Gaussian 09 GINC-KIMIK2023 CBGUSER 000171001 EM64L-G09RevD.01 25-Sep-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 124.05109999999999 0 1 AuxInfo=1/0/N:9,5,6,7,8,3,4,2,1/rA:17OOOOCCCCCHHHHHHHH/rB:;;;s1;s3s5;s4s6;s1s2s7;s2s5;s5;s6;s7;s8;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7348.inp" -scrdir="/scratch/" chk=000171001.chk nprocshared=4 mem=7500MB #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 000171001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 5 8 8 9 6 16 7 17 6 9 10 7 11 8 12 13 14 15 1.4399 1.4444 1.439 1.445 1.413 0.9724 1.4193 0.9726 1.532 1.5222 1.0922 1.5332 1.0965 1.5291 1.0941 1.093 1.0948 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 6 7 1 1 1 6 6 9 3 3 3 5 5 7 4 4 4 6 6 8 1 1 1 2 2 7 2 2 2 5 5 14 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 9 16 17 6 9 10 9 10 10 5 7 11 7 11 11 6 8 12 8 12 12 2 7 13 7 13 13 5 14 15 14 15 15 94.7758 103.0928 107.4304 108.2373 100.5692 99.0911 113.4886 112.5526 114.6866 114.5326 112.8115 113.0372 108.361 101.4388 110.0883 111.0064 110.3861 109.2656 109.338 100.7322 113.5865 113.2457 105.7467 102.0517 112.3285 106.7859 112.7605 116.1386 102.8502 107.3226 110.3358 111.6842 114.4482 109.7869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 9 9 9 8 8 8 16 16 16 17 17 17 1 1 1 9 9 9 10 10 10 1 1 1 6 6 6 10 10 10 3 3 3 5 5 5 11 11 11 4 4 4 6 6 6 12 12 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 8 8 8 8 8 8 9 9 9 6 6 6 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 9 10 2 7 13 1 7 13 5 14 15 5 7 11 6 8 12 3 7 11 3 7 11 3 7 11 2 14 15 2 14 15 2 14 15 4 8 12 4 8 12 4 8 12 1 2 13 1 2 13 1 2 13 -59.9988 55.15 177.022 -52.5856 58.9463 -175.9769 26.9293 -81.2291 150.0472 8.8025 -109.1109 131.3002 -174.0662 -59.6949 63.7799 57.7204 -52.177 -176.6312 159.7941 38.5798 -79.0286 55.2261 -65.9883 176.4033 -78.0654 160.7203 43.1118 -41.2816 73.5128 -160.969 64.2394 179.0338 -55.448 -162.3944 -47.6 77.9182 121.1064 -123.5088 -2.1046 -117.8373 -2.4525 118.9517 -0.8964 114.4885 -124.1073 81.8634 -167.3889 -40.6505 -34.357 76.3907 -156.8709 -156.0019 -45.2541 81.4842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2441 LenP2D= 9277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.69D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00301 0.00607 0.01017 0.01433 0.02728 0.03387 0.04140 0.04719 0.05242 0.05524 0.05668 0.05938 0.06095 0.06186 0.06750 0.07273 0.08629 0.09223 0.10094 0.10779 0.11551 0.12599 0.13637 0.15582 0.16284 0.17585 0.18091 0.25175 0.26960 0.28259 0.29166 0.31368 0.32942 0.33416 0.34094 0.34358 0.34478 0.34563 0.34584 0.34949 0.37508 0.43167 0.44715 0.52897 0.53076 RFO step: Lambda=-2.44763465D-07. 1 2 3 0.00080932 0.00000139 0.00000000 0.00000154 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D47 D48 D49 D50 D51 D52 D53 D54 2.84611 2.81393 2.77741 2.85031 2.75577 1.86929 2.76395 1.87679 2.93992 2.91806 2.07112 2.98352 2.09496 2.92884 2.07865 2.07142 2.08254 2.07943 1.63836 1.81473 1.91073 1.88474 1.76561 1.77228 1.91265 1.90676 2.03339 2.03488 1.90303 2.01780 1.94187 1.77353 1.92607 1.89418 1.96849 1.95848 1.84823 1.76268 1.96403 1.96559 1.83216 1.76691 1.94084 1.91594 1.92936 2.05989 1.78102 1.88833 1.90459 1.96186 1.96610 1.95196 -1.02649 0.93764 3.09991 -0.93747 1.05601 -3.02426 0.56741 -1.31912 2.66186 0.04770 -2.02420 2.13145 3.06981 -1.22932 0.94149 1.11808 -0.85875 -3.00982 2.74927 0.61071 -1.39607 0.88950 -1.24906 3.02735 -1.46221 2.68241 0.67564 -0.63224 1.38671 -2.67208 1.22298 -3.04125 -0.81686 -2.70924 -0.69029 1.53410 2.16614 -2.02343 0.07649 -2.05946 0.03415 2.13407 -0.02924 2.06437 -2.11890 1.42200 -2.93133 -0.69967 -0.67874 1.25111 -2.80042 -2.77756 -0.84771 1.38396 -0.00007 0.00007 0.00015 -0.00013 -0.00003 0.00003 -0.00001 0.00006 0.00006 0.00010 -0.00001 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 -0.00003 -0.00004 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00003 -0.00005 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00044 0.00035 0.00001 -0.00044 -0.00001 0.00011 -0.00006 0.00011 0.00019 0.00030 0.00002 0.00021 0.00008 0.00030 0.00004 -0.00003 0.00011 -0.00005 -0.00002 0.00009 0.00021 -0.00024 0.00025 0.00004 -0.00004 -0.00026 -0.00002 0.00008 -0.00023 0.00016 0.00016 -0.00004 0.00008 -0.00014 0.00029 0.00026 -0.00021 -0.00011 0.00002 -0.00022 0.00016 0.00001 -0.00021 -0.00041 0.00022 0.00022 -0.00001 0.00043 -0.00015 -0.00061 0.00033 0.00003 0.00011 -0.00008 0.00001 0.00040 0.00001 0.00016 -0.00068 -0.00060 -0.00073 0.00055 0.00106 0.00086 -0.00229 -0.00240 -0.00233 -0.00125 -0.00145 -0.00119 -0.00010 -0.00015 0.00000 -0.00017 -0.00022 -0.00007 0.00001 -0.00004 0.00011 -0.00045 -0.00022 -0.00041 -0.00024 -0.00001 -0.00020 -0.00047 -0.00024 -0.00043 0.00013 0.00051 0.00019 -0.00010 0.00027 -0.00005 -0.00009 0.00029 -0.00003 0.00031 0.00034 0.00045 -0.00009 -0.00006 0.00005 0.00006 0.00009 0.00020 -0.00015 0.00008 0.00031 -0.00016 -0.00009 -0.00005 0.00002 0.00003 0.00007 0.00014 -0.00003 -0.00005 0.00005 -0.00015 0.00001 -0.00001 0.00005 -0.00002 -0.00001 0.00009 -0.00016 0.00048 0.00011 -0.00007 -0.00008 0.00012 -0.00007 -0.00002 0.00013 -0.00008 0.00007 -0.00003 -0.00002 -0.00007 -0.00010 0.00018 0.00026 0.00003 -0.00030 -0.00009 -0.00031 0.00021 -0.00015 0.00002 -0.00015 0.00032 -0.00008 0.00001 0.00000 0.00014 -0.00018 0.00009 0.00017 0.00032 0.00022 -0.00025 -0.00025 0.00019 0.00018 0.00008 -0.00026 -0.00010 -0.00022 -0.00034 -0.00187 -0.00186 -0.00197 -0.00066 -0.00075 -0.00092 0.00005 0.00010 0.00021 0.00004 0.00009 0.00019 0.00000 0.00004 0.00015 -0.00011 -0.00008 0.00001 0.00003 0.00005 0.00015 0.00004 0.00007 0.00016 -0.00047 -0.00029 -0.00052 -0.00037 -0.00019 -0.00042 -0.00044 -0.00026 -0.00049 0.00026 0.00002 0.00011 0.00028 0.00003 0.00013 0.00065 0.00041 0.00051 -0.00059 0.00043 0.00031 -0.00061 -0.00010 0.00006 -0.00004 0.00014 0.00026 0.00044 -0.00001 0.00016 0.00012 0.00015 0.00005 -0.00004 0.00016 -0.00007 -0.00003 0.00017 0.00005 0.00024 0.00037 -0.00003 -0.00012 -0.00014 -0.00009 0.00006 -0.00011 0.00008 0.00023 -0.00007 0.00005 -0.00021 0.00019 0.00044 0.00004 -0.00008 -0.00028 -0.00031 -0.00016 0.00022 -0.00036 -0.00039 0.00007 0.00054 -0.00009 0.00044 -0.00015 -0.00047 0.00015 0.00012 0.00028 0.00024 0.00024 0.00015 -0.00024 0.00035 -0.00050 -0.00052 -0.00099 0.00045 0.00084 0.00051 -0.00416 -0.00427 -0.00430 -0.00190 -0.00220 -0.00211 -0.00004 -0.00005 0.00021 -0.00013 -0.00013 0.00012 0.00001 0.00001 0.00026 -0.00056 -0.00031 -0.00040 -0.00021 0.00005 -0.00005 -0.00043 -0.00017 -0.00027 -0.00034 0.00022 -0.00033 -0.00048 0.00008 -0.00047 -0.00053 0.00003 -0.00052 0.00057 0.00036 0.00056 0.00019 -0.00002 0.00018 0.00072 0.00051 0.00071 2.84551 2.81436 2.77773 2.84971 2.75567 1.86935 2.76391 1.87693 2.94018 2.91850 2.07111 2.98368 2.09508 2.92899 2.07871 2.07138 2.08270 2.07936 1.63834 1.81490 1.91078 1.88498 1.76597 1.77225 1.91253 1.90662 2.03330 2.03494 1.90292 2.01788 1.94209 1.77347 1.92613 1.89397 1.96868 1.95891 1.84828 1.76261 1.96375 1.96527 1.83201 1.76712 1.94048 1.91556 1.92943 2.06043 1.78093 1.88877 1.90444 1.96139 1.96625 1.95209 -1.02621 0.93788 3.10014 -0.93733 1.05577 -3.02392 0.56692 -1.31964 2.66087 0.04815 -2.02336 2.13196 3.06565 -1.23359 0.93719 1.11618 -0.86095 -3.01193 2.74923 0.61066 -1.39586 0.88938 -1.24919 3.02747 -1.46220 2.68242 0.67590 -0.63280 1.38641 -2.67248 1.22277 -3.04121 -0.81691 -2.70967 -0.69046 1.53384 2.16580 -2.02321 0.07616 -2.05994 0.03423 2.13360 -0.02977 2.06440 -2.11942 1.42257 -2.93097 -0.69911 -0.67856 1.25108 -2.80023 -2.77684 -0.84720 1.38467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000031 0.004704 0.000809 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.507754e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 5 8 8 9 6 16 7 17 6 9 10 7 11 8 12 13 14 15 1.5061 1.4891 1.4697 1.5083 1.4583 0.9892 1.4626 0.9932 1.5557 1.5442 1.096 1.5788 1.1086 1.5499 1.1 1.0961 1.102 1.1004 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 8 6 7 1 1 1 6 6 9 3 3 3 5 5 7 4 4 4 6 6 8 1 1 1 2 2 7 2 2 2 5 5 14 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 9 16 17 6 9 10 9 10 10 5 7 11 7 11 11 6 8 12 8 12 12 2 7 13 7 13 13 5 14 15 14 15 15 93.8713 103.9763 109.4769 107.9877 101.1618 101.5442 109.5867 109.249 116.5047 116.5902 109.0354 115.6113 111.2607 101.616 110.3558 108.5285 112.7859 112.2125 105.896 100.9944 112.5308 112.6198 104.9751 101.2363 111.2022 109.7755 110.5439 118.0231 102.0449 108.1936 109.1251 112.4062 112.6491 111.8393 -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 8 8 8 5 5 5 9 9 9 8 8 8 16 16 16 17 17 17 1 1 1 9 9 9 10 10 10 1 1 1 6 6 6 10 10 10 3 3 3 5 5 5 11 11 11 4 4 4 6 6 6 12 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 5 5 8 8 8 8 8 8 9 9 9 6 6 6 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 9 10 2 7 13 1 7 13 5 14 15 5 7 11 6 8 12 3 7 11 3 7 11 3 7 11 2 14 15 2 14 15 2 14 15 4 8 12 4 8 12 4 8 12 1 2 13 1 2 13 1 2 -58.8137 53.7227 177.6117 -53.7133 60.5049 -173.2776 32.5105 -75.58 152.5133 2.7329 -115.978 122.1228 175.8871 -70.435 53.9432 64.0615 -49.2028 -172.45 157.5215 34.9908 -79.9889 50.9649 -71.5658 173.4545 -83.7785 153.6909 38.7111 -36.2244 79.4529 -153.0988 70.0718 -174.2509 -46.8026 -155.228 -39.5507 87.8976 124.1109 -115.9341 4.3825 -117.9983 1.9568 122.2733 -1.6754 118.2797 -121.4038 81.4747 -167.9531 -40.0881 -38.8891 71.6831 -160.452 -159.1423 -48.5701 -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 0 124.05109999999999 AuxInfo=1/0/N:9,5,6,7,8,3,4,2,1/rA:17OOOOCCCCCHHHHHHHH/rB:;;;s1;s3s5;s4s6;s1s2s7;s2s5;s5;s6;s7;s8;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.298962 0.000000 3.557345 3.439661 0.000000 2.922375 3.621975 3.450764 0.000000 1.439922 2.320253 2.454024 3.365413 0.000000 2.286838 2.857346 1.413034 2.425116 1.531995 0.000000 2.312324 2.383272 2.458224 1.419333 2.372609 1.533175 0.000000 1.444398 1.439022 3.424357 2.405192 2.122728 2.358394 1.529131 0.000000 2.254574 1.445023 2.946033 4.183439 1.522197 2.540252 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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 1.13241 0.85927 0.95031 0.91805 1.31922 1.01786 1.08133 0.47244 0.21079 0.27758 1.13236 0.85932 0.94863 0.89412 1.14263 1.12015 1.16864 0.29655 0.28484 0.37582 1.13225 0.85954 0.94005 0.90663 1.11857 1.12746 1.22931 0.34163 0.36653 0.41149 1.13226 0.85953 0.94132 0.89532 1.13339 1.27496 1.06545 0.39028 0.47404 0.25546 1.17436 0.81394 0.75175 0.53893 0.90563 0.74290 0.94292 0.01958 0.03359 0.21984 1.17436 0.81403 0.74893 0.53707 0.92746 0.78587 0.87699 0.17792 0.04604 0.06464 1.17437 0.81400 0.75227 0.51727 0.78381 0.86640 0.93911 0.03877 0.06601 0.23651 1.17452 0.81387 0.77098 0.51953 0.83157 0.98350 0.69535 0.07024 0.21099 0.05908 1.17433 0.81415 0.74962 0.58769 0.92546 0.84777 0.85372 0.11536 0.14795 0.12034 0.51784 0.22116 0.52057 0.22539 0.51617 0.19283 0.51793 0.19638 0.51833 0.25226 0.51459 0.23862 0.49470 0.14985 0.49394 0.16036 -0.5946 -1.3798 1.2738 1.9698 -53.7426 -53.9965 -52.9010 1.1792 0.8697 0.3360 -0.1959 -0.4498 0.6457 1.1792 0.8697 0.3360 18.7602 17.4221 1.4501 -6.8642 -18.8387 7.4534 -10.0637 -6.5824 -2.0901 -7.1772 -550.8383 -415.5305 -203.0736 24.4691 -6.5113 17.4900 5.8432 7.0111 -3.5132 -143.0932 -112.4808 -98.5040 20.7589 2.4642 -7.2783 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:9,5,6,7,8,3,4,2,1/rA:17OOOOCCCCCHHHHHHHH/rB:;;;s1;s3s5;s4s6;s1s2s7;s2s5;s5;s6;s7;s8;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.347022 0.000000 3.639232 3.443028 0.000000 3.017711 3.764287 3.638768 0.000000 1.506094 2.373092 2.454959 3.480549 0.000000 2.365544 2.912352 1.458289 2.533881 1.555740 0.000000 2.349224 2.470560 2.570933 1.462620 2.429421 1.578810 0.000000 1.489069 1.469744 3.473866 2.501066 2.188259 2.414144 1.549877 0.000000 2.362970 1.508320 2.819239 4.315939 1.544171 2.527600 2.961142 2.346487 0.000000 2.139211 3.358867 2.986984 4.278092 1.095989 2.267900 3.414005 3.199330 2.258475 0.000000 2.777693 3.913130 2.127924 2.515433 2.202091 1.108605 2.198645 3.145332 3.495855 2.521618 0.000000 3.325247 2.680911 2.649074 2.056819 3.218763 2.243543 1.099975 2.218888 3.346344 4.242332 2.963922 0.000000 2.144644 2.119530 4.516837 2.760062 3.209586 3.429665 2.280358 1.096148 3.283910 4.144498 4.032173 2.791438 0.000000 2.792533 2.127791 3.818874 5.232109 2.212745 3.508452 3.952696 3.051368 1.102034 2.546522 4.369331 4.392428 3.809179 0.000000 3.321347 2.138563 2.385548 4.734839 2.214495 2.702027 3.302875 3.104396 1.100388 2.821872 3.722744 3.402908 4.077165 1.824162 0.000000 4.350759 4.177614 0.989186 3.643667 3.322339 2.016691 2.847996 4.057952 3.755005 3.842702 2.366318 2.718311 5.017703 4.784763 3.287836 0.000000 2.650338 4.000103 4.058160 0.993156 3.369469 2.734284 2.005689 2.593664 4.426346 4.002982 2.493147 2.877524 2.783149 5.213695 5.015090 4.194418 0.000000 2.1805216 1.8593752 1.3619297 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= 106 106 106 106 106 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2437 LenP2D= 9220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.88D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -495.433969590169 -495.451821051319 -0.017851461150 -495.566309377518 -0.114488326199 -495.569165283858 -0.002855906340 -495.570831111931 -0.001665828073 -495.570858879044 -0.000027767114 -495.570868494875 -0.000009615830 -495.570830060438 0.000038434437 -495.570830167750 -0.000000107312 -495.570830174902 -0.000000007152 -495.570830205434 -0.000000030532 -495.570830206798 -0.000000001364 -495.570830206865 -0.000000000068 -495.570830206872 -0.000000000007 -495.570830207 14 4.943217443945e+02 -2.198645668102e+03 6.911835248589e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17088850. IVT= 53564 IEndB= 53564 NGot= 983040000 MDV= 966903481 LenX= 966903481 LenY= 966891804 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.33940617e-01 -5.42871826e-01 5.01162019e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.003235747 0.032167620 0.031096447 0.009067391 0.017055909 -0.024590939 0.017525943 -0.024999203 -0.009098449 -0.034333484 0.008873875 -0.013209568 0.012021940 -0.032004441 0.010026884 0.001935141 -0.006656158 0.000387971 0.000569488 0.009362533 0.003911538 -0.012391433 0.018399370 -0.019314390 0.018923692 -0.025255945 -0.001990837 0.000945972 0.002685087 0.004840904 -0.004709495 0.006706521 0.008713808 -0.001837141 0.000813334 -0.002488670 0.002331460 0.002119148 0.000488510 0.005979831 -0.002522595 0.006435403 -0.001715305 -0.005171037 -0.003592991 -0.012211143 -0.007195312 -0.007849404 0.001132890 0.005621293 0.016233783 0.034333484 0.013721985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -495.587862304333 -495.587883064130 -0.000020759797 -495.587882100016 0.000000964113 -495.587883723796 -0.000001623780 -495.587883736397 -0.000000012601 -495.587883742979 -0.000000006582 -495.587883743170 -0.000000000191 -495.587883743193 -0.000000000023 -495.587883743180 0.000000000013 -495.587883743 9 4.934613276978e+02 -2.173134900189e+03 6.791448855890e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17087461. IVT= 53564 IEndB= 53564 NGot= 983040000 MDV= 966903481 LenX= 966903481 LenY= 966891804 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793318 -18.783977 -18.777601 -18.774485 -10.003482 -9.974527 -9.973609 -9.965363 -9.952020 -1.008631 -0.953319 -0.941644 -0.907501 -0.719642 -0.699776 -0.597930 -0.563622 -0.545310 -0.502979 -0.486521 -0.451575 -0.438619 -0.405173 -0.390110 -0.379005 -0.375257 -0.361815 -0.324497 -0.316154 -0.298928 -0.285689 -0.261613 -0.249598 -0.229719 -0.210244 0.005605 0.021850 0.040888 0.059179 0.080954 0.101295 0.106083 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1.812704 1.892341 1.892799 2.058242 1.459663 1.797082 1.669416 1.955848 1.328815 1.817405 1.399873 1.765559 2.064655 2.092690 1.928738 2.530152 2.291555 1.814184 1.866985 1.935566 1.697683 1.726470 1.690600 2.501119 2.428856 2.525916 2.682961 2.607785 2.722257 2.960858 2.970235 2.796352 2.793064 3.048785 2.771552 2.917474 3.043140 2.931364 2.919501 2.845269 2.820242 2.923688 2.795254 2.689428 2.834735 2.693273 3.055926 3.136784 4.869729 4.975671 5.186732 5.164411 57.413796 57.416456 57.400837 57.384857 57.371313 105.852082 105.847613 105.846583 105.843482 4.934613276978D+02 PT464.600S 2017-09-25T02:54:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O C C C C C H H H H H H H H -0.239256 -0.223070 -0.433448 -0.422023 -0.143430 -0.153317 -0.188514 -0.129643 -0.336395 0.261002 0.254044 0.291006 0.285690 0.229413 0.246789 0.355449 0.345703 0.00000 -9.97453 -9.97361 -9.96536 -9.95202 -1.00863 -0.95332 -0.94164 -0.90750 -0.71964 -0.69978 -0.59793 -0.56362 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91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79332 -18.78398 -18.77760 -18.77449 -10.00348 -9.97453 -9.97361 -9.96536 -9.95202 -1.00863 -0.95332 -0.94164 -0.90750 -0.71964 -0.69978 -0.59793 -0.56362 -0.54531 -0.50298 -0.48652 -0.45158 -0.43862 -0.40517 -0.39011 -0.37900 -0.37526 -0.36182 -0.32450 -0.31615 -0.29893 -0.28569 -0.26161 -0.24960 -0.22972 -0.21024 0.00560 0.02185 0.04089 0.05918 0.08095 0.10130 0.10608 0.12078 0.12352 0.13428 0.14376 0.15504 0.16938 0.18541 0.18579 0.21537 0.23139 0.24529 0.27878 0.29988 0.30780 0.31662 0.33673 0.34692 0.36290 0.37768 0.38548 0.39580 0.40734 0.43971 0.45180 0.46522 0.50834 0.61838 0.64175 0.65884 0.71066 0.75103 0.77358 0.79227 0.81383 0.84712 0.89844 0.90141 0.91372 0.96487 0.97459 0.99389 1.01546 1.03596 1.04507 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6PX 6PY 6PZ 4 O 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 1.13255 0.85916 0.95875 0.93127 1.31228 0.99311 1.05864 0.48393 0.24175 0.28871 1.13248 0.85923 0.95550 0.91121 1.11897 1.09052 1.17398 0.31139 0.28864 0.39910 1.13233 0.85949 0.94294 0.92098 1.10942 1.10085 1.23288 0.36080 0.36231 0.43681 1.13237 0.85944 0.94770 0.90929 1.10048 1.26306 1.07124 0.39356 0.47658 0.27923 1.17448 0.81393 0.75078 0.55936 0.89000 0.71602 0.93548 0.04009 0.05338 0.21963 1.17448 0.81406 0.74549 0.56460 0.91614 0.76895 0.85304 0.16647 0.04447 0.07971 1.17448 0.81404 0.75012 0.52900 0.76772 0.84762 0.92808 0.03744 0.05688 0.23507 1.17463 0.81390 0.76981 0.54670 0.81313 0.96877 0.68556 0.07331 0.20403 0.06047 1.17442 0.81416 0.74910 0.60786 0.92414 0.81263 0.84719 0.13485 0.12546 0.11576 0.51537 0.22912 0.51381 0.24161 0.51331 0.21708 0.51552 0.20716 0.51433 0.26089 0.50892 0.23413 0.48520 0.15792 0.48449 0.17131 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O C C C C C H H H H H H H H -0.260150 -0.241015 -0.458798 -0.432951 -0.153160 -0.127394 -0.140461 -0.110315 -0.305573 0.255511 0.244575 0.269605 0.277322 0.224775 0.256955 0.356875 0.344199 0.00000 -3.14136440e-01 -7.21875763e-01 5.05298423e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7985 -1.8348 1.2843 2.3777 -54.6696 -51.9480 -53.1825 1.2370 0.7042 0.3168 -1.4029 1.3187 0.0842 1.2370 0.7042 0.3168 19.8801 9.4817 1.5591 -11.5689 -19.9809 8.7410 -10.2122 -7.4366 -3.2074 -7.7808 -574.2161 -417.9796 -209.1389 28.5684 -6.7212 37.0918 6.7285 8.1752 -7.9032 -149.3395 -116.3584 -103.9606 19.9794 2.1862 -5.1913 0 -495.5878837 7.224E-9 6.873E-5 -1.0430038,0.9804183,0.0625854,0.9196598,0.5235363,0.2355169 C01 [X(C5H8O4)] -0.3141364 -0.7218758 0.5052984 @ 0.000084299 -0.000089012 0.000098276 0.000132238 -0.000188585 -0.000028595 0.000031624 0.000059816 -0.000018587 0.000019234 -0.000011969 -0.000081019 -0.000031760 0.000118130 0.000075037 0.000000175 -0.000113309 -0.000066193 -0.000035221 0.000066173 0.000058613 -0.000209984 0.000063698 -0.000016011 0.000039221 0.000084034 -0.000169414 -0.000013310 0.000023170 0.000007712 -0.000034374 0.000019043 0.000013580 0.000017682 -0.000013852 -0.000020840 0.000054723 -0.000001284 0.000034793 0.000019541 -0.000004699 0.000033241 -0.000023536 0.000022750 -0.000007590 -0.000032358 -0.000028232 0.000016426 -0.000018195 -0.000005869 0.000070570 124.05109999999999 AuxInfo=1/0/N:9,5,6,7,8,3,4,2,1/rA:17OOOOCCCCCHHHHHHHH/rB:;;;s1;s3s5;s4s6;s1s2s7;s2s5;s5;s6;s7;s8;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000171001 EM64L-G09RevD.01 25-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 124.05109999999999 0 1 AuxInfo=1/0/N:9,5,6,7,8,3,4,2,1/rA:17OOOOCCCCCHHHHHHHH/rB:;;;s1;s3s5;s4s6;s1s2s7;s2s5;s5;s6;s7;s8;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24428.inp" -scrdir="/scratch/" chk=000171001-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 000171001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000441 0.000117 0.004963 0.001896 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.861271e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 504.9408071506 106 248 106 35 35 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:9,5,6,7,8,3,4,2,1/rA:17OOOOCCCCCHHHHHHHH/rB:;;;s1;s3s5;s4s6;s1s2s7;s2s5;s5;s6;s7;s8;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.347023 0.000000 3.639232 3.443028 0.000000 3.017712 3.764287 3.638768 0.000000 1.506095 2.373092 2.454958 3.480549 0.000000 2.365544 2.912352 1.458289 2.533881 1.555739 0.000000 2.349225 2.470561 2.570934 1.462620 2.429421 1.578810 0.000000 1.489069 1.469744 3.473866 2.501067 2.188259 2.414144 1.549877 0.000000 2.362970 1.508320 2.819238 4.315938 1.544171 2.527600 2.961142 2.346486 0.000000 2.139211 3.358867 2.986983 4.278091 1.095989 2.267899 3.414005 3.199329 2.258475 0.000000 2.777694 3.913130 2.127923 2.515433 2.202091 1.108605 2.198645 3.145332 3.495855 2.521618 0.000000 3.325248 2.680911 2.649075 2.056819 3.218763 2.243543 1.099975 2.218888 3.346344 4.242332 2.963922 0.000000 2.144644 2.119531 4.516837 2.760061 3.209586 3.429664 2.280358 1.096149 3.283910 4.144497 4.032173 2.791438 0.000000 2.792533 2.127791 3.818874 5.232109 2.212746 3.508452 3.952697 3.051368 1.102035 2.546522 4.369332 4.392428 3.809180 0.000000 3.321348 2.138563 2.385547 4.734838 2.214494 2.702027 3.302875 3.104396 1.100389 2.821871 3.722744 3.402908 4.077165 1.824163 0.000000 4.350760 4.177615 0.989187 3.643667 3.322339 2.016692 2.847997 4.057952 3.755005 3.842702 2.366318 2.718312 5.017704 4.784764 3.287835 0.000000 2.650338 4.000103 4.058160 0.993156 3.369469 2.734283 2.005689 2.593664 4.426346 4.002981 2.493146 2.877524 2.783149 5.213695 5.015089 4.194418 0.000000 C5H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:9,5,6,7,8,3,4,2,1/rA:17OOOOCCCCCHHHHHHHH/rB:;;;s1;s3s5;s4s6;s1s2s7;s2s5;s5;s6;s7;s8;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;; 2.1805216 1.8593753 1.3619297 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= 2485 NPrTT= 12774 LenC2= 2437 LenP2D= 9220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.88D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -495.459686278915 -495.467094644326 -0.007408365410 -495.582434311394 -0.115339667069 -495.585987075608 -0.003552764214 -495.587825199801 -0.001838124194 -495.587858041403 -0.000032841602 -495.587865617519 -0.000007576116 -495.587879353136 -0.000013735617 -495.587879460733 -0.000000107597 -495.587879474210 -0.000000013477 -495.587879512012 -0.000000037802 -495.587879515364 -0.000000003352 -495.587879515411 -0.000000000048 -495.587879515426 -0.000000000015 -495.587879515431 -0.000000000004 -495.587879515 15 4.934613485614e+02 -2.173134836851e+03 6.791448016237e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17087637. IVT= 53740 IEndB= 53740 NGot= 939524096 MDV= 923387401 LenX= 923387401 LenY= 923375724 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17083549. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.60D-15 1.85D-09 XBig12= 5.75D+01 1.55D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.60D-15 1.85D-09 XBig12= 1.48D+01 5.12D-01. 51 vectors produced by pass 2 Test12= 4.60D-15 1.85D-09 XBig12= 4.69D-02 2.87D-02. 51 vectors produced by pass 3 Test12= 4.60D-15 1.85D-09 XBig12= 2.29D-05 4.71D-04. 32 vectors produced by pass 4 Test12= 4.60D-15 1.85D-09 XBig12= 2.33D-09 5.46D-06. 3 vectors produced by pass 5 Test12= 4.60D-15 1.85D-09 XBig12= 1.93D-13 6.04D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 239 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.402 -2.842 61.002 -0.332 -0.763 54.444 103.175 -8.713 98.441 1.388 -3.586 96.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT386.500S 2017-09-25T02:56:01.000+02:00 -18.79333 -18.78398 -18.77761 -18.77447 -10.00349 -9.97453 -9.97361 -9.96536 -9.95202 -1.00863 -0.95332 -0.94164 -0.90751 -0.71964 -0.69978 -0.59793 -0.56362 -0.54531 -0.50298 -0.48652 -0.45158 -0.43862 -0.40517 -0.39011 -0.37901 -0.37526 -0.36181 -0.32450 -0.31616 -0.29893 -0.28569 -0.26161 -0.24960 -0.22973 -0.21025 0.00560 0.02184 0.04088 0.05917 0.08095 0.10129 0.10608 0.12078 0.12352 0.13427 0.14376 0.15503 0.16938 0.18540 0.18578 0.21537 0.23139 0.24528 0.27877 0.29986 0.30778 0.31659 0.33670 0.34691 0.36288 0.37767 0.38548 0.39577 0.40733 0.43973 0.45179 0.46524 0.50834 0.61838 0.64176 0.65885 0.71066 0.75104 0.77357 0.79227 0.81382 0.84712 0.89843 0.90141 0.91372 0.96486 0.97460 0.99390 1.01545 1.03596 1.04506 1.08059 1.09891 1.13705 1.15453 1.17012 1.29989 1.39130 1.57475 1.71206 1.76746 1.78935 22.38512 22.49335 22.54030 22.58783 22.61444 41.46159 41.50159 41.52847 41.53393 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O C C C C C H H H H H H H H -0.260151 -0.240983 -0.458795 -0.432925 -0.153109 -0.127325 -0.140615 -0.110273 -0.305668 0.255498 0.244583 0.269663 0.277329 0.224770 0.256946 0.356875 0.344181 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O O C C C C C -0.260151 -0.240983 -0.101920 -0.088744 0.102389 0.117258 0.129048 0.167057 0.176048 0.00000 1.65882351e-01 7.37575509e-01 5.50960338e-01 6.64019491e+01 -2.84217672e+00 6.10017409e+01 -3.32353746e-01 -7.62611552e-01 5.44438679e+01 -18.0995 -16.1647 -0.0008 -0.0004 0.0004 3.9941 91.6919 208.7617 264.0085 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 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 91.6572 208.7574 264.0075 298.8720 308.0483 346.9708 432.1266 439.1670 505.7461 538.1786 639.3628 745.5958 759.5701 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