863 2.08595 2.08577 2.93900 2.00414 2.06245 1.96311 1.89543 1.90149 1.91607 1.92106 1.86383 1.87483 1.91668 1.91568 1.94247 1.92335 1.89094 1.96054 1.91218 1.91030 1.91016 1.91120 1.85655 2.00513 1.82636 1.94287 1.88806 1.90135 1.89551 1.93721 1.93638 1.94399 1.87867 1.88258 1.88241 1.91218 1.82236 1.90881 1.93506 1.95100 1.92996 2.20803 1.90780 2.16735 1.90792 1.90479 1.92725 1.90884 1.90917 1.90577 2.85937 0.74445 -1.33260 1.21926 -2.99630 -0.95209 2.20079 -2.00902 0.05677 -0.04439 3.10100 3.09385 -1.09071 1.00752 0.96949 3.06812 -1.11683 -1.05442 1.04421 -3.14074 -3.13544 1.02089 -1.00856 -1.02287 3.13346 1.10401 1.02392 -1.10294 -3.13239 -1.04542 1.04256 3.13978 1.08259 -3.11261 -1.01540 3.11140 -1.08380 1.01341 -1.55457 2.72638 0.56423 2.69596 0.69372 -1.46843 0.63849 -1.36375 2.75729 -3.13185 -1.03143 1.05693 0.01343 2.11385 -2.08097 -0.00015 0.00003 -0.00007 -0.00005 0.00008 0.00020 0.00004 -0.00003 0.00000 -0.00004 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00010 0.00026 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00009 -0.00007 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00008 0.00001 -0.00010 -0.00003 0.00004 -0.00002 -0.00002 0.00007 -0.00004 0.00001 -0.00002 0.00002 0.00004 0.00002 -0.00002 0.00005 0.00004 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00003 -0.00001 -0.00002 0.00002 0.00003 -0.00001 0.00003 0.00004 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00030 0.00035 -0.00037 0.00001 0.00011 0.00018 -0.00001 -0.00003 0.00002 -0.00004 0.00000 0.00002 -0.00001 -0.00008 0.00000 0.00002 -0.00001 -0.00016 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00005 0.00014 0.00015 0.00012 0.00013 0.00005 -0.00016 -0.00010 0.00004 0.00005 -0.00020 0.00000 0.00022 0.00014 0.00000 -0.00015 -0.00010 -0.00006 0.00003 0.00010 0.00002 0.00002 0.00014 -0.00019 0.00018 -0.00007 -0.00006 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00005 -0.00015 0.00027 -0.00019 0.00018 0.00004 -0.00022 -0.00014 0.00027 0.00000 -0.00011 0.00020 -0.00024 0.00105 0.00100 0.00105 0.00153 0.00139 0.00136 0.00044 0.00026 0.00004 0.00066 0.00091 0.00110 0.00106 0.00096 0.00111 0.00107 0.00097 0.00112 0.00107 0.00097 -0.00018 -0.00019 -0.00020 -0.00010 -0.00011 -0.00012 -0.00008 -0.00010 -0.00011 -0.00007 -0.00010 -0.00009 -0.00015 -0.00017 -0.00016 -0.00006 -0.00008 -0.00007 0.00034 0.00045 0.00061 0.00055 0.00066 0.00082 0.00063 0.00074 0.00090 0.00183 0.00180 0.00164 0.00207 0.00203 0.00188 -0.00036 0.00032 -0.00030 -0.00012 0.00006 0.00031 -0.00003 0.00000 -0.00003 -0.00006 0.00001 -0.00002 0.00006 0.00005 0.00004 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00006 -0.00002 0.00033 -0.00003 -0.00010 0.00005 0.00001 0.00010 -0.00003 0.00013 -0.00003 -0.00005 0.00013 0.00007 -0.00023 0.00001 0.00006 0.00004 -0.00006 -0.00003 -0.00002 -0.00009 -0.00016 0.00002 -0.00002 0.00023 0.00000 0.00002 -0.00004 0.00004 0.00002 0.00000 -0.00004 -0.00011 -0.00016 0.00011 0.00015 -0.00001 0.00002 0.00007 0.00003 -0.00010 -0.00009 0.00013 0.00003 -0.00008 -0.00012 0.00013 -0.00064 -0.00085 -0.00052 -0.00052 -0.00070 -0.00078 0.00138 0.00141 0.00140 -0.00058 -0.00105 0.00021 0.00033 0.00016 0.00029 0.00041 0.00025 0.00036 0.00047 0.00031 0.00073 0.00075 0.00072 0.00059 0.00061 0.00058 0.00061 0.00063 0.00060 0.00003 0.00004 -0.00002 0.00007 0.00008 0.00003 -0.00001 0.00000 -0.00005 0.00028 0.00045 0.00032 0.00055 0.00072 0.00059 0.00042 0.00060 0.00047 -0.00201 -0.00218 -0.00227 -0.00247 -0.00264 -0.00273 -0.00066 0.00068 -0.00067 -0.00011 0.00016 0.00049 -0.00003 -0.00003 -0.00002 -0.00010 0.00001 0.00000 0.00005 -0.00003 0.00005 0.00001 -0.00002 -0.00019 0.00001 0.00003 0.00001 0.00000 0.00001 0.00005 -0.00008 0.00009 0.00013 0.00045 0.00010 -0.00005 -0.00011 -0.00010 0.00014 0.00001 -0.00008 -0.00003 0.00017 0.00027 0.00006 -0.00039 -0.00008 0.00000 0.00007 0.00004 -0.00002 0.00001 0.00005 -0.00036 0.00020 -0.00009 0.00017 -0.00001 0.00000 -0.00002 0.00006 0.00001 0.00001 -0.00005 -0.00008 -0.00019 0.00016 0.00000 0.00026 -0.00018 0.00025 0.00008 -0.00032 -0.00022 0.00040 0.00004 -0.00019 0.00008 -0.00011 0.00041 0.00015 0.00054 0.00101 0.00069 0.00057 0.00181 0.00167 0.00144 0.00008 -0.00014 0.00131 0.00138 0.00112 0.00140 0.00148 0.00121 0.00148 0.00155 0.00128 0.00055 0.00056 0.00052 0.00049 0.00050 0.00045 0.00053 0.00054 0.00050 -0.00005 -0.00006 -0.00010 -0.00008 -0.00009 -0.00014 -0.00006 -0.00008 -0.00012 0.00062 0.00089 0.00094 0.00110 0.00137 0.00141 0.00106 0.00134 0.00138 -0.00018 -0.00038 -0.00063 -0.00040 -0.00061 -0.00085 3.47538 3.52086 3.53121 2.79319 2.75212 2.84040 2.59525 2.35106 2.89243 2.92397 2.09267 2.09222 2.10152 2.09948 2.91733 2.09597 2.09556 2.89882 2.08784 2.10147 2.09038 2.09039 2.08863 2.08600 2.08569 2.93908 2.00427 2.06290 1.96321 1.89538 1.90138 1.91598 1.92120 1.86384 1.87475 1.91665 1.91585 1.94274 1.92341 1.89056 1.96046 1.91217 1.91037 1.91019 1.91119 1.85656 2.00518 1.82600 1.94306 1.88797 1.90152 1.89550 1.93721 1.93635 1.94405 1.87867 1.88259 1.88236 1.91211 1.82217 1.90897 1.93507 1.95126 1.92979 2.20827 1.90788 2.16703 1.90769 1.90519 1.92728 1.90865 1.90925 1.90566 2.85978 0.74460 -1.33206 1.22027 -2.99561 -0.95152 2.20260 -2.00735 0.05821 -0.04431 3.10085 3.09516 -1.08932 1.00864 0.97090 3.06960 -1.11562 -1.05294 1.04576 -3.13946 -3.13489 1.02144 -1.00804 -1.02238 3.13395 1.10446 1.02445 -1.10240 -3.13189 -1.04547 1.04250 3.13967 1.08251 -3.11270 -1.01553 3.11134 -1.08387 1.01330 -1.55395 2.72727 0.56516 2.69706 0.69509 -1.46701 0.63955 -1.36242 2.75866 -3.13203 -1.03181 1.05630 0.01303 2.11324 -2.08183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000259 0.000043 0.009125 0.002278 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.174171e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 5 5 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 8 10 12 13 13 8 9 15 16 17 18 11 19 20 12 21 22 23 24 25 26 27 14 1.8394 1.8628 1.869 1.4781 1.4563 1.5028 1.3734 1.2441 1.5306 1.5473 1.1074 1.1072 1.112 1.111 1.5438 1.1091 1.1089 1.5341 1.1048 1.112 1.1062 1.1062 1.1053 1.1038 1.1037 1.5552 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 8 12 8 8 8 9 9 15 4 4 4 7 7 17 7 7 7 11 11 19 4 4 4 12 12 21 9 9 9 23 23 24 5 5 5 10 10 26 5 5 6 1 1 1 2 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 10 13 9 15 16 15 16 16 7 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 10 26 27 26 27 27 6 14 14 2 3 13 3 13 13 114.8286 118.1698 112.4778 108.5999 108.9474 109.783 110.0686 106.7894 107.4198 109.8176 109.7603 111.2952 110.1996 108.3431 112.3308 109.5597 109.4521 109.4439 109.504 106.3727 114.8854 104.6425 111.3182 108.178 108.9395 108.6046 110.9942 110.9463 111.3823 107.6397 107.8639 107.8544 109.56 104.4136 109.3668 110.871 111.784 110.5788 126.5106 109.3089 124.1801 109.3156 109.1364 110.4232 109.3684 109.3871 109.1928 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 10 10 10 8 8 8 13 13 13 12 12 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 7 7 7 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 6 6 4 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 8 8 8 10 10 10 12 12 12 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 7 17 18 12 21 22 10 26 27 6 14 4 17 18 4 17 18 4 17 18 11 19 20 11 19 20 11 19 20 23 24 25 23 24 25 23 24 25 5 26 27 5 26 27 5 26 27 1 2 3 1 2 163.8297 42.6541 -76.3523 69.8583 -171.6753 -54.5507 126.0961 -115.1084 3.2526 -2.5433 177.674 177.2644 -62.4929 57.7267 55.5479 175.7905 -63.9898 -60.4136 59.8291 -179.9513 -179.6473 58.4925 -57.7863 -58.6059 179.5338 63.2551 58.6663 -63.1939 -179.4727 -59.8983 59.7344 179.8959 62.0279 -178.3394 -58.1779 178.2702 -62.0971 58.0644 -89.0701 156.21 32.3279 154.4671 39.7472 -84.1348 36.5827 -78.1372 157.9808 -179.4415 -59.0964 60.5578 0.7696 121.1147 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.44279999999992 AuxInfo=1/0/N:11,9,7,8,10,12,13,14,1,2,3,6,4,5/E:(9,10,11)/CRV:7.3,12.1/rA:27ClClClOOO1CCCCCCC3CHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s4;s9;s5s10;s5s6;s1s2s3s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.854023 0.000000 2.854114 2.855148 0.000000 6.365111 6.385106 5.542963 0.000000 3.872674 2.924517 2.935770 3.513711 0.000000 2.921176 3.653692 3.638739 3.740119 2.284049 0.000000 7.035460 7.813452 6.939887 2.336431 5.249592 4.406639 0.000000 5.762990 6.420199 5.430085 1.456848 3.836744 3.195614 1.527460 0.000000 7.082926 8.365170 7.445241 3.729968 6.125341 4.756483 1.532903 2.523031 0.000000 5.753475 5.344468 4.487249 1.429117 2.436878 3.462444 3.678930 2.435402 4.937488 0.000000 8.529595 9.806113 8.969481 4.863596 7.532736 6.178599 2.528608 3.882421 1.526575 6.196094 0.000000 5.108571 4.278292 4.265014 2.430220 1.467581 2.783777 4.367454 3.146050 5.490025 1.530044 6.761893 0.000000 2.684692 2.689394 2.684488 3.954914 1.357976 1.199923 5.148991 3.761450 5.700041 3.230720 7.156070 2.425847 0.000000 1.744333 1.747701 1.750614 5.342167 2.330023 2.454010 6.543082 5.115326 6.966058 4.450314 8.456353 3.728207 1.539878 0.000000 7.423848 7.947356 7.443842 2.530175 5.378084 4.614442 1.108564 2.165997 2.185576 3.883365 2.775700 4.313439 5.374594 6.861608 0.000000 7.872527 8.559417 7.461301 2.556549 5.859089 5.309967 1.108193 2.167905 2.186503 3.925818 2.774805 4.898363 5.919512 7.276601 1.759830 0.000000 5.614305 6.508006 5.043078 2.088454 4.056564 3.476059 2.202941 1.102151 2.847755 2.708496 4.255795 3.659542 3.904158 5.035498 3.103975 2.533273 0.000000 4.914844 5.653877 5.009555 2.101235 3.321366 2.209752 2.205138 1.105793 2.817283 2.688908 4.235491 2.843014 2.980879 4.384535 2.555474 3.110127 1.807919 0.000000 6.938373 8.449447 7.191170 4.065939 6.299797 4.933549 2.176944 2.757145 1.107963 5.134947 2.167523 5.843334 5.803336 6.914394 3.101995 2.553670 2.630700 3.141760 0.000000 6.426227 7.828020 7.175921 4.048769 5.854237 4.174706 2.176424 2.756607 1.108645 5.102473 2.168039 5.360285 5.245976 6.477032 2.549383 3.102378 3.188411 2.592969 1.769082 0.000000 6.727932 6.017833 5.167870 1.981919 3.184861 4.533345 4.296884 3.283663 5.686457 1.108728 6.815375 2.197392 4.194832 5.306417 4.414072 4.306547 3.524259 3.707535 5.901491 5.980181 0.000000 5.262469 5.116351 3.708504 2.105653 2.437155 3.398428 4.028988 2.618193 5.089702 1.105093 6.455783 2.192184 3.037209 4.005680 4.488228 4.247027 2.436419 2.873956 5.052615 5.258913 1.802921 0.000000 9.249651 10.443820 9.410475 5.024311 8.011394 6.878818 2.799107 4.214510 2.183504 6.396592 1.096139 7.164192 7.761596 9.065145 3.135761 2.591485 4.468741 4.801265 2.537887 3.092784 6.877573 6.640023 0.000000 8.871762 9.948234 9.398401 5.010857 7.666480 6.356992 2.798881 4.214112 2.183090 6.370894 1.096260 6.776836 7.354497 8.736175 2.591965 3.133286 4.817416 4.461798 3.091909 2.536780 6.945630 6.798151 1.766198 0.000000 8.788416 10.321889 9.468547 5.811361 8.239975 6.671208 3.487468 4.693304 2.176933 7.085413 1.095968 7.595091 7.714422 8.922154 3.786262 3.786246 4.950233 4.919392 2.503996 2.504719 7.773713 7.255458 1.767064 1.766653 0.000000 5.797358 4.417850 4.774483 3.200017 1.996061 3.715176 5.257468 4.148071 6.469631 2.218196 7.662679 1.105065 3.191141 4.278358 5.070039 5.702198 4.681176 3.906589 6.877798 6.360638 2.387710 2.943259 8.026039 7.588664 8.539888 0.000000 5.155571 4.616284 4.908211 2.470033 2.123007 2.476557 3.913193 2.910462 4.935173 2.200585 6.131577 1.105991 2.571394 4.045216 3.678985 4.618519 3.676355 2.383281 5.449045 4.675372 2.953989 2.936616 6.648337 6.031783 6.936767 1.815827 0.000000 0.7928341 0.2048118 0.1835218 -18.76172 -10.08203 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142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73639 -100.73568 -100.73284 -18.83552 -18.80319 -18.76172 -10.08203 -10.06981 -9.97525 -9.95711 -9.93209 -9.88737 -9.88484 -9.87451 -9.21776 -9.21705 -9.21419 -7.04415 -7.04351 -7.04065 -7.02917 -7.02867 -7.02842 -7.02793 -7.02546 -7.02507 -1.07200 -0.99275 -0.94889 -0.91845 -0.79745 -0.79506 -0.73478 -0.71452 -0.66681 -0.63192 -0.59120 -0.55164 -0.53037 -0.51916 -0.50918 -0.47989 -0.46745 -0.45194 -0.44280 -0.43431 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0.000000 8.563810 9.569699 6.882876 5.155447 7.391055 7.510572 2.832528 4.257625 2.197823 6.450860 1.106172 7.379473 7.475891 7.962695 3.167078 2.622920 4.490292 4.798706 2.545576 3.107216 7.043563 6.501314 0.000000 8.104203 9.511140 7.041833 5.127132 7.290301 6.878375 2.830510 4.252318 2.197229 6.524626 1.106187 7.195761 7.134741 7.770248 2.615300 3.168321 4.836252 4.452389 3.106447 2.546129 7.122074 6.841339 1.785738 0.000000 7.862338 9.365928 6.583153 5.941425 7.577283 7.280699 3.532476 4.753894 2.202029 7.188419 1.105254 7.813454 7.347076 7.629437 3.820858 3.826736 4.979518 4.920022 2.526161 2.526271 7.946971 7.267966 1.787536 1.787440 0.000000 5.796485 4.449197 5.114305 3.428551 2.074311 3.520051 5.625197 4.197242 6.709371 2.185975 8.105493 1.103838 3.097148 4.307074 5.806485 6.001455 4.300820 4.075864 6.815084 6.638371 2.379686 2.638252 8.416940 8.273347 8.903095 0.000000 5.186672 4.877816 4.898207 2.653895 2.139351 2.371063 4.517162 3.238950 5.549031 2.197371 6.878375 1.103743 2.523679 4.055108 4.480015 5.132198 3.747508 2.828755 5.886389 5.322457 2.677520 3.076847 7.340464 6.893508 7.666835 1.814716 0.000000 0.5987519 0.2550568 0.2109394 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= 181 181 182 182 182 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 35841 LenC2= 6479 LenP2D= 19866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.61D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1917.19149803296 -1915.54182678353 1.649671249425 -1916.86628314682 -1.324456363283 -1917.41750739754 -0.551224250726 -1917.43100417683 -0.013496779289 -1917.50014848263 -0.069144305800 -1917.50406012306 -0.003911640433 -1917.50483040523 -0.000770282169 -1917.50487476095 -0.000044355718 -1917.50487928383 -0.000004522880 -1917.50527832727 -0.000399043444 -1917.50527873778 -0.000000410506 -1917.50527866754 0.000000070245 -1917.50527880194 -0.000000134400 -1917.50527881691 -0.000000014974 -1917.50527881754 -0.000000000631 -1917.50527881768 -0.000000000139 -1917.50527881761 0.000000000069 -1917.50527882 18 1.912291977479e+03 -7.128396407021e+03 2.002571553671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17414913e-01 5.06127480e-01 6.59430022e-02 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 17 17 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002368272 -0.053978043 -0.004622604 -0.045152821 0.016227672 0.030581504 0.004570070 0.025646248 -0.050927961 0.012296518 0.008046459 0.002055141 -0.011154936 0.006683604 0.000286509 0.046971656 -0.044659465 0.025372003 -0.000970318 -0.005211586 -0.003001148 0.006743577 0.006251747 0.011267526 0.000026207 -0.002534873 -0.000176122 0.008406201 0.017185925 0.003374504 0.003751411 -0.004954119 0.000249427 -0.011990423 0.008484529 0.004734948 -0.040749617 0.034500263 -0.020228927 0.024456520 0.000789606 0.014559592 -0.002711112 -0.002002800 -0.000534970 -0.001367014 -0.001083941 -0.002350491 0.001103349 -0.004453211 -0.005928863 0.002610379 -0.004661938 -0.001380322 0.000168108 0.000468154 -0.000897688 -0.000352660 0.000440904 0.000426425 -0.008171803 -0.002087660 -0.002059414 -0.004608247 -0.000966327 -0.002574513 0.003658050 0.004467302 -0.003335593 -0.000962977 0.001588061 0.006350595 0.002848220 -0.006026954 -0.000514711 0.006694019 0.000335486 0.001234994 0.001519370 0.001504958 -0.001959841 0.053978043 0.015738845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1917.53380150856 -1917.53382441316 -0.000022904601 -1917.53382419270 0.000000220456 -1917.53382451429 -0.000000321590 -1917.53382451903 -0.000000004735 -1917.53382453467 -0.000000015641 -1917.53382453523 -0.000000000564 -1917.53382453526 -0.000000000033 -1917.53382453523 0.000000000032 -1917.53382454 9 1.911144099649e+03 -7.112043529122e+03 1.995145226234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.737851 -100.737336 -100.737041 -18.843579 -18.804007 -18.768801 -10.098539 -10.078223 -9.980524 -9.964174 -9.942130 -9.894192 -9.890503 -9.881737 -9.216365 -9.215891 -9.215697 -7.043180 -7.042778 -7.042739 -7.028152 -7.027702 -7.027638 -7.027289 -7.027166 -7.026820 -1.051843 -0.976067 -0.938204 -0.871777 -0.778134 -0.777860 -0.734360 -0.714165 -0.665150 -0.639788 -0.590889 -0.552934 -0.532269 -0.520382 -0.493954 -0.470079 -0.455962 -0.443479 -0.437662 -0.432599 -0.421662 -0.404270 -0.390547 -0.389801 -0.374358 -0.361888 -0.345684 -0.335141 -0.319757 -0.317652 -0.314346 -0.309753 -0.299575 -0.297259 -0.292406 -0.290861 -0.289452 -0.280857 -0.278191 -0.267335 -0.263088 -0.214132 -0.114555 -0.104547 -0.058514 -0.012745 0.022955 0.046752 0.071393 0.085311 0.092087 0.096019 0.106501 0.120033 0.135139 0.145111 0.149166 0.156398 0.160197 0.174767 0.177101 0.179673 0.189315 0.196036 0.201147 0.209225 0.228060 0.236355 0.249206 0.254158 0.266545 0.275800 0.279934 0.292886 0.296403 0.301801 0.309672 0.312248 0.326708 0.332747 0.348584 0.355692 0.364954 0.370227 0.395439 0.419079 0.427500 0.440198 0.448075 0.473290 0.482570 0.509779 0.524647 0.546073 0.566641 0.573073 0.603465 0.627836 0.638314 0.660612 0.690954 0.704550 0.706453 0.716173 0.730547 0.756798 0.765747 0.803121 0.825323 0.832486 0.855015 0.880593 0.888060 0.897853 0.912343 0.927938 0.954974 0.972052 0.996967 1.018223 1.021276 1.037583 1.048774 1.082445 1.086357 1.100931 1.109934 1.123080 1.136778 1.170582 1.213521 1.228433 1.237856 1.298916 1.409464 1.665951 1.673670 1.743410 5.836580 5.838954 5.857765 5.864811 5.877193 5.882218 5.884611 5.888522 5.892275 8.547191 8.669059 8.712269 22.322917 22.435872 22.483118 22.499386 22.572819 22.587121 22.642108 22.667619 41.473374 41.503752 41.527042 217.418458 217.546603 217.596765 137.016944 137.016946 137.016902 29.115457 29.116559 29.117920 15.960744 15.957131 15.958105 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74388 1.22395 0.97502 1.01086 1.09986 0.90324 1.80190 1.78409 1.80040 0.22711 0.22904 0.22720 0.91575 0.68352 0.89692 0.90355 0.55948 0.86240 0.74388 1.22395 0.97495 1.01120 1.09732 0.90962 1.78780 1.79971 1.79882 0.22875 0.22748 0.22758 0.73056 0.88562 0.87386 0.63120 0.86420 0.86318 0.74388 1.22395 0.97500 1.01104 1.09763 0.90886 1.79086 1.80328 1.79215 0.22840 0.22711 0.22835 0.77022 0.93225 0.78620 0.69416 0.93928 0.73774 1.13239 0.85938 0.94596 0.90592 1.12237 1.02835 1.25961 0.34228 0.22968 0.43058 1.13239 0.85929 0.95142 0.89420 1.22359 1.00247 1.19273 0.43154 0.16039 0.38688 1.13258 0.85907 0.98300 0.85723 1.03905 1.26260 1.06168 0.36748 0.41021 0.21352 1.17428 0.81421 0.72590 0.61509 0.86330 0.87902 0.92258 0.08393 0.10200 0.19332 1.17444 0.81415 0.74578 0.61952 0.92515 0.73317 0.91925 0.10178 0.04463 0.17095 1.17430 0.81433 0.72402 0.60655 0.87315 0.86652 0.91152 0.09356 0.10987 0.17313 1.17439 0.81420 0.74716 0.59035 0.77080 0.89056 0.93464 0.05698 0.13794 0.17181 1.17426 0.81438 0.72551 0.68352 0.86815 0.91585 0.91593 0.14003 0.22146 0.22554 1.17446 0.81410 0.75346 0.62905 0.92017 0.78949 0.86731 0.11116 0.09297 0.13677 1.17458 0.81411 0.80492 0.14026 0.76502 0.81632 0.87050 0.13343 -0.01055 -0.00115 1.17484 0.81361 0.70559 1.08363 0.76924 0.80608 0.81474 0.18208 0.19137 0.19191 0.51115 0.28183 0.51196 0.28354 0.51418 0.29758 0.51779 0.27945 0.51375 0.29363 0.51343 0.28852 0.51203 0.26456 0.50882 0.28423 0.51082 0.27858 0.51065 0.27716 0.51116 0.27164 0.51155 0.25211 0.50378 0.22771 Mulliken charges: 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 Cl Cl Cl O O O C C C C C C C C H H H H H H H H H H H H H 0.151819 0.120337 0.109628 -0.256520 -0.234913 -0.186412 -0.373656 -0.248807 -0.346941 -0.288838 -0.684622 -0.288936 0.492552 -0.733089 0.207019 0.204502 0.188245 0.202762 0.192615 0.198045 0.223411 0.206954 0.210598 0.212197 0.217197 0.236341 0.268511 0.00000 1.23568744e-01 7.90801734e-01 -2.85494567e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3141 2.0100 -0.7257 2.1600 -106.1279 -99.6499 -109.0150 -7.0766 -3.0353 0.1034 -1.1970 5.2810 -4.0841 -7.0766 -3.0353 0.1034 -36.9234 121.3989 132.7155 -24.8137 24.9650 38.7441 -4.3657 36.7556 47.5805 -6.6173 -4367.4692 -1616.7653 -901.2998 -206.1019 -352.0212 -188.2156 -217.1959 -345.1823 -213.1691 -1043.1895 -876.5627 -446.8880 -90.7733 -139.3310 -71.1889 0 -1917.5338245 4.481E-9 4.699E-5 -0.8899122,3.926325,-3.0364128,-5.2612932,-2.2566606,0.0768842 C01 [X(C8H13Cl3O3)] 0.1235687 0.7908017 -0.2854946 @ 0.000020359 0.000135384 -0.000035986 -0.000029170 -0.000014039 -0.000027580 -0.000048932 0.000027184 0.000049385 0.000052624 -0.000030467 -0.000002094 -0.000050031 -0.000124076 -0.000025654 -0.000037159 -0.000059432 -0.000041223 0.000018993 -0.000041566 -0.000027943 0.000062927 0.000048211 0.000068931 -0.000035114 0.000039446 0.000023058 -0.000088835 -0.000016207 -0.000072092 0.000014592 0.000004204 0.000005769 0.000108526 0.000133247 0.000123632 0.000039437 0.000004845 -0.000025903 0.000010407 -0.000174860 0.000056248 0.000007064 -0.000005189 0.000003279 -0.000011543 0.000014932 0.000005591 -0.000040536 -0.000009158 -0.000015352 0.000007208 0.000010637 -0.000030832 -0.000002186 0.000005691 -0.000003185 0.000007168 0.000002053 -0.000006565 0.000028645 -0.000018069 0.000019441 -0.000005263 0.000028608 -0.000016562 0.000003436 0.000006640 -0.000003824 0.000004066 0.000000762 -0.000003047 0.000008812 0.000002898 0.000005081 -0.000027235 -0.000021352 -0.000007650 -0.000018261 0.000049672 -0.000014921 250.44279999999992 AuxInfo=1/0/N:11,9,7,8,10,12,13,14,1,2,3,6,4,5/E:(9,10,11)/CRV:7.3,12.1/rA:27ClClClOOO1CCCCCCC3CHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s4;s9;s5s10;s5s6;s1s2s3s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000242389 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H13Cl3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.44279999999992 0 1 AuxInfo=1/0/N:11,9,7,8,10,12,13,14,1,2,3,6,4,5/E:(9,10,11)/CRV:7.3,12.1/rA:27ClClClOOO1CCCCCCC3CHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s4;s9;s5s10;s5s6;s1s2s3s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27393.inp" -scrdir="/scratch/" chk=000242389-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242389 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 35 35 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000210 0.000069 0.110273 0.032443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.250977e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1288.2203833789 190 424 190 68 68 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.44279999999992 AuxInfo=1/0/N:11,9,7,8,10,12,13,14,1,2,3,6,4,5/E:(9,10,11)/CRV:7.3,12.1/rA:27ClClClOOO1CCCCCCC3CHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s4;s9;s5s10;s5s6;s1s2s3s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.019991 0.000000 3.021700 3.045065 0.000000 6.440118 6.265047 5.010889 0.000000 4.018557 3.055009 3.070949 3.272992 0.000000 2.978256 3.777275 3.765418 4.133036 2.338210 0.000000 6.632917 7.288590 5.099654 2.425357 4.751974 4.985001 0.000000 5.602138 5.880956 4.022869 1.478149 3.234273 3.802632 1.530617 0.000000 6.390950 7.502177 4.914826 3.826182 5.441173 5.386745 1.547350 2.558921 0.000000 6.269603 5.453934 4.810404 1.456272 2.481051 3.996056 3.752186 2.472532 5.011700 0.000000 7.753671 9.030843 6.376524 4.991764 6.956157 6.783948 2.567623 3.933471 1.543758 6.301138 0.000000 5.260593 4.405705 4.454192 2.520789 1.502818 2.842138 4.576994 3.140494 5.625641 1.534093 7.026305 0.000000 2.792648 2.795036 2.796982 3.970499 1.373362 1.244145 4.953636 3.583850 5.355467 3.566309 6.857345 2.468456 0.000000 1.839438 1.862802 1.868992 5.155949 2.391121 2.478063 5.762109 4.483924 5.825787 4.740771 7.329146 3.813152 1.555249 0.000000 7.019877 7.843064 5.886751 2.612994 5.180171 5.072977 1.107389 2.156469 2.186438 4.050274 2.805055 4.773463 5.290487 6.283665 0.000000 7.543222 7.911016 5.695857 2.658652 5.315546 5.895325 1.107155 2.160804 2.189933 3.922586 2.809879 5.038264 5.737039 6.517284 1.777753 0.000000 5.476830 5.439835 3.355138 2.129823 3.081775 4.140787 2.194487 1.112050 2.851401 2.625236 4.280358 3.340465 3.589938 4.176634 3.094785 2.518302 0.000000 4.681560 5.333682 3.633902 2.128312 2.863195 2.830686 2.179794 1.111014 2.796179 2.874969 4.232736 2.974591 2.810554 3.774355 2.523938 3.088256 1.802401 0.000000 6.250196 7.167038 4.363402 4.154828 5.372861 5.625773 2.184859 2.795888 1.109134 5.131706 2.180210 5.773274 5.361280 5.582387 3.101004 2.544991 2.634469 3.125017 0.000000 5.607366 7.088920 4.608440 4.120637 5.234411 4.754435 2.183316 2.788578 1.108928 5.224243 2.180834 5.538335 4.877233 5.305665 2.539537 3.102203 3.186228 2.565685 1.775756 0.000000 7.259273 6.282765 5.887072 2.038341 3.385739 4.823239 4.429898 3.366310 5.824999 1.104836 6.988501 2.152123 4.497701 5.733524 4.570515 4.438651 3.605095 3.834304 6.017192 6.109097 0.000000 6.323158 5.196359 4.403577 2.129516 2.543763 4.493609 4.011136 2.723477 5.118947 1.112038 6.443930 2.167367 3.778019 4.642738 4.564302 4.031691 2.400687 3.270575 5.000207 5.433156 1.800344 0.000000 8.563810 9.569699 6.882875 5.155448 7.391055 7.510572 2.832527 4.257625 2.197823 6.450860 1.106171 7.379474 7.475891 7.962696 3.167078 2.622920 4.490292 4.798707 2.545576 3.107215 7.043563 6.501314 0.000000 8.104203 9.511139 7.041833 5.127132 7.290301 6.878375 2.830510 4.252317 2.197228 6.524625 1.106187 7.195760 7.134741 7.770248 2.615300 3.168321 4.836252 4.452389 3.106446 2.546128 7.122074 6.841338 1.785739 0.000000 7.862338 9.365928 6.583152 5.941425 7.577283 7.280698 3.532475 4.753893 2.202028 7.188418 1.105253 7.813454 7.347076 7.629437 3.820858 3.826736 4.979518 4.920022 2.526161 2.526270 7.946970 7.267966 1.787535 1.787440 0.000000 5.796485 4.449196 5.114304 3.428551 2.074311 3.520051 5.625197 4.197243 6.709371 2.185975 8.105493 1.103838 3.097149 4.307073 5.806485 6.001455 4.300820 4.075864 6.815084 6.638372 2.379686 2.638252 8.416940 8.273347 8.903095 0.000000 5.186672 4.877816 4.898206 2.653895 2.139351 2.371063 4.517163 3.238951 5.549031 2.197372 6.878375 1.103742 2.523679 4.055107 4.480015 5.132198 3.747509 2.828755 5.886389 5.322458 2.677520 3.076848 7.340464 6.893508 7.666835 1.814717 0.000000 C8H13Cl3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.44279999999992 AuxInfo=1/0/N:11,9,7,8,10,12,13,14,1,2,3,6,4,5/E:(9,10,11)/CRV:7.3,12.1/rA:27ClClClOOO1CCCCCCC3CHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s4;s9;s5s10;s5s6;s1s2s3s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5987519 0.2550568 0.2109394 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= 7503 NPrTT= 35841 LenC2= 6479 LenP2D= 19866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.61D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 179 179 179 179 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1917.21158620016 -1914.88508383208 2.326502368078 -1916.75388470901 -1.868800876937 -1917.43828183141 -0.684397122395 -1917.40280456405 0.035477267362 -1917.50334704863 -0.100542484584 -1917.53222181327 -0.028874764636 -1917.53357470103 -0.001352887759 -1917.53381527542 -0.000240574390 -1917.53383513977 -0.000019864348 -1917.53387945576 -0.000044315991 -1917.53387904986 0.000000405899 -1917.53387989539 -0.000000845534 -1917.53387991694 -0.000000021548 -1917.53388009107 -0.000000174136 -1917.53388009472 -0.000000003642 -1917.53388009481 -0.000000000092 -1917.53388009482 -0.000000000013 -1917.53388009484 -0.000000000017 -1917.53388009 19 1.911143842991e+03 -7.112043083308e+03 1.995144976843e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121559. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.88D-15 1.19D-09 XBig12= 1.62D+02 4.15D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.88D-15 1.19D-09 XBig12= 9.25D+01 1.52D+00. 81 vectors produced by pass 2 Test12= 9.88D-15 1.19D-09 XBig12= 6.09D-01 1.58D-01. 81 vectors produced by pass 3 Test12= 9.88D-15 1.19D-09 XBig12= 7.59D-04 2.97D-03. 52 vectors produced by pass 4 Test12= 9.88D-15 1.19D-09 XBig12= 3.72D-07 4.43D-05. 8 vectors produced by pass 5 Test12= 9.88D-15 1.19D-09 XBig12= 1.90D-11 4.52D-07. 3 vectors produced by pass 6 Test12= 9.88D-15 1.19D-09 XBig12= 2.78D-15 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 387 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.884 -5.040 131.213 -3.320 -7.915 110.234 197.835 -10.423 205.637 -5.494 -26.860 228.004 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1243.100S 2018-01-17T12:09:49.000+01:00 -100.73788 -100.73734 -100.73702 -18.84357 -18.80401 -18.76880 -10.09854 -10.07822 -9.98053 -9.96418 -9.94214 -9.89419 -9.89050 -9.88174 -9.21639 -9.21590 -9.21568 -7.04320 -7.04279 -7.04273 -7.02818 -7.02773 -7.02765 -7.02727 -7.02717 -7.02680 -1.05184 -0.97606 -0.93820 -0.87178 -0.77813 -0.77787 -0.73436 -0.71417 -0.66515 -0.63979 -0.59089 -0.55293 -0.53227 -0.52038 -0.49396 -0.47008 -0.45596 -0.44348 -0.43767 -0.43260 -0.42166 -0.40427 -0.39055 -0.38980 -0.37436 -0.36189 -0.34568 -0.33514 -0.31976 -0.31766 -0.31434 -0.30976 -0.29957 -0.29726 -0.29241 -0.29086 -0.28946 -0.28086 -0.27820 -0.26733 -0.26309 -0.21413 -0.11456 -0.10455 -0.05851 -0.01275 0.02295 0.04674 0.07140 0.08531 0.09207 0.09602 0.10650 0.12003 0.13514 0.14510 0.14917 0.15639 0.16019 0.17476 0.17710 0.17967 0.18931 0.19603 0.20114 0.20922 0.22807 0.23635 0.24920 0.25416 0.26654 0.27579 0.27993 0.29290 0.29638 0.30179 0.30966 0.31224 0.32671 0.33275 0.34858 0.35569 0.36494 0.37022 0.39544 0.41907 0.42749 0.44020 0.44808 0.47329 0.48256 0.50976 0.52464 0.54605 0.56663 0.57305 0.60346 0.62782 0.63830 0.66061 0.69094 0.70456 0.70644 0.71618 0.73050 0.75681 0.76573 0.80314 0.82534 0.83247 0.85502 0.88062 0.88807 0.89785 0.91234 0.92793 0.95498 0.97207 0.99697 1.01822 1.02128 1.03759 1.04878 1.08245 1.08636 1.10093 1.10993 1.12310 1.13679 1.17058 1.21352 1.22847 1.23787 1.29892 1.40947 1.66595 1.67366 1.74339 5.83659 5.83896 5.85776 5.86481 5.87718 5.88221 5.88464 5.88852 5.89229 8.54718 8.66904 8.71227 22.32292 22.43587 22.48312 22.49938 22.57281 22.58711 22.64210 22.66762 41.47338 41.50375 41.52704 217.41845 217.54658 217.59677 1-A. Mulliken charges: 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 Cl Cl Cl O O O C C C C C C C C H H H H H H H H H H H H H 0.151766 0.120326 0.109619 -0.256447 -0.234831 -0.186403 -0.373554 -0.249129 -0.346865 -0.288929 -0.684711 -0.289093 0.492504 -0.732983 0.207011 0.204490 0.188340 0.202842 0.192594 0.198025 0.223431 0.206980 0.210619 0.212210 0.217220 0.236370 0.268597 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl O O O C C C C C C C C 0.151766 0.120326 0.109619 -0.256447 -0.234831 -0.186403 0.037947 0.142053 0.043753 0.141483 -0.044661 0.215874 0.492504 -0.732983 0.00000 1.91226226e-01 6.71372691e-01 -4.84612392e-01 1.34883812e+02 -5.04009036e+00 1.31213408e+02 -3.32043542e+00 -7.91454286e+00 1.10233712e+02 -1.7073 -0.0012 -0.0011 -0.0006 5.3638 8.6815 13.6667 28.7268 34.1258 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 13.2299 28.7083 34.0871 45.3761 49.9784 76.1488 98.8438 123.2074 128.8883 151.7708 189.1861 214.8031 228.4854 250.4695 264.2970 286.0786 295.7162 316.9267 364.0382 383.0726 392.9745 427.6696 498.6384 605.3722 701.5377 732.8751 741.1198 754.2286 787.9931 809.2686 837.7676 902.0142 926.3653 937.9494 939.8271 1005.6207 1038.8584 1076.7724 1084.3742 1089.2795 1124.0830 1148.4865 1158.0407 1211.3647 1224.7093 1265.6163 1279.4382 1285.4987 1286.1079 1345.0232 1346.8830 1364.4744 1384.6243 1390.8410 1438.3946 1448.1401 1469.5429 1473.6456 1476.5228 1482.7124 1491.0162 1647.2738 2933.8042 2955.9009 2968.6173 2974.7603 2989.3366 2991.0959 3012.2047 3024.4235 3054.9486 3061.7804 3073.4396 3075.4717 3105.5139 11.2124 6.7611 6.3714 1.8108 4.3226 6.5868 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