Gaussian 09 GINC-KIMIK2028 CBGUSER 000138610 EM64L-G09RevD.01 12-Jul-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 116.0737 0 1 AuxInfo=1/0/N:9,8,3,4,5,6,7,1,2/CRV:5.3,6.3,7.3,9.1/rA:19OO1CCC3C3C3CCHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s5;s8;s3;s3;s4;s4;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25007.inp" -scrdir="/scratch/" chk=000138610.chk nprocshared=4 mem=7GB #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 000138610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 6 19 7 4 6 10 11 7 12 13 6 7 8 9 14 15 16 17 18 1.3691 0.9718 1.2224 1.5229 1.492 1.0949 1.095 1.503 1.0937 1.0936 1.3378 1.4762 1.4782 1.5241 1.0962 1.0965 1.0948 1.0952 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 6 6 10 3 3 3 7 7 12 6 6 7 1 1 3 2 2 4 5 5 5 9 9 14 8 8 8 16 16 17 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 19 6 10 11 10 11 11 7 12 13 12 13 13 7 8 8 3 5 5 4 5 5 9 14 15 14 15 15 16 17 18 17 18 18 108.688 104.1936 111.0306 111.0327 111.1564 111.1492 108.2817 103.0995 111.5274 111.5365 110.0612 110.058 110.3445 104.6906 131.282 124.0273 119.393 124.5265 116.0802 124.5142 123.5498 111.9359 112.4295 110.2971 109.9042 108.9907 109.3072 105.6826 110.1517 111.2091 111.1909 107.9883 107.9812 108.1979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 6 6 6 10 10 10 11 11 11 4 4 10 10 11 11 3 3 12 12 13 13 7 7 8 8 6 6 8 8 6 6 6 7 7 7 5 5 5 14 14 14 15 15 15 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 5 7 12 13 7 12 13 7 12 13 1 5 1 5 1 5 2 5 2 5 2 5 1 3 1 3 2 4 2 4 9 14 15 9 14 15 16 17 18 16 17 18 16 17 18 -178.1606 1.6787 -0.1005 -118.1601 117.9596 -119.8421 122.0983 -1.782 119.6336 1.574 -122.3062 179.926 0.0734 -60.4174 119.73 60.2707 -119.5819 179.9803 0.1052 -60.9375 119.1873 60.8892 -118.9859 -179.8525 -0.0083 0.0382 179.8823 -179.9404 -0.0639 0.1587 -179.9647 -90.0062 31.8656 147.9969 89.8661 -148.2621 -32.1308 -179.7605 60.5521 -60.0937 57.6284 -62.059 177.2951 -57.4255 -177.1129 62.2413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 114 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2707 LenP2D= 9989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.07D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00421 0.00637 0.00708 0.01206 0.01544 0.01925 0.02072 0.02693 0.04262 0.04278 0.04564 0.05518 0.05552 0.05642 0.05718 0.05928 0.08412 0.08511 0.08666 0.09615 0.10932 0.12844 0.15724 0.16001 0.16138 0.16272 0.20661 0.22454 0.23210 0.24955 0.24990 0.26168 0.29516 0.30121 0.30881 0.31320 0.33910 0.34040 0.34156 0.34194 0.34209 0.34244 0.34262 0.34348 0.34422 0.34450 0.35647 0.50525 0.52859 0.58825 0.88029 RFO step: Lambda=-1.38132206D-05. 1 2 3 0.00238525 0.00000920 0.00000000 0.00001107 0.00000648 0.00000648 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.61835 1.87633 2.39268 2.93257 2.85763 2.08905 2.08928 2.92440 2.08729 2.08750 2.60006 2.78647 2.85347 2.93522 2.09885 2.09027 2.08825 2.08924 2.08584 1.93709 1.80023 1.97125 1.97214 1.92787 1.92792 1.86528 1.83960 1.97043 1.96925 1.90991 1.91099 1.86334 1.88503 2.24699 2.15092 2.03909 2.24090 2.00318 2.18616 2.20010 1.89673 1.96410 1.94018 1.88098 1.91842 1.89430 1.86204 1.93254 1.94854 1.91886 1.89074 1.88677 1.88459 3.11954 -0.01744 -0.00377 -2.08769 2.08081 -2.08510 2.11417 -0.00051 2.07806 -0.00586 -2.12054 -3.13660 0.00101 -1.02549 2.11212 1.03441 -2.11116 3.12696 0.00535 -1.03259 2.12899 1.00413 -2.11747 3.13945 0.00239 -0.02605 3.12008 -3.12623 -0.00483 0.03765 -3.12414 -1.62473 0.53580 2.57050 1.48968 -2.63297 -0.59827 -3.12239 1.05256 -1.03865 0.98824 -1.12000 3.07197 -1.04219 3.13277 1.04155 0.00007 -0.00054 -0.00113 0.00034 -0.00006 0.00000 -0.00001 -0.00029 -0.00009 -0.00027 0.00081 0.00115 -0.00032 0.00001 0.00023 -0.00016 0.00008 -0.00003 -0.00007 0.00013 -0.00004 -0.00006 -0.00006 0.00011 0.00006 -0.00001 0.00042 -0.00034 -0.00016 0.00006 -0.00029 0.00029 -0.00018 0.00028 -0.00010 0.00022 -0.00025 0.00004 0.00022 0.00003 -0.00023 0.00014 -0.00001 0.00009 -0.00010 -0.00001 -0.00011 0.00024 -0.00009 0.00015 -0.00011 -0.00017 -0.00003 0.00012 0.00007 0.00015 -0.00001 -0.00003 0.00007 -0.00009 -0.00011 0.00017 0.00001 -0.00001 -0.00004 0.00000 -0.00008 -0.00004 0.00002 0.00007 0.00029 -0.00025 0.00017 -0.00037 0.00039 -0.00015 -0.00011 -0.00017 -0.00004 -0.00009 -0.00029 0.00026 -0.00036 0.00019 -0.00006 -0.00011 -0.00019 0.00002 -0.00002 -0.00011 -0.00008 -0.00004 -0.00004 -0.00009 -0.00005 -0.00005 0.00010 0.00014 0.00014 0.00118 -0.00048 -0.00138 0.00191 -0.00084 0.00009 0.00003 -0.00042 -0.00013 -0.00027 0.00031 0.00343 -0.00096 -0.00003 0.00071 -0.00005 0.00029 0.00034 0.00011 -0.00045 -0.00014 -0.00121 -0.00131 0.00160 0.00094 0.00022 0.00015 -0.00193 -0.00187 0.00163 -0.00035 0.00241 -0.00090 0.00245 -0.00150 -0.00005 -0.00101 0.00106 0.00108 -0.00083 -0.00018 0.00165 0.00060 -0.00030 -0.00109 0.00004 -0.00105 0.00043 0.00014 0.00109 -0.00078 -0.00049 -0.00047 0.00510 0.00415 0.00378 0.00276 0.00242 0.00256 0.00154 0.00120 0.00415 0.00313 0.00279 -0.00105 -0.00023 -0.00175 -0.00094 0.00011 0.00092 0.00900 -0.00605 0.00768 -0.00737 0.01132 -0.00373 -0.00271 -0.00363 0.00023 -0.00070 -0.00918 0.00601 -0.01197 0.00322 0.00732 0.00758 0.00647 0.01068 0.01094 0.00982 0.00371 0.00431 0.00408 0.00255 0.00315 0.00292 0.00438 0.00498 0.00475 -0.00068 -0.00049 -0.00018 -0.00060 0.00022 -0.00015 -0.00013 -0.00069 -0.00030 -0.00035 0.00061 0.00008 -0.00019 -0.00015 -0.00012 -0.00037 -0.00011 -0.00035 -0.00027 0.00083 -0.00007 0.00028 0.00016 -0.00008 -0.00005 -0.00023 0.00065 -0.00010 0.00004 -0.00085 -0.00053 0.00070 0.00021 -0.00072 0.00051 0.00071 -0.00026 -0.00045 -0.00012 0.00048 -0.00035 -0.00043 -0.00052 0.00177 -0.00026 0.00039 -0.00091 0.00064 -0.00051 0.00008 -0.00021 -0.00020 0.00019 0.00020 -0.00059 0.00015 0.00083 -0.00005 0.00015 0.00083 -0.00005 0.00013 0.00081 -0.00007 -0.00090 -0.00021 -0.00065 0.00004 -0.00102 -0.00033 0.00063 -0.00007 0.00044 -0.00026 0.00049 -0.00021 0.00096 0.00017 0.00097 0.00019 -0.00075 -0.00006 -0.00075 -0.00005 -0.00848 -0.00954 -0.00988 -0.00847 -0.00952 -0.00986 -0.00302 -0.00285 -0.00281 -0.00184 -0.00166 -0.00163 -0.00082 -0.00065 -0.00061 0.00050 -0.00097 -0.00156 0.00131 -0.00061 -0.00006 -0.00009 -0.00111 -0.00043 -0.00062 0.00092 0.00351 -0.00115 -0.00018 0.00059 -0.00042 0.00019 -0.00001 -0.00016 0.00038 -0.00020 -0.00093 -0.00115 0.00151 0.00089 -0.00001 0.00080 -0.00202 -0.00183 0.00079 -0.00087 0.00311 -0.00069 0.00173 -0.00098 0.00066 -0.00127 0.00061 0.00100 -0.00031 -0.00051 0.00122 0.00008 0.00147 -0.00134 0.00043 -0.00197 0.00107 -0.00037 0.00118 -0.00099 -0.00069 -0.00028 0.00530 0.00356 0.00393 0.00358 0.00236 0.00271 0.00236 0.00114 0.00428 0.00394 0.00272 -0.00194 -0.00044 -0.00240 -0.00090 -0.00092 0.00059 0.00962 -0.00612 0.00811 -0.00763 0.01181 -0.00394 -0.00175 -0.00347 0.00120 -0.00052 -0.00995 0.00596 -0.01274 0.00317 -0.00116 -0.00196 -0.00341 0.00221 0.00141 -0.00004 0.00069 0.00146 0.00126 0.00071 0.00148 0.00129 0.00356 0.00433 0.00414 2.61885 1.87536 2.39113 2.93388 2.85702 2.08899 2.08919 2.92329 2.08686 2.08688 2.60098 2.78998 2.85231 2.93504 2.09945 2.08985 2.08843 2.08923 2.08567 1.93747 1.80003 1.97031 1.97099 1.92938 1.92880 1.86527 1.84039 1.96841 1.96743 1.91069 1.91012 1.86645 1.88434 2.24871 2.14994 2.03975 2.23964 2.00379 2.18716 2.19980 1.89622 1.96532 1.94026 1.88245 1.91708 1.89473 1.86008 1.93361 1.94817 1.92004 1.88976 1.88609 1.88432 3.12484 -0.01389 0.00015 -2.08411 2.08317 -2.08239 2.11653 0.00063 2.08235 -0.00192 -2.11782 -3.13854 0.00057 -1.02790 2.11122 1.03349 -2.11058 3.13658 -0.00077 -1.02448 2.12136 1.01593 -2.12141 3.13769 -0.00108 -0.02485 3.11956 -3.13618 0.00113 0.02491 -3.12097 -1.62589 0.53384 2.56709 1.49188 -2.63156 -0.59832 -3.12170 1.05403 -1.03739 0.98895 -1.11851 3.07326 -1.03862 3.13710 1.04569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001147 0.000250 0.009039 0.002385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.152033e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 6 19 7 4 6 10 11 7 12 13 6 7 8 9 14 15 16 17 18 1.3856 0.9929 1.2662 1.5519 1.5122 1.1055 1.1056 1.5475 1.1045 1.1047 1.3759 1.4745 1.51 1.5533 1.1107 1.1061 1.1051 1.1056 1.1038 -DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0011|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0008|-DE/DX = 0.0011|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 6 4 4 4 6 6 10 3 3 3 7 7 12 6 6 7 1 1 3 2 2 4 5 5 5 9 9 14 8 8 8 16 16 17 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 19 6 10 11 10 11 11 7 12 13 12 13 13 7 8 8 3 5 5 4 5 5 9 14 15 14 15 15 16 17 18 17 18 18 110.9868 103.1455 112.9441 112.9951 110.4586 110.4616 106.8724 105.4011 112.8972 112.83 109.4297 109.4916 106.7614 108.004 128.7428 123.2387 116.8314 128.3943 114.7738 125.2578 126.0567 108.6746 112.5346 111.1642 107.772 109.9174 108.5355 106.6873 110.7265 111.6432 109.9429 108.3316 108.1042 107.9792 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 19 19 6 6 6 10 10 10 11 11 11 4 4 10 10 11 11 3 3 12 12 13 13 7 7 8 8 6 6 8 8 6 6 6 7 7 7 5 5 5 14 14 14 15 15 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 5 7 12 13 7 12 13 7 12 13 1 5 1 5 1 5 2 5 2 5 2 5 1 3 1 3 2 4 2 4 9 14 15 9 14 15 16 17 18 16 17 18 16 17 178.7364 -0.9993 -0.2162 -119.6159 119.2217 -119.4673 121.133 -0.0294 119.0642 -0.3355 -121.4979 -179.7138 0.0581 -58.7565 121.0154 59.2674 -120.9607 179.1614 0.3068 -59.163 121.9824 57.5323 -121.3223 179.8771 0.1367 -1.4925 178.7672 -179.12 -0.2769 2.1571 -178.9998 -93.0904 30.699 147.2787 85.3523 -150.8583 -34.2786 -178.8997 60.3075 -59.5103 56.6217 -64.1711 176.0111 -59.7129 179.4943 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13226 0.85947 0.94953 0.88412 1.08379 1.10793 1.28542 0.25444 0.32167 0.49720 1.13243 0.85925 0.97168 0.83499 1.29348 1.11669 0.99708 0.40645 0.22319 0.35328 1.17417 0.81422 0.72725 0.60697 0.88093 0.89253 0.94376 0.11720 0.07621 0.24649 1.17418 0.81418 0.72850 0.59960 0.90712 0.86967 0.94159 0.14644 0.05954 0.25794 1.17424 0.81398 0.74588 0.33165 0.90930 0.91207 0.83129 -0.06354 -0.04189 0.24866 1.17448 0.81382 0.77560 0.34659 0.94664 0.79779 0.78417 0.03369 0.05316 0.18734 1.17458 0.81376 0.79322 0.34054 0.90941 0.88564 0.70380 0.12669 0.11090 0.16993 1.17418 0.81425 0.72317 0.63662 0.86668 0.94304 0.89984 0.07579 0.23662 0.12446 1.17423 0.81437 0.72834 0.66649 0.90682 0.93160 0.88230 0.18474 0.23260 0.14481 0.51322 0.23636 0.51348 0.23757 0.51232 0.23214 0.51226 0.23002 0.51969 0.29371 0.51135 0.21910 0.51530 0.26021 0.51608 0.28114 0.51241 0.23868 0.49143 0.14635 -0.2189 -3.0117 -0.1141 3.0218 -45.6739 -65.5521 -52.6079 4.1769 -1.4754 -1.4336 8.9374 -10.9408 2.0034 4.1769 -1.4754 -1.4336 12.8406 -15.9495 2.1570 -7.8294 -1.1967 3.8251 5.8847 2.4299 0.9803 1.6260 -825.6453 -686.9058 -126.3140 -4.0461 -4.5699 27.8139 -7.9381 -7.7983 1.3714 -224.7520 -156.4994 -114.3033 -0.4081 -4.9512 -0.6488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,8,3,4,5,6,7,1,2/CRV:5.3,6.3,7.3,9.1/rA:19OO1CCC3C3C3CCHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s5;s8;s3;s3;s4;s4;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.845261 0.000000 2.469414 3.693203 0.000000 3.708355 2.502027 1.551851 0.000000 2.486143 2.444417 2.433830 2.455683 0.000000 1.385573 3.526294 1.512195 2.400494 1.375893 0.000000 3.665982 1.266154 2.465492 1.547526 1.474537 2.306834 0.000000 3.182879 3.057128 3.903203 3.908203 1.509989 2.602605 2.625867 0.000000 3.931313 3.678929 4.716159 4.686158 2.547619 3.489268 3.432342 1.553252 0.000000 2.764703 4.413411 1.105478 2.228871 3.176985 2.162739 3.238336 4.579420 5.585200 0.000000 2.768342 4.417432 1.105600 2.229596 3.176776 2.162867 3.236015 4.569404 5.097419 1.775925 0.000000 4.424927 2.837321 2.227577 1.104547 3.205613 3.176909 2.179924 4.579689 5.058966 2.993869 2.413519 0.000000 4.419272 2.829146 2.226830 1.104657 3.201862 3.173569 2.180803 4.585108 5.545097 2.411407 2.995765 1.773143 0.000000 2.944771 4.051539 4.279774 4.595787 2.173626 2.827935 3.495617 1.110666 2.195805 4.774702 4.951638 5.377296 5.210266 0.000000 4.124400 2.753074 4.509911 4.199388 2.126777 3.391181 2.745391 1.106122 2.174495 5.113665 5.301002 4.891596 4.683797 1.778377 0.000000 4.746834 4.474211 5.760485 5.726885 3.501637 4.459417 4.392647 2.201964 1.105054 6.575143 6.171198 6.127207 6.528689 2.523100 2.519168 0.000000 3.537315 4.356145 4.589758 4.841993 2.833980 3.365775 3.859414 2.213962 1.105580 5.484300 4.758951 5.137751 5.810931 2.585364 3.107989 1.792193 0.000000 4.575142 3.186775 4.825141 4.487071 2.800976 3.862769 3.205512 2.190993 1.103778 5.790208 5.157669 4.663996 5.350436 3.107415 2.506444 1.788162 1.787172 0.000000 0.992912 5.044265 3.325067 4.370521 2.600177 1.972598 3.994339 2.782866 3.468593 3.665672 3.678110 5.105240 5.092253 2.282043 3.763674 4.115964 3.084143 4.298396 0.000000 1.8544085 1.6483027 0.9499464 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= 109 109 110 110 110 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2704 LenP2D= 9923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.21D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 110 110 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.393886868117 -422.357765162799 0.036121705318 -422.538781638697 -0.181016475898 -422.534703384709 0.004078253988 -422.614991492011 -0.080288107302 -422.635627974482 -0.020636482471 -422.636021347805 -0.000393373323 -422.636093031322 -0.000071683517 -422.636099101014 -0.000006069692 -422.636100039686 -0.000000938672 -422.636136658904 -0.000036619218 -422.636136817723 -0.000000158819 -422.636136750937 0.000000066786 -422.636136833739 -0.000000082802 -422.636136834465 -0.000000000725 -422.636136834491 -0.000000000027 -422.636136834504 -0.000000000013 -422.636136834509 -0.000000000006 -422.636136835 18 4.213206184594e+02 -1.891555706735e+03 5.953789865331e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19658457. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.61286315e-02 -1.18491252e+00 -4.48973618e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.018056479 -0.016989866 -0.004017085 -0.020433328 0.064261612 0.004833865 0.010916731 -0.011441553 -0.002429344 0.004263476 -0.008039778 -0.001146361 0.011314219 0.031384316 0.000873242 0.005554657 -0.025495409 -0.001638771 -0.008555143 -0.024245913 0.001359049 -0.003412234 -0.000943066 0.005648142 -0.006613332 0.001092652 -0.005801268 0.003619027 -0.006742121 0.002655553 0.002215257 -0.006788317 -0.003891812 0.003544277 0.006010313 -0.002633850 0.004241153 0.006025945 0.001129472 -0.003503665 -0.007769454 0.006585934 0.001533315 0.005726169 0.002157561 -0.007273450 0.000516042 0.000105717 0.000607525 -0.004946036 -0.005095991 0.001588437 0.004012990 -0.002713300 -0.017663402 -0.005628525 0.004019247 0.064261612 0.012574802 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -422.647956475556 -422.648147075702 -0.000190600146 -422.648130378132 0.000016697570 -422.648150281890 -0.000019903758 -422.648150494840 -0.000000212951 -422.648188514635 -0.000038019795 -422.648188597801 -0.000000083166 -422.648188610526 -0.000000012725 -422.648188664598 -0.000000054071 -422.648188676359 -0.000000011762 -422.648188676879 -0.000000000520 -422.648188676922 -0.000000000043 -422.648188676925 -0.000000000003 -422.648188677 13 4.205949732547e+02 -1.873791374994e+03 5.869739342939e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19657223. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 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 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 -18.822393 -18.736557 -9.988500 -9.974842 -9.920221 -9.912526 -9.912381 -9.907296 -9.890538 -1.000832 -0.929750 -0.782009 -0.714102 -0.649206 -0.631256 -0.566931 -0.543065 -0.501057 -0.452071 -0.434947 -0.404278 -0.384711 -0.374496 -0.363309 -0.355862 -0.347507 -0.339288 -0.326884 -0.324258 -0.311339 -0.303255 -0.293355 -0.211946 -0.189889 -0.068664 0.006087 0.019907 0.086817 0.101738 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1.075695 1.241985 1.098956 1.576296 1.308376 1.434572 1.718901 1.243773 1.008999 1.166433 1.518602 1.223066 0.801135 1.747366 1.554714 1.297547 1.203915 1.438209 1.592655 1.868075 1.519161 1.729140 1.937196 1.801217 1.365805 2.038937 1.992320 2.122464 1.786975 2.769953 2.033629 2.359933 1.954429 2.286915 1.716984 2.463591 2.490959 2.052398 2.489750 2.595383 2.632149 2.688045 2.588328 2.968130 2.993412 3.041397 2.759319 3.013389 2.976984 3.042261 2.517988 2.930610 2.621041 2.532259 2.572164 2.670145 2.665251 2.721462 2.726843 2.679360 2.758366 5.050289 5.148811 57.412277 57.411178 57.412413 57.401288 57.384095 57.373899 57.393976 105.847018 105.843462 4.205949732547D+02 PT357.600S 2017-07-12T13:00:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.375820 -0.188521 -0.479742 -0.498764 0.138368 0.086718 -0.028469 -0.494653 -0.666287 0.250413 0.248943 0.255540 0.257722 0.186607 0.269542 0.224494 0.202779 0.248907 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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 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 -18.82239 -18.73656 -9.98850 -9.97484 -9.92022 -9.91253 -9.91238 -9.90730 -9.89054 -1.00083 -0.92975 -0.78201 -0.71410 -0.64921 -0.63126 -0.56693 -0.54307 -0.50106 -0.45207 -0.43495 -0.40428 -0.38471 -0.37450 -0.36331 -0.35586 -0.34751 -0.33929 -0.32688 -0.32426 -0.31134 -0.30325 -0.29336 -0.21195 -0.18989 -0.06866 0.00609 0.01991 0.08682 0.10174 0.10625 0.10991 0.13122 0.13553 0.14917 0.15077 0.15808 0.17483 0.18100 0.19314 0.19504 0.21662 0.24025 0.24838 0.25826 0.26372 0.26745 0.27299 0.28750 0.29649 0.34205 0.34595 0.35821 0.37290 0.38188 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0.09692 0.02134 -0.09900 -0.20267 -0.04128 -0.36521 -0.06292 0.76973 -0.28383 -0.46467 -0.05102 -0.35598 0.25801 -0.23514 0.08113 0.05038 -0.30123 -0.12369 -0.23360 0.17412 -0.08651 -0.33543 0.10121 0.04570 0.00086 -0.00392 -0.93347 -0.10232 -0.33891 1.15631 -1.35702 -0.51412 0.45462 -0.74718 -0.35641 0.69365 0.06035 -0.53160 0.33112 -0.56783 0.28508 0.18365 -0.12381 0.10350 -0.03816 -0.43067 0.25295 0.24581 -0.43007 0.00221 -0.01240 0.04377 -0.02569 0.00496 0.03302 -0.00617 -0.00384 -0.01851 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85943 0.95166 0.89275 1.09506 1.08291 1.27750 0.28163 0.31522 0.49363 1.13253 0.85917 0.97583 0.85722 1.28441 1.08377 1.00062 0.41932 0.23989 0.36684 1.17424 0.81424 0.72616 0.63082 0.87054 0.88107 0.93582 0.11640 0.08729 0.23712 1.17426 0.81420 0.72524 0.63768 0.89072 0.85453 0.93348 0.15413 0.07377 0.24359 1.17432 0.81402 0.74595 0.36339 0.89829 0.89222 0.82362 -0.07376 -0.07585 0.25210 1.17455 0.81387 0.77515 0.38143 0.93323 0.78571 0.76922 0.05612 0.04370 0.20021 1.17466 0.81383 0.78988 0.37073 0.89325 0.87284 0.69094 0.11949 0.09765 0.18026 1.17425 0.81426 0.72125 0.66018 0.85166 0.93349 0.88911 0.07889 0.22773 0.13129 1.17427 0.81439 0.72689 0.68006 0.89885 0.92729 0.87088 0.18759 0.23422 0.14857 0.50844 0.24231 0.50861 0.24331 0.50791 0.24381 0.50770 0.24116 0.51391 0.30587 0.50786 0.23429 0.51114 0.26813 0.51147 0.28402 0.50909 0.24356 0.47900 0.15527 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.382079 -0.219608 -0.473702 -0.501596 0.185681 0.066822 -0.003516 -0.482128 -0.663018 0.249250 0.248081 0.248284 0.251144 0.180227 0.257848 0.220724 0.204514 0.247348 0.365726 0.00000 -7.87658177e-02 -1.38200864e+00 -1.43206207e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2002 -3.5127 -0.0364 3.5186 -46.2984 -64.8260 -53.0542 4.4271 -1.5902 -1.7841 8.4278 -10.0998 1.6720 4.4271 -1.5902 -1.7841 13.5649 -23.4502 1.8073 -8.2030 -1.4335 3.2326 5.5214 1.4243 1.9906 2.2204 -841.9702 -717.9684 -130.9557 3.8845 -4.3860 43.3792 -8.3137 -8.2537 5.2431 -233.1581 -160.9247 -120.2011 0.5866 -6.9397 2.7348 0 -422.6481887 6.993E-9 6.128E-4 6.2658536,-7.5089363,1.2430827,3.2914227,-1.1822655,-1.3264115 C01 [X(C7H10O2)] -0.0787658 -1.3820086 -0.0143206 @ -0.000713876 -0.000002776 0.000350525 0.000122999 -0.001089803 -0.000832625 -0.000109233 -0.000532936 -0.000105495 -0.000202125 0.000782416 -0.000624296 -0.001775129 -0.000762435 -0.000421156 0.001041596 -0.000435053 -0.000015007 0.001075371 0.002287646 0.001874735 0.000825448 0.000689028 -0.000399314 0.000119557 0.000111888 0.000253264 0.000098650 0.000108717 -0.000030272 0.000105161 0.000080717 0.000014980 -0.000076222 -0.000354693 -0.000081302 -0.000395285 -0.000277564 0.000110135 -0.000176601 -0.000145669 0.000120882 -0.000155761 -0.000344740 0.000153065 -0.000123322 -0.000007559 -0.000159424 -0.000046447 -0.000024063 0.000052032 -0.000120694 -0.000079330 -0.000038090 0.000505914 -0.000003792 -0.000222637 116.0737 AuxInfo=1/0/N:9,8,3,4,5,6,7,1,2/CRV:5.3,6.3,7.3,9.1/rA:19OO1CCC3C3C3CCHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s5;s8;s3;s3;s4;s4;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000138610 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:9,8,3,4,5,6,7,1,2/CRV:5.3,6.3,7.3,9.1/rA:19OO1CCC3C3C3CCHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s5;s8;s3;s3;s4;s4;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25413.inp" -scrdir="/scratch/" chk=000138610-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 000138610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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| 0.002402 0.000629 0.102560 0.039057 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.817918e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 443.5742577989 110 256 110 34 34 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,8,3,4,5,6,7,1,2/CRV:5.3,6.3,7.3,9.1/rA:19OO1CCC3C3C3CCHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s5;s8;s3;s3;s4;s4;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.845261 0.000000 2.469413 3.693203 0.000000 3.708355 2.502027 1.551852 0.000000 2.486143 2.444416 2.433831 2.455683 0.000000 1.385572 3.526294 1.512195 2.400494 1.375894 0.000000 3.665982 1.266154 2.465492 1.547525 1.474537 2.306835 0.000000 3.182879 3.057127 3.903203 3.908203 1.509988 2.602606 2.625867 0.000000 3.931313 3.678929 4.716160 4.686158 2.547619 3.489269 3.432343 1.553252 0.000000 2.764702 4.413411 1.105478 2.228872 3.176985 2.162738 3.238336 4.579419 5.585200 0.000000 2.768342 4.417431 1.105599 2.229596 3.176776 2.162867 3.236015 4.569404 5.097418 1.775926 0.000000 4.424927 2.837321 2.227577 1.104546 3.205613 3.176909 2.179924 4.579689 5.058967 2.993870 2.413518 0.000000 4.419272 2.829146 2.226830 1.104657 3.201862 3.173569 2.180803 4.585107 5.545097 2.411407 2.995765 1.773143 0.000000 2.944771 4.051539 4.279774 4.595787 2.173625 2.827936 3.495618 1.110666 2.195805 4.774702 4.951638 5.377296 5.210266 0.000000 4.124400 2.753074 4.509911 4.199388 2.126776 3.391181 2.745391 1.106121 2.174495 5.113665 5.301001 4.891596 4.683796 1.778377 0.000000 4.746835 4.474211 5.760486 5.726885 3.501637 4.459418 4.392647 2.201965 1.105054 6.575143 6.171198 6.127207 6.528689 2.523100 2.519168 0.000000 3.537316 4.356145 4.589758 4.841993 2.833981 3.365776 3.859415 2.213962 1.105580 5.484300 4.758951 5.137752 5.810932 2.585364 3.107988 1.792193 0.000000 4.575143 3.186775 4.825142 4.487071 2.800976 3.862770 3.205513 2.190994 1.103779 5.790209 5.157669 4.663996 5.350437 3.107415 2.506444 1.788162 1.787173 0.000000 0.992912 5.044265 3.325067 4.370521 2.600178 1.972598 3.994340 2.782866 3.468593 3.665671 3.678109 5.105240 5.092253 2.282044 3.763674 4.115964 3.084143 4.298396 0.000000 C7H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,8,3,4,5,6,7,1,2/CRV:5.3,6.3,7.3,9.1/rA:19OO1CCC3C3C3CCHHHHHHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s5;s8;s3;s3;s4;s4;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; 1.8544083 1.6483026 0.9499464 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= 2775 NPrTT= 14080 LenC2= 2704 LenP2D= 9923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.21D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 110 110 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.413510425517 -422.473996968836 -0.060486543320 -422.483726712346 -0.009729743510 -422.288850724901 0.194875987446 -422.636831337077 -0.347980612176 -422.646415354463 -0.009584017386 -422.648119652653 -0.001704298191 -422.648129828835 -0.000010176182 -422.648152767812 -0.000022938977 -422.648154290287 -0.000001522476 -422.648188179426 -0.000033889139 -422.648188247992 -0.000000068566 -422.648188209884 0.000000038108 -422.648188293954 -0.000000084070 -422.648188295715 -0.000000001761 -422.648188295763 -0.000000000048 -422.648188295786 -0.000000000023 -422.648188295795 -0.000000000009 -422.648188296 18 4.205950179380e+02 -1.873791475038e+03 5.869740110052e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19657407. IVT= 56392 IEndB= 56392 NGot= 939524096 MDV= 920829140 LenX= 920829140 LenY= 920816599 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19654451. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.31D-15 1.67D-09 XBig12= 2.28D+02 1.16D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.31D-15 1.67D-09 XBig12= 2.32D+01 1.04D+00. 57 vectors produced by pass 2 Test12= 4.31D-15 1.67D-09 XBig12= 6.54D-02 3.30D-02. 57 vectors produced by pass 3 Test12= 4.31D-15 1.67D-09 XBig12= 3.28D-05 6.25D-04. 29 vectors produced by pass 4 Test12= 4.31D-15 1.67D-09 XBig12= 2.75D-09 5.94D-06. 3 vectors produced by pass 5 Test12= 4.31D-15 1.67D-09 XBig12= 1.52D-13 5.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 260 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.842 4.387 96.090 4.178 0.576 54.601 140.142 34.272 228.267 11.172 6.881 86.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT451.500S 2017-07-12T13:02:56.000+02:00 -18.82239 -18.73655 -9.98849 -9.97484 -9.92022 -9.91252 -9.91238 -9.90730 -9.89054 -1.00083 -0.92975 -0.78201 -0.71410 -0.64921 -0.63126 -0.56693 -0.54307 -0.50105 -0.45207 -0.43494 -0.40428 -0.38471 -0.37450 -0.36331 -0.35586 -0.34751 -0.33929 -0.32688 -0.32426 -0.31134 -0.30325 -0.29335 -0.21194 -0.18989 -0.06866 0.00609 0.01991 0.08682 0.10174 0.10625 0.10991 0.13123 0.13553 0.14917 0.15077 0.15807 0.17483 0.18100 0.19314 0.19505 0.21662 0.24025 0.24839 0.25826 0.26370 0.26746 0.27298 0.28750 0.29649 0.34207 0.34594 0.35821 0.37290 0.38189 0.39683 0.41247 0.42965 0.43976 0.45571 0.48540 0.49296 0.51377 0.52304 0.54276 0.59457 0.62581 0.64952 0.70198 0.73950 0.78233 0.81853 0.82689 0.88898 0.90780 0.91850 0.94118 0.98769 1.00514 1.04672 1.06311 1.06630 1.08237 1.09501 1.11689 1.13572 1.15534 1.18864 1.32414 1.44199 1.64454 1.72892 22.33110 22.53921 22.56605 22.58295 22.64279 22.65929 22.71625 41.47839 41.56958 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.382099 -0.219572 -0.473668 -0.501691 0.185754 0.066941 -0.003651 -0.482211 -0.663020 0.249232 0.248062 0.248317 0.251179 0.180227 0.257882 0.220730 0.204512 0.247358 0.365720 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.016379 -0.219572 0.023625 -0.002195 0.185754 0.066941 -0.003651 -0.044102 0.009579 0.00000 1.69414082e-02 1.38364563e+00 4.30020576e-02 9.08421351e+01 4.38695967e+00 9.60899177e+01 4.17845508e+00 5.76352345e-01 5.46008403e+01 -2.9058 -0.0011 -0.0010 -0.0003 10.6166 17.4066 47.0290 105.3386 130.7598 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 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 46.6699 105.3139 130.7499 162.8492 185.2107 267.7150 309.2885 391.1700 486.8962 510.5788 540.3491 545.6818 624.9226 645.9140 676.3346 762.8956 831.6615 927.9398 941.1947 1001.3662 1002.2033 1054.1026 1075.5886 1094.4615 1133.1967 1148.8114 1190.9881 1241.6756 1260.2719 1273.3821 1303.4747 1329.1118 1386.8203 1399.8098 1439.5857 1461.1822 1466.3631 1475.5124 1486.9711 1608.0026 1660.7448 2957.6254 2983.0364 3004.0947 3022.4492 3034.7745 3052.1827 3079.1221 3079.6641 3093.0924 3529.0340 2.6167 3.0702 2.0998 4.1669 1.4077 1.5670 5.3135 3.2955 1.4395 3.8074 5.1411 2.1558 3.4064 4.3111 3.4176 1.2996 1.5333 2.1881 2.3722 2.1587 2.1757 3.2753 1.9603 1.7842 1.2137 2.4689 1.1214 1.4573 1.5265 1.4157 1.7605 2.0608 1.4382 2.1200 1.0866 1.1013 1.0862 1.0689 1.0657 10.6266 8.8814 1.0658 1.0357 1.0592 1.0624 1.0945 1.1024 1.1006 1.1016 1.1006 1.0653 0.0034 0.0201 0.0211 0.0651 0.0284 0.0662 0.2995 0.2971 0.2011 0.5848 0.8844 0.3782 0.7838 1.0597 0.9211 0.4456 0.6248 1.1101 1.2381 1.2753 1.2876 2.1442 1.3362 1.2592 0.9183 1.9198 0.9372 1.3238 1.4284 1.3525 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