Gaussian 09 GINC-KIMIK2063 CBGUSER 000260026 EM64L-G09RevD.01 20-Feb-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 262.4534999999999 0 1 AuxInfo=1/0/N:15,14,13,12,9,8,11,7,10,1,2,3,6,5,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:20ClClClOOO1CC3C3CC3C3C3C3C3HHHHH/rB:;;;;;s4s5;s7;s8;s1s2s3s7;s4s6s9;s8;s9;s12;s13s14;s12;s13;s14;s5;s15;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14402.inp" -scrdir="/scratch/" chk=000260026.chk nprocshared=4 mem=3GB #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 000260026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 7 7 8 8 9 9 12 12 13 13 14 14 15 10 10 10 7 11 7 19 11 8 10 9 12 11 13 14 16 15 17 15 18 20 1.75 1.7465 1.752 1.455 1.4334 1.3922 0.9978 1.1907 1.5154 1.5541 1.4184 1.3795 1.4853 1.3831 1.4128 1.0909 1.411 1.0911 1.3929 1.092 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 4 4 4 5 5 8 7 7 9 8 8 11 1 1 1 2 2 3 4 4 6 8 8 14 9 9 15 12 12 15 13 13 14 4 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 11 19 5 8 10 8 10 10 9 12 12 11 13 13 2 3 7 3 7 7 6 9 9 14 16 16 15 17 17 15 18 18 14 20 20 110.7557 111.1623 107.8719 105.4779 105.3375 111.0199 109.8387 116.7065 107.8306 130.7716 121.3911 109.4333 121.0969 129.4685 109.5214 108.9014 108.9304 109.5889 110.2703 109.6047 117.984 106.4885 135.5275 117.5577 121.6191 120.8226 117.7596 121.2822 120.9582 121.2156 118.9019 119.8824 120.9755 119.0882 119.9362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 19 19 19 4 4 5 5 10 10 4 4 4 5 5 5 8 8 8 7 7 12 12 7 7 9 9 8 8 13 13 8 8 11 11 8 8 16 16 9 9 17 17 12 12 18 18 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 11 11 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 8 10 6 9 4 8 10 9 12 9 12 9 12 1 2 3 1 2 3 1 2 3 11 13 11 13 14 16 14 16 4 6 4 6 15 17 15 17 15 18 15 18 14 20 14 20 13 20 13 20 117.6036 -1.1047 -125.1262 -178.7813 1.2237 34.8462 149.952 -79.4708 0.5415 179.5891 -116.0448 63.0029 117.0636 -63.8887 -55.9307 64.2848 -174.9887 59.9981 -179.7864 -59.0599 -172.5303 -52.3148 68.4117 0.1875 179.8283 -178.9676 0.6732 -179.6005 0.122 -0.6626 179.0599 -0.8582 179.1481 179.5402 -0.4534 -0.2118 179.8531 179.3494 -0.5856 0.2294 -179.8591 -179.4954 0.416 -0.2185 179.921 179.7167 -0.1437 0.2133 -179.9274 -179.6972 0.162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 120 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 20 20 20 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= 6328 NPrTT= 31203 LenC2= 5653 LenP2D= 18342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.24D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00505 0.00808 0.01008 0.01296 0.01488 0.01750 0.02007 0.02060 0.02071 0.02133 0.02178 0.02204 0.04460 0.05751 0.07118 0.08819 0.08892 0.11654 0.14524 0.15851 0.15999 0.16004 0.16017 0.16214 0.18523 0.20586 0.22007 0.22818 0.24474 0.24875 0.25013 0.25156 0.25563 0.27773 0.28752 0.30237 0.30460 0.32187 0.32985 0.34585 0.34668 0.34697 0.34775 0.35750 0.37881 0.40318 0.41222 0.43509 0.45671 0.46031 0.47294 0.48088 0.48452 1.07294 RFO step: Lambda=-5.14124433D-06. 1 2 3 0.00165791 0.00000305 0.00000000 0.00000387 0.00000296 0.00000296 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.53547 3.49204 3.51873 2.81726 2.74062 2.69404 1.88243 2.33353 2.88057 2.97590 2.66527 2.65170 2.80384 2.65940 2.67865 2.06441 2.67055 2.06801 2.68072 2.06957 2.06902 1.91717 1.90763 1.92972 1.82734 1.83362 1.90359 1.93670 2.02780 1.89542 2.27483 2.11140 1.92162 2.12560 2.23553 1.90738 1.87825 1.90242 1.90465 1.94324 1.92667 2.11995 1.86319 2.30003 2.05372 2.11803 2.11140 2.05369 2.10088 2.12859 2.11768 2.08278 2.08271 2.10399 2.09376 2.08539 2.04000 -0.00783 -2.15263 -3.12911 0.00784 1.02947 3.02978 -0.99795 0.00485 3.08629 -2.06081 1.02063 2.01827 -1.18348 -1.04782 1.05761 -3.10730 1.03809 -3.13966 -1.02138 -3.05770 -0.95227 1.16601 -0.00021 3.11179 -3.08833 0.02366 -3.09786 0.03528 -0.02277 3.11037 -0.00469 3.13159 -3.11432 0.02196 -0.00628 -3.14070 3.10000 -0.03442 0.00579 -3.14061 -3.12738 0.00940 -0.01073 3.14067 3.12357 -0.00821 0.01108 -3.14028 -3.12571 0.00612 0.00041 -0.00016 0.00035 0.00043 -0.00024 -0.00038 -0.00006 0.00093 0.00018 0.00087 0.00002 0.00010 0.00014 -0.00002 0.00013 0.00001 0.00012 0.00003 0.00010 0.00000 0.00001 -0.00003 0.00009 0.00001 -0.00005 -0.00004 0.00010 0.00000 -0.00003 -0.00006 0.00009 -0.00003 0.00006 0.00005 -0.00010 0.00018 0.00012 -0.00028 0.00018 -0.00008 -0.00011 0.00032 0.00008 -0.00039 0.00002 0.00008 -0.00010 0.00002 0.00008 -0.00011 -0.00002 -0.00008 0.00011 -0.00004 -0.00010 0.00013 0.00006 -0.00003 0.00004 0.00004 0.00002 -0.00007 -0.00006 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00006 -0.00007 -0.00003 -0.00004 0.00006 -0.00004 -0.00006 0.00005 0.00007 0.00005 0.00016 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00003 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00028 -0.00010 0.00013 0.00042 0.00011 0.00005 -0.00022 0.00032 0.00042 0.00143 -0.00010 0.00013 0.00036 0.00003 0.00026 0.00015 0.00032 0.00012 0.00021 0.00005 0.00005 -0.00016 -0.00031 0.00076 0.00004 0.00006 0.00026 -0.00005 -0.00098 -0.00003 0.00004 0.00001 0.00004 -0.00001 -0.00002 0.00057 0.00057 0.00015 0.00021 -0.00055 -0.00090 0.00052 0.00011 -0.00058 0.00013 0.00017 -0.00030 0.00013 0.00023 -0.00036 -0.00014 -0.00024 0.00038 -0.00010 -0.00030 0.00040 -0.00046 -0.00117 -0.00010 0.00059 0.00091 -0.00428 -0.00366 -0.00478 0.00100 0.00131 -0.00004 0.00028 0.00058 0.00090 0.00072 0.00118 0.00046 0.00162 0.00209 0.00137 0.00115 0.00161 0.00089 -0.00047 -0.00022 -0.00076 -0.00050 -0.00001 -0.00026 0.00034 0.00009 -0.00026 0.00012 -0.00054 -0.00016 0.00028 0.00036 0.00059 0.00067 0.00002 0.00012 0.00026 0.00037 0.00008 -0.00036 0.00000 -0.00044 -0.00023 0.00020 -0.00034 0.00010 0.00071 -0.00093 0.00071 0.00091 -0.00091 -0.00116 0.00007 0.00055 0.00036 0.00226 0.00015 0.00000 0.00002 -0.00017 0.00011 -0.00010 0.00003 -0.00002 -0.00005 -0.00005 -0.00003 0.00028 0.00110 -0.00105 -0.00045 -0.00116 0.00145 0.00030 0.00063 0.00000 0.00019 -0.00022 0.00006 0.00020 -0.00024 0.00030 -0.00048 -0.00177 0.00134 0.00044 0.00013 0.00092 0.00011 -0.00104 0.00002 0.00043 -0.00045 -0.00003 0.00049 -0.00046 0.00006 -0.00046 0.00040 -0.00006 -0.00052 0.00057 0.00200 0.00106 0.00112 0.00033 -0.00093 -0.00143 -0.00172 0.00046 -0.00080 -0.00123 -0.00004 -0.00046 -0.00220 -0.00262 -0.00019 -0.00071 0.00138 -0.00197 -0.00249 -0.00040 0.00080 0.00029 0.00238 0.00026 0.00083 0.00062 0.00119 -0.00099 -0.00022 -0.00146 -0.00069 0.00040 -0.00102 -0.00022 -0.00165 -0.00022 0.00015 0.00047 0.00084 0.00083 0.00072 0.00006 -0.00005 -0.00042 0.00024 -0.00079 -0.00014 0.00011 -0.00055 0.00022 -0.00044 0.00098 -0.00103 0.00084 0.00132 -0.00080 -0.00111 -0.00015 0.00087 0.00078 0.00369 0.00004 0.00013 0.00038 -0.00015 0.00037 0.00005 0.00035 0.00010 0.00016 0.00000 0.00002 0.00012 0.00079 -0.00030 -0.00041 -0.00110 0.00171 0.00025 -0.00035 -0.00003 0.00024 -0.00021 0.00011 0.00018 -0.00027 0.00087 0.00009 -0.00162 0.00155 -0.00011 -0.00077 0.00142 0.00021 -0.00164 0.00015 0.00060 -0.00075 0.00010 0.00071 -0.00081 -0.00008 -0.00070 0.00077 -0.00016 -0.00082 0.00097 0.00153 -0.00011 0.00103 0.00091 -0.00002 -0.00571 -0.00538 -0.00432 0.00019 0.00008 -0.00007 -0.00018 -0.00161 -0.00172 0.00053 0.00048 0.00184 -0.00035 -0.00040 0.00097 0.00195 0.00190 0.00327 -0.00022 0.00061 -0.00014 0.00069 -0.00101 -0.00048 -0.00112 -0.00059 0.00014 -0.00090 -0.00076 -0.00181 0.00006 0.00051 0.00105 0.00151 0.00085 0.00085 0.00032 0.00032 -0.00033 -0.00012 -0.00079 -0.00058 -0.00012 -0.00035 -0.00012 -0.00034 3.53645 3.49101 3.51957 2.81858 2.73982 2.69294 1.88227 2.33441 2.88136 2.97959 2.66531 2.65184 2.80421 2.65925 2.67902 2.06445 2.67090 2.06811 2.68089 2.06957 2.06905 1.91729 1.90843 1.92942 1.82693 1.83252 1.90530 1.93695 2.02745 1.89539 2.27507 2.11119 1.92173 2.12578 2.23526 1.90825 1.87834 1.90080 1.90620 1.94314 1.92590 2.12137 1.86340 2.29840 2.05387 2.11863 2.11065 2.05379 2.10159 2.12777 2.11760 2.08209 2.08349 2.10383 2.09294 2.08637 2.04153 -0.00794 -2.15160 -3.12819 0.00782 1.02377 3.02439 -1.00227 0.00504 3.08637 -2.06088 1.02045 2.01665 -1.18520 -1.04729 1.05809 -3.10545 1.03774 -3.14006 -1.02041 -3.05575 -0.95037 1.16928 -0.00043 3.11240 -3.08847 0.02436 -3.09886 0.03480 -0.02389 3.10978 -0.00455 3.13068 -3.11508 0.02015 -0.00622 -3.14019 3.10106 -0.03291 0.00664 -3.13976 -3.12707 0.00972 -0.01106 3.14055 3.12278 -0.00879 0.01095 -3.14063 -3.12583 0.00578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000933 0.000170 0.007070 0.001657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.873079e-06 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 1 2 3 4 4 5 5 6 7 7 8 8 9 9 12 12 13 13 14 14 15 10 10 10 7 11 7 19 11 8 10 9 12 11 13 14 16 15 17 15 18 20 1.8709 1.8479 1.862 1.4908 1.4503 1.4256 0.9961 1.2349 1.5243 1.5748 1.4104 1.4032 1.4837 1.4073 1.4175 1.0924 1.4132 1.0943 1.4186 1.0952 1.0949 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0009|-DE/DX = 0.0002|-DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 4 4 4 5 5 8 7 7 9 8 8 11 1 1 1 2 2 3 4 4 6 8 8 14 9 9 15 12 12 15 13 13 14 4 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 11 19 5 8 10 8 10 10 9 12 12 11 13 13 2 3 7 3 7 7 6 9 9 14 16 16 15 17 17 15 18 18 14 20 20 109.8458 109.2994 110.5649 104.6989 105.0589 109.0677 110.9648 116.1844 108.5997 130.3384 120.9746 110.1005 121.7878 128.0862 109.2848 107.6159 109.0004 109.1283 111.3395 110.3903 121.4641 106.753 131.7822 117.6697 121.3542 120.9744 117.668 120.3715 121.9592 121.334 119.3348 119.3307 120.5499 119.9635 119.4842 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 11 11 11 7 7 19 19 19 4 4 5 5 10 10 4 4 4 5 5 5 8 8 8 7 7 12 12 7 7 9 9 8 8 13 13 8 8 11 11 8 8 16 16 9 9 17 17 12 12 18 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 7 7 7 11 11 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 8 10 6 9 4 8 10 9 12 9 12 9 12 1 2 3 1 2 3 1 2 3 11 13 11 13 14 16 14 16 4 6 4 6 15 17 15 17 15 18 15 18 14 20 14 20 13 20 13 116.8831 -0.4488 -123.3364 -179.2848 0.449 58.9845 173.5934 -57.1781 0.2778 176.8313 -118.0755 58.4779 115.6382 -67.8084 -60.0358 60.5966 -178.035 59.4783 -179.8893 -58.5209 -175.1934 -54.561 66.8074 -0.0121 178.2922 -176.9485 1.3558 -177.4942 2.0215 -1.3045 178.2112 -0.2687 179.4267 -178.4374 1.258 -0.3596 -179.9486 177.6171 -1.9719 0.3318 -179.9437 -179.1859 0.5387 -0.6149 179.9473 178.9672 -0.4706 0.6348 -179.9248 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74385 1.22399 0.97474 1.01039 1.09256 0.89469 1.78771 1.79837 1.80222 0.22830 0.22710 0.22680 0.73561 0.87467 0.92315 0.57629 0.76865 0.88562 0.74385 1.22399 0.97470 1.01047 1.09373 0.89194 1.80145 1.80271 1.78413 0.22681 0.22657 0.22863 0.91362 0.93156 0.68965 0.86573 0.87796 0.49811 0.74385 1.22399 0.97467 1.01050 1.09257 0.89437 1.80250 1.78231 1.80350 0.22670 0.22885 0.22657 0.92731 0.66540 0.94110 0.90276 0.44213 0.90253 1.13244 0.85916 0.95381 0.90141 1.12025 1.02584 1.27041 0.28735 0.21035 0.46034 1.13226 0.85947 0.94263 0.89414 1.21938 1.21092 1.04354 0.38201 0.41307 0.26918 1.13247 0.85916 0.98012 0.82583 1.28733 1.10077 1.01840 0.41180 0.18323 0.34052 1.17450 0.81375 0.75541 0.41633 0.92233 0.75868 0.79537 0.06742 0.10270 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-101.3347 35.7255 124.8022 15.9753 -654.9407 -571.1949 -321.9665 -1.5998 35.9017 -25.8843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.4534999999999 AuxInfo=1/0/N:15,14,13,12,9,8,11,7,10,1,2,3,6,5,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:20ClClClOOO1CC3C3CC3C3C3C3C3HHHHH/rB:;;;;;s4s5;s7;s8;s1s2s3s7;s4s6s9;s8;s9;s12;s13s14;s12;s13;s14;s5;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.032915 0.000000 3.012630 3.022741 0.000000 3.044511 3.089158 4.117991 0.000000 3.125211 4.113421 3.140787 2.397525 0.000000 5.212769 4.426489 6.199186 2.344719 4.465439 0.000000 2.810441 2.830648 2.826727 1.490828 1.425626 3.576946 0.000000 4.240587 3.260192 3.380045 2.387345 2.403303 3.582203 1.524334 0.000000 4.964217 3.679419 4.651774 2.354834 3.354238 2.483521 2.384172 1.410401 0.000000 1.870888 1.847907 1.862033 2.433602 2.473633 4.540500 1.574777 2.630969 3.541552 0.000000 4.422470 3.612551 5.043112 1.450274 3.385147 1.234853 2.407051 2.372557 1.483726 3.489510 0.000000 5.165610 4.041513 3.433624 3.768925 3.138966 4.865714 2.657394 1.403220 2.448546 3.432299 3.704004 0.000000 6.339325 4.703230 5.705337 3.728646 4.593111 3.180166 3.732501 2.461877 1.407294 4.814262 2.599600 2.874054 0.000000 6.489038 4.974669 4.742750 4.734837 4.418286 5.242488 3.889953 2.413626 2.787857 4.716576 4.256370 1.417481 2.459156 0.000000 6.986872 5.254622 5.723907 4.724252 5.013109 4.564716 4.308822 2.806976 2.413414 5.282127 3.837178 2.472439 1.413196 1.418578 0.000000 5.095667 4.312238 2.881537 4.322055 3.145253 5.760666 2.967423 2.181213 3.444477 3.443160 4.551794 1.092437 3.966371 2.190106 3.464013 0.000000 7.032032 5.346828 6.687085 4.237764 5.436010 3.023566 4.556104 3.449890 2.176096 5.633081 2.884742 3.968154 1.094345 3.462044 2.198160 5.060419 0.000000 7.305028 5.789688 5.217767 5.774388 5.204153 6.331890 4.812349 3.408559 3.882934 5.515795 5.350341 2.174789 3.444310 1.095170 2.175731 2.516325 4.361911 0.000000 2.616509 4.351226 3.415041 2.582938 0.996137 4.767369 1.990831 3.275181 4.105254 2.630992 3.821104 4.097341 5.417641 5.397621 5.949999 4.041247 6.185238 6.187781 0.000000 8.070183 6.205774 6.727118 5.758089 6.078600 5.328868 5.402455 3.901674 3.412927 6.351311 4.759453 3.455856 2.177489 2.177159 1.094881 4.358177 2.539376 2.493936 7.022086 0.000000 0.6624279 0.3751027 0.3081694 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= 181 181 181 181 181 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 6328 NPrTT= 31203 LenC2= 5626 LenP2D= 18177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.67D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 20 MxSgA2= 20. 1 Closed 1 0 1 -1950.54860791157 -1949.86874660808 0.679861303495 -1950.61038684899 -0.741640240913 -1950.75620958273 -0.145822733739 -1950.79903003307 -0.042820450339 -1950.81819433157 -0.019164298497 -1950.81972350960 -0.001529178036 -1950.82012249433 -0.000398984729 -1950.82014216275 -0.000019668418 -1950.82014415502 -0.000001992273 -1950.82032259597 -0.000178440943 -1950.82032287485 -0.000000278884 -1950.82032272149 0.000000153358 -1950.82032313459 -0.000000413098 -1950.82032314407 -0.000000009476 -1950.82032314563 -0.000000001566 -1950.82032314572 -0.000000000083 -1950.82032314582 -0.000000000104 -1950.82032314576 0.000000000059 -1950.82032315 19 1.945537354025e+03 -7.442994994977e+03 2.132175385543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136796. IVT= 122366 IEndB= 122366 NGot= 402653184 MDV= 257682109 LenX= 257682109 LenY= 257647812 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.72983888e-01 1.31639511e+00 1.39281584e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 17 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.047129996 -0.027748144 0.012365614 -0.018206845 -0.011493824 -0.050883902 0.008288821 0.053178556 0.006742679 0.004993363 -0.004363877 -0.001500127 0.004801051 0.009208194 0.033462377 -0.027650635 -0.071161554 -0.009360679 -0.000845986 -0.003833296 -0.004847247 0.003627152 -0.017220998 -0.002609858 0.016291527 0.001531011 0.003240507 -0.022172840 -0.006176288 0.014964401 0.014807688 0.056161396 0.005798024 -0.000969448 0.014540908 0.001854992 -0.014874365 -0.002584226 -0.002766646 0.004746271 0.014530059 0.002526103 -0.013275217 -0.009602113 -0.003627203 0.000288308 0.000770044 0.000231438 -0.000904809 -0.002262668 -0.000305588 -0.001349569 0.001768305 -0.000087894 -0.002326599 0.003821971 -0.004704916 -0.002397864 0.000936543 -0.000492076 0.071161554 0.019216791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1950.84417958199 -1950.84519767850 -0.001018096515 -1950.84516157383 0.000036104666 -1950.84521600650 -0.000054432666 -1950.84521581035 0.000000196149 -1950.84550133699 -0.000285526636 -1950.84550108897 0.000000248022 -1950.84550129166 -0.000000202695 -1950.84550177512 -0.000000483465 -1950.84550182568 -0.000000050557 -1950.84550182823 -0.000000002548 -1950.84550182836 -0.000000000136 -1950.84550182838 -0.000000000017 -1950.84550182835 0.000000000031 -1950.84550183 14 1.944395819321e+03 -7.367630701965e+03 2.095157612367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136796. IVT= 122366 IEndB= 122366 NGot= 402653184 MDV= 257682109 LenX= 257682109 LenY= 257647812 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -100.741473 -100.740794 -100.740423 -18.824622 -18.814796 -18.785980 -10.098824 -10.075689 -10.051080 -9.960825 -9.955319 -9.947563 -9.946339 -9.946031 -9.944359 -9.220086 -9.219549 -9.219104 -7.046645 -7.046219 -7.045896 -7.032211 -7.031277 -7.031264 -7.030967 -7.030696 -7.030498 -1.038845 -0.997238 -0.954255 -0.872850 -0.824176 -0.782254 -0.780932 -0.738746 -0.725826 -0.686415 -0.611590 -0.602241 -0.568770 -0.556871 -0.518668 -0.489186 -0.481529 -0.450481 -0.446591 -0.438622 -0.426142 -0.414618 -0.411062 -0.396643 -0.367272 -0.357994 -0.354976 -0.345696 -0.333945 -0.322376 -0.321239 -0.314166 -0.302110 -0.297383 -0.288177 -0.282178 -0.272774 -0.265358 -0.264738 -0.251046 -0.116433 -0.103780 -0.082121 -0.067715 -0.058346 -0.019210 0.034030 0.057801 0.072872 0.079249 0.093605 0.106564 0.115999 0.123328 0.133320 0.158786 0.163493 0.177849 0.194212 0.220835 0.235234 0.237450 0.248222 0.262538 0.272420 0.276852 0.284896 0.294069 0.316570 0.325440 0.328595 0.339889 0.348265 0.368104 0.375669 0.382010 0.390554 0.395861 0.404057 0.414320 0.419991 0.449239 0.458013 0.462538 0.482782 0.516560 0.525730 0.541963 0.570699 0.579748 0.589741 0.595669 0.610599 0.624747 0.633355 0.660389 0.662109 0.674601 0.703204 0.703992 0.720840 0.727575 0.737664 0.770248 0.793746 0.803254 0.828406 0.838295 0.854345 0.866858 0.900797 0.907173 0.915415 0.930565 0.940159 0.968051 0.980519 1.009750 1.025594 1.090870 1.119564 1.127924 1.161154 1.194000 1.223958 1.282315 1.439957 1.652895 1.693673 1.762949 5.839529 5.841803 5.851984 5.870237 5.883887 5.888256 5.891741 5.893547 5.905497 8.559834 8.724023 8.738528 22.240911 22.419603 22.461359 22.524943 22.544678 22.563880 22.644413 22.663994 22.760182 41.488295 41.514636 41.535798 217.438106 217.610643 217.627076 137.016890 137.016875 137.016875 29.115084 29.116352 29.116582 15.961082 15.960679 15.955607 15.951693 15.951300 15.954540 15.955253 15.955134 15.956048 21.398444 21.398229 21.398338 20.478671 20.478270 20.478198 20.497438 20.497812 20.498904 20.498349 20.498141 20.498478 2.343230 2.603828 2.776887 2.345641 1.584695 3.127273 3.143645 1.789888 1.732129 2.053549 1.660951 2.004507 1.968064 1.700351 1.541377 1.755882 1.666063 1.460816 1.852713 2.046116 1.457062 1.612264 1.601967 2.316082 1.955298 1.509670 1.509236 1.661865 2.137164 2.309463 2.341758 2.326072 2.424239 2.461792 2.403747 2.609875 2.576998 1.373359 1.360326 2.472801 2.171990 2.679025 1.822734 2.586719 2.531844 1.972241 1.759273 2.927713 1.974768 1.432672 2.088137 1.539787 1.332890 2.023021 1.776529 2.725217 1.947633 1.242618 1.688796 1.646928 1.492959 1.316805 1.354382 1.636527 1.667172 2.010184 1.820474 1.810777 1.759321 1.892363 1.603151 2.222877 1.498638 1.886771 1.990579 1.805237 1.529621 1.895280 2.212750 2.053693 2.344435 2.571631 1.996008 2.037470 2.095528 2.071232 2.658412 3.000938 2.740161 2.695340 3.062388 2.557369 2.603988 2.524730 2.677016 2.862914 2.757308 2.855396 2.886385 2.937881 2.892608 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2S 19 H 1S 2S 20 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74388 1.22395 0.97512 1.01066 1.09719 0.90619 1.78653 1.79868 1.80118 0.22886 0.22748 0.22725 0.71409 0.87366 0.90512 0.62325 0.82433 0.90225 0.74388 1.22395 0.97510 1.01060 1.09983 0.90119 1.80157 1.80209 1.78275 0.22710 0.22699 0.22915 0.91157 0.91933 0.66626 0.89734 0.89592 0.54211 0.74388 1.22396 0.97502 1.01076 1.09689 0.90469 1.80241 1.78076 1.80334 0.22706 0.22948 0.22699 0.92186 0.63876 0.93418 0.92983 0.49490 0.93241 1.13251 0.85911 0.95906 0.91087 1.10647 1.01757 1.26061 0.29337 0.22348 0.45242 1.13236 0.85937 0.95102 0.90647 1.13299 1.27292 1.03652 0.31570 0.45956 0.29209 1.13256 0.85909 0.98332 0.84934 1.26248 1.08811 1.01750 0.41590 0.21318 0.35444 1.17459 0.81376 0.75421 0.46779 0.91367 0.74940 0.77875 0.04244 0.10900 0.05023 1.17432 0.81378 0.75595 0.39942 0.86588 0.94204 0.80263 -0.15182 -0.17154 0.16815 1.17430 0.81383 0.75108 0.49459 0.93007 0.89143 0.80995 -0.07225 -0.05928 0.21985 1.17494 0.81356 0.72192 0.98309 0.80418 0.75356 0.80374 0.19778 0.19410 0.20770 1.17463 0.81380 0.80433 0.24576 0.79321 0.91328 0.73823 0.16368 0.07238 0.15225 1.17438 0.81401 0.75626 0.55076 0.92218 0.93477 0.75781 0.08983 0.13573 0.21295 1.17440 0.81400 0.75610 0.56415 0.91526 0.94509 0.74669 0.09827 0.12850 0.20839 1.17444 0.81412 0.76054 0.52596 0.90715 0.94196 0.74354 -0.00464 0.12303 0.22257 1.17443 0.81415 0.75858 0.53252 0.93968 0.90656 0.75303 0.14580 -0.04060 0.22699 0.51111 0.21718 0.51024 0.21688 0.51393 0.24624 0.47293 0.14880 0.51383 0.24322 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl O O O C C C C C C C C C H H H H H 0.130332 0.143272 0.122828 -0.215468 -0.358993 -0.175916 0.146164 0.401185 0.046428 -0.654576 0.128469 -0.348685 -0.350843 -0.208677 -0.211147 0.271707 0.272875 0.239826 0.378274 0.242945 0.00000 -8.25907342e-01 1.57879124e+00 1.08466544e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0992 4.0129 0.2757 4.5372 -93.6814 -113.1916 -107.5583 -5.1079 5.5859 -0.4002 11.1290 -8.3811 -2.7479 -5.1079 5.5859 -0.4002 -199.6675 18.4045 54.1048 -61.2840 -10.9550 27.2955 -42.7554 -25.5641 21.7225 -1.9374 -2744.1356 -1402.9757 -624.5959 -113.5673 182.7172 -109.4708 19.7162 121.3458 10.7114 -687.5128 -594.1827 -338.1303 -0.5325 31.3234 -20.5957 0 -1950.8455018 4.406E-9 3.465E-4 8.2741715,-6.2311778,-2.0429938,-3.7976283,4.152958,-0.297537 C01 [X(C9H5Cl3O3)] -0.8259073 1.5787912 0.1084665 @ 0.000294323 -0.000229680 0.000213630 -0.000015854 -0.000019750 0.000178936 0.000066965 0.000331171 0.000131899 -0.000248719 -0.000410201 -0.000112055 0.000102375 -0.000079912 -0.000431841 -0.000547612 -0.000805162 -0.000107658 -0.000356033 0.000392630 0.001350263 -0.000108221 -0.000084239 -0.000221966 -0.000187534 0.000107198 0.000068047 0.000174667 0.000102229 -0.001204510 0.000983977 0.000733198 0.000146292 0.000116639 -0.000018780 0.000050817 0.000178146 -0.000212833 -0.000035879 -0.000129810 0.000068246 -0.000038827 -0.000114921 0.000135568 -0.000026603 -0.000071507 0.000064575 -0.000002490 -0.000094826 0.000017336 0.000023875 0.000081496 0.000036487 -0.000017195 -0.000098723 -0.000011379 0.000068758 -0.000024828 -0.000116700 -0.000033493 262.4534999999999 AuxInfo=1/0/N:15,14,13,12,9,8,11,7,10,1,2,3,6,5,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:20ClClClOOO1CC3C3CC3C3C3C3C3HHHHH/rB:;;;;;s4s5;s7;s8;s1s2s3s7;s4s6s9;s8;s9;s12;s13s14;s12;s13;s14;s5;s15;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000260026 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H5Cl3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.4534999999999 0 1 AuxInfo=1/0/N:15,14,13,12,9,8,11,7,10,1,2,3,6,5,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:20ClClClOOO1CC3C3CC3C3C3C3C3HHHHH/rB:;;;;;s4s5;s7;s8;s1s2s3s7;s4s6s9;s8;s9;s12;s13s14;s12;s13;s14;s5;s15;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14927.inp" -scrdir="/scratch/" chk=000260026-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000260026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001355 0.000351 0.019423 0.005887 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.145826e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1377.2317218338 184 416 184 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.4534999999999 AuxInfo=1/0/N:15,14,13,12,9,8,11,7,10,1,2,3,6,5,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:20ClClClOOO1CC3C3CC3C3C3C3C3HHHHH/rB:;;;;;s4s5;s7;s8;s1s2s3s7;s4s6s9;s8;s9;s12;s13s14;s12;s13;s14;s5;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.032915 0.000000 3.012631 3.022742 0.000000 3.044511 3.089158 4.117991 0.000000 3.125212 4.113422 3.140787 2.397525 0.000000 5.212769 4.426489 6.199186 2.344718 4.465439 0.000000 2.810441 2.830649 2.826727 1.490827 1.425626 3.576945 0.000000 4.240587 3.260193 3.380045 2.387345 2.403302 3.582203 1.524334 0.000000 4.964218 3.679420 4.651775 2.354834 3.354238 2.483521 2.384172 1.410401 0.000000 1.870888 1.847908 1.862034 2.433602 2.473633 4.540500 1.574777 2.630969 3.541553 0.000000 4.422471 3.612551 5.043112 1.450275 3.385148 1.234852 2.407051 2.372558 1.483726 3.489510 0.000000 5.165610 4.041513 3.433623 3.768925 3.138966 4.865714 2.657394 1.403220 2.448546 3.432299 3.704004 0.000000 6.339325 4.703229 5.705336 3.728646 4.593110 3.180166 3.732501 2.461877 1.407293 4.814261 2.599600 2.874053 0.000000 6.489038 4.974669 4.742750 4.734837 4.418286 5.242488 3.889954 2.413626 2.787857 4.716576 4.256370 1.417481 2.459155 0.000000 6.986872 5.254622 5.723907 4.724252 5.013108 4.564716 4.308823 2.806976 2.413414 5.282128 3.837178 2.472439 1.413195 1.418578 0.000000 5.095668 4.312238 2.881537 4.322055 3.145253 5.760666 2.967424 2.181213 3.444477 3.443160 4.551794 1.092436 3.966370 2.190105 3.464013 0.000000 7.032032 5.346828 6.687085 4.237764 5.436009 3.023566 4.556104 3.449891 2.176096 5.633081 2.884742 3.968154 1.094345 3.462044 2.198160 5.060419 0.000000 7.305028 5.789689 5.217767 5.774388 5.204153 6.331891 4.812349 3.408560 3.882934 5.515796 5.350341 2.174790 3.444310 1.095170 2.175731 2.516325 4.361912 0.000000 2.616509 4.351226 3.415042 2.582937 0.996137 4.767368 1.990831 3.275181 4.105254 2.630992 3.821104 4.097341 5.417641 5.397621 5.949999 4.041247 6.185237 6.187782 0.000000 8.070184 6.205774 6.727119 5.758089 6.078600 5.328869 5.402455 3.901675 3.412927 6.351311 4.759454 3.455856 2.177490 2.177159 1.094881 4.358177 2.539376 2.493936 7.022087 0.000000 C9H5Cl3O3 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 0 262.4534999999999 AuxInfo=1/0/N:15,14,13,12,9,8,11,7,10,1,2,3,6,5,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:20ClClClOOO1CC3C3CC3C3C3C3C3HHHHH/rB:;;;;;s4s5;s7;s8;s1s2s3s7;s4s6s9;s8;s9;s12;s13s14;s12;s13;s14;s5;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.6624279 0.3751027 0.3081694 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= 6328 NPrTT= 31203 LenC2= 5626 LenP2D= 18177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.67D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 20 MxSgA2= 20. 1 Closed 1 0 1 -1950.56200732877 -1949.03057475882 1.531432569946 -1950.23401520152 -1.203440442700 -1950.80714740905 -0.573132207528 -1950.80490139015 0.002246018897 -1950.80185137597 0.003050014179 -1950.84257813700 -0.040726761022 -1950.84500474618 -0.002426609189 -1950.84511840223 -0.000113656044 -1950.84513658431 -0.000018182085 -1950.84513898754 -0.000002403229 -1950.84551017730 -0.000371189761 -1950.84551063464 -0.000000457332 -1950.84551050483 0.000000129810 -1950.84551069826 -0.000000193430 -1950.84551070758 -0.000000009324 -1950.84551070942 -0.000000001839 -1950.84551070955 -0.000000000136 -1950.84551070963 -0.000000000071 -1950.84551070961 0.000000000014 -1950.84551071 20 1.944395715212e+03 -7.367630419485e+03 2.095157471730e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137092. IVT= 122662 IEndB= 122662 NGot= 402653184 MDV= 257681813 LenX= 257681813 LenY= 257647516 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= 17020 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148020746. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.24D-14 1.59D-09 XBig12= 3.57D+02 1.03D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.24D-14 1.59D-09 XBig12= 8.19D+01 1.28D+00. 60 vectors produced by pass 2 Test12= 1.24D-14 1.59D-09 XBig12= 8.97D-01 1.80D-01. 60 vectors produced by pass 3 Test12= 1.24D-14 1.59D-09 XBig12= 1.31D-03 4.55D-03. 57 vectors produced by pass 4 Test12= 1.24D-14 1.59D-09 XBig12= 6.90D-07 7.58D-05. 16 vectors produced by pass 5 Test12= 1.24D-14 1.59D-09 XBig12= 6.13D-11 9.05D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.59D-09 XBig12= 2.57D-14 3.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 316 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.019 6.227 149.720 -20.519 6.452 87.277 278.004 1.867 339.162 -60.120 28.066 160.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT970.300S 2018-02-20T12:40:38.000+01:00 -100.74146 -100.74080 -100.74044 -18.82462 -18.81480 -18.78598 -10.09883 -10.07569 -10.05108 -9.96082 -9.95531 -9.94756 -9.94633 -9.94603 -9.94436 -9.22008 -9.21956 -9.21912 -7.04664 -7.04623 -7.04591 -7.03220 -7.03129 -7.03126 -7.03098 -7.03071 -7.03051 -1.03884 -0.99724 -0.95425 -0.87285 -0.82417 -0.78226 -0.78094 -0.73874 -0.72582 -0.68641 -0.61159 -0.60224 -0.56877 -0.55687 -0.51867 -0.48919 -0.48153 -0.45048 -0.44659 -0.43863 -0.42614 -0.41462 -0.41106 -0.39664 -0.36727 -0.35799 -0.35498 -0.34569 -0.33395 -0.32238 -0.32124 -0.31417 -0.30212 -0.29738 -0.28818 -0.28218 -0.27278 -0.26535 -0.26473 -0.25105 -0.11643 -0.10378 -0.08212 -0.06772 -0.05835 -0.01921 0.03402 0.05780 0.07287 0.07924 0.09360 0.10656 0.11599 0.12333 0.13332 0.15878 0.16349 0.17784 0.19421 0.22083 0.23523 0.23743 0.24822 0.26251 0.27241 0.27684 0.28490 0.29405 0.31656 0.32544 0.32858 0.33988 0.34829 0.36811 0.37567 0.38200 0.39056 0.39587 0.40406 0.41431 0.42001 0.44924 0.45803 0.46251 0.48278 0.51658 0.52574 0.54196 0.57071 0.57976 0.58975 0.59570 0.61063 0.62475 0.63338 0.66039 0.66215 0.67458 0.70321 0.70400 0.72084 0.72763 0.73769 0.77025 0.79376 0.80327 0.82839 0.83831 0.85435 0.86683 0.90079 0.90718 0.91540 0.93055 0.94016 0.96806 0.98048 1.00975 1.02561 1.09088 1.11955 1.12792 1.16115 1.19401 1.22394 1.28231 1.43997 1.65288 1.69365 1.76295 5.83953 5.84178 5.85198 5.87024 5.88387 5.88825 5.89173 5.89353 5.90551 8.55983 8.72402 8.73852 22.24091 22.41960 22.46136 22.52494 22.54468 22.56388 22.64442 22.66400 22.76019 41.48829 41.51464 41.53580 217.43810 217.61065 217.62706 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 Cl Cl Cl O O O C C C C C C C C C H H H H H 0.130334 0.143308 0.122883 -0.215462 -0.358973 -0.175913 0.146119 0.401070 0.046519 -0.654577 0.128449 -0.348697 -0.350891 -0.208660 -0.211159 0.271710 0.272894 0.239818 0.378273 0.242955 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 15 Cl Cl Cl O O O C C C C C C C C C 0.130334 0.143308 0.122883 -0.215462 0.019300 -0.175913 0.146119 0.401070 0.046519 -0.654577 0.128449 -0.076987 -0.077998 0.031158 0.031796 0.00000 -7.22316730e-01 -1.63043022e+00 -7.56625637e-02 1.56018895e+02 6.22693214e+00 1.49720022e+02 -2.05187675e+01 6.45188819e+00 8.72767847e+01 -9.6919 -6.7366 0.0016 0.0021 0.0032 8.4100 45.4255 61.5606 89.1260 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 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 45.3930 61.5512 89.1230 135.3962 173.3023 183.2697 203.3420 229.4653 252.9558 256.8779 296.9280 308.0848 325.1564 369.0383 410.4750 419.9573 471.1753 515.9699 541.8393 570.7809 610.9616 658.9978 680.9042 713.0159 727.5313 760.7898 770.7735 787.9243 812.7202 846.0083 897.5280 972.1259 978.3611 1001.6735 1007.7244 1024.7345 1057.7013 1097.7894 1163.1649 1179.0650 1211.6936 1280.1158 1344.9543 1410.5331 1452.4121 1464.1971 1610.5985 1617.2321 1731.1534 3143.6732 3157.6592 3172.8389 3185.7259 3497.4685 12.6849 8.4523 10.3295 5.6230 18.4176 14.6415 7.1779 12.8371 9.8823 9.0461 12.5926 4.9796 7.2112 7.5021 1.9026 3.1172 3.8014 7.6622 6.4773 7.1983 7.7610 5.3628 6.8514 7.0053 8.4928 8.4769 4.7557 1.5004 8.5570 9.1706 1.3678 1.5650 4.9991 5.6277 1.3641 2.0563 10.1784 2.2277 1.5590 1.2595 2.4585 1.4814 1.9894 6.9641 2.4604 2.7229 7.6155 7.3759 13.0165 1.0868 1.0915 1.0976 1.0976 1.0646 0.0154 0.0189 0.0483 0.0607 0.3259 0.2897 0.1749 0.3982 0.3726 0.3517 0.6541 0.2785 0.4492 0.6020 0.1889 0.3239 0.4972 1.2019 1.1204 1.3817 1.7069 1.3722 1.8716 2.0983 2.6485 2.8908 1.6646 0.5488 3.3301 3.8672 0.6492 0.8714 2.8193 3.3269 0.8162 1.2722 6.7090 1.5818 1.2427 1.0317 2.1267 1.4303 2.1203 8.1635 3.0579 3.4394 11.6393 11.3660 22.9834 6.3284 6.4120 6.5101 6.5629 7.6727 0.6951 0.1479 1.5844 0.6357 0.2636 0.9139 1.5563 0.1068 5.6175 2.1708 4.9809 9.9821 19.4428 20.5456 86.7228 16.9987 52.0717 7.3746 10.1165 10.2314 21.1854 12.3261 86.5909 64.3638 73.1954 63.6137 90.1689 48.6152 56.7331 228.0684 1.9482 12.8943 54.7302 62.0286 1.1087 18.3620 68.4421 21.0360 32.5942 11.8051 69.8183 10.8018 69.4260 2.3136 17.2818 1.8069 8.3400 8.5166 367.1101 2.1033 6.3339 11.5681 5.6272 32.1326 17 17 17 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.06 -0.15 -0.15 0.06 0.29 -0.04 -0.16 -0.02 0.22 -0.03 0.01 0.01 0.03 0.05 -0.02 0.01 -0.07 0.35 0.00 0.02 -0.03 0.01 -0.02 -0.07 0.02 -0.06 0.07 -0.01 0.03 0.00 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