Gaussian 09 GINC-KIMIK2065 CBGUSER 000291153 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:13,10,11,8,9,6,4,5,7,12,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21OOO1C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s4;s4;s1s6;s4;s5;s8;s9s10;s2s3s7;s2;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13331.inp" -scrdir="/scratch/" chk=000291153.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 4 4 5 6 6 7 8 8 9 9 10 10 11 13 13 13 5 7 12 13 12 5 6 8 9 7 14 12 10 15 11 16 11 17 18 19 20 21 1.3951 1.4199 1.3843 1.4535 1.2055 1.4244 1.4441 1.4045 1.3994 1.3697 1.077 1.4699 1.3887 1.0882 1.3889 1.0864 1.4174 1.0895 1.0911 1.0948 1.0953 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 5 5 6 1 1 4 4 4 7 1 1 6 4 4 10 5 5 11 8 8 11 9 9 10 2 2 3 2 2 2 19 19 20 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 13 6 8 8 4 9 9 7 14 14 6 12 12 10 15 15 11 16 16 11 17 17 10 18 18 3 7 7 19 20 21 20 21 21 104.4211 115.9343 105.8833 118.7088 135.4079 110.828 125.3441 123.8279 106.5454 126.197 127.2575 112.3221 113.9071 133.7708 118.1854 120.292 121.5226 115.7812 121.3635 122.8553 121.709 119.7824 118.5086 121.7877 119.5372 118.6751 121.9401 107.8614 130.1986 109.6303 102.3306 109.6292 112.0697 110.7741 112.0696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 13 13 12 12 12 6 6 8 8 5 5 8 8 5 5 6 6 1 1 4 4 4 4 14 14 1 1 6 6 4 4 15 15 5 5 16 16 8 8 17 17 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 5 7 7 12 12 13 13 13 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 4 9 6 12 3 7 19 20 21 1 9 1 9 7 14 7 14 10 15 10 15 11 16 11 16 1 12 1 12 2 3 2 3 11 17 11 17 10 18 10 18 9 18 9 18 -0.0002 180.0 -0.0003 179.9988 0.001 179.9987 -60.8945 -179.9927 60.9097 0.0007 -179.9995 -179.9995 0.0003 -0.0008 179.9992 179.9994 -0.0005 0.0002 179.9999 179.9999 -0.0003 179.9993 0.0002 -0.0005 -179.9996 0.0007 -179.9982 -179.9993 0.0017 179.9791 -0.0234 -0.022 179.9755 -0.0004 179.9995 179.9998 -0.0003 0.0002 -179.9995 179.9993 -0.0004 0.0002 180.0 -179.9997 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4096 LenP2D= 14338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.77D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00983 0.01164 0.01397 0.01690 0.01732 0.01792 0.01899 0.01899 0.01935 0.01991 0.02053 0.02064 0.02123 0.02141 0.02162 0.02174 0.10095 0.10629 0.12985 0.16000 0.16000 0.16000 0.16000 0.16008 0.16016 0.16400 0.21144 0.22012 0.22634 0.23946 0.24603 0.25000 0.25121 0.27060 0.29184 0.33637 0.34224 0.34263 0.34486 0.34686 0.34880 0.35062 0.35255 0.36399 0.36627 0.37206 0.40300 0.41553 0.41988 0.42388 0.44632 0.45669 0.46701 0.47831 0.48937 0.49548 0.88368 RFO step: Lambda=-3.09369130D-06. 1 2 3 0.00209452 0.00000292 0.00000000 0.00000193 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.65673 2.68739 2.65812 2.79733 2.36653 2.70160 2.73462 2.68409 2.65067 2.62225 2.05494 2.77773 2.66138 2.06879 2.66809 2.06584 2.69789 2.06965 2.06967 2.08523 2.07682 2.08523 1.84011 2.00250 1.85164 2.07494 2.35661 1.92427 2.19594 2.16297 1.86791 2.23433 2.18095 1.94085 2.02989 2.31244 2.06229 2.11115 2.10975 2.02625 2.12268 2.13425 2.11898 2.08834 2.07587 2.12095 2.08079 2.08145 2.15862 1.91154 2.21303 1.92651 1.82921 1.92651 1.93884 1.90336 1.93883 0.00000 3.14159 0.00000 3.14156 -0.00016 -3.14147 -1.05263 -3.14149 1.05284 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14156 -3.14159 0.00003 3.14135 0.00005 -0.00028 -3.14158 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00011 -0.00050 -0.00062 0.00039 -0.00007 0.00013 -0.00005 0.00005 0.00001 0.00004 -0.00005 -0.00027 -0.00009 -0.00004 0.00004 -0.00008 -0.00006 -0.00001 -0.00002 -0.00017 -0.00007 -0.00017 -0.00006 0.00049 -0.00012 -0.00007 0.00019 0.00003 -0.00001 -0.00002 -0.00005 0.00013 -0.00008 0.00020 0.00019 -0.00038 0.00008 -0.00005 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00003 0.00019 -0.00016 -0.00003 -0.00006 -0.00018 -0.00006 0.00012 0.00006 0.00012 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00021 -0.00017 0.00036 0.00044 -0.00007 -0.00017 -0.00014 -0.00015 0.00011 -0.00007 -0.00042 -0.00003 -0.00008 -0.00003 -0.00006 -0.00021 -0.00003 -0.00003 -0.00010 -0.00002 -0.00010 0.00013 -0.00021 0.00007 -0.00009 0.00002 -0.00014 0.00004 0.00010 0.00004 0.00054 -0.00058 -0.00011 0.00054 -0.00043 0.00002 0.00006 -0.00008 -0.00003 0.00019 -0.00016 0.00005 -0.00009 0.00005 -0.00004 -0.00011 0.00015 -0.00060 0.00076 -0.00016 -0.00016 -0.00011 -0.00016 0.00021 0.00000 0.00021 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00010 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 -0.00127 -0.00132 0.00100 0.00003 0.00048 -0.00015 0.00018 0.00005 0.00011 -0.00007 -0.00080 -0.00016 -0.00006 0.00016 -0.00018 -0.00008 -0.00002 -0.00005 -0.00044 -0.00020 -0.00044 -0.00050 0.00180 -0.00037 -0.00025 0.00062 0.00031 -0.00024 -0.00007 -0.00028 0.00078 -0.00050 0.00085 0.00073 -0.00158 0.00032 -0.00019 -0.00013 0.00002 -0.00001 -0.00001 -0.00016 -0.00002 0.00019 0.00014 -0.00003 -0.00011 0.00103 -0.00081 -0.00022 -0.00039 -0.00126 -0.00040 0.00078 0.00042 0.00078 -0.00003 -0.00003 0.00005 0.00003 0.00066 -0.00066 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 -0.00002 0.00000 0.00077 -0.00060 0.00075 -0.00061 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00036 -0.00148 -0.00149 0.00137 0.00048 0.00041 -0.00032 0.00004 -0.00010 0.00022 -0.00015 -0.00122 -0.00019 -0.00014 0.00013 -0.00024 -0.00029 -0.00005 -0.00008 -0.00054 -0.00023 -0.00054 -0.00037 0.00160 -0.00030 -0.00034 0.00064 0.00017 -0.00019 0.00003 -0.00023 0.00132 -0.00109 0.00074 0.00127 -0.00201 0.00034 -0.00013 -0.00021 -0.00001 0.00018 -0.00017 -0.00012 -0.00012 0.00023 0.00010 -0.00014 0.00004 0.00043 -0.00005 -0.00038 -0.00054 -0.00137 -0.00056 0.00098 0.00042 0.00099 -0.00003 -0.00002 0.00004 0.00004 0.00064 -0.00064 0.00008 -0.00001 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00002 0.00000 0.00076 -0.00058 0.00074 -0.00059 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.65709 2.68591 2.65663 2.79870 2.36700 2.70201 2.73430 2.68413 2.65057 2.62247 2.05479 2.77651 2.66120 2.06865 2.66822 2.06560 2.69760 2.06960 2.06959 2.08469 2.07660 2.08469 1.83974 2.00410 1.85134 2.07460 2.35725 1.92444 2.19575 2.16299 1.86767 2.23565 2.17986 1.94159 2.03116 2.31043 2.06262 2.11102 2.10954 2.02624 2.12286 2.13408 2.11886 2.08822 2.07611 2.12105 2.08065 2.08148 2.15905 1.91149 2.21265 1.92597 1.82784 1.92595 1.93982 1.90379 1.93982 -0.00002 3.14157 0.00004 -3.14159 0.00048 3.14107 -1.05255 -3.14150 1.05274 0.00000 -3.14159 3.14159 0.00000 0.00003 3.14159 -3.14157 -0.00001 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 -0.00001 3.14159 -0.00004 3.14159 3.14158 0.00003 -3.14108 -0.00053 0.00047 3.14102 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000623 0.000128 0.009192 0.002096 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.026753e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 4 4 5 6 6 7 8 8 9 9 10 10 11 13 13 13 5 7 12 13 12 5 6 8 9 7 14 12 10 15 11 16 11 17 18 19 20 21 1.4059 1.4221 1.4066 1.4803 1.2523 1.4296 1.4471 1.4204 1.4027 1.3876 1.0874 1.4699 1.4083 1.0948 1.4119 1.0932 1.4277 1.0952 1.0952 1.1035 1.099 1.1035 -DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0004|-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 = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002 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 5 12 5 5 6 1 1 4 4 4 7 1 1 6 4 4 10 5 5 11 8 8 11 9 9 10 2 2 3 2 2 2 19 19 20 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 13 6 8 8 4 9 9 7 14 14 6 12 12 10 15 15 11 16 16 11 17 17 10 18 18 3 7 7 19 20 21 20 21 21 105.4305 114.7348 106.0909 118.8853 135.0238 110.2528 125.8184 123.9288 107.0232 128.0176 124.9593 111.2026 116.3041 132.4933 118.1603 120.96 120.8797 116.0957 121.6206 122.2837 121.4084 119.6528 118.9388 121.5215 119.2204 119.258 123.6797 109.5233 126.797 110.381 104.806 110.3808 111.0873 109.0548 111.0869 -DE/DX = -0.0001|-DE/DX = 0.0005|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 7 7 5 5 13 13 12 12 12 6 6 8 8 5 5 8 8 5 5 6 6 1 1 4 4 4 4 14 14 1 1 6 6 4 4 15 15 5 5 16 16 8 8 17 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 5 7 7 12 12 13 13 13 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 4 9 6 12 3 7 19 20 21 1 9 1 9 7 14 7 14 10 15 10 15 11 16 11 16 1 12 1 12 2 3 2 3 11 17 11 17 10 18 10 18 9 18 9 0.0001 179.9998 -0.0002 -180.0016 -0.0094 180.0068 -60.311 -179.9941 60.3234 0.0001 -179.9997 179.9999 0.0001 -0.0002 179.9998 -180.0 0.0 -0.0001 180.0 -180.0003 -0.0003 180.0001 0.0002 -0.0001 179.9999 0.0003 180.0019 180.0003 0.002 -180.0141 0.0028 -0.0158 180.001 0.0 180.0 180.0 0.0 0.0001 -179.9999 180.0 0.0 0.0 180.0 -180.0 -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 0 168.10519999999997 AuxInfo=1/0/N:13,10,11,8,9,6,4,5,7,12,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21OOO1C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s4;s4;s1s6;s4;s5;s8;s9s10;s2s3s7;s2;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.597490 0.000000 2.848475 2.266100 0.000000 2.321272 4.242961 4.650458 0.000000 1.395115 4.525791 4.202000 1.424371 0.000000 2.317191 2.860900 3.722698 1.444054 2.289098 0.000000 1.419885 2.307604 2.429233 2.255613 2.224655 1.369671 0.000000 3.628356 5.496183 6.054469 1.404534 2.433832 2.635658 3.649487 0.000000 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|21 H 1S|2S 1.13240 0.85921 0.95973 0.90195 1.00381 1.17292 1.24057 0.18338 0.32780 0.44835 1.13234 0.85934 0.94846 0.87722 1.01198 1.16199 1.26705 0.19134 0.34478 0.47805 1.13246 0.85920 0.97568 0.83721 1.25517 1.13261 1.02027 0.36583 0.24753 0.36361 1.17429 0.81396 0.75596 0.38421 0.92735 0.90492 0.80951 -0.13432 -0.16421 0.23470 1.17438 0.81383 0.77394 0.32264 0.80502 0.92014 0.83468 -0.01332 0.00148 0.19940 1.17430 0.81403 0.74966 0.55091 0.90483 0.95793 0.78334 0.07043 0.19453 0.22969 1.17440 0.81391 0.77335 0.35982 0.86315 0.81328 0.87496 -0.07152 -0.03878 0.22506 1.17434 0.81405 0.75115 0.54902 0.91567 0.95096 0.76617 0.06182 0.18778 0.23631 1.17431 0.81412 0.75081 0.53206 0.91022 0.95627 0.78223 0.02389 0.16575 0.23588 1.17438 0.81414 0.75494 0.51384 0.93971 0.91578 0.76734 0.11721 -0.00780 0.24502 1.17439 0.81414 0.75675 0.51899 0.93860 0.91974 0.75654 0.09580 -0.01167 0.24326 1.17447 0.81385 0.79948 0.21271 0.90842 0.83242 0.76693 0.08878 0.09910 0.16083 1.17434 0.81431 0.75450 0.65951 0.67611 0.98723 0.98384 0.05104 0.19535 0.20046 0.51187 0.19277 0.51769 0.22986 0.51372 0.22104 0.51797 0.24962 0.51699 0.24713 0.51340 0.24526 0.51497 0.25332 0.51340 0.24526 1.0603 2.8663 0.0005 3.0561 -57.2226 -73.2256 -76.8773 -8.2762 -0.0032 -0.0013 11.8859 -4.1171 -7.7688 -8.2762 -0.0032 -0.0013 -14.6409 10.7561 -0.0554 28.7270 22.8869 -0.0031 -10.7368 -4.5100 -0.0164 0.0018 -2636.2337 -504.3292 -84.7501 -101.5040 0.0185 -22.4524 -0.0189 0.0961 -0.0230 -609.4426 -565.5395 -113.7715 -0.0100 0.0280 8.2069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,10,11,8,9,6,4,5,7,12,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21OOO1C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s4;s4;s1s6;s4;s5;s8;s9s10;s2s3s7;s2;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.656353 0.000000 2.863164 2.345326 0.000000 2.326335 4.284807 4.679328 0.000000 1.405882 4.589443 4.230855 1.429628 0.000000 2.318475 2.893207 3.751487 1.447101 2.298855 0.000000 1.422108 2.349714 2.436005 2.279337 2.250068 1.387636 0.000000 3.652328 5.540991 6.098989 1.420359 2.454186 2.649434 3.687985 0.000000 2.500416 5.965690 5.340185 2.499978 1.402672 3.654483 3.616347 2.899760 0.000000 4.170400 6.711183 6.906602 2.426714 2.775623 3.846009 4.624328 1.408343 2.477770 0.000000 3.728358 6.888284 6.590132 2.822872 2.388134 4.231918 4.596295 2.473312 1.411890 1.427661 0.000000 2.456760 1.406616 1.252311 3.735295 3.624214 2.615689 1.469912 5.127790 4.914340 6.094100 6.007005 0.000000 4.882338 1.480283 2.737216 5.756278 5.960751 4.373397 3.713305 7.021221 7.302403 8.182878 8.303443 2.431515 0.000000 3.360242 2.747970 4.250334 2.283636 3.360051 1.087428 2.199381 3.125083 4.678164 4.477029 5.099918 3.009828 4.162371 0.000000 4.520550 5.773674 6.704402 2.194483 3.456805 3.008398 4.270292 1.094754 3.994484 2.182779 3.467580 5.618497 7.230678 3.101940 0.000000 2.806373 6.453124 5.427830 3.489419 2.184138 4.476067 4.141503 3.992890 1.093195 3.479129 2.199381 5.251075 7.682020 5.543749 5.087633 0.000000 5.265402 7.678831 7.986629 3.424149 3.870490 4.788269 5.671489 2.170056 3.455649 1.095214 2.179652 7.140122 9.157710 5.287025 2.512091 4.369547 0.000000 4.649025 7.945936 7.503123 3.917836 3.388267 5.325018 5.629842 3.453681 2.168569 2.183147 1.095222 7.008077 9.343105 6.192850 4.357454 2.530631 2.492893 0.000000 5.091935 2.132270 2.719210 6.180865 6.249688 4.864618 4.068104 7.481051 7.537595 8.580255 8.604892 2.722300 1.103456 4.761197 7.756124 7.829196 9.578156 9.614446 0.000000 5.696867 2.056824 3.804686 6.221833 6.639175 4.782859 4.405892 7.371339 8.020741 8.627603 8.908542 3.316174 1.099007 4.322900 7.421325 8.500566 9.538723 9.977307 1.816059 0.000000 5.091845 2.132267 2.719262 6.180798 6.249584 4.864606 4.068082 7.480975 7.537458 8.580146 8.604756 2.722388 1.103456 4.761236 7.756074 7.829042 9.578045 9.614293 1.797293 1.816055 0.000000 2.6259188 0.4093427 0.3549475 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4088 LenP2D= 14258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.38D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -610.532416081288 -610.469981769639 0.062434311649 -610.695127835572 -0.225146065933 -610.713727437473 -0.018599601901 -610.748016116491 -0.034288679018 -610.752030738017 -0.004014621525 -610.752809064957 -0.000778326940 -610.752841500792 -0.000032435835 -610.752848417673 -0.000006916882 -610.752828518563 0.000019899110 -610.752828526589 -0.000000008026 -610.752828656077 -0.000000129489 -610.752828707455 -0.000000051378 -610.752828724899 -0.000000017444 -610.752828725694 -0.000000000795 -610.752828725722 -0.000000000028 -610.752828725721 0.000000000001 -610.752828726 17 6.085117163859e+02 -2.886067233588e+03 9.371923453750e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.17140433e-01 1.12768921e+00 1.96626994e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.000946689 0.003077745 -0.000002254 0.008989136 0.019614680 0.000006747 -0.022987692 -0.068492082 -0.000020197 -0.007406859 -0.006629554 0.000001272 0.005418014 -0.003778896 -0.000000794 0.010411198 0.006228959 0.000000162 -0.012845255 -0.019563523 0.000001460 -0.004580356 0.011496721 -0.000000435 -0.012624303 -0.006272535 0.000000190 0.012889305 0.000065501 -0.000000325 0.015782238 0.001352062 -0.000000670 0.025546927 0.055753854 0.000013328 -0.001557755 0.006475197 0.000000330 -0.005742833 0.005201278 0.000000020 0.001280427 0.004613744 -0.000000174 0.000185156 -0.004556318 0.000000388 0.003357542 0.002118161 0.000000051 0.002392465 -0.001661642 -0.000000073 -0.005269511 -0.002811910 -0.003019442 -0.007021356 0.000582052 0.000000999 -0.005269798 -0.002813495 0.003019419 0.068492082 0.013436815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -610.759934786540 -610.759971283327 -0.000036496787 -610.759946722780 0.000024560547 -610.759985241008 -0.000038518228 -610.759986484672 -0.000001243664 -610.759986571459 -0.000000086786 -610.759986601338 -0.000000029879 -610.759986603068 -0.000000001731 -610.759986603145 -0.000000000076 -610.759986603146 -0.000000000002 -610.759986603155 -0.000000000008 -610.759986603 11 6.079109992191e+02 -2.870349354016e+03 9.297248334924e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.837388 -18.811234 -18.764961 -10.038914 -9.983006 -9.975613 -9.953767 -9.933088 -9.931071 -9.925344 -9.925050 -9.924162 -9.919763 -1.030133 -1.008430 -0.934562 -0.794382 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1.142616 1.182634 1.260052 1.277947 1.315194 1.445162 1.659351 1.709076 1.760808 22.246653 22.404936 22.499979 22.504847 22.552803 22.574982 22.608422 22.656383 22.711792 22.763425 41.493678 41.525087 41.542273 29.115647 29.116289 29.117073 15.956144 15.954747 15.953522 15.958552 15.953146 15.953609 15.955248 15.954848 15.956634 15.956320 2.452142 2.514141 2.821620 1.595994 1.740771 1.722414 1.697867 1.716476 1.632214 1.672958 1.516528 1.809806 1.451236 1.450416 1.586280 1.320430 1.400186 1.343491 2.077807 1.494136 1.333794 1.683708 1.381710 1.921582 1.484494 1.377152 2.171039 1.775880 1.281218 2.287325 2.476388 1.404500 1.458017 1.883434 1.590177 1.667478 2.276922 2.095004 1.810769 1.446907 1.474420 1.780738 1.166458 1.237359 1.397942 1.461388 2.247832 2.275245 1.101222 1.410841 1.440588 1.354899 1.289836 1.180866 1.960279 1.797900 1.257474 1.373686 1.594359 1.478281 1.299202 1.786592 1.360276 1.643939 1.332787 2.156697 1.794346 1.430847 1.967108 2.036006 1.986953 1.463438 1.852800 2.058992 2.219938 1.511102 2.349440 1.964241 1.885461 1.489127 3.308638 1.490512 2.157608 2.564166 1.766442 2.599643 2.373061 2.414972 2.412898 2.688625 2.988835 2.548147 2.315981 2.747045 2.534908 2.500589 2.671658 2.796062 2.761910 2.962467 2.837431 2.827337 2.804300 2.892939 2.954809 2.921298 2.502834 2.642886 2.782547 2.824737 2.650951 2.954154 2.544382 3.083348 2.808290 2.831781 2.889757 5.068307 5.363908 5.456855 57.410061 57.411625 57.394625 57.407143 57.405582 57.398327 57.391408 57.397078 57.390718 57.380772 105.848126 105.842770 105.841158 6.079109992191D+02 PT414.300S 2018-04-11T15:12:09.000+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 21 O O O C C C C C C C C C C H H H H H H H H -0.230118 -0.272553 -0.189565 0.293635 0.167809 -0.429659 0.212366 -0.407274 -0.345549 -0.234546 -0.206568 0.142999 -0.496675 0.295355 0.252455 0.265237 0.232408 0.235872 0.241333 0.231708 0.241331 0.00000 -9.97561 -9.95377 -9.93309 -9.93107 -9.92534 -9.92505 -9.92416 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5PZ 6PX 6PY 6PZ 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 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|21 H 1S|2S 1.13241 0.85922 0.95953 0.90286 0.99592 1.17478 1.24150 0.18577 0.33178 0.44877 1.13241 0.85929 0.95204 0.89295 1.00163 1.14177 1.26794 0.20577 0.34639 0.47874 1.13256 0.85912 0.97943 0.85869 1.26075 1.09155 1.01531 0.39100 0.25655 0.37644 1.17431 0.81398 0.75542 0.39889 0.92249 0.90163 0.80624 -0.13369 -0.16526 0.23500 1.17441 0.81385 0.77371 0.33082 0.80003 0.91630 0.83306 -0.02052 -0.00367 0.20074 1.17433 0.81404 0.74934 0.56659 0.90114 0.95049 0.77730 0.06700 0.19145 0.23423 1.17441 0.81395 0.77201 0.36254 0.86455 0.80705 0.87061 -0.08619 -0.02966 0.22634 1.17438 0.81407 0.75083 0.56472 0.90557 0.94477 0.76061 0.05937 0.18442 0.24018 1.17434 0.81414 0.75007 0.54619 0.90180 0.95142 0.77918 0.02147 0.16156 0.23951 1.17441 0.81417 0.75493 0.52535 0.93284 0.90966 0.76226 0.11336 -0.00431 0.24885 1.17443 0.81417 0.75682 0.53117 0.93085 0.91336 0.75154 0.09691 -0.00843 0.24701 1.17456 0.81388 0.79711 0.25989 0.89393 0.81727 0.75530 0.07956 0.08353 0.17300 1.17437 0.81433 0.75201 0.66942 0.66674 0.98239 0.97974 0.05504 0.19836 0.20440 0.50752 0.20279 0.51446 0.23632 0.51051 0.22822 0.51511 0.25503 0.51475 0.25158 0.50954 0.24652 0.51291 0.25377 0.50954 0.24652 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C C C H H H H H H H H -0.232538 -0.278933 -0.221397 0.290984 0.181274 -0.425913 0.224389 -0.398924 -0.339675 -0.231516 -0.207815 0.151964 -0.496795 0.289689 0.249219 0.261263 0.229860 0.233671 0.243935 0.233324 0.243935 0.00000 4.46291929e-01 1.17081504e+00 9.94704093e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1344 2.9759 0.0003 3.1848 -55.6669 -73.5564 -77.3701 -8.7529 -0.0022 0.0006 13.1975 -4.6919 -8.5056 -8.7529 -0.0022 0.0006 -21.4828 10.4986 -0.0544 29.8270 25.1017 -0.0047 -11.0175 -4.5246 -0.0175 -0.0020 -2630.7025 -514.4009 -85.7878 -109.7697 0.0308 -18.3105 -0.0115 0.0992 -0.0210 -619.9270 -581.1182 -116.0413 0.0093 0.0349 9.6960 0 -610.7599866 4.248E-9 2.285E-4 9.8120465,-3.4883248,-6.3237217,-6.507599,-0.00166,0.0004797 C01 [X(C10H8O3)] 0.4462919 1.170815 0.0000995 @ -0.000409654 0.000302179 -0.000002244 0.000678049 -0.000652489 -0.000010790 0.000117175 0.000023138 -0.000012734 -0.000114364 0.000283247 0.000000854 0.000046165 -0.000043499 0.000000228 -0.000056699 0.000166848 -0.000000462 0.000249102 -0.000727307 -0.000009279 0.000171756 -0.000147693 0.000000112 -0.000019657 -0.000119152 0.000000293 0.000003278 0.000027771 -0.000000079 0.000004495 0.000075678 0.000000012 -0.000152115 0.000748080 0.000034774 -0.000800464 -0.000011262 -0.000000462 -0.000071388 -0.000086655 -0.000000203 -0.000008507 -0.000034708 0.000000045 0.000002800 0.000076512 0.000000006 -0.000019836 0.000005630 -0.000000021 -0.000014508 0.000019507 -0.000000070 0.000117739 0.000054846 0.000128858 0.000157901 -0.000015009 -0.000000245 0.000118733 0.000054338 -0.000128594 168.10519999999997 AuxInfo=1/0/N:13,10,11,8,9,6,4,5,7,12,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21OOO1C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s4;s4;s1s6;s4;s5;s8;s9s10;s2s3s7;s2;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000291153 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H8O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:13,10,11,8,9,6,4,5,7,12,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21OOO1C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s4;s4;s1s6;s4;s5;s8;s9s10;s2s3s7;s2;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13696.inp" -scrdir="/scratch/" chk=000291153-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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| 0.000794 0.000228 0.010828 0.003154 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.130758e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 721.9535426836 146 344 146 46 46 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 21 21 21 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 0 168.10519999999997 AuxInfo=1/0/N:13,10,11,8,9,6,4,5,7,12,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21OOO1C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s4;s4;s1s6;s4;s5;s8;s9s10;s2s3s7;s2;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.656353 0.000000 2.863164 2.345326 0.000000 2.326335 4.284806 4.679327 0.000000 1.405881 4.589443 4.230855 1.429628 0.000000 2.318476 2.893207 3.751487 1.447100 2.298855 0.000000 1.422108 2.349713 2.436005 2.279337 2.250068 1.387636 0.000000 3.652328 5.540990 6.098989 1.420359 2.454187 2.649434 3.687985 0.000000 2.500416 5.965690 5.340185 2.499978 1.402672 3.654483 3.616347 2.899760 0.000000 4.170400 6.711182 6.906601 2.426714 2.775622 3.846008 4.624327 1.408344 2.477769 0.000000 3.728358 6.888284 6.590132 2.822873 2.388134 4.231919 4.596296 2.473313 1.411890 1.427661 0.000000 2.456760 1.406616 1.252310 3.735295 3.624214 2.615691 1.469913 5.127791 4.914340 6.094100 6.007006 0.000000 4.882339 1.480284 2.737217 5.756278 5.960752 4.373398 3.713306 7.021221 7.302404 8.182878 8.303444 2.431516 0.000000 3.360242 2.747970 4.250334 2.283635 3.360052 1.087428 2.199380 3.125083 4.678164 4.477029 5.099918 3.009829 4.162371 0.000000 4.520550 5.773674 6.704401 2.194483 3.456805 3.008397 4.270292 1.094754 3.994484 2.182779 3.467580 5.618497 7.230678 3.101940 0.000000 2.806373 6.453124 5.427830 3.489419 2.184137 4.476067 4.141503 3.992890 1.093195 3.479128 2.199381 5.251075 7.682020 5.543750 5.087633 0.000000 5.265401 7.678830 7.986629 3.424149 3.870490 4.788269 5.671489 2.170056 3.455648 1.095214 2.179652 7.140123 9.157711 5.287025 2.512090 4.369547 0.000000 4.649025 7.945935 7.503122 3.917836 3.388266 5.325018 5.629842 3.453681 2.168569 2.183147 1.095221 7.008077 9.343105 6.192850 4.357453 2.530631 2.492893 0.000000 5.091934 2.132270 2.719209 6.180864 6.249687 4.864618 4.068103 7.481050 7.537595 8.580255 8.604892 2.722299 1.103455 4.761197 7.756123 7.829195 9.578155 9.614445 0.000000 5.696867 2.056825 3.804686 6.221833 6.639175 4.782859 4.405892 7.371339 8.020741 8.627602 8.908543 3.316174 1.099007 4.322900 7.421325 8.500566 9.538723 9.977307 1.816059 0.000000 5.091846 2.132268 2.719263 6.180798 6.249584 4.864606 4.068083 7.480976 7.537459 8.580146 8.604756 2.722388 1.103456 4.761236 7.756074 7.829042 9.578045 9.614293 1.797293 1.816055 0.000000 C10H8O3 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 0 168.10519999999997 AuxInfo=1/0/N:13,10,11,8,9,6,4,5,7,12,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21OOO1C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1s4;s4;s1s6;s4;s5;s8;s9s10;s2s3s7;s2;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 2.6259188 0.4093427 0.3549475 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= 4465 NPrTT= 23302 LenC2= 4088 LenP2D= 14258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.38D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -610.544575687145 -610.437800327185 0.106775359960 -610.685574588196 -0.247774261011 -610.698204329472 -0.012629741276 -610.753024231036 -0.054819901565 -610.758721364977 -0.005697133940 -610.759923409094 -0.001202044117 -610.759981505170 -0.000058096077 -610.759992750025 -0.000011244854 -610.759988821840 0.000003928185 -610.759988772459 0.000000049381 -610.759988959484 -0.000000187025 -610.759988991087 -0.000000031603 -610.759989009516 -0.000000018429 -610.759989010730 -0.000000001213 -610.759989010768 -0.000000000038 -610.759989010767 0.000000000001 -610.759989011 17 6.079110026609e+02 -2.870349367164e+03 9.297248328086e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 402653184 MDV= 344986107 LenX= 344986107 LenY= 344964350 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177132. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.97D-15 1.52D-09 XBig12= 5.49D+02 1.67D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.97D-15 1.52D-09 XBig12= 1.34D+02 2.79D+00. 63 vectors produced by pass 2 Test12= 6.97D-15 1.52D-09 XBig12= 9.32D-01 1.22D-01. 63 vectors produced by pass 3 Test12= 6.97D-15 1.52D-09 XBig12= 4.76D-04 4.08D-03. 52 vectors produced by pass 4 Test12= 6.97D-15 1.52D-09 XBig12= 1.37D-07 3.37D-05. 12 vectors produced by pass 5 Test12= 6.97D-15 1.52D-09 XBig12= 1.46D-11 4.46D-07. 2 vectors produced by pass 6 Test12= 6.97D-15 1.52D-09 XBig12= 1.63D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 318 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.098 3.536 115.543 0.009 -0.003 50.966 378.302 35.750 280.149 0.013 -0.007 74.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT648.500S 2018-04-11T15:14:58.000+02:00 -18.83739 -18.81123 -18.76496 -10.03891 -9.98301 -9.97561 -9.95377 -9.93309 -9.93107 -9.92534 -9.92505 -9.92416 -9.91976 -1.03013 -1.00843 -0.93456 -0.79438 -0.75014 -0.70459 -0.68951 -0.65658 -0.60179 -0.55944 -0.55221 -0.51675 -0.47932 -0.46307 -0.45383 -0.43230 -0.41081 -0.40857 -0.40710 -0.40295 -0.38770 -0.37478 -0.35876 -0.34663 -0.33818 -0.31997 -0.31244 -0.31135 -0.27847 -0.26012 -0.23453 -0.22977 -0.21659 -0.09967 -0.04397 -0.02954 0.03278 0.03521 0.06548 0.08707 0.09245 0.09744 0.11503 0.12547 0.13024 0.14146 0.15736 0.15923 0.16999 0.18009 0.18602 0.20581 0.21788 0.22190 0.23309 0.23684 0.25397 0.25691 0.26230 0.28326 0.28594 0.29554 0.31038 0.31708 0.33501 0.33893 0.34314 0.36003 0.36190 0.36467 0.37954 0.38227 0.39146 0.39571 0.40836 0.42183 0.43651 0.45570 0.46543 0.46975 0.50384 0.50797 0.52341 0.56476 0.58630 0.59767 0.61215 0.64557 0.66883 0.67127 0.69666 0.72140 0.73007 0.77093 0.78117 0.80436 0.82460 0.83295 0.86165 0.89557 0.91324 0.93427 0.94868 0.97496 0.98776 1.00267 1.04064 1.06569 1.09134 1.10916 1.12476 1.14262 1.18263 1.26005 1.27795 1.31520 1.44516 1.65935 1.70908 1.76081 22.24665 22.40494 22.49998 22.50485 22.55280 22.57498 22.60842 22.65638 22.71179 22.76343 41.49368 41.52509 41.54227 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 21 O O O C C C C C C C C C C H H H H H H H H -0.232536 -0.278930 -0.221395 0.291002 0.181261 -0.425912 0.224399 -0.398923 -0.339686 -0.231522 -0.207811 0.151956 -0.496802 0.289688 0.249217 0.261266 0.229861 0.233669 0.243936 0.233327 0.243936 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.232536 -0.278930 -0.221395 0.291002 0.181261 -0.136224 0.224399 -0.149706 -0.078420 -0.001661 0.025858 0.151956 0.224396 0.00000 -4.30467666e-01 -1.17673450e+00 9.89554785e-05 2.06098273e+02 3.53568334e+00 1.15543168e+02 8.66227945e-03 -2.54180470e-03 5.09664547e+01 -5.6716 -2.8149 -0.0012 -0.0009 -0.0008 2.8578 57.4324 74.0375 107.5653 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 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|A|A|A 57.3645 73.9768 107.5641 108.7482 156.2275 249.2577 262.9298 282.1691 318.5961 360.0774 430.1130 516.8040 560.4874 567.5378 580.3293 603.9298 715.3419 721.8592 751.3834 757.8482 785.5318 854.4549 864.7353 879.8503 890.1401 930.0650 947.3898 983.5374 1005.2919 1058.3088 1101.9909 1114.4176 1145.1472 1156.8928 1161.4437 1182.6125 1257.8748 1271.0612 1312.4164 1412.2374 1423.7727 1432.1594 1453.0313 1464.5884 1467.7909 1540.5185 1592.1754 1622.8653 1651.6033 3001.3448 3101.4003 3136.9028 3147.0860 3150.1057 3165.7971 3179.8394 3240.7519 4.9577 3.6261 4.6752 1.2230 3.8370 4.3181 5.1908 6.2070 4.8878 7.2008 3.0419 6.1075 4.4546 6.8782 4.3811 6.9642 7.0380 6.0836 4.2278 1.2583 5.0637 1.3164 5.6004 1.5082 7.4121 8.5269 1.3832 1.3134 2.1032 4.5212 2.0263 1.2613 1.5158 1.4300 1.3855 1.9512 2.3353 4.8456 2.1262 3.7533 1.3537 2.5814 1.0493 1.0543 3.0114 6.9205 7.0083 7.8134 10.6731 1.0299 1.1045 1.0859 1.1043 1.0910 1.0969 1.0986 1.0987 0.0096 0.0117 0.0319 0.0085 0.0552 0.1581 0.2114 0.2912 0.2923 0.5501 0.3316 0.9611 0.8245 1.3053 0.8693 1.4966 2.1219 1.8677 1.4063 0.4258 1.8410 0.5663 2.4674 0.6879 3.4603 4.3458 0.7314 0.7485 1.2523 2.9835 1.4498 0.9229 1.1712 1.1276 1.1011 1.6078 2.1771 4.6125 2.1577 4.4104 1.6167 3.1196 1.3052 1.3325 3.8225 9.6765 10.4675 12.1243 17.1535 5.4662 6.2592 6.2958 6.4440 6.3783 6.4770 6.5448 6.7989 1.4323 1.5373 1.7923 0.0807 2.8333 2.9996 12.4790 4.6165 5.0729 3.6845 12.0420 3.8031 0.0622 2.8071 0.0170 2.4688 14.0509 7.9961 4.6221 89.6519 3.3734 13.0339 8.8017 23.3268 3.3847 13.7970 6.5490 0.0009 5.8008 228.4034 6.9816 0.0630 182.8369 92.3189 18.0440 24.6311 11.4214 113.2409 1.5201 13.9446 14.4704 14.8860 14.2865 14.8312 8.1840 81.7665 0.3297 9.0927 334.1033 42.7115 26.7573 1.4091 15.3467 10.1645 21.6667 10.9369 1.1919 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 0.00 0.11 0.00 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