Gaussian 09 GINC-KIMIK2106 CBGUSER 000144817 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 96.0856 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:20CCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s5;s6;s1;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17994.inp" -scrdir="/scratch/" chk=000144817.chk nprocshared=8 mem=21GB #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 000144817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 3 4 5 9 3 4 6 10 11 12 13 14 7 15 8 16 17 18 19 20 1.543 1.5429 1.4775 1.0987 1.5429 1.5428 1.4994 1.0961 1.0979 1.0946 1.0944 1.0978 1.3385 1.0878 1.3384 1.0878 1.0844 1.0845 1.0843 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 3 3 3 4 4 6 1 1 1 2 2 11 1 1 1 2 2 13 1 1 7 2 2 8 5 5 17 6 6 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 5 9 5 9 9 4 6 10 6 10 10 2 11 12 11 12 12 2 13 14 13 14 14 7 15 15 8 16 16 17 18 18 19 20 20 87.155 115.0194 112.814 115.0031 113.3233 111.5508 87.1666 114.3929 113.8106 114.4057 114.3264 110.9655 87.1608 115.3386 115.5969 112.8585 117.0244 107.9763 87.1667 115.4473 115.1868 117.0943 112.9958 108.0477 125.875 117.0176 117.1031 125.6977 116.9316 117.367 120.6051 121.1806 118.2142 120.5922 121.1718 118.236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D54 D55 D56 4 4 4 5 5 5 9 9 9 3 3 3 5 5 5 9 9 9 3 3 4 4 9 9 4 4 4 6 6 6 10 10 10 3 3 3 6 6 6 10 10 10 3 3 4 4 10 10 1 1 15 15 2 2 16 16 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 2 11 12 2 11 12 2 11 12 2 13 14 2 13 14 2 13 14 7 15 7 15 7 15 1 11 12 1 11 12 1 11 12 1 13 14 1 13 14 1 13 14 8 16 8 16 8 16 17 18 17 18 19 20 19 20 -25.0861 88.921 -143.8158 -141.4339 -27.4267 99.8365 89.0651 -156.9277 -29.6645 25.0876 143.8683 -89.0521 141.4507 -99.7686 27.311 -88.5743 30.2064 157.286 169.5256 -11.2575 70.4795 -110.3036 -60.3554 118.8615 25.0889 -91.2772 142.4948 -90.4933 153.1407 26.9126 140.4911 24.125 -102.103 -25.09 -142.3429 91.1333 90.4801 -26.7727 -153.2965 -140.0016 102.7455 -23.7783 169.2198 -11.5011 70.8156 -109.9053 -60.3538 118.9253 179.6223 -0.36 0.406 -179.5763 179.66 -0.3 0.3837 -179.5763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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= 2628 NPrTT= 13084 LenC2= 2559 LenP2D= 9442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.31D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00254 0.00294 0.01696 0.01728 0.01913 0.02255 0.02891 0.02919 0.03009 0.03054 0.03158 0.03533 0.04471 0.04717 0.04920 0.04980 0.05890 0.06161 0.06485 0.06632 0.07685 0.08732 0.08988 0.10368 0.15297 0.15953 0.15981 0.16013 0.16060 0.16217 0.20025 0.21700 0.22116 0.23920 0.25493 0.27135 0.29021 0.33240 0.33808 0.33939 0.34109 0.34285 0.34381 0.34816 0.35078 0.35316 0.35425 0.35466 0.35477 0.36139 0.38230 0.57724 0.59686 RFO step: Lambda=-3.12657942D-08. 1 2 0.00114330 0.00000051 0.00000030 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 D54 D55 D56 2.97998 2.97998 2.83867 2.08985 2.98608 2.98610 2.84598 2.08598 2.08851 2.08351 2.08357 2.08847 2.56615 2.08423 2.56468 2.08439 2.07088 2.07412 2.07055 2.07418 1.53194 2.05989 1.93120 2.05978 1.93198 1.91972 1.52800 1.98881 2.00923 1.98905 2.00932 1.91581 1.57168 1.94712 2.03835 1.94732 2.04232 1.89990 1.57168 2.03862 1.94680 2.04216 1.94736 1.90002 2.19259 2.01336 2.07724 2.18854 2.01873 2.07591 2.12644 2.11938 2.03736 2.12552 2.11924 2.03843 -0.28107 1.69656 -2.38625 -2.38918 -0.41154 1.78883 1.66151 -2.64404 -0.44366 0.28107 2.38614 -1.69655 2.38927 -1.78885 0.41164 -1.66075 0.44431 2.64481 -2.23763 0.90326 2.23925 -0.90305 0.00029 3.14118 0.28052 -1.69693 2.38228 -1.73014 2.57560 0.37162 2.31732 0.33987 -1.86411 -0.28052 -2.38255 1.69658 1.72992 -0.37211 -2.57616 -2.31723 1.86393 -0.34013 -2.27895 0.86231 2.28670 -0.85522 0.00371 -3.13821 3.14144 -0.00051 0.00057 -3.14138 3.14107 -0.00056 -0.00019 3.14137 0.00001 -0.00004 0.00002 -0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 0.00000 0.00009 0.00001 -0.00009 -0.00001 0.00007 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00022 0.00008 0.00003 0.00018 -0.00007 0.00009 0.00017 -0.00007 0.00000 -0.00012 -0.00005 0.00009 0.00004 -0.00018 0.00019 -0.00017 0.00005 0.00009 -0.00008 0.00004 -0.00014 0.00007 0.00003 -0.00002 -0.00004 0.00006 -0.00006 0.00000 0.00006 0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00005 0.00053 0.00078 0.00073 0.00054 0.00078 0.00074 0.00075 0.00100 0.00095 -0.00054 -0.00067 -0.00066 -0.00076 -0.00089 -0.00089 -0.00066 -0.00079 -0.00078 0.00072 0.00056 0.00080 0.00065 0.00058 0.00043 -0.00053 -0.00064 -0.00074 -0.00060 -0.00071 -0.00081 -0.00063 -0.00074 -0.00084 0.00052 0.00060 0.00061 0.00075 0.00083 0.00084 0.00057 0.00065 0.00066 0.00006 0.00008 -0.00014 -0.00012 0.00007 0.00009 -0.00027 -0.00011 -0.00011 0.00005 0.00001 0.00010 -0.00001 0.00007 0.00007 -0.00011 0.00002 -0.00009 -0.00004 -0.00004 0.00000 -0.00002 -0.00006 0.00003 0.00004 -0.00006 -0.00001 -0.00004 0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00010 -0.00027 0.00013 -0.00003 0.00015 -0.00003 0.00011 -0.00021 0.00005 0.00005 0.00009 -0.00007 -0.00007 0.00012 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00009 0.00014 -0.00006 0.00016 -0.00011 -0.00008 0.00003 0.00005 -0.00001 -0.00003 0.00005 0.00001 0.00002 -0.00003 0.00006 -0.00005 -0.00001 0.00021 0.00021 0.00028 0.00027 0.00027 0.00034 0.00043 0.00043 0.00050 -0.00021 -0.00031 -0.00041 -0.00048 -0.00058 -0.00068 -0.00041 -0.00050 -0.00060 -0.00030 -0.00031 -0.00022 -0.00023 -0.00038 -0.00039 -0.00022 -0.00033 -0.00029 -0.00030 -0.00040 -0.00037 -0.00005 -0.00016 -0.00012 0.00020 0.00033 0.00038 0.00003 0.00015 0.00020 0.00007 0.00020 0.00024 0.00024 0.00034 0.00019 0.00030 0.00007 0.00018 0.00013 -0.00036 0.00014 -0.00035 0.00017 -0.00011 0.00006 -0.00022 0.00016 -0.00012 0.00011 -0.00008 -0.00013 -0.00005 0.00007 -0.00001 -0.00008 0.00001 0.00002 -0.00005 -0.00002 -0.00005 -0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00013 -0.00048 0.00021 0.00000 0.00034 -0.00010 0.00020 -0.00004 -0.00001 0.00005 -0.00003 -0.00011 0.00002 0.00016 -0.00020 0.00019 -0.00019 0.00003 0.00008 -0.00017 0.00017 -0.00019 0.00023 -0.00008 -0.00010 -0.00001 0.00011 -0.00007 -0.00004 0.00011 0.00003 0.00002 -0.00005 0.00010 -0.00004 -0.00006 0.00074 0.00099 0.00101 0.00080 0.00105 0.00107 0.00118 0.00142 0.00145 -0.00075 -0.00098 -0.00107 -0.00124 -0.00147 -0.00156 -0.00106 -0.00129 -0.00138 0.00042 0.00026 0.00058 0.00042 0.00020 0.00003 -0.00075 -0.00097 -0.00103 -0.00090 -0.00112 -0.00118 -0.00068 -0.00090 -0.00096 0.00072 0.00093 0.00099 0.00078 0.00099 0.00105 0.00064 0.00085 0.00091 0.00030 0.00043 0.00005 0.00018 0.00014 0.00027 -0.00014 -0.00047 0.00003 -0.00030 0.00018 -0.00001 0.00004 -0.00014 2.98014 2.97986 2.83878 2.08977 2.98595 2.98605 2.84605 2.08598 2.08843 2.08353 2.08359 2.08842 2.56612 2.08418 2.56466 2.08436 2.07089 2.07410 2.07054 2.07418 1.53207 2.05940 1.93141 2.05978 1.93232 1.91962 1.52821 1.98877 2.00922 1.98910 2.00929 1.91570 1.57170 1.94728 2.03814 1.94751 2.04213 1.89994 1.57176 2.03845 1.94697 2.04197 1.94760 1.89995 2.19248 2.01335 2.07735 2.18847 2.01869 2.07602 2.12648 2.11940 2.03731 2.12561 2.11920 2.03837 -0.28033 1.69755 -2.38523 -2.38837 -0.41049 1.78991 1.66269 -2.64261 -0.44221 0.28032 2.38516 -1.69763 2.38802 -1.79032 0.41008 -1.66182 0.44302 2.64342 -2.23721 0.90351 2.23983 -0.90263 0.00049 3.14121 0.27977 -1.69789 2.38125 -1.73103 2.57448 0.37044 2.31664 0.33897 -1.86508 -0.27980 -2.38162 1.69757 1.73070 -0.37112 -2.57512 -2.31659 1.86478 -0.33922 -2.27865 0.86274 2.28675 -0.85504 0.00385 -3.13794 3.14129 -0.00099 0.00060 3.14150 3.14125 -0.00056 -0.00014 3.14123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000011 0.003209 0.001143 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.321211e-08 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 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 3 4 5 9 3 4 6 10 11 12 13 14 7 15 8 16 17 18 19 20 1.5769 1.5769 1.5022 1.1059 1.5802 1.5802 1.506 1.1039 1.1052 1.1025 1.1026 1.1052 1.3579 1.1029 1.3572 1.103 1.0959 1.0976 1.0957 1.0976 -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 3 3 3 4 4 5 3 3 3 4 4 6 1 1 1 2 2 11 1 1 1 2 2 13 1 1 7 2 2 8 5 5 17 6 6 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 5 9 5 9 9 4 6 10 6 10 10 2 11 12 11 12 12 2 13 14 13 14 14 7 15 15 8 16 16 17 18 18 19 20 20 87.7736 118.0228 110.6495 118.0169 110.6945 109.992 87.5482 113.9506 115.1205 113.964 115.1256 109.7681 90.0508 111.5617 116.7886 111.5732 117.0165 108.8564 90.0505 116.8044 111.5435 117.0072 111.5757 108.8634 125.626 115.3571 119.017 125.3943 115.6646 118.9411 121.8361 121.4315 116.7324 121.7831 121.4234 116.7936 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 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 D54 D55 4 4 4 5 5 5 9 9 9 3 3 3 5 5 5 9 9 9 3 3 4 4 9 9 4 4 4 6 6 6 10 10 10 3 3 3 6 6 6 10 10 10 3 3 4 4 10 10 1 1 15 15 2 2 16 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 8 8 8 2 11 12 2 11 12 2 11 12 2 13 14 2 13 14 2 13 14 7 15 7 15 7 15 1 11 12 1 11 12 1 11 12 1 13 14 1 13 14 1 13 14 8 16 8 16 8 16 17 18 17 18 19 20 19 -16.1041 97.2059 -136.7218 -136.8897 -23.5797 102.4926 95.1977 -151.4923 -25.42 16.104 136.7156 -97.2054 136.8949 -102.4936 23.5854 -95.1542 25.4573 151.5363 -128.2069 51.7529 128.2995 -51.7407 0.0166 179.9764 16.0729 -97.2267 136.4945 -99.1295 147.571 21.2921 132.7725 19.473 -106.8059 -16.0729 -136.5099 97.207 99.1169 -21.3201 -147.6032 -132.7677 106.7953 -19.4878 -130.5743 49.4069 131.0184 -49.0004 0.2127 -179.8061 179.991 -0.0295 0.0326 180.0121 179.9699 -0.0319 -0.0107 -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 = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:20CCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s5;s6;s1;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.127321 0.000000 1.543018 1.542864 0.000000 1.542945 1.542771 2.127263 0.000000 1.477505 3.430408 2.548001 2.547709 0.000000 2.937000 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1.27003 -0.85701 -0.64251 -0.25174 -0.28815 -0.93747 -0.09686 0.09259 -0.13137 -0.63863 -0.38763 -0.66298 -0.74221 0.25161 -0.70153 2.29332 0.33576 0.06253 1.86832 -0.82001 -2.32222 -0.05589 -0.04892 0.01556 -0.06972 -0.02306 -0.03040 0.03739 -0.03940 -0.07322 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.17426 0.81411 0.73159 0.56805 0.88382 0.86564 0.90341 0.05367 0.04325 0.10832 1.17428 0.81410 0.72966 0.56881 0.87655 0.86559 0.90202 0.02837 0.06768 0.15740 1.17428 0.81417 0.72701 0.64367 0.87667 0.88200 0.91255 0.13853 0.12150 0.26584 1.17431 0.81415 0.73113 0.63585 0.85959 0.90664 0.89297 0.13197 0.23608 0.14116 1.17447 0.81402 0.76636 0.43177 0.91365 0.93966 0.73929 0.00448 0.08146 0.24307 1.17448 0.81407 0.76583 0.42703 0.85416 0.84377 0.88843 0.06539 0.12219 0.09185 1.17440 0.81425 0.75309 0.56822 0.93553 0.93392 0.76519 0.19345 0.17030 0.28176 1.17440 0.81426 0.75253 0.57750 0.86998 0.85180 0.91343 0.19781 0.19751 0.25829 0.51590 0.20866 0.52119 0.22923 0.51618 0.25828 0.52117 0.25329 0.52003 0.24063 0.51514 0.24745 0.52193 0.26185 0.52113 0.26649 0.51828 0.26484 0.51886 0.26015 0.51812 0.26174 0.51854 0.25717 -0.0936 -0.3021 -0.1257 0.3404 -51.8670 -48.7340 -49.2823 -1.5500 -1.3510 0.0317 -1.9059 1.2271 0.6788 -1.5500 -1.3510 0.0317 7.3706 -1.9242 0.0472 2.8448 3.4197 1.1043 -8.8270 -2.5224 -0.8053 2.5312 -1267.8138 -262.3587 -141.8641 -26.1750 -24.5716 4.8748 1.6922 -0.8762 0.9418 -251.6143 -245.9342 -67.6437 2.6797 4.2330 -0.5813 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:20CCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s5;s6;s1;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.233400 0.000000 1.576937 1.580167 0.000000 1.576937 1.580175 2.186378 0.000000 1.502160 3.540027 2.639897 2.639816 0.000000 3.143053 1.506027 2.587890 2.588093 4.623614 0.000000 2.544975 4.750994 3.776537 3.776981 1.357946 5.646790 0.000000 4.473031 2.545136 3.740805 3.743494 5.931740 1.357168 6.994520 0.000000 1.105901 2.781810 2.222554 2.223131 2.148354 3.180179 2.672027 4.531411 0.000000 3.135192 1.103854 2.279559 2.279629 4.231803 2.147354 5.534884 2.666296 3.835295 0.000000 2.233643 2.236656 1.105191 2.763917 2.747076 3.476740 3.953861 4.471160 3.102966 2.479123 0.000000 2.295552 2.301157 1.102548 3.124160 3.319324 2.754763 4.215832 3.805766 2.504066 3.005303 1.795747 0.000000 2.295762 2.301078 3.124230 1.102576 3.319446 2.754994 4.216829 3.810309 2.505239 3.005232 3.833663 3.908269 0.000000 2.233398 2.236681 2.763729 1.105173 2.746637 3.477024 3.954118 4.474325 3.103336 2.479292 2.935123 3.833438 1.795834 0.000000 2.211784 3.753500 2.930303 2.930112 1.102928 5.063227 2.124490 6.279628 3.111221 4.178735 2.631821 3.757662 3.757569 2.631185 0.000000 3.045776 2.218933 2.845558 2.843121 4.536518 1.103011 5.343652 2.123050 2.696697 3.112700 3.900016 2.801705 2.797270 3.897666 5.193430 0.000000 3.540182 5.681326 4.670485 4.670851 2.148227 6.676592 1.095864 8.012918 3.764724 6.369623 4.654483 5.130770 5.131642 4.654654 2.471227 6.423571 0.000000 2.819692 5.031858 4.104095 4.104709 2.145499 5.659412 1.097577 7.014396 2.487789 5.952515 4.518609 4.346476 4.347825 4.519081 3.113126 5.150462 1.867534 0.000000 5.262042 3.540965 4.618065 4.620430 6.755579 2.146835 7.715532 1.095690 5.127194 3.758954 5.429044 4.516005 4.520165 5.431894 7.206675 2.468265 8.770171 7.604154 0.000000 4.986226 2.816785 4.097860 4.102064 6.354306 2.144744 7.530131 1.097611 5.250969 2.479274 4.598181 4.286302 4.293257 4.603383 6.523419 3.111984 8.489624 7.687161 1.868028 0.000000 6.7395393 0.9056338 0.8952813 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= 104 104 104 104 104 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 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 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= 2628 NPrTT= 13084 LenC2= 2544 LenP2D= 9289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.29D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -311.313942560983 -311.382963569999 -0.069021009016 -311.505946964979 -0.122983394980 -311.505313946000 0.000633018979 -311.508152547039 -0.002838601040 -311.508497275004 -0.000344727964 -311.508500344025 -0.000003069022 -311.508650362706 -0.000150018680 -311.508650345855 0.000000016851 -311.508650519056 -0.000000173201 -311.508650562586 -0.000000043530 -311.508650565619 -0.000000003033 -311.508650565653 -0.000000000033 -311.508650565679 -0.000000000027 -311.508650565680 -0.000000000001 -311.508650566 15 3.103374510239e+02 -1.429346460486e+03 4.540053043596e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15916262. IVT= 52494 IEndB= 52494 NGot= 2818572288 MDV= 2803611265 LenX= 2803611265 LenY= 2803600008 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.68181728e-02 -1.18873905e-01 -4.94662650e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.021257876 -0.011049983 -0.012592020 -0.013163803 -0.011042652 -0.016728141 -0.011058686 -0.010295759 0.019623161 -0.010051748 0.026238017 0.001261368 0.011303164 -0.007288195 0.007535018 0.004330762 -0.008349613 0.003352689 0.009013046 0.008876349 0.000198853 -0.007502229 0.007600130 -0.001741677 -0.004731407 0.002118386 0.000958026 -0.006154954 -0.000367777 -0.004493667 0.005719645 0.002606988 -0.003306351 -0.003489575 -0.005630394 0.004399659 -0.003690643 0.005952781 -0.001090701 0.005808164 -0.004322376 -0.000138952 0.001585229 -0.009287574 -0.001985521 0.001719831 -0.005841069 0.008146609 0.007775461 0.001811716 -0.001840281 -0.000293749 0.009127377 0.001574594 -0.006098034 0.003405883 0.003701149 -0.002278349 0.005737764 -0.006833816 0.026238017 0.008291939 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -311.526389361866 -311.526406814510 -0.000017452645 -311.526406431626 0.000000382884 -311.526406915764 -0.000000484138 -311.526406929426 -0.000000013662 -311.526406930264 -0.000000000838 -311.526406930299 -0.000000000035 -311.526406930308 -0.000000000008 -311.526406930306 0.000000000002 -311.526406930 9 3.097832192028e+02 -1.409037532171e+03 4.441596005344e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15913061. IVT= 52494 IEndB= 52494 NGot= 2818572288 MDV= 2803611265 LenX= 2803611265 LenY= 2803600008 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= 5460 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 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 -9.904478 -9.904113 -9.902172 -9.901779 -9.893925 -9.893914 -9.889803 -9.888134 -0.774663 -0.702396 -0.674592 -0.591452 -0.591165 -0.523963 -0.502560 -0.472652 -0.434559 -0.415865 -0.395736 -0.366549 -0.363495 -0.345982 -0.333674 -0.326488 -0.301943 -0.281137 -0.273400 -0.261078 -0.220878 -0.214623 -0.029996 -0.014598 0.072195 0.088766 0.104307 0.108189 0.119263 0.126474 0.131506 0.143213 0.161720 0.162251 0.175503 0.178812 0.193738 0.202459 0.218053 0.227669 0.255335 0.258517 0.270834 0.279465 0.295211 0.302029 0.309849 0.310540 0.319911 0.347918 0.352790 0.360589 0.395420 0.398257 0.406851 0.407367 0.432057 0.434498 0.453115 0.477210 0.511217 0.519009 0.536579 0.543730 0.569876 0.590420 0.631809 0.681408 0.720279 0.824977 0.871291 0.898218 0.964375 0.968580 1.001545 1.014111 1.051495 1.106232 1.108026 1.148893 1.170852 1.174326 1.190646 1.277226 1.303983 1.340952 1.385307 1.510225 22.376355 22.428665 22.572711 22.590281 22.619975 22.696371 22.702582 22.713354 15.958262 15.958411 15.956602 15.956841 15.957401 15.957702 15.956911 15.956831 1.338651 1.516555 1.546720 1.368889 1.509806 1.430457 1.135481 1.189784 1.013549 1.074432 1.093402 1.264106 1.125249 0.997402 1.095510 1.139131 1.131725 1.219561 1.243071 1.436992 1.197620 1.164558 1.347019 1.368839 1.078423 0.964729 1.133174 1.142336 1.157944 1.067756 1.189828 1.147468 1.109198 1.196575 1.241296 1.289076 1.261788 0.896061 1.049497 1.588056 1.164669 1.101297 1.251641 1.115124 1.315514 1.354019 1.212355 1.387926 1.190938 1.256756 1.382689 1.794884 2.403615 2.059696 1.675793 1.865123 1.936418 1.760350 2.058542 2.632894 2.270469 1.402009 1.825991 1.700479 2.190386 2.767235 1.748407 2.174678 2.358481 2.844076 2.913949 3.078634 3.113250 3.000556 2.965347 3.119509 2.759791 2.598628 2.535596 2.633192 2.579669 2.642710 2.638923 2.675408 2.749855 2.826510 2.911472 2.935148 57.404300 57.397356 57.415399 57.399439 57.405076 57.391731 57.390793 57.373484 3.097832192028D+02 PT1048.300S 2017-07-22T00:03:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C H H H H H H H H H H H H -0.146131 -0.184468 -0.556222 -0.523856 -0.108249 -0.047196 -0.590119 -0.607522 0.275439 0.249584 0.225545 0.225541 0.239339 0.237410 0.216217 0.212381 0.216885 0.220989 0.220142 0.224292 0.00000 -9.89391 -9.88980 -9.88813 -0.77466 -0.70240 -0.67459 -0.59145 -0.59117 -0.52396 -0.50256 -0.47265 -0.43456 -0.41586 -0.39574 -0.36655 -0.36349 -0.34598 -0.33367 -0.32649 -0.30194 -0.28114 -0.27340 -0.26108 -0.22088 -0.21462 -0.03000 -0.01460 0.07220 0.08877 0.10431 0.10819 0.11926 0.12647 0.13151 0.14321 0.16172 0.16225 0.17550 0.17881 0.19374 0.20246 0.21805 0.22767 0.25533 0.25852 0.27083 0.27947 0.29521 0.30203 0.30985 0.31054 0.31991 0.34792 0.35279 0.36059 0.39542 0.39826 0.40685 0.40737 0.43206 0.43450 0.45311 0.47721 0.51122 0.51901 0.53658 0.54373 0.56988 0.59042 0.63181 0.68141 0.72028 0.82498 0.87129 0.89822 0.96437 0.96858 1.00155 1.01411 1.05149 1.10623 1.10803 1.14889 1.17085 1.17433 1.19065 1.27723 1.30398 1.34095 1.38531 1.51022 22.37635 22.42866 22.57271 22.59028 22.61997 22.69637 22.70258 22.71335 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 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 -9.90448 -9.90411 -9.90217 -9.90178 -9.89392 -9.89391 -9.88980 -9.88813 -0.77466 -0.70240 -0.67459 -0.59145 -0.59117 -0.52396 -0.50256 -0.47265 -0.43456 -0.41586 -0.39574 -0.36655 -0.36349 -0.34598 -0.33367 -0.32649 -0.30194 -0.28114 -0.27340 -0.26108 -0.22088 -0.21462 -0.03000 -0.01460 0.07220 0.08877 0.10431 0.10819 0.11926 0.12647 0.13151 0.14321 0.16172 0.16225 0.17550 0.17881 0.19374 0.20246 0.21805 0.22767 0.25533 0.25852 0.27083 0.27947 0.29521 0.30203 0.30985 0.31054 0.31991 0.34792 0.35279 0.36059 0.39542 0.39826 0.40685 0.40737 0.43206 0.43450 0.45311 0.47721 0.51122 0.51901 0.53658 0.54373 0.56988 0.59042 0.63181 0.68141 0.72028 0.82498 0.87129 0.89822 0.96437 0.96858 1.00155 1.01411 1.05149 1.10623 1.10803 1.14889 1.17085 1.17433 1.19065 1.27723 1.30398 1.34095 1.38531 1.51022 22.37635 22.42866 22.57271 22.59028 22.61997 22.69637 22.70258 22.71335 0.60024 -0.00461 -0.01625 0.00047 -0.00195 -0.00115 0.00032 0.00005 -0.06720 -0.04370 0.00903 0.00207 0.06924 0.03019 0.02957 0.03802 -0.00261 -0.01597 -0.01746 0.00289 -0.01828 -0.00002 0.00001 0.01073 -0.01239 0.00004 -0.00257 0.01527 0.00002 0.00003 0.00002 -0.00005 0.04296 0.03089 0.00814 -0.00005 -0.03692 -0.01834 -0.01375 0.02729 -0.03016 -0.00288 0.00010 0.00010 -0.02003 -0.00406 -0.02337 0.00000 0.00502 0.00032 -0.00001 0.00006 -0.01747 0.01680 -0.00777 -0.00009 0.00263 0.00016 -0.00981 -0.01393 0.05163 0.00062 0.03704 0.00231 -0.02773 -0.00089 -0.03662 -0.04918 -0.01603 -0.00031 -0.00953 -0.00029 0.01655 0.01748 0.00292 0.01432 0.01195 0.01702 -0.01624 -0.01272 -0.00008 0.05118 -0.08090 0.07562 0.02703 -0.00619 0.00149 -0.02038 0.00039 0.01033 0.00860 -0.00127 -0.00119 -0.02690 -0.01474 0.05344 -0.40850 -0.43572 -0.71500 -0.00044 0.97298 0.24133 -0.65865 -0.89316 0.43373 -0.00334 -0.01162 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94 95 96 97 98 99 100 101 102 103 104 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.17435 0.81412 0.73033 0.58374 0.86689 0.85361 0.89373 0.08123 0.06663 0.07080 1.17435 0.81412 0.72986 0.59009 0.87670 0.84898 0.88585 0.02447 0.09030 0.14567 1.17436 0.81419 0.72918 0.65105 0.83985 0.87658 0.91552 0.11974 0.11430 0.29540 1.17436 0.81419 0.72914 0.65120 0.83952 0.90057 0.89191 0.11714 0.26972 0.14268 1.17452 0.81409 0.76680 0.43968 0.91069 0.77520 0.88116 -0.01064 0.21101 0.12648 1.17451 0.81415 0.76664 0.41447 0.93025 0.77134 0.86668 -0.05372 0.20500 0.11082 1.17446 0.81428 0.75506 0.58741 0.93345 0.78894 0.88570 0.17369 0.27061 0.20892 1.17445 0.81429 0.75270 0.60210 0.93027 0.79297 0.88846 0.12539 0.28275 0.25426 0.51704 0.24791 0.51928 0.26007 0.51330 0.26421 0.51564 0.24586 0.51564 0.24589 0.51330 0.26423 0.51564 0.26527 0.51611 0.26068 0.51304 0.27478 0.51283 0.27310 0.51331 0.27334 0.51291 0.27094 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C H H H H H H H H H H H H -0.135410 -0.180383 -0.530165 -0.530427 -0.088997 -0.000154 -0.592508 -0.617632 0.235054 0.220651 0.222499 0.238495 0.238470 0.222470 0.219090 0.223207 0.212178 0.214071 0.213349 0.216143 0.00000 3.07306556e-02 -4.29517297e-02 -7.78317863e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0781 -0.1092 -0.1978 0.2391 -50.8999 -51.9205 -47.6445 -0.1830 -0.2609 3.2705 -0.7449 -1.7655 2.5104 -0.1830 -0.2609 3.2705 0.2731 -6.4470 2.6649 -0.7417 -2.6005 -0.3169 -0.4367 -0.8805 1.0878 0.1825 -1457.9747 -180.5785 -163.4291 -0.5520 -17.1512 5.6677 4.9433 -12.4951 8.7545 -318.3382 -277.3382 -56.1862 31.5078 -5.5279 3.7621 0 -311.5264069 3.892E-9 2.675E-5 -0.5538104,-1.3126208,1.8664312,-0.1360773,-0.1939389,2.4315607 C01 [X(C8H12)] 0.0307307 -0.0429517 -0.0778318 @ -0.000075189 0.000108175 0.000032040 0.000062666 -0.000002989 -0.000034520 -0.000004844 -0.000049550 -0.000025414 0.000024179 -0.000055439 -0.000007471 0.000036414 -0.000039381 -0.000044169 -0.000017026 0.000002020 0.000030790 -0.000031232 -0.000012157 0.000015934 0.000017662 0.000002465 0.000012162 0.000017158 -0.000021410 -0.000026021 -0.000008601 0.000005535 0.000008132 -0.000013224 0.000017733 0.000015911 -0.000004972 0.000004445 0.000008321 0.000000086 0.000009133 0.000007772 -0.000008743 0.000019943 0.000017581 -0.000006300 0.000011796 0.000019848 0.000000590 -0.000004418 -0.000013187 0.000003391 -0.000001382 0.000007349 0.000008054 0.000003060 -0.000011309 -0.000001883 -0.000003784 -0.000013745 0.000001816 0.000006203 -0.000000003 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:20CCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s5;s6;s1;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000144817 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:20CCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s5;s6;s1;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9793.inp" -scrdir="/scratch/" chk=000144817-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 000144817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 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 (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| 0.000223 0.000053 0.083292 0.037460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.554045e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 343.5682937206 104 240 104 30 30 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 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:20CCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s5;s6;s1;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.233399 0.000000 1.576936 1.580167 0.000000 1.576937 1.580175 2.186378 0.000000 1.502161 3.540028 2.639898 2.639817 0.000000 3.143052 1.506027 2.587890 2.588094 4.623614 0.000000 2.544975 4.750995 3.776537 3.776981 1.357946 5.646790 0.000000 4.473031 2.545135 3.740804 3.743494 5.931741 1.357168 6.994521 0.000000 1.105901 2.781810 2.222554 2.223131 2.148354 3.180179 2.672028 4.531411 0.000000 3.135191 1.103854 2.279559 2.279629 4.231803 2.147354 5.534885 2.666295 3.835295 0.000000 2.233643 2.236656 1.105192 2.763917 2.747076 3.476740 3.953862 4.471159 3.102966 2.479123 0.000000 2.295552 2.301158 1.102548 3.124160 3.319325 2.754762 4.215832 3.805765 2.504066 3.005303 1.795747 0.000000 2.295762 2.301078 3.124230 1.102577 3.319447 2.754995 4.216830 3.810309 2.505239 3.005233 3.833664 3.908269 0.000000 2.233397 2.236681 2.763729 1.105173 2.746637 3.477024 3.954118 4.474325 3.103336 2.479293 2.935122 3.833438 1.795834 0.000000 2.211785 3.753501 2.930304 2.930113 1.102928 5.063227 2.124489 6.279629 3.111222 4.178735 2.631822 3.757663 3.757570 2.631185 0.000000 3.045776 2.218933 2.845557 2.843121 4.536518 1.103012 5.343653 2.123051 2.696697 3.112701 3.900017 2.801705 2.797270 3.897667 5.193430 0.000000 3.540182 5.681326 4.670485 4.670851 2.148227 6.676593 1.095864 8.012918 3.764724 6.369623 4.654483 5.130771 5.131642 4.654654 2.471227 6.423571 0.000000 2.819693 5.031858 4.104095 4.104709 2.145499 5.659413 1.097577 7.014396 2.487789 5.952515 4.518609 4.346477 4.347825 4.519081 3.113126 5.150462 1.867534 0.000000 5.262042 3.540965 4.618064 4.620431 6.755580 2.146835 7.715533 1.095690 5.127194 3.758954 5.429045 4.516006 4.520165 5.431895 7.206676 2.468265 8.770172 7.604155 0.000000 4.986225 2.816784 4.097860 4.102063 6.354306 2.144744 7.530131 1.097610 5.250969 2.479274 4.598180 4.286301 4.293256 4.603383 6.523419 3.111984 8.489624 7.687161 1.868029 0.000000 C8H12 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 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:20CCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s5;s6;s1;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 6.7395406 0.9056337 0.8952812 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= 2628 NPrTT= 13084 LenC2= 2544 LenP2D= 9289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.29D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -311.353093626797 -311.416770107768 -0.063676480971 -311.523465806691 -0.106695698923 -311.521437895663 0.002027911028 -311.526263606610 -0.004825710947 -311.526490438517 -0.000226831908 -311.526492734635 -0.000002296117 -311.526402440065 0.000090294570 -311.526402509114 -0.000000069049 -311.526402537645 -0.000000028531 -311.526402606255 -0.000000068610 -311.526402608282 -0.000000002027 -311.526402608338 -0.000000000056 -311.526402608337 0.000000000001 -311.526402608 14 3.097831732150e+02 -1.409037368481e+03 4.441594989373e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15913029. IVT= 52462 IEndB= 52462 NGot= 939524096 MDV= 924563105 LenX= 924563105 LenY= 924551848 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= 5460 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15911155. 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= 5460 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= 3.52D-15 1.59D-09 XBig12= 1.90D+02 1.00D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.52D-15 1.59D-09 XBig12= 3.26D+01 1.58D+00. 60 vectors produced by pass 2 Test12= 3.52D-15 1.59D-09 XBig12= 1.07D-01 4.77D-02. 60 vectors produced by pass 3 Test12= 3.52D-15 1.59D-09 XBig12= 1.79D-05 6.37D-04. 22 vectors produced by pass 4 Test12= 3.52D-15 1.59D-09 XBig12= 1.72D-09 5.87D-06. 2 vectors produced by pass 5 Test12= 3.52D-15 1.59D-09 XBig12= 1.90D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 264 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.819 -0.065 57.540 6.912 -0.189 71.326 204.049 -0.238 87.677 22.757 -0.506 124.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT414.800S 2017-07-22T00:05:39.000+02:00 -9.90448 -9.90410 -9.90219 -9.90179 -9.89391 -9.89391 -9.88982 -9.88815 -0.77466 -0.70240 -0.67460 -0.59144 -0.59117 -0.52397 -0.50256 -0.47265 -0.43456 -0.41586 -0.39574 -0.36656 -0.36350 -0.34597 -0.33367 -0.32649 -0.30195 -0.28114 -0.27340 -0.26107 -0.22089 -0.21463 -0.03001 -0.01461 0.07213 0.08876 0.10430 0.10813 0.11926 0.12647 0.13151 0.14321 0.16173 0.16227 0.17550 0.17882 0.19373 0.20246 0.21804 0.22767 0.25533 0.25851 0.27073 0.27949 0.29520 0.30198 0.30985 0.31050 0.31987 0.34792 0.35278 0.36056 0.39539 0.39823 0.40685 0.40735 0.43204 0.43443 0.45310 0.47723 0.51120 0.51902 0.53654 0.54369 0.56984 0.59041 0.63180 0.68142 0.72029 0.82495 0.87128 0.89821 0.96439 0.96858 1.00157 1.01411 1.05149 1.10622 1.10802 1.14885 1.17083 1.17432 1.19064 1.27724 1.30397 1.34093 1.38530 1.51022 22.37635 22.42865 22.57271 22.59028 22.61998 22.69636 22.70258 22.71335 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 C C C C C C C C H H H H H H H H H H H H -0.135537 -0.180248 -0.530110 -0.530307 -0.088977 -0.000417 -0.592569 -0.617536 0.235014 0.220646 0.222483 0.238489 0.238433 0.222438 0.219138 0.223270 0.212181 0.214125 0.213356 0.216129 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C 0.099477 0.040398 -0.069138 -0.069436 0.130161 0.222853 -0.166263 -0.188052 0.00000 2.94317259e-02 9.98252932e-04 -8.92724847e-02 1.29818707e+02 -6.54934279e-02 5.75401542e+01 6.91183623e+00 -1.88954712e-01 7.13261294e+01 -29.6215 -13.9417 -0.0008 0.0006 0.0009 7.8597 42.4203 76.9374 108.3131 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 42.3304 76.8232 108.3093 237.2765 250.4030 313.8462 327.8613 344.1347 476.4408 653.3964 673.1670 673.7029 809.3682 822.5154 861.0952 918.3504 934.5905 939.7795 959.3895 977.2731 983.5252 1004.5139 1007.9388 1015.9836 1055.1910 1094.1351 1182.4572 1204.5850 1224.0726 1229.9380 1233.6804 1242.4321 1282.0801 1288.0936 1297.1547 1306.8589 1428.9400 1432.4710 1448.2009 1463.7384 1652.2538 1654.3261 3007.4717 3007.7605 3011.1682 3033.0690 3061.1632 3062.6444 3084.6453 3087.2536 3088.2012 3091.4535 3193.0273 3193.2480 3.1911 2.7667 2.5453 1.7556 2.9248 1.8479 1.5988 3.4147 2.4110 1.6423 1.7479 2.0985 1.9294 1.5070 2.7354 1.7575 1.3189 1.3281 2.0381 1.3283 3.7734 1.2063 1.1751 1.3962 1.2610 2.3699 1.3284 2.4180 1.5555 1.2031 1.5276 1.3548 1.3244 1.2342 1.3190 1.3943 1.2145 1.2332 1.0816 1.1071 4.7406 4.7706 1.0584 1.0725 1.0768 1.0858 1.0840 1.0834 1.1070 1.0698 1.0714 1.1021 1.1144 1.1142 0.0034 0.0096 0.0176 0.0582 0.1080 0.1072 0.1013 0.2383 0.3224 0.4131 0.4667 0.5612 0.7447 0.6007 1.1950 0.8733 0.6788 0.6911 1.1053 0.7474 2.1506 0.7172 0.7034 0.8491 0.8273 1.6716 1.0943 2.0672 1.3732 1.0723 1.3698 1.2321 1.2826 1.2065 1.3076 1.4031 1.4611 1.4910 1.3366 1.3976 7.6250 7.6925 5.6401 5.7165 5.7523 5.8854 5.9849 5.9872 6.2058 6.0076 6.0200 6.2056 6.6940 6.6942 0.1353 0.1331 0.0001 0.3299 0.0107 1.4097 0.1835 0.4508 0.9172 15.8125 5.3468 4.6530 1.2576 0.0152 2.1974 8.2915 71.4115 92.1544 12.9382 12.1255 0.0406 10.7042 15.2428 3.9741 0.7704 1.5520 1.7613 2.1249 0.1199 1.0195 2.8542 0.0236 4.0793 0.2398 2.6889 0.2405 8.7705 1.9469 9.2143 3.2130 12.6787 30.4449 62.4525 5.9164 14.6970 23.1866 25.6730 17.7312 14.8414 10.8912 10.3796 67.0040 26.4860 33.0830 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.05 0.00 0.09 0.03 0.00 0.08 0.01 -0.01 0.18 0.01 0.01 0.17 0.00 0.00 -0.07 -0.10 0.00 -0.04 0.10 0.00 -0.20 -0.08 0.00 -0.21 0.17 0.00 0.10 0.14 0.00 0.03 -0.01 -0.13 0.22 -0.03 0.06 0.26 -0.03 -0.07 0.26 -0.01 0.12 0.22 -0.13 0.00 -0.09 -0.23 0.01 0.01 0.05 0.00 -0.33 0.23 0.00 -0.19 -0.19 0.00 -0.30 0.05 0.00 -0.26 0.00 0.13 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