Gaussian 09 GINC-KIMIK2073 CBGUSER 000015146 EM64L-G09RevD.01 21-Apr-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 108.0517 0 1 AuxInfo=1/0/N:6,8,5,4,7,1,3,2/CRV:5.3,7.1/rA:18OOO1CCCC3CHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s5;s2;s4;s5;s5;s6;s6;s6;s1;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30584.inp" -scrdir="/scratch/" chk=000015146.chk nprocshared=4 mem=3GB #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 000015146 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 4 4 4 5 5 5 6 6 6 8 8 8 4 15 7 8 7 5 6 9 7 10 11 12 13 14 16 17 18 1.4263 0.9725 1.3665 1.4313 1.2233 1.5293 1.523 1.0959 1.5146 1.0955 1.0968 1.0956 1.0954 1.0941 1.0932 1.0942 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 1 1 1 5 5 6 4 4 4 7 7 10 4 4 4 12 12 13 2 2 3 2 2 2 16 16 17 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 15 8 5 6 9 6 9 9 7 10 11 10 11 11 12 13 14 13 14 14 3 5 5 16 17 18 17 18 18 107.5347 115.5091 108.5995 108.6003 107.8819 111.1394 110.258 110.2714 112.4182 109.9695 109.5794 108.4609 106.9425 109.3887 111.0374 110.4433 111.2766 106.6406 108.7905 108.5036 125.8407 108.7993 125.3599 108.1209 110.2468 110.2376 108.7249 108.7265 110.7168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 8 8 7 7 7 1 1 1 6 6 6 9 9 9 1 1 1 5 5 5 9 9 9 4 4 10 10 11 11 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 7 7 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 6 9 3 5 16 17 18 7 10 11 7 10 11 7 10 11 12 13 14 12 13 14 12 13 14 2 3 2 3 2 3 -179.0432 59.9769 -59.5414 0.0069 179.8835 -179.9869 61.2799 -61.2571 58.4468 179.4017 -60.3245 177.8494 -61.1957 59.0781 -59.5578 61.3971 -178.3291 58.205 -59.8818 179.5459 -61.1971 -179.2839 60.1438 176.2178 58.1311 -62.4413 -178.6163 1.261 59.5668 -120.5558 -58.3094 121.568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2263 LenP2D= 8152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.71D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00246 0.00391 0.00469 0.01277 0.02168 0.03884 0.04553 0.04616 0.05266 0.05535 0.05601 0.05682 0.07520 0.09174 0.10234 0.10754 0.12814 0.14874 0.15874 0.16013 0.16041 0.16087 0.16250 0.16284 0.17089 0.19107 0.21881 0.24403 0.25030 0.26884 0.29959 0.30133 0.32797 0.33865 0.34076 0.34166 0.34224 0.34320 0.34338 0.34368 0.34442 0.35400 0.39970 0.42230 0.49266 0.53079 0.92230 RFO step: Lambda=-1.30291058D-07. 1 2 3 0.00130421 0.00000194 0.00000000 0.00000204 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 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 2.79831 1.87114 2.63855 2.80372 2.36623 2.90342 2.90616 2.09825 2.87221 2.09211 2.08301 2.08760 2.09029 2.09037 2.07661 2.08474 2.08392 1.90538 2.01624 1.82158 1.93949 1.91487 1.96601 1.89383 1.92493 1.94505 1.91102 1.92085 1.88500 1.91470 1.88593 1.92868 1.93504 1.93891 1.88518 1.89600 1.87824 2.14588 1.93572 2.20122 1.82881 1.92635 1.92103 1.94154 1.94081 1.90456 -2.95457 1.20505 -0.92830 -0.01037 -3.12486 3.13827 1.04653 -1.05677 1.23865 -2.96019 -0.88959 -2.93858 -0.85423 1.21637 -0.80223 1.28211 -2.93047 1.01472 -1.07497 3.12053 -1.02221 -3.11190 1.08360 -3.14097 1.05253 -1.03516 -2.50017 0.66957 1.68328 -1.43016 -0.36838 2.80137 0.00019 0.00003 -0.00018 -0.00002 0.00009 -0.00003 -0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -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 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00005 -0.00015 0.00003 -0.00003 -0.00009 -0.00010 0.00005 0.00023 0.00003 -0.00001 0.00005 0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00032 0.00014 -0.00014 0.00011 -0.00008 0.00000 0.00004 0.00007 0.00039 -0.00017 -0.00008 -0.00020 -0.00001 0.00006 0.00027 0.00004 -0.00002 -0.00011 -0.00009 -0.00012 0.00004 -0.00004 0.00001 -0.00005 0.00000 0.00006 -0.00009 -0.00007 0.00015 -0.00372 -0.00369 -0.00379 -0.00002 -0.00006 0.00008 0.00022 0.00000 0.00136 0.00125 0.00117 0.00140 0.00128 0.00120 0.00151 0.00139 0.00132 0.00109 0.00102 0.00115 0.00121 0.00113 0.00126 0.00111 0.00104 0.00117 -0.00068 -0.00072 -0.00058 -0.00063 -0.00053 -0.00057 0.00028 0.00005 -0.00027 -0.00007 0.00012 -0.00001 -0.00007 -0.00005 -0.00011 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00007 0.00000 0.00012 -0.00001 -0.00007 0.00000 0.00003 -0.00006 -0.00021 0.00005 0.00004 0.00001 0.00006 0.00006 0.00004 -0.00003 -0.00005 0.00003 0.00002 -0.00001 0.00012 0.00008 -0.00020 0.00001 0.00000 -0.00008 0.00006 0.00007 -0.00006 -0.00094 -0.00100 -0.00087 -0.00005 0.00014 0.00004 -0.00004 0.00008 -0.00069 -0.00078 -0.00065 -0.00063 -0.00072 -0.00060 -0.00068 -0.00077 -0.00064 0.00052 0.00047 0.00053 0.00038 0.00034 0.00040 0.00038 0.00033 0.00039 0.00120 0.00139 0.00126 0.00145 0.00115 0.00134 0.00057 0.00010 -0.00042 -0.00004 0.00009 -0.00010 -0.00017 0.00001 0.00012 0.00002 0.00000 0.00002 0.00004 0.00003 0.00002 0.00000 -0.00001 -0.00025 0.00014 -0.00003 0.00009 -0.00015 0.00000 0.00007 0.00001 0.00018 -0.00012 -0.00004 -0.00020 0.00005 0.00012 0.00031 0.00001 -0.00007 -0.00008 -0.00007 -0.00012 0.00015 0.00004 -0.00020 -0.00004 0.00000 -0.00002 -0.00003 0.00000 0.00009 -0.00466 -0.00469 -0.00466 -0.00007 0.00008 0.00012 0.00018 0.00008 0.00067 0.00047 0.00051 0.00077 0.00056 0.00061 0.00083 0.00062 0.00067 0.00161 0.00149 0.00168 0.00159 0.00147 0.00166 0.00148 0.00137 0.00156 0.00052 0.00066 0.00068 0.00082 0.00062 0.00077 2.79888 1.87124 2.63813 2.80367 2.36632 2.90332 2.90599 2.09825 2.87232 2.09213 2.08301 2.08762 2.09034 2.09040 2.07663 2.08474 2.08391 1.90513 2.01638 1.82155 1.93958 1.91471 1.96601 1.89391 1.92493 1.94523 1.91091 1.92081 1.88480 1.91475 1.88604 1.92899 1.93506 1.93884 1.88511 1.89593 1.87812 2.14604 1.93576 2.20103 1.82877 1.92634 1.92101 1.94151 1.94080 1.90465 -2.95923 1.20036 -0.93295 -0.01043 -3.12478 3.13839 1.04671 -1.05669 1.23933 -2.95972 -0.88907 -2.93781 -0.85368 1.21697 -0.80140 1.28274 -2.92980 1.01633 -1.07348 3.12221 -1.02062 -3.11043 1.08526 -3.13948 1.05390 -1.03360 -2.49965 0.67023 1.68396 -1.42934 -0.36775 2.80213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000033 0.005744 0.001304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.734189e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 4 4 4 5 5 5 6 6 6 8 8 8 4 15 7 8 7 5 6 9 7 10 11 12 13 14 16 17 18 1.4808 0.9902 1.3963 1.4837 1.2522 1.5364 1.5379 1.1103 1.5199 1.1071 1.1023 1.1047 1.1061 1.1062 1.0989 1.1032 1.1028 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 7 1 1 1 5 5 6 4 4 4 7 7 10 4 4 4 12 12 13 2 2 3 2 2 2 16 16 17 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 15 8 5 6 9 6 9 9 7 10 11 10 11 11 12 13 14 13 14 14 3 5 5 16 17 18 17 18 18 109.17 115.5223 104.3688 111.1246 109.7137 112.6439 108.5087 110.2902 111.4433 109.4936 110.0567 108.0026 109.704 108.0556 110.5051 110.8697 111.0913 108.0131 108.633 107.6154 122.95 110.9088 126.1208 104.7828 110.3715 110.067 111.2422 111.2 109.1233 -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 15 15 15 8 8 7 7 7 1 1 1 6 6 6 9 9 9 1 1 1 5 5 5 9 9 9 4 4 10 10 11 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 4 4 4 7 7 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 5 6 9 3 5 16 17 18 7 10 11 7 10 11 7 10 11 12 13 14 12 13 14 12 13 14 2 3 2 3 2 -169.2847 69.0442 -53.1875 -0.594 -179.0415 179.8098 59.9616 -60.5485 70.9696 -169.6062 -50.9695 -168.3683 -48.944 69.6926 -45.9645 73.4597 -167.9036 58.1391 -61.5912 178.7932 -58.5683 -178.2986 62.0858 -179.9641 60.3055 -59.3101 -143.2493 38.3636 96.4451 -81.942 -21.1064 -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 0 108.0517 AuxInfo=1/0/N:6,8,5,4,7,1,3,2/CRV:5.3,7.1/rA:18OOO1CCCC3CHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s5;s2;s4;s5;s5;s6;s6;s6;s1;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.126953 0.000000 2.830155 2.306799 0.000000 1.426267 3.710933 2.836549 0.000000 2.400951 2.344169 2.436139 1.529347 0.000000 2.395724 4.861062 4.344984 1.523004 2.517626 0.000000 2.893082 1.366494 1.223291 2.529729 1.514568 3.874081 0.000000 5.104062 1.431348 2.715825 4.892978 3.678938 6.173695 2.366584 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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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13229 0.85952 0.94246 0.90811 1.16357 1.09181 1.21015 0.37064 0.30595 0.44320 1.13232 0.85934 0.94913 0.86976 0.98884 1.20559 1.25970 0.11781 0.39440 0.46047 1.13250 0.85917 0.97757 0.84064 1.31549 1.06426 1.01495 0.43079 0.21025 0.35350 1.17439 0.81420 0.74643 0.50514 0.89583 0.79600 0.87538 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AuxInfo=1/0/N:6,8,5,4,7,1,3,2/CRV:5.3,7.1/rA:18OOO1CCCC3CHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s5;s2;s4;s5;s5;s6;s6;s6;s1;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.801831 0.000000 3.406182 2.327939 0.000000 1.480800 3.659409 2.958158 0.000000 2.383816 2.402997 2.474225 1.536425 0.000000 2.489837 4.920226 4.396472 1.537875 2.558330 0.000000 2.963961 1.396261 1.252155 2.525498 1.519906 3.892806 0.000000 4.897437 1.483663 2.731838 4.883201 3.775672 6.258578 2.436377 0.000000 2.129526 3.987999 2.583992 1.110345 2.162539 2.186826 2.648590 4.993586 0.000000 3.355595 2.947791 2.931572 2.172902 1.107098 2.719863 2.139131 4.261927 2.583069 0.000000 2.542905 2.442144 3.315741 2.176523 1.102283 2.889510 2.157517 3.915355 3.074370 1.788059 0.000000 2.741176 5.036812 5.004687 2.185328 2.807704 1.104708 4.263020 6.461948 3.105802 3.015483 2.702383 0.000000 2.774347 5.803638 5.026919 2.191029 3.518049 1.106136 4.704980 7.070081 2.540623 3.760436 3.870576 1.788759 0.000000 3.452921 5.234151 4.612818 2.193860 2.844942 1.106174 4.170218 6.560983 2.537622 2.556556 3.324174 1.795793 1.785422 0.000000 0.990164 4.699536 3.975987 2.033750 3.257200 2.746525 3.774317 5.687315 2.355899 4.141027 3.506218 3.127217 2.623494 3.744904 0.000000 5.598522 2.059328 3.797138 5.673333 4.460929 6.967176 3.315182 1.098895 5.922398 4.918987 4.361669 7.024586 7.826706 7.287480 6.436448 0.000000 5.505869 2.134909 2.711001 5.245651 4.125184 6.596584 2.729462 1.103195 5.177714 4.381759 4.472310 6.920233 7.419075 6.739226 6.259119 1.817434 0.000000 4.722327 2.130753 2.722254 4.951993 4.132794 6.427817 2.728847 1.102761 4.968277 4.799729 4.329304 6.695669 7.107499 6.854826 5.384920 1.816617 1.797281 0.000000 4.5650839 0.9722280 0.9649342 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2260 LenP2D= 8130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.21D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -421.435193279510 -421.508371665190 -0.073178385680 -421.566823197943 -0.058451532753 -421.175746713146 0.391076484797 -421.634091873594 -0.458345160449 -421.660904400178 -0.026812526584 -421.668260132004 -0.007355731826 -421.668550850728 -0.000290718724 -421.668554002704 -0.000003151975 -421.668641464328 -0.000087461625 -421.668641488817 -0.000000024489 -421.668641508845 -0.000000020028 -421.668641549420 -0.000000040574 -421.668641552565 -0.000000003145 -421.668641552675 -0.000000000110 -421.668641552684 -0.000000000009 -421.668641552684 0.000000000000 -421.668641553 17 4.202872814527e+02 -1.778743377788e+03 5.416843184598e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13738292. IVT= 49786 IEndB= 49786 NGot= 402653184 MDV= 389849624 LenX= 389849624 LenY= 389839183 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.59898601e-01 -7.07091438e-01 -3.11184857e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.012109486 0.012830292 0.025480167 -0.001958856 -0.021019015 0.006893729 -0.013096344 0.034779491 -0.013298757 0.001073012 -0.014439216 -0.005665502 0.002339306 0.009294006 0.000045771 0.002633370 -0.005353600 -0.003634477 0.029847925 -0.021369439 0.003076681 -0.022920560 0.005852686 0.000467617 -0.002792831 -0.002091287 -0.012382443 0.000344587 -0.006483420 -0.000860362 0.001690169 -0.005191151 0.004192570 -0.001959878 -0.002194522 0.005773695 0.006675730 0.002987979 -0.003709510 0.002475563 -0.006695947 -0.004356537 0.010931678 0.011854168 -0.000082180 -0.000344844 -0.006292933 0.001904390 -0.001694886 0.005955420 -0.004800528 -0.001133656 0.007576486 0.000955678 0.034779491 0.010689391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -421.681503191858 -421.681568145009 -0.000064953151 -421.681568100168 0.000000044841 -421.681568218717 -0.000000118549 -421.681568679882 -0.000000461165 -421.681568698679 -0.000000018797 -421.681568698753 -0.000000000074 -421.681568698779 -0.000000000026 -421.681568698785 -0.000000000006 -421.681568699 9 4.197377443549e+02 -1.764930737085e+03 5.351479183555e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13737356. IVT= 49786 IEndB= 49786 NGot= 402653184 MDV= 389849624 LenX= 389849624 LenY= 389839183 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= 5050 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 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 -18.803308 -18.756761 -18.755274 -10.024110 -9.957156 -9.946097 -9.910873 -9.892356 -1.003073 -0.926351 -0.922218 -0.723035 -0.669961 -0.630452 -0.546331 -0.498335 -0.467618 -0.446263 -0.419539 -0.408487 -0.384688 -0.382352 -0.368214 -0.357417 -0.334374 -0.322331 -0.316846 -0.299066 -0.275052 -0.253012 -0.224094 -0.218142 -0.039474 0.042569 0.047726 0.090101 0.100136 0.114757 0.123159 0.134753 0.141968 0.165596 0.171140 0.177818 0.182890 0.186198 0.201394 0.212552 0.232406 0.238286 0.254031 0.271194 0.284509 0.294014 0.316664 0.328592 0.334806 0.364215 0.376622 0.422927 0.429137 0.438750 0.493255 0.504840 0.517339 0.637180 0.657412 0.660610 0.713279 0.749719 0.757772 0.811718 0.843974 0.863209 0.876042 0.887108 0.929622 0.949009 1.002481 1.038000 1.040894 1.052915 1.064556 1.074955 1.100624 1.128715 1.192696 1.251053 1.397490 1.647366 1.659169 1.710998 22.383602 22.505794 22.509881 22.623810 22.647771 41.488850 41.501462 41.547812 29.116076 29.118948 29.117162 15.957625 15.961518 15.958592 15.954723 15.956359 2.491084 2.699101 2.644352 1.573095 1.574945 1.521871 1.620945 1.812273 1.258296 1.396882 1.343505 1.921909 1.331938 1.354922 1.362690 1.337703 1.331201 1.404524 1.604026 2.195308 1.978750 2.311735 2.389575 2.267238 2.282862 1.444925 1.994793 1.253125 1.456608 1.304841 1.378067 1.353007 1.555189 1.256981 1.121087 1.236873 1.083444 1.605524 1.260408 1.947454 1.211616 1.623428 1.405476 1.484634 1.672534 1.699125 1.584337 1.694843 1.903365 2.084456 1.930482 2.258677 2.029732 2.045488 2.239550 1.722869 2.956837 2.600111 2.357255 2.416722 2.693337 2.494675 2.678609 2.805407 2.831171 2.874474 2.960285 3.053711 2.857501 3.032994 2.806944 2.884019 2.563649 2.543228 2.592581 2.607820 2.653574 2.609721 2.780419 2.616975 2.937558 4.967810 4.904791 5.371516 57.407901 57.393063 57.406581 57.387111 57.382232 105.851590 105.850044 105.842065 4.197377443549D+02 PT593.900S 2017-04-21T10:11:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C H H H H H H H H H H -0.427710 -0.237359 -0.199109 -0.031264 -0.508073 -0.710509 0.240891 -0.526732 0.205994 0.236223 0.250391 0.233682 0.209351 0.210105 0.340356 0.234648 0.236883 0.242231 0.00000 -9.94610 -9.91087 -9.89236 -1.00307 -0.92635 -0.92222 -0.72303 -0.66996 -0.63045 -0.54633 -0.49833 -0.46762 -0.44626 -0.41954 -0.40849 -0.38469 -0.38235 -0.36821 -0.35742 -0.33437 -0.32233 -0.31685 -0.29907 -0.27505 -0.25301 -0.22409 -0.21814 -0.03947 0.04257 0.04773 0.09010 0.10014 0.11476 0.12316 0.13475 0.14197 0.16560 0.17114 0.17782 0.18289 0.18620 0.20139 0.21255 0.23241 0.23829 0.25403 0.27119 0.28451 0.29401 0.31666 0.32859 0.33481 0.36422 0.37662 0.42293 0.42914 0.43875 0.49326 0.50484 0.51734 0.63718 0.65741 0.66061 0.71328 0.74972 0.75777 0.81172 0.84397 0.86321 0.87604 0.88711 0.92962 0.94901 1.00248 1.03800 1.04089 1.05291 1.06456 1.07496 1.10062 1.12871 1.19270 1.25105 1.39749 1.64737 1.65917 1.71100 22.38360 22.50579 22.50988 22.62381 22.64777 41.48885 41.50146 41.54781 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 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 -18.80331 -18.75676 -18.75527 -10.02411 -9.95716 -9.94610 -9.91087 -9.89236 -1.00307 -0.92635 -0.92222 -0.72303 -0.66996 -0.63045 -0.54633 -0.49833 -0.46762 -0.44626 -0.41954 -0.40849 -0.38469 -0.38235 -0.36821 -0.35742 -0.33437 -0.32233 -0.31685 -0.29907 -0.27505 -0.25301 -0.22409 -0.21814 -0.03947 0.04257 0.04773 0.09010 0.10014 0.11476 0.12316 0.13475 0.14197 0.16560 0.17114 0.17782 0.18289 0.18620 0.20139 0.21255 0.23241 0.23829 0.25403 0.27119 0.28451 0.29401 0.31666 0.32859 0.33481 0.36422 0.37662 0.42293 0.42914 0.43875 0.49326 0.50484 0.51734 0.63718 0.65741 0.66061 0.71328 0.74972 0.75777 0.81172 0.84397 0.86321 0.87604 0.88711 0.92962 0.94901 1.00248 1.03800 1.04089 1.05291 1.06456 1.07496 1.10062 1.12871 1.19270 1.25105 1.39749 1.64737 1.65917 1.71100 22.38360 22.50579 22.50988 22.62381 22.64777 41.48885 41.50146 41.54781 0.00000 0.58058 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00331 -0.07139 -0.10349 0.03460 0.01763 -0.00318 0.01609 0.00747 -0.01586 -0.00411 0.00277 0.01079 0.01445 -0.00085 0.02114 0.01133 0.00766 -0.01943 -0.00321 0.00442 -0.03915 -0.00074 0.00096 -0.00036 0.00296 0.05082 -0.01067 0.02066 0.01457 -0.00227 -0.01126 -0.00063 -0.00306 0.00191 0.00192 0.00919 -0.00454 0.00409 -0.00420 0.00985 0.00640 0.00593 -0.00545 -0.00498 0.01049 0.00628 -0.01428 -0.01530 -0.00128 -0.00139 -0.00679 -0.00002 0.00036 0.00220 -0.00642 0.00167 0.00653 0.01651 0.00556 0.00349 -0.00589 0.00011 -0.00325 0.01226 0.00115 0.01722 -0.00730 0.03692 0.03151 0.01671 0.02072 -0.00676 0.00071 -0.01233 0.02547 -0.01501 0.00752 -0.00240 -0.02522 -0.00684 -0.02451 -0.07772 0.11115 0.00224 -0.00137 -0.00111 -0.00391 -0.00137 -0.00075 -1.71784 0.13485 0.16044 0.00000 0.45929 0.00004 -0.00001 0.00003 0.00000 0.00002 0.00005 -0.00441 -0.09480 -0.13744 0.04614 0.02354 -0.00423 0.02156 0.01001 -0.02125 -0.00555 0.00374 0.01452 0.01935 -0.00115 0.02831 0.01521 0.01025 -0.02601 -0.00436 0.00596 -0.05245 -0.00092 0.00130 -0.00036 0.00426 0.06750 -0.01407 0.02714 0.01913 -0.00262 -0.01506 -0.00057 -0.00451 0.00208 0.00228 0.01158 -0.00570 0.00566 -0.00577 0.01275 0.00851 0.00751 -0.00675 -0.00610 0.01539 0.00888 -0.01927 -0.02125 -0.00256 -0.00060 -0.01170 -0.00182 0.00208 0.00396 -0.00973 0.00280 0.00900 0.02455 0.00664 0.00508 -0.00906 0.00052 -0.00490 0.01937 0.00168 0.02820 -0.01105 0.05683 0.04828 0.02523 0.03083 -0.01222 0.00257 -0.01951 0.03751 -0.02249 0.01145 -0.00459 -0.04141 -0.01162 -0.03838 -0.13144 0.18702 0.00423 0.00032 0.00024 0.00083 0.00026 0.00013 1.87017 -0.14687 -0.17500 0.00001 0.00854 -0.00001 0.00017 -0.00017 0.00003 -0.00014 -0.00040 0.01283 0.27224 0.39477 -0.13523 -0.06941 0.01216 -0.06532 -0.03015 0.06297 0.01751 -0.01124 -0.04429 -0.05757 0.00382 -0.08328 -0.04569 -0.02974 0.07641 0.01428 -0.01855 0.15484 0.00114 -0.00410 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0.37999 0.37598 -0.78262 -0.96110 0.26028 0.65462 0.33822 -0.23464 0.54136 0.25989 -0.91302 -1.23056 -1.06953 -0.27809 0.32555 -1.16609 -0.33176 0.06913 0.01081 -0.14567 0.42841 0.24907 0.27008 0.02378 -0.17431 0.04230 0.00564 -0.00721 0.00537 0.05954 -0.00464 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13238 0.85947 0.94589 0.92153 1.21603 1.07709 1.13656 0.44589 0.30676 0.41738 1.13243 0.85925 0.95577 0.88756 0.98606 1.21685 1.20549 0.17112 0.43616 0.41353 1.13253 0.85916 0.97642 0.85399 1.28816 1.03744 1.05167 0.44465 0.30017 0.30660 1.17448 0.81419 0.74534 0.53489 0.88725 0.82319 0.81834 0.06434 0.09409 0.07232 1.17423 0.81413 0.72969 0.64787 0.84938 0.89708 0.95015 0.06433 0.14247 0.22317 1.17425 0.81433 0.72712 0.68224 0.87916 0.90564 0.92738 0.15095 0.19804 0.23840 1.17469 0.81396 0.81057 0.23968 0.85841 0.78935 0.77105 0.04029 0.11810 0.10719 1.17437 0.81434 0.75161 0.67164 0.72440 0.93010 0.97476 0.09265 0.17518 0.19556 0.51366 0.26428 0.50570 0.26866 0.50535 0.23533 0.50802 0.26037 0.51011 0.27672 0.50827 0.28117 0.49028 0.16786 0.51330 0.25405 0.50997 0.25157 0.50974 0.24522 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C H H H H H H H H H H -0.458979 -0.264226 -0.250797 -0.028427 -0.492504 -0.697532 0.276724 -0.504624 0.222056 0.225635 0.259326 0.231608 0.213172 0.210561 0.341853 0.232658 0.238459 0.245039 0.00000 3.40224283e-01 -3.18117693e-01 -6.60316590e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8648 -0.8086 -0.1678 1.1957 -34.9197 -46.7005 -53.5313 1.8241 -2.9529 2.8773 10.1308 -1.6500 -8.4808 1.8241 -2.9529 2.8773 -27.0479 20.8892 6.8512 8.5922 16.8549 4.5614 -1.4406 -0.4310 4.3093 -2.3216 -1135.6364 -185.1486 -182.1309 57.4860 -12.6708 39.3447 8.0609 -10.4675 0.3236 -230.0780 -242.9331 -58.7467 9.0334 2.7798 11.3334 0 -421.6815687 5.225E-9 6.483E-5 7.5320174,-1.2267332,-6.3052842,1.356155,-2.1954123,2.1392368 C01 [X(C5H10O3)] 0.3402243 -0.3181177 -0.0660317 @ -0.000056041 0.000121426 0.000144266 0.000107089 0.000073572 -0.000125469 0.000015260 0.000057467 -0.000074403 0.000031188 -0.000163939 -0.000162274 0.000055502 0.000023955 -0.000002650 -0.000048293 0.000027903 0.000022233 -0.000172164 -0.000120023 0.000196393 0.000014688 -0.000008221 0.000005576 -0.000006777 0.000000566 0.000009261 -0.000000895 -0.000000824 -0.000004667 0.000002059 0.000003868 0.000003942 0.000012942 -0.000011435 -0.000005867 0.000003616 -0.000000330 0.000010233 0.000003404 -0.000001788 -0.000010453 0.000037651 0.000001071 -0.000003003 -0.000000419 -0.000000418 -0.000002311 -0.000001130 -0.000001646 -0.000000627 0.000002318 -0.000001203 -0.000000180 108.0517 AuxInfo=1/0/N:6,8,5,4,7,1,3,2/CRV:5.3,7.1/rA:18OOO1CCCC3CHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s5;s2;s4;s5;s5;s6;s6;s6;s1;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000015146 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 108.0517 0 1 AuxInfo=1/0/N:6,8,5,4,7,1,3,2/CRV:5.3,7.1/rA:18OOO1CCCC3CHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s5;s2;s4;s5;s5;s6;s6;s6;s1;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10867.inp" -scrdir="/scratch/" chk=000015146-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 000015146 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 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 (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| 0.000212 0.000062 0.020101 0.008037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.789152e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 388.3635327483 100 232 100 32 32 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:6,8,5,4,7,1,3,2/CRV:5.3,7.1/rA:18OOO1CCCC3CHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s5;s2;s4;s5;s5;s6;s6;s6;s1;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.801832 0.000000 3.406182 2.327938 0.000000 1.480800 3.659410 2.958159 0.000000 2.383816 2.402997 2.474225 1.536426 0.000000 2.489837 4.920227 4.396472 1.537875 2.558330 0.000000 2.963961 1.396261 1.252155 2.525498 1.519906 3.892807 0.000000 4.897437 1.483663 2.731837 4.883201 3.775671 6.258578 2.436377 0.000000 2.129526 3.987999 2.583992 1.110344 2.162540 2.186826 2.648590 4.993585 0.000000 3.355595 2.947791 2.931572 2.172903 1.107098 2.719863 2.139132 4.261927 2.583070 0.000000 2.542905 2.442144 3.315741 2.176524 1.102283 2.889510 2.157517 3.915355 3.074369 1.788059 0.000000 2.741175 5.036812 5.004686 2.185328 2.807704 1.104708 4.263020 6.461948 3.105802 3.015483 2.702382 0.000000 2.774346 5.803638 5.026920 2.191029 3.518050 1.106136 4.704980 7.070081 2.540624 3.760436 3.870576 1.788759 0.000000 3.452921 5.234152 4.612819 2.193860 2.844943 1.106174 4.170219 6.560983 2.537623 2.556556 3.324174 1.795792 1.785423 0.000000 0.990163 4.699536 3.975987 2.033749 3.257199 2.746524 3.774317 5.687314 2.355899 4.141027 3.506217 3.127216 2.623494 3.744904 0.000000 5.598522 2.059328 3.797137 5.673334 4.460929 6.967176 3.315182 1.098895 5.922398 4.918987 4.361669 7.024586 7.826707 7.287481 6.436447 0.000000 5.505868 2.134908 2.711001 5.245651 4.125183 6.596583 2.729461 1.103195 5.177713 4.381759 4.472309 6.920233 7.419075 6.739226 6.259118 1.817433 0.000000 4.722328 2.130752 2.722253 4.951993 4.132794 6.427818 2.728847 1.102760 4.968276 4.799730 4.329304 6.695669 7.107500 6.854827 5.384920 1.816617 1.797280 0.000000 C5H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:6,8,5,4,7,1,3,2/CRV:5.3,7.1/rA:18OOO1CCCC3CHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s5;s2;s4;s5;s5;s6;s6;s6;s1;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 4.5650858 0.9722280 0.9649342 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= 2346 NPrTT= 11826 LenC2= 2260 LenP2D= 8130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.21D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -421.459474512783 -421.527333576390 -0.067859063607 -421.571790631991 -0.044457055601 -421.204275764151 0.367514867840 -421.652291116267 -0.448015352116 -421.671472345426 -0.019181229159 -421.681003351899 -0.009531006473 -421.681481044455 -0.000477692555 -421.681486263334 -0.000005218880 -421.681487187168 -0.000000923834 -421.681567285798 -0.000080098630 -421.681567345999 -0.000000060201 -421.681567319587 0.000000026412 -421.681567355378 -0.000000035791 -421.681567357153 -0.000000001775 -421.681567357165 -0.000000000011 -421.681567357178 -0.000000000014 -421.681567357 17 4.197378094100e+02 -1.764930988760e+03 5.351480792449e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13737524. IVT= 49954 IEndB= 49954 NGot= 402653184 MDV= 389849456 LenX= 389849456 LenY= 389839015 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13732323. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.82D-15 1.75D-09 XBig12= 6.30D+01 3.68D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.82D-15 1.75D-09 XBig12= 1.89D+01 1.33D+00. 54 vectors produced by pass 2 Test12= 3.82D-15 1.75D-09 XBig12= 4.77D-02 2.40D-02. 54 vectors produced by pass 3 Test12= 3.82D-15 1.75D-09 XBig12= 1.60D-05 6.41D-04. 25 vectors produced by pass 4 Test12= 3.82D-15 1.75D-09 XBig12= 1.18D-09 3.72D-06. 3 vectors produced by pass 5 Test12= 3.82D-15 1.75D-09 XBig12= 5.84D-14 3.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 244 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.047 1.006 56.822 -4.211 2.256 56.479 101.883 -0.238 93.657 -9.303 13.396 108.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT295.500S 2017-04-22T07:44:52.000+02:00 -18.80331 -18.75674 -18.75527 -10.02411 -9.95716 -9.94610 -9.91088 -9.89235 -1.00307 -0.92635 -0.92221 -0.72304 -0.66996 -0.63045 -0.54633 -0.49833 -0.46762 -0.44626 -0.41954 -0.40849 -0.38468 -0.38235 -0.36821 -0.35742 -0.33437 -0.32233 -0.31685 -0.29907 -0.27505 -0.25301 -0.22409 -0.21813 -0.03947 0.04257 0.04773 0.09010 0.10013 0.11476 0.12316 0.13475 0.14197 0.16559 0.17114 0.17782 0.18289 0.18620 0.20140 0.21255 0.23242 0.23829 0.25404 0.27120 0.28452 0.29402 0.31667 0.32860 0.33483 0.36421 0.37664 0.42293 0.42913 0.43877 0.49327 0.50483 0.51733 0.63718 0.65743 0.66061 0.71328 0.74973 0.75780 0.81172 0.84399 0.86322 0.87605 0.88711 0.92962 0.94901 1.00248 1.03799 1.04090 1.05291 1.06456 1.07496 1.10063 1.12871 1.19270 1.25105 1.39749 1.64736 1.65917 1.71101 22.38360 22.50579 22.50988 22.62381 22.64777 41.48886 41.50147 41.54781 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C H H H H H H H H H H -0.458973 -0.264232 -0.250791 -0.028379 -0.492630 -0.697536 0.276769 -0.504615 0.222063 0.225651 0.259350 0.231602 0.213165 0.210567 0.341827 0.232653 0.238463 0.245047 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O C C C C C -0.117146 -0.264232 -0.250791 0.193684 -0.007630 -0.042202 0.276769 0.211547 0.00000 -3.49840736e-01 -3.13994874e-01 1.89925960e-02 8.00471460e+01 1.00620384e+00 5.68216034e+01 -4.21097782e+00 2.25621041e+00 5.64794936e+01 -11.7033 -0.0003 -0.0003 0.0008 5.1647 10.4080 39.1981 67.2789 84.0268 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 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 38.9004 67.2634 83.9671 129.6933 186.3567 237.6638 258.0108 275.0988 308.7044 368.7832 436.8934 453.6678 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