Gaussian 09 GINC-KIMIK2133 CBGUSER 000078456 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 177.97662199999996 0 1 AuxInfo=1/0/N:8,9,10,6,7,3,4,5,1,2/E:(1,2,3)(6,7,8)/CRV:4.1,5.1,9.4,10.4/rA:16P4P4OOOO1O1CCCHHHHHH/rB:;s2;s2;s2;s1;s2;s1s3;s1s4;s1s5;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25948.inp" -scrdir="/scratch/" chk=000078456.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 31 31 16 16 16 16 16 12 12 12 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 2 3 4 5 8 8 9 9 10 10 6 8 9 10 3 4 5 7 8 9 10 11 12 13 14 15 16 1.5 1.7732 1.7731 1.7733 1.6193 1.6193 1.6192 1.5012 1.4211 1.4212 1.4212 1.0929 1.0929 1.0929 1.0929 1.0928 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 9 3 3 3 4 4 5 2 2 2 1 1 1 3 3 11 1 1 1 4 4 13 1 1 1 5 5 15 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 9 10 9 10 10 4 5 7 5 7 7 8 9 10 3 11 12 11 12 12 4 13 14 13 14 14 5 15 16 15 16 16 113.5963 113.5973 113.599 105.0505 105.0462 105.0473 104.2144 104.2183 114.3201 104.2125 114.3229 114.3213 120.3623 120.3518 120.3521 107.5594 111.5811 111.583 108.5475 108.5359 108.9363 107.5665 111.5862 111.5855 108.5385 108.5336 108.9325 107.5648 111.5841 111.5781 108.5425 108.5347 108.939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 4 5 7 3 5 7 3 4 7 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 3 11 12 3 11 12 3 11 12 4 13 14 4 13 14 4 13 14 5 15 16 5 15 16 5 15 16 8 8 8 9 9 9 10 10 10 1 11 12 1 13 14 1 15 16 -179.9719 61.084 -61.0409 -55.2355 -174.1796 63.6955 55.2924 -63.6516 174.2235 -179.9722 61.0874 -61.0381 55.292 -63.6485 174.226 -55.2352 -174.1757 63.6989 -179.9793 61.0777 -61.0493 -55.2454 -174.1884 63.6846 55.2848 -63.6582 174.2148 54.5302 -54.4632 -179.9669 -54.4595 54.5382 -179.9606 54.5177 -54.4771 -179.9794 -0.0514 120.8192 -120.9177 -0.0509 120.8248 -120.923 -0.0379 120.8366 -120.9007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 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= 3240 NPrTT= 15802 LenC2= 3090 LenP2D= 10531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.43D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01721 0.02022 0.02025 0.04696 0.04951 0.04952 0.06512 0.06591 0.06592 0.06957 0.06962 0.09402 0.09405 0.10306 0.11657 0.11674 0.11675 0.12425 0.12429 0.13000 0.13668 0.13673 0.17758 0.21101 0.21107 0.25260 0.27517 0.27523 0.28170 0.34477 0.34478 0.34480 0.34480 0.34492 0.34640 0.37837 0.37846 0.45479 0.45485 0.45567 0.73000 0.76365 RFO step: Lambda=-7.53960416D-06. 1 2 0.00102076 0.00000097 0.00000175 0.00000149 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.04720 3.61531 3.61435 3.61474 3.29654 3.29619 3.29620 2.95777 2.82028 2.81981 2.82004 2.08334 2.08339 2.08335 2.08334 2.08332 2.08331 2.04450 2.04475 2.04472 1.75901 1.75981 1.75987 1.80272 1.80222 2.00922 1.80213 2.00957 2.00936 2.09120 2.09239 2.09182 1.96262 1.90608 1.90524 1.88348 1.88305 1.92323 1.96184 1.90601 1.90614 1.88365 1.88281 1.92324 1.96224 1.90606 1.90548 1.88351 1.88304 1.92339 -3.14035 1.05255 -1.05117 -0.90113 -2.99141 1.18805 0.90301 -1.18727 2.99219 -3.13896 1.05427 -1.04998 0.90516 -1.18479 2.99415 -0.89893 -2.98888 1.19005 -3.13863 1.05449 -1.04956 -0.89896 -2.98901 1.19012 0.90450 -1.18556 2.99358 0.93770 -0.93536 -3.14010 -0.93330 0.93983 -3.13846 0.94016 -0.93335 -3.13838 -0.00254 2.10081 -2.10456 -0.00524 2.09766 -2.10774 -0.00467 2.09844 -2.10675 -0.00066 -0.00053 -0.00053 -0.00053 0.00077 0.00076 0.00075 -0.00072 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00003 0.00004 0.00004 0.00004 -0.00011 -0.00013 0.00010 -0.00012 0.00010 0.00011 -0.00024 -0.00024 -0.00024 0.00032 -0.00004 -0.00005 -0.00012 -0.00012 0.00001 0.00031 -0.00004 -0.00004 -0.00011 -0.00013 0.00001 0.00031 -0.00004 -0.00004 -0.00011 -0.00013 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00005 -0.00001 0.00004 0.00001 0.00005 0.00002 -0.00001 0.00002 0.00005 0.00002 0.00005 -0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00004 0.00000 0.00005 0.00002 0.00005 -0.00010 0.00011 0.00000 0.00013 -0.00008 0.00002 -0.00008 0.00012 0.00002 -0.00002 0.00005 -0.00007 -0.00003 0.00003 -0.00008 -0.00003 0.00003 -0.00008 0.00030 -0.00002 -0.00004 -0.00005 0.00164 0.00164 0.00163 -0.00002 0.00002 0.00002 0.00003 -0.00021 -0.00021 -0.00021 -0.00021 -0.00021 -0.00021 -0.00060 -0.00059 -0.00060 0.00072 0.00074 0.00076 0.00031 0.00023 -0.00023 0.00027 -0.00023 -0.00022 -0.00055 -0.00052 -0.00053 -0.00028 -0.00082 -0.00083 0.00042 0.00040 0.00118 -0.00031 -0.00082 -0.00081 0.00044 0.00039 0.00119 -0.00030 -0.00081 -0.00081 0.00042 0.00039 0.00118 0.00006 0.00026 -0.00018 -0.00052 -0.00032 -0.00075 0.00062 0.00082 0.00039 0.00014 0.00035 -0.00011 0.00072 0.00092 0.00047 -0.00041 -0.00021 -0.00066 0.00016 0.00036 -0.00009 -0.00041 -0.00020 -0.00066 0.00070 0.00091 0.00045 0.00027 -0.00019 0.00006 -0.00004 0.00039 0.00017 0.00044 -0.00005 0.00018 -0.00011 -0.00102 0.00082 -0.00027 -0.00119 0.00066 -0.00026 -0.00117 0.00067 -0.00091 -0.00204 -0.00205 -0.00205 0.00149 0.00148 0.00143 -0.00094 -0.00004 0.00000 -0.00002 0.00014 0.00013 0.00013 0.00012 0.00014 0.00012 0.00006 0.00009 0.00010 -0.00017 -0.00001 -0.00013 -0.00036 -0.00055 0.00040 -0.00049 0.00036 0.00041 -0.00060 -0.00055 -0.00060 0.00108 0.00049 0.00039 -0.00060 -0.00074 -0.00067 0.00102 0.00046 0.00048 -0.00058 -0.00080 -0.00064 0.00108 0.00045 0.00045 -0.00055 -0.00082 -0.00065 0.00047 0.00021 0.00049 0.00049 0.00023 0.00051 0.00031 0.00005 0.00033 0.00078 0.00054 0.00075 0.00078 0.00054 0.00075 0.00086 0.00063 0.00084 0.00087 0.00058 0.00083 0.00100 0.00071 0.00096 0.00079 0.00050 0.00074 0.00006 0.00087 0.00051 0.00140 0.00054 0.00092 0.00063 0.00134 0.00099 -0.00089 -0.00002 -0.00156 -0.00146 -0.00064 -0.00216 -0.00151 -0.00065 -0.00218 -0.00061 -0.00207 -0.00209 -0.00210 0.00312 0.00312 0.00306 -0.00097 -0.00002 0.00002 0.00002 -0.00008 -0.00008 -0.00008 -0.00010 -0.00007 -0.00009 -0.00054 -0.00050 -0.00050 0.00055 0.00073 0.00062 -0.00005 -0.00032 0.00017 -0.00022 0.00013 0.00019 -0.00115 -0.00107 -0.00113 0.00080 -0.00033 -0.00044 -0.00018 -0.00034 0.00051 0.00071 -0.00036 -0.00032 -0.00014 -0.00041 0.00054 0.00078 -0.00036 -0.00036 -0.00013 -0.00044 0.00053 0.00053 0.00047 0.00031 -0.00002 -0.00009 -0.00024 0.00093 0.00087 0.00072 0.00092 0.00089 0.00065 0.00150 0.00147 0.00123 0.00046 0.00042 0.00018 0.00103 0.00094 0.00073 0.00060 0.00051 0.00030 0.00150 0.00141 0.00120 0.00033 0.00068 0.00057 0.00136 0.00093 0.00109 0.00107 0.00129 0.00116 -0.00101 -0.00105 -0.00073 -0.00173 -0.00183 -0.00149 -0.00177 -0.00182 -0.00151 3.04658 3.61324 3.61226 3.61264 3.29966 3.29931 3.29926 2.95680 2.82026 2.81983 2.82005 2.08326 2.08330 2.08327 2.08325 2.08324 2.08322 2.04396 2.04426 2.04422 1.75956 1.76054 1.76049 1.80267 1.80189 2.00939 1.80191 2.00970 2.00955 2.09005 2.09132 2.09069 1.96342 1.90575 1.90480 1.88330 1.88271 1.92374 1.96255 1.90566 1.90581 1.88350 1.88241 1.92378 1.96302 1.90569 1.90512 1.88338 1.88260 1.92392 -3.13983 1.05302 -1.05086 -0.90116 -2.99150 1.18781 0.90394 -1.18640 2.99291 -3.13804 1.05516 -1.04933 0.90667 -1.18332 2.99538 -0.89848 -2.98846 1.19023 -3.13760 1.05544 -1.04882 -0.89836 -2.98850 1.19042 0.90600 -1.18415 2.99478 0.93803 -0.93468 -3.13953 -0.93194 0.94076 -3.13736 0.94123 -0.93206 -3.13721 -0.00355 2.09977 -2.10529 -0.00697 2.09584 -2.10923 -0.00644 2.09661 -2.10825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000769 0.000213 0.003248 0.001021 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.247422e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 2 3 4 5 8 8 9 9 10 10 6 8 9 10 3 4 5 7 8 9 10 11 12 13 14 15 16 1.6125 1.9131 1.9126 1.9128 1.7445 1.7443 1.7443 1.5652 1.4924 1.4922 1.4923 1.1025 1.1025 1.1025 1.1025 1.1024 1.1024 -DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0008|-DE/DX = 0.0008|-DE/DX = 0.0007|-DE/DX = -0.0007|-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 6 6 6 8 8 9 3 3 3 4 4 5 2 2 2 1 1 1 3 3 11 1 1 1 4 4 13 1 1 1 5 5 15 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 9 10 9 10 10 4 5 7 5 7 7 8 9 10 3 11 12 11 12 12 4 13 14 13 14 14 5 15 16 15 16 16 117.1412 117.1557 117.1539 100.7841 100.8299 100.833 103.288 103.2595 115.1199 103.2544 115.1398 115.1279 119.8168 119.885 119.8526 112.4498 109.2102 109.162 107.9153 107.8911 110.1931 112.405 109.2066 109.2135 107.925 107.8773 110.1936 112.4279 109.2089 109.1761 107.917 107.89 110.202 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 4 5 7 3 5 7 3 4 7 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 10 10 3 11 12 3 11 12 3 11 12 4 13 14 4 13 14 4 13 14 5 15 16 5 15 16 5 15 16 8 8 8 9 9 9 10 10 10 1 11 12 1 13 14 1 15 -179.929 60.3068 -60.2278 -51.6311 -171.3953 68.07 51.7386 -68.0256 171.4397 -179.8494 60.4052 -60.1593 51.8621 -67.8832 171.5523 -51.5051 -171.2504 68.185 -179.8305 60.4181 -60.1352 -51.5064 -171.2578 68.189 51.824 -67.9274 171.5193 53.7265 -53.5922 -179.9145 -53.4741 53.8485 -179.8205 53.867 -53.4771 -179.8158 -0.1454 120.3678 -120.5823 -0.3002 120.1872 -120.7644 -0.2676 120.2315 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.97662199999996 AuxInfo=1/0/N:8,9,10,6,7,3,4,5,1,2/E:(1,2,3)(6,7,8)/CRV:4.1,5.1,9.4,10.4/rA:16P4P4OOOO1O1CCCHHHHHH/rB:;s2;s2;s2;s1;s2;s1s3;s1s4;s1s5;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 2.790000 0.000000 2.585385 1.619252 0.000000 2.585510 1.619278 2.555723 0.000000 2.585593 1.619239 2.555760 2.555680 0.000000 1.500000 4.290000 3.911933 3.912053 3.912147 0.000000 4.291200 1.501200 2.622550 2.622614 2.622557 5.791200 0.000000 1.773212 2.639639 1.421081 3.035609 3.035074 2.742933 3.932739 0.000000 1.773147 2.639596 3.034839 1.421165 3.035499 2.742891 3.932787 2.814466 0.000000 1.773270 2.639573 3.035427 3.034942 1.421174 2.743025 3.932752 2.814483 2.814453 0.000000 2.400895 3.347023 2.049861 4.021345 3.408789 3.045570 4.535426 1.092891 3.791288 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0.07608 -0.14624 0.43138 -0.36356 -0.03502 -0.10716 -0.01716 -1.12992 0.46825 0.96291 0.82157 0.44543 0.66822 -0.43832 0.70227 -0.14878 -0.02586 0.41308 -1.23528 2.40883 1.65297 -1.00886 0.30703 -0.09593 -0.07089 -0.03070 -0.11411 -0.12388 -0.06756 0.04245 0.15987 -0.11570 -0.02552 -0.02222 -0.09020 -0.11073 0.06952 -0.11714 -0.01889 -0.00323 0.00051 0.00249 0.01578 -0.00502 -0.01744 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74216 1.22741 0.95226 1.02734 0.99001 0.40083 1.83596 1.83387 1.83387 0.16239 0.16366 0.16366 0.64057 0.62943 0.62943 0.22583 0.32591 0.32587 0.74217 1.22744 0.95193 1.02971 1.01437 0.16478 1.83686 1.82982 1.82982 0.16213 0.16582 0.16582 0.65857 0.56158 0.56158 0.11601 0.28264 0.28262 1.13221 0.85949 0.92494 0.92621 1.02449 1.26610 1.19904 0.25971 0.45203 0.39654 1.13221 0.85949 0.92494 0.92628 1.02443 1.29475 1.17043 0.25971 0.47559 0.37291 1.13221 0.85949 0.92494 0.92629 1.02445 1.13688 1.32828 0.25973 0.34515 0.50334 1.13254 0.85917 0.95067 1.02157 0.98226 1.20402 1.20405 0.31604 0.48778 0.48776 1.13265 0.85899 0.97273 0.97917 0.95785 1.20151 1.20150 0.30047 0.47443 0.47445 1.17418 0.81418 0.73429 0.72002 0.70343 1.00622 0.98945 0.03347 0.20351 0.14411 1.17418 0.81418 0.73428 0.72007 0.70342 1.01330 0.98242 0.03348 0.22861 0.11911 1.17418 0.81418 0.73430 0.72000 0.70341 0.97400 1.02171 0.03346 0.08942 0.25820 0.50829 0.19428 0.50828 0.19427 0.50827 0.19428 0.50828 0.19423 0.50834 0.19421 0.50828 0.19428 3.4476 -0.0001 -0.0001 3.4476 -104.3283 -67.4345 -67.4341 0.0004 0.0001 -0.0003 -24.5960 12.2978 12.2982 0.0004 0.0001 -0.0003 -29.2452 2.8131 -0.7408 12.2088 -0.0005 0.0020 12.2089 -2.8105 0.7401 -0.0007 -1415.1774 -341.5455 -341.5444 0.0030 -0.0043 -7.5347 -0.0013 1.9829 -0.0001 -234.1365 -234.1343 -113.8481 -0.0015 -1.9779 7.5301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.97662199999996 AuxInfo=1/0/N:8,9,10,6,7,3,4,5,1,2/E:(1,2,3)(6,7,8)/CRV:4.1,5.1,9.4,10.4/rA:16P4P4OOOO1O1CCCHHHHHH/rB:;s2;s2;s2;s1;s2;s1s3;s1s4;s1s5;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 3.100873 0.000000 2.840441 1.744453 0.000000 2.839078 1.744269 2.735753 0.000000 2.839723 1.744274 2.735217 2.734978 0.000000 1.612507 4.713380 4.275496 4.274523 4.275032 0.000000 4.666056 1.565183 2.794834 2.794981 2.794802 6.278563 0.000000 1.913138 2.803479 1.492427 3.208545 3.206549 3.012456 4.157358 0.000000 1.912633 2.804064 3.207216 1.492178 3.209903 3.012242 4.157795 2.947469 0.000000 1.912839 2.803715 3.209743 3.205773 1.492298 3.012394 4.157499 2.948602 2.948279 0.000000 2.502692 3.504391 2.110684 4.199541 3.559688 3.275963 4.756380 1.102454 3.926648 3.177199 0.000000 2.502041 3.505605 2.110391 3.563916 4.198578 3.274654 4.757842 1.102481 3.175720 3.927340 1.808305 0.000000 2.502186 3.503699 3.558685 2.110597 4.200087 3.276405 4.755445 3.174383 1.102459 3.927122 4.214557 3.007841 0.000000 2.502281 3.507101 4.199885 2.109979 3.566992 3.274816 4.759101 3.926971 1.102458 3.178493 4.819195 4.215225 1.808297 0.000000 2.502395 3.503626 4.200221 3.557623 2.110587 3.276679 4.755313 3.927475 3.175899 1.102444 4.217422 4.818930 4.216284 3.011650 0.000000 2.501936 3.506569 3.565984 4.198269 2.110234 3.274194 4.758845 3.178268 3.927187 1.102440 3.012480 4.217501 4.818796 4.217588 1.808362 0.000000 1.9452264 0.7805854 0.7805411 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= 124 124 124 124 124 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3240 NPrTT= 15802 LenC2= 3068 LenP2D= 10194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.61D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1175.07364753864 -1174.44182031604 0.631827222602 -1175.37929417989 -0.937473863852 -1175.58467803552 -0.205383855627 -1175.62698768942 -0.042309653908 -1175.63307316997 -0.006085480544 -1175.63425961205 -0.001186442084 -1175.63453340009 -0.000273788037 -1175.63455111145 -0.000017711357 -1175.63455346048 -0.000002349036 -1175.63479130879 -0.000237848311 -1175.63479167232 -0.000000363524 -1175.63479163656 0.000000035760 -1175.63479168682 -0.000000050265 -1175.63479168824 -0.000000001418 -1175.63479168921 -0.000000000968 -1175.63479168921 0.000000000002 -1175.63479168922 -0.000000000013 -1175.63479168922 -0.000000000002 -1175.63479169 19 1.173825933524e+03 -4.520307236613e+03 1.300892914722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227702. IVT= 69526 IEndB= 69526 NGot= 4160749568 MDV= 4126595147 LenX= 4126595147 LenY= 4126578322 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35639669e+00 -3.94332381e-05 -3.71435892e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 15 15 8 8 8 8 8 6 6 6 1 1 1 1 1 1 0.019139386 -0.000112693 -0.000055230 -0.064245150 -0.000024535 0.000062624 -0.017299960 0.033354813 -0.047669247 -0.017152441 0.024585587 0.052599600 -0.017154593 -0.057873639 -0.005068108 0.122640677 0.000004281 -0.000021128 -0.066982518 0.000003648 0.000000825 0.003491682 0.021458147 -0.030813013 0.003350898 0.016047156 0.034028134 0.003234562 -0.037425467 -0.003159823 0.005140603 -0.002041437 -0.005170202 0.005165631 0.005537620 0.000144456 0.005153008 0.005473337 0.000806900 0.005178398 -0.002869916 0.004752550 0.005166438 -0.003482266 0.004413197 0.005173378 -0.002634635 -0.004851536 0.122640677 0.028742732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1175.71353506249 -1175.71355672512 -0.000021662626 -1175.71348996038 0.000066764735 -1175.71359103191 -0.000101071526 -1175.71359579479 -0.000004762880 -1175.71359577777 0.000000017022 -1175.71359585926 -0.000000081489 -1175.71359586045 -0.000000001196 -1175.71359586047 -0.000000000016 -1175.71359586050 -0.000000000035 -1175.71359586049 0.000000000017 -1175.71359586 11 1.171544952852e+03 -4.406135661119e+03 1.245711470087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227702. IVT= 69526 IEndB= 69526 NGot= 4160749568 MDV= 4126595147 LenX= 4126595147 LenY= 4126578322 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= 8256 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 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 -76.560406 -76.480243 -18.839229 -18.839217 -18.839190 -18.791565 -18.766749 -10.011327 -10.011322 -10.011303 -6.529263 -6.457280 -4.745472 -4.745469 -4.745376 -4.673891 -4.672246 -4.672243 -1.030023 -0.973236 -0.973176 -0.930161 -0.901317 -0.744773 -0.678581 -0.678524 -0.633256 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74223 1.22732 0.95407 1.02682 0.98280 0.51119 1.83176 1.83118 1.83118 0.16370 0.16504 0.16504 0.59673 0.58452 0.58449 0.20114 0.36815 0.36825 0.74228 1.22728 0.95407 1.02828 1.03674 0.25907 1.83317 1.82751 1.82751 0.16344 0.16620 0.16621 0.60848 0.52800 0.52796 0.12108 0.29431 0.29427 1.13250 0.85927 0.94600 0.94712 0.97621 1.24387 1.15785 0.28515 0.47561 0.43333 1.13249 0.85927 0.94589 0.94703 0.97639 1.28154 1.12037 0.28514 0.49397 0.41509 1.13250 0.85927 0.94592 0.94708 0.97630 1.07764 1.32426 0.28518 0.39398 0.51495 1.13279 0.85902 0.96880 1.02568 0.88722 1.20049 1.20051 0.32488 0.50499 0.50499 1.13280 0.85889 0.98200 1.00171 0.89782 1.19856 1.19854 0.30653 0.48465 0.48464 1.17441 0.81422 0.73116 0.75286 0.67061 0.97496 0.94741 0.03415 0.20769 0.17119 1.17441 0.81423 0.73119 0.75280 0.67060 0.98663 0.93599 0.03412 0.22318 0.15553 1.17441 0.81423 0.73119 0.75285 0.67063 0.92190 1.00059 0.03415 0.13694 0.24181 0.50576 0.21024 0.50576 0.21025 0.50578 0.21026 0.50575 0.21013 0.50578 0.21026 0.50575 0.21011 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P P O O O O O C C C H H H H H H 0.864391 1.394140 -0.456913 -0.457182 -0.457068 -0.609373 -0.546140 -0.478656 -0.478684 -0.478691 0.283994 0.283990 0.283962 0.284121 0.283968 0.284142 0.00000 1.29867151e+00 6.62197450e-04 1.51949525e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3009 0.0017 0.0039 3.3009 -103.3728 -68.8674 -68.8783 0.0012 0.0023 0.0003 -23.0000 11.5055 11.4945 0.0012 0.0023 0.0003 -35.5754 3.4221 -0.8721 13.4760 0.0290 0.0231 13.4805 -3.3636 0.9373 0.0002 -1639.5216 -380.2834 -380.1881 0.0733 -0.0033 -8.6075 0.0214 2.2642 0.0173 -269.5330 -269.5014 -126.7629 0.0122 -2.3455 8.6135 0 -1175.7135959 2.807E-9 4.438E-4 -17.0999322,8.5540392,8.545893,0.0009247,0.0016879,0.0002209 C01 [X(C3H6O5P2)] 1.2986715 0.0006622 0.0015195 @ 0.000044556 -0.000011489 -0.000009958 -0.001870624 0.000001781 0.000020335 0.000356923 0.000552785 -0.000732775 0.000355417 0.000287160 0.000871376 0.000344834 -0.000883063 -0.000180694 -0.000657151 0.000000433 -0.000016361 0.000724149 0.000003179 0.000019264 0.000257879 -0.000465912 0.000642075 0.000296422 -0.000290173 -0.000729040 0.000280452 0.000788895 0.000123042 -0.000030547 0.000001382 -0.000028081 -0.000025155 0.000020210 -0.000026652 -0.000021412 0.000023741 -0.000001296 -0.000012898 0.000023173 0.000031255 -0.000019490 -0.000012583 0.000018226 -0.000023354 -0.000039521 -0.000000716 177.97662199999996 AuxInfo=1/0/N:8,9,10,6,7,3,4,5,1,2/E:(1,2,3)(6,7,8)/CRV:4.1,5.1,9.4,10.4/rA:16P4P4OOOO1O1CCCHHHHHH/rB:;s2;s2;s2;s1;s2;s1s3;s1s4;s1s5;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000078456 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C3H6O5P2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 177.97662199999996 0 1 AuxInfo=1/0/N:8,9,10,6,7,3,4,5,1,2/E:(1,2,3)(6,7,8)/CRV:4.1,5.1,9.4,10.4/rA:16P4P4OOOO1O1CCCHHHHHH/rB:;s2;s2;s2;s1;s2;s1s3;s1s4;s1s5;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28548.inp" -scrdir="/scratch/" chk=000078456-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 31 31 16 16 16 16 16 12 12 12 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 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 (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| 0.001842 0.000452 0.007749 0.003356 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.458879e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 813.1655939814 128 288 128 47 47 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.97662199999996 AuxInfo=1/0/N:8,9,10,6,7,3,4,5,1,2/E:(1,2,3)(6,7,8)/CRV:4.1,5.1,9.4,10.4/rA:16P4P4OOOO1O1CCCHHHHHH/rB:;s2;s2;s2;s1;s2;s1s3;s1s4;s1s5;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 3.100873 0.000000 2.840442 1.744454 0.000000 2.839078 1.744269 2.735754 0.000000 2.839722 1.744274 2.735217 2.734978 0.000000 1.612507 4.713380 4.275497 4.274524 4.275031 0.000000 4.666056 1.565183 2.794834 2.794981 2.794802 6.278563 0.000000 1.913138 2.803480 1.492428 3.208545 3.206549 3.012456 4.157358 0.000000 1.912634 2.804065 3.207217 1.492178 3.209904 3.012243 4.157795 2.947469 0.000000 1.912838 2.803715 3.209744 3.205773 1.492298 3.012394 4.157499 2.948603 2.948279 0.000000 2.502692 3.504392 2.110684 4.199541 3.559687 3.275964 4.756380 1.102454 3.926649 3.177200 0.000000 2.502042 3.505606 2.110391 3.563917 4.198578 3.274654 4.757842 1.102482 3.175721 3.927340 1.808305 0.000000 2.502186 3.503699 3.558685 2.110598 4.200087 3.276405 4.755445 3.174383 1.102459 3.927122 4.214557 3.007841 0.000000 2.502282 3.507101 4.199886 2.109979 3.566992 3.274816 4.759101 3.926971 1.102458 3.178493 4.819196 4.215226 1.808298 0.000000 2.502395 3.503627 4.200221 3.557623 2.110587 3.276679 4.755314 3.927475 3.175899 1.102444 4.217422 4.818931 4.216285 3.011650 0.000000 2.501935 3.506569 3.565984 4.198269 2.110234 3.274194 4.758844 3.178267 3.927188 1.102441 3.012479 4.217501 4.818796 4.217588 1.808362 0.000000 C3H6O5P2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.97662199999996 AuxInfo=1/0/N:8,9,10,6,7,3,4,5,1,2/E:(1,2,3)(6,7,8)/CRV:4.1,5.1,9.4,10.4/rA:16P4P4OOOO1O1CCCHHHHHH/rB:;s2;s2;s2;s1;s2;s1s3;s1s4;s1s5;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; 1.9452261 0.7805853 0.7805410 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= 3240 NPrTT= 15802 LenC2= 3068 LenP2D= 10194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.61D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1175.13845202920 -1175.12711772802 0.011334301177 -1175.11671908376 0.010398644268 -1174.24149882482 0.875220258938 -1174.24142373923 0.000075085593 -1173.61676515986 0.624658579366 -1174.62124615642 -1.004480996561 -1174.96051267265 -0.339266516228 -1175.70029159515 -0.739778922499 -1175.69893345193 0.001358143220 -1175.71204870050 -0.013115248576 -1175.71336041645 -0.001311715944 -1175.71355905072 -0.000198634271 -1175.71360215347 -0.000043102751 -1175.71360381158 -0.000001658105 -1175.71360386965 -0.000000058074 -1175.71360388018 -0.000000010531 -1175.71360388366 -0.000000003478 -1175.71360388427 -0.000000000615 -1175.71360388430 -0.000000000030 -1175.71360388430 -0.000000000001 -1175.71360388 21 1.171544908779e+03 -4.406135679575e+03 1.245711572930e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227910. IVT= 69734 IEndB= 69734 NGot= 4160749568 MDV= 4126594939 LenX= 4126594939 LenY= 4126578114 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= 8256 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 4160749276 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163139. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.46D-15 1.96D-09 XBig12= 2.11D+02 5.81D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.46D-15 1.96D-09 XBig12= 9.97D+01 1.76D+00. 48 vectors produced by pass 2 Test12= 7.46D-15 1.96D-09 XBig12= 3.50D-01 1.41D-01. 48 vectors produced by pass 3 Test12= 7.46D-15 1.96D-09 XBig12= 1.53D-03 6.70D-03. 41 vectors produced by pass 4 Test12= 7.46D-15 1.96D-09 XBig12= 9.49D-07 1.64D-04. 13 vectors produced by pass 5 Test12= 7.46D-15 1.96D-09 XBig12= 1.68D-10 2.34D-06. 3 vectors produced by pass 6 Test12= 7.46D-15 1.96D-09 XBig12= 1.74D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 249 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.965 0.000 75.218 -0.001 0.003 75.204 252.712 -0.004 139.695 -0.004 0.019 139.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT338.100S 2017-06-13T10:24:56.000+02:00 -76.56041 -76.48024 -18.83923 -18.83922 -18.83919 -18.79156 -18.76675 -10.01133 -10.01132 -10.01130 -6.52926 -6.45728 -4.74547 -4.74547 -4.74538 -4.67389 -4.67224 -4.67224 -1.03002 -0.97323 -0.97317 -0.93016 -0.90132 -0.74477 -0.67858 -0.67852 -0.63326 -0.51705 -0.51452 -0.51447 -0.46932 -0.46929 -0.44312 -0.43638 -0.41476 -0.41469 -0.38974 -0.35602 -0.35594 -0.35097 -0.30185 -0.30185 -0.28342 -0.28340 -0.28005 -0.24865 -0.24865 -0.12522 -0.06081 -0.03304 -0.03301 -0.01107 -0.00411 -0.00400 0.03859 0.05460 0.05464 0.05616 0.11076 0.11088 0.14186 0.14525 0.14532 0.15826 0.21101 0.21107 0.22806 0.26395 0.27288 0.27293 0.28629 0.28631 0.33729 0.39287 0.39290 0.40292 0.45758 0.45767 0.46739 0.50344 0.58439 0.58450 0.59971 0.65666 0.71394 0.71866 0.71869 0.72886 0.72887 0.77648 0.82594 0.82727 0.84260 0.84271 0.86500 0.86520 0.92286 0.92293 0.95696 0.98762 1.03460 1.03490 1.10611 1.10632 1.10813 1.45514 1.47698 1.47710 1.56854 1.83121 4.55698 4.55700 4.62534 4.65952 4.65960 4.77717 6.06146 6.33097 22.44547 22.45938 22.45946 41.38707 41.38713 41.43379 41.47178 41.56388 166.39810 166.72881 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P P O O O O O C C C H H H H H H 0.864309 1.394015 -0.456931 -0.457147 -0.457060 -0.609389 -0.546143 -0.478494 -0.478748 -0.478554 0.283975 0.283962 0.284002 0.284144 0.283961 0.284098 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 P P O O O O O C C C 0.864309 1.394015 -0.456931 -0.457147 -0.457060 -0.609389 -0.546143 0.089443 0.089397 0.089505 0.00000 -1.29866556e+00 -3.58274180e-04 1.56365182e-03 1.13964932e+02 -4.53086861e-04 7.52175492e+01 -1.35598896e-03 2.98399320e-03 7.52044831e+01 -146.9655 -17.6200 0.0010 0.0016 0.0025 7.0816 12.1232 132.9465 134.0896 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 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 -146.9608 132.9354 134.0475 182.6792 183.0209 237.6245 238.4450 300.1031 300.9063 329.9009 330.2516 347.7606 492.4227 544.8933 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