Gaussian 09 GINC-KIMIK2068 CBGUSER 000088600 EM64L-G09RevD.01 16-Jun-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 136.0618 0 1 AuxInfo=1/0/N:8,10,5,6,7,9,2,3,4,1/CRV:4.3,5.3,6.3,7.1,8.1,9.1/rA:18OO1O1O1CC3C3CC3CHHHHHHHH/rB:;;;;s2s5;s3s5;s6;s1s4s7;s1;s5;s5;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18749.inp" -scrdir="/scratch/" chk=000088600.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 000088600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 12 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 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 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 3 4 5 5 5 5 6 7 8 8 8 10 10 10 9 10 6 7 9 6 7 11 12 8 9 13 14 15 16 17 18 1.3455 1.4303 1.2299 1.2215 1.2157 1.5147 1.5075 1.0949 1.0952 1.5071 1.5024 1.0927 1.0928 1.0936 1.0943 1.0933 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 6 7 7 11 2 2 5 3 3 5 6 6 6 13 13 14 1 1 4 1 1 1 16 16 17 1 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 7 11 12 11 12 12 5 8 8 5 9 9 13 14 15 14 15 15 4 7 7 16 17 18 17 18 18 115.1565 116.0738 107.3159 107.6989 108.2842 107.7425 109.6279 123.0243 120.862 116.0944 126.3417 117.0393 116.6117 109.5746 109.5967 109.7298 110.2212 108.9779 108.7233 129.9123 108.8568 121.1842 110.2786 108.1426 110.2666 108.7154 110.6525 108.7186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 7 7 11 11 12 12 6 6 11 11 12 12 2 2 2 5 5 5 3 3 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 4 7 16 17 18 2 8 2 8 2 8 3 9 3 9 3 9 13 14 15 13 14 15 1 4 1 4 -0.0095 177.4798 -61.2183 -179.9714 61.2785 -0.6877 -179.0995 -121.9137 59.6745 120.1279 -58.284 -2.1769 178.8432 118.531 -60.4489 -122.9691 58.051 -115.9013 123.0346 3.7159 62.5475 -58.5166 -177.8353 -117.7409 60.0082 61.3366 -120.9143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 108 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= 2926 NPrTT= 15112 LenC2= 2739 LenP2D= 9713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.43D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00150 0.00350 0.00609 0.01219 0.02350 0.02856 0.03367 0.05268 0.05564 0.06355 0.06835 0.07275 0.09331 0.10013 0.10746 0.13211 0.14901 0.15825 0.16017 0.16053 0.16179 0.16479 0.19426 0.21240 0.22810 0.24860 0.25452 0.26223 0.27907 0.29034 0.30546 0.31523 0.33073 0.33355 0.34244 0.34307 0.34327 0.34392 0.34451 0.34546 0.34731 0.35914 0.41390 0.49462 0.89835 0.91788 0.98585 RFO step: Lambda=-1.60481506D-07. 1 2 3 0.00217357 0.00000440 0.00000000 0.00000256 0.00000117 0.00000117 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 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 2.62751 2.81083 2.36921 2.37103 2.35570 2.94789 2.88279 2.07534 2.08681 2.86670 2.92782 2.08809 2.09315 2.07981 2.08313 2.07488 2.08382 2.01903 1.90979 1.89832 1.88938 1.93826 1.88031 1.94695 2.10202 2.16081 2.02035 2.14585 2.07522 2.06062 1.93194 1.90667 1.92960 1.86359 1.93148 1.89897 2.17422 1.93357 2.17526 1.91476 1.82851 1.91794 1.94381 1.91112 1.94621 -0.00765 -3.13245 -1.06338 3.13148 1.03871 1.80972 -1.32969 -0.31041 2.83337 -2.42874 0.71504 1.38085 -1.70132 -2.80650 0.39451 -0.66958 2.53143 -2.38497 1.85095 -0.23830 0.75435 -1.29292 2.90102 2.78175 -0.34303 -0.41680 2.74160 0.00013 -0.00002 -0.00008 -0.00011 -0.00009 0.00004 -0.00003 0.00000 0.00004 0.00001 0.00006 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00007 0.00003 -0.00006 -0.00005 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00007 -0.00005 -0.00002 0.00004 0.00001 -0.00002 -0.00004 0.00000 0.00001 -0.00002 0.00005 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00021 -0.00006 -0.00006 -0.00005 -0.00015 -0.00004 0.00000 -0.00005 0.00004 0.00010 0.00030 -0.00014 0.00008 0.00007 0.00001 0.00002 0.00000 -0.00014 -0.00017 0.00015 -0.00005 -0.00008 0.00007 0.00008 -0.00006 0.00000 0.00006 -0.00006 -0.00023 0.00029 0.00047 -0.00051 -0.00018 0.00026 0.00021 -0.00025 -0.00008 0.00006 0.00003 -0.00001 0.00000 0.00011 -0.00010 0.00001 -0.00001 0.00009 -0.00001 -0.00139 -0.00127 -0.00132 0.00125 0.00043 0.00137 0.00054 0.00121 0.00039 -0.00090 -0.00101 -0.00089 -0.00099 -0.00079 -0.00090 -0.00363 -0.00392 -0.00317 -0.00278 -0.00307 -0.00232 0.00329 0.00319 0.00340 0.00330 0.00031 0.00006 -0.00007 -0.00009 -0.00007 0.00008 -0.00013 0.00003 0.00008 0.00003 0.00017 -0.00002 0.00003 -0.00007 0.00001 0.00000 -0.00001 -0.00002 0.00044 0.00032 -0.00048 -0.00008 0.00013 -0.00032 0.00022 0.00000 -0.00022 0.00040 -0.00013 -0.00026 0.00012 -0.00004 0.00006 -0.00029 0.00015 -0.00001 0.00000 0.00003 -0.00003 -0.00004 0.00000 -0.00007 0.00005 -0.00004 0.00011 -0.00029 -0.00031 -0.00112 -0.00115 -0.00124 0.00114 0.00130 0.00077 0.00094 0.00126 0.00143 -0.00199 -0.00201 -0.00136 -0.00139 -0.00173 -0.00175 -0.00134 -0.00103 -0.00103 -0.00151 -0.00120 -0.00120 0.00076 0.00074 0.00080 0.00079 0.00052 0.00000 -0.00013 -0.00014 -0.00022 0.00005 -0.00013 -0.00002 0.00011 0.00013 0.00047 -0.00016 0.00011 -0.00001 0.00002 0.00001 0.00000 -0.00016 0.00027 0.00046 -0.00053 -0.00017 0.00020 -0.00024 0.00016 0.00001 -0.00016 0.00034 -0.00036 0.00003 0.00058 -0.00055 -0.00012 -0.00002 0.00036 -0.00026 -0.00008 0.00009 -0.00001 -0.00005 0.00000 0.00003 -0.00005 -0.00003 0.00010 -0.00020 -0.00032 -0.00250 -0.00241 -0.00255 0.00239 0.00173 0.00214 0.00148 0.00248 0.00182 -0.00289 -0.00302 -0.00225 -0.00238 -0.00252 -0.00265 -0.00498 -0.00495 -0.00420 -0.00430 -0.00427 -0.00352 0.00406 0.00394 0.00421 0.00409 2.62803 2.81083 2.36908 2.37089 2.35548 2.94794 2.88266 2.07532 2.08692 2.86683 2.92829 2.08793 2.09326 2.07980 2.08316 2.07489 2.08382 2.01887 1.91006 1.89878 1.88885 1.93809 1.88052 1.94671 2.10218 2.16082 2.02019 2.14619 2.07486 2.06065 1.93252 1.90611 1.92948 1.86356 1.93184 1.89871 2.17414 1.93366 2.17526 1.91472 1.82850 1.91797 1.94376 1.91109 1.94631 -0.00785 -3.13277 -1.06588 3.12907 1.03616 1.81210 -1.32796 -0.30827 2.83485 -2.42626 0.71686 1.37795 -1.70434 -2.80875 0.39213 -0.67210 2.52878 -2.38995 1.84599 -0.24251 0.75006 -1.29719 2.89750 2.78581 -0.33910 -0.41259 2.74569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000035 0.006706 0.002173 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.079345e-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 3 4 5 5 5 5 6 7 8 8 8 10 10 10 9 10 6 7 9 6 7 11 12 8 9 13 14 15 16 17 18 1.3904 1.4874 1.2537 1.2547 1.2466 1.56 1.5255 1.0982 1.1043 1.517 1.5493 1.105 1.1076 1.1006 1.1023 1.098 1.1027 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 6 6 6 7 7 11 2 2 5 3 3 5 6 6 6 13 13 14 1 1 4 1 1 1 16 16 17 1 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 7 11 12 11 12 12 5 8 8 5 9 9 13 14 15 14 15 15 4 7 7 16 17 18 17 18 18 115.6821 109.4231 108.7656 108.2535 111.0542 107.734 111.5519 120.4369 123.8054 115.7576 122.9483 118.9013 118.0648 110.6921 109.244 110.5579 106.7757 110.6657 108.8032 124.5736 110.7853 124.6335 109.7079 104.7658 109.8899 111.3722 109.4991 111.5096 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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|-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 10 10 9 9 9 7 7 11 11 12 12 6 6 11 11 12 12 2 2 2 5 5 5 3 3 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 9 9 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 4 7 16 17 18 2 8 2 8 2 8 3 9 3 9 3 9 13 14 15 13 14 15 1 4 1 -0.4383 -179.4761 -60.927 179.4208 59.514 103.6891 -76.1854 -17.7853 162.3402 -139.1566 40.9689 79.1166 -97.4786 -160.8008 22.604 -38.3643 145.0405 -136.6486 106.0516 -13.6537 43.2212 -74.0786 166.2161 159.3827 -19.6543 -23.8807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.0618 AuxInfo=1/0/N:8,10,5,6,7,9,2,3,4,1/CRV:4.3,5.3,6.3,7.1,8.1,9.1/rA:18OO1O1O1CC3C3CC3CHHHHHHHH/rB:;;;;s2s5;s3s5;s6;s1s4s7;s1;s5;s5;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.940021 0.000000 3.210596 2.680965 0.000000 2.321085 5.118495 2.890588 0.000000 2.935480 2.416083 2.438695 3.495576 0.000000 4.343374 1.229872 2.921843 4.786826 1.514706 0.000000 2.318278 2.865851 1.221546 2.372104 1.507496 2.564005 0.000000 5.357777 2.384426 4.420645 6.001435 2.563943 1.507082 3.923899 0.000000 1.345499 4.362766 2.327690 1.215733 2.561047 3.925696 1.502436 5.124723 0.000000 1.430343 6.360494 4.459362 2.757447 4.291536 5.742594 3.650340 6.683918 2.343598 0.000000 2.644800 3.098367 3.107427 3.916951 1.094879 2.116676 2.122957 2.786254 2.806820 3.950119 0.000000 3.286508 3.093859 3.123013 3.458548 1.095199 2.121899 2.116190 2.781831 2.780468 4.459703 1.789919 0.000000 5.619493 3.065050 4.858232 6.028129 2.840389 2.137477 4.237478 1.092718 5.290565 6.858250 3.188348 2.616197 0.000000 5.228932 3.103542 4.854097 6.275963 2.810410 2.137823 4.226631 1.092807 5.275181 6.491296 2.587830 3.128407 1.792693 0.000000 6.303948 2.508200 4.976356 6.874207 3.488984 2.140092 4.702110 1.093587 6.019768 7.667653 3.758697 3.776605 1.779659 1.776907 0.000000 2.080457 6.782584 4.560341 2.763668 4.938680 6.333743 4.002394 7.422536 2.646683 1.094287 4.724802 5.177813 7.644245 7.306591 8.354463 0.000000 2.053094 6.877987 5.195518 3.825559 4.805029 6.196319 4.369098 7.002796 3.252988 1.093342 4.229432 5.049534 7.240933 6.642579 7.983900 1.777823 0.000000 2.080288 6.754030 4.954091 2.764208 4.527191 6.036775 4.030449 6.874891 2.646925 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85933 0.95136 0.86169 1.08859 1.15147 1.21782 0.25285 0.30578 0.40386 1.13253 0.85914 0.98115 0.85408 1.33475 1.09781 0.94396 0.40217 0.23303 0.31380 1.13255 0.85908 0.98624 0.85490 1.35567 1.07421 0.93920 0.39947 0.20843 0.29430 1.13251 0.85915 0.98053 0.84071 1.23770 1.10957 1.04221 0.35172 0.32775 0.29603 1.17414 0.81410 0.72975 0.64267 0.88935 0.92009 0.93195 0.08620 0.16244 0.20845 1.17462 0.81394 0.79520 0.30972 0.91585 0.85872 0.69200 0.05173 0.02117 0.14038 1.17454 0.81377 0.79634 0.33696 0.92740 0.86065 0.70997 0.07524 0.04632 0.13363 1.17417 0.81425 0.72966 0.69969 0.91942 0.91234 0.92737 0.19854 0.18652 0.20331 1.17448 0.81383 0.80706 0.23144 0.93103 0.78929 0.78919 0.08124 0.10833 0.12729 1.17427 0.81435 0.75121 0.66212 0.71005 0.97216 0.98973 0.05513 0.20123 0.19286 0.50358 0.21911 0.50594 0.23458 0.50884 0.25695 0.50950 0.26049 0.50775 0.22632 0.51264 0.23503 0.51497 0.24128 0.51374 0.24102 1.5348 -6.5604 0.7995 6.7848 -51.9553 -62.3438 -58.1165 0.9544 -7.5791 0.2779 5.5166 -4.8719 -0.6446 0.9544 -7.5791 0.2779 38.2081 4.3872 -1.4546 5.9296 -35.4823 -7.5939 -3.9227 1.1603 -1.2459 -6.7451 -1687.8352 -410.2602 -142.1426 -27.6564 -50.1600 -20.4108 14.3899 7.2836 -2.8929 -365.7902 -331.5686 -90.5628 1.0886 -3.5300 -8.3693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:8,10,5,6,7,9,2,3,4,1/CRV:4.3,5.3,6.3,7.1,8.1,9.1/rA:18OO1O1O1CC3C3CC3CHHHHHHHH/rB:;;;;s2s5;s3s5;s6;s1s4s7;s1;s5;s5;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.901083 0.000000 3.547846 4.200185 0.000000 2.335462 4.773738 2.887942 0.000000 2.814583 2.446802 2.446114 3.776404 0.000000 3.779770 1.253732 3.181620 4.435302 1.559955 0.000000 2.421290 3.358151 1.254697 2.479861 1.525508 2.518600 0.000000 5.062918 2.447332 3.325090 5.229794 2.606043 1.516990 3.229781 0.000000 1.390421 3.895716 2.419451 1.246582 2.636581 3.499650 1.549337 4.479229 0.000000 1.487428 4.994122 4.820085 2.760368 4.283330 5.102626 3.802596 6.417386 2.436860 0.000000 2.319155 2.569699 3.312093 3.943683 1.098220 2.177567 2.176465 3.503297 2.710979 3.695046 0.000000 3.680487 3.231094 2.636589 4.575190 1.104291 2.175329 2.138431 2.717044 3.470545 5.161713 1.821138 0.000000 5.056008 3.241260 2.579535 4.812660 2.758574 2.169515 2.879085 1.104970 4.214921 6.416396 3.811040 2.783311 0.000000 5.689869 3.071759 3.910774 6.087593 2.968981 2.153082 3.853836 1.107648 5.228580 7.106811 3.806596 2.689914 1.776049 0.000000 5.738279 2.612671 4.160030 5.764113 3.537162 2.164511 4.075548 1.100586 5.143763 6.985076 4.327993 3.783821 1.814006 1.795557 0.000000 2.129197 4.922349 5.126217 2.754585 4.684520 5.202611 4.155722 6.481125 2.728285 1.102346 4.196774 5.676754 6.506269 7.287700 6.890129 0.000000 2.061670 5.248911 5.594421 3.821968 4.645695 5.477604 4.480914 6.896113 3.312741 1.097979 3.837922 5.468210 7.029092 7.484796 7.476709 1.817385 0.000000 2.131774 5.905584 4.976948 2.732868 4.884690 5.857107 4.147185 7.065781 2.721036 1.102712 4.407771 5.655415 6.914263 7.750500 7.692016 1.800732 1.819174 0.000000 2.0679244 0.8333118 0.6761331 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= 115 115 115 115 115 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 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 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= 2926 NPrTT= 15112 LenC2= 2774 LenP2D= 9864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.38D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -533.341926949598 -533.410674206247 -0.068747256649 -533.550184320387 -0.139510114141 -532.962840657426 0.587343662961 -533.589596183896 -0.626755526469 -533.638163187107 -0.048567003211 -533.641984101449 -0.003820914343 -533.642518455561 -0.000534354112 -533.642565595012 -0.000047139451 -533.642569087231 -0.000003492219 -533.642592682634 -0.000023595403 -533.642592114136 0.000000568499 -533.642592799419 -0.000000685283 -533.642592800969 -0.000000001551 -533.642592804191 -0.000000003221 -533.642592804674 -0.000000000484 -533.642592804687 -0.000000000013 -533.642592804699 -0.000000000012 -533.642592805 18 5.321190926283e+02 -2.291704769568e+03 7.057277528108e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24047770. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.03818771e-01 -2.58105999e+00 3.14534365e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.005344029 -0.017921772 -0.013540621 -0.014873934 0.031106522 -0.014092274 -0.009024934 0.042057579 -0.016537502 0.040318601 0.020103110 0.029648898 -0.003286341 0.002946175 -0.001783612 -0.002117702 -0.011330779 0.008285535 -0.003762808 -0.022013554 0.001725285 -0.002002302 -0.000850399 -0.002696178 -0.039797238 -0.001027662 -0.006279409 0.027944006 -0.013184504 -0.003707072 0.006176271 -0.009469962 0.001425307 0.003354322 -0.008721763 0.006996395 0.000158097 -0.006185585 0.007670660 0.001073093 -0.010254418 -0.000171480 -0.004131689 0.002032107 -0.000802500 0.004798111 0.004782387 0.001459240 -0.003009193 -0.003220612 -0.003743069 0.003527669 0.001153128 0.006142397 0.042057579 0.014212774 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -533.668616167262 -533.668748912721 -0.000132745459 -533.668746428006 0.000002484715 -533.668749869109 -0.000003441103 -533.668783830179 -0.000033961069 -533.668783843264 -0.000000013085 -533.668783911001 -0.000000067737 -533.668783917472 -0.000000006471 -533.668783935244 -0.000000017772 -533.668783935565 -0.000000000322 -533.668783935644 -0.000000000079 -533.668783935651 -0.000000000007 -533.668783936 12 5.313182605874e+02 -2.287512463004e+03 7.041033776131e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24049462. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 -18.836270 -18.797262 -18.788767 -18.781378 -10.052630 -10.031020 -10.019087 -9.969198 -9.933251 -9.912926 -1.036930 -0.991974 -0.977616 -0.957393 -0.739978 -0.698507 -0.670012 -0.599938 -0.514463 -0.502360 -0.471000 -0.452391 -0.436686 -0.432753 -0.415553 -0.409788 -0.393442 -0.390918 -0.381575 -0.362749 -0.353909 -0.345208 -0.332657 -0.329940 -0.283280 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1.472217 1.645916 1.779422 1.423208 1.879783 1.983508 1.893424 2.314546 2.500773 2.394056 2.351922 2.220101 2.129186 2.363746 2.112352 1.348415 1.325298 1.257310 1.453669 1.183997 1.201520 1.368467 2.078321 1.115164 1.489251 1.364309 1.377281 1.482422 1.946028 1.562166 1.221645 1.526014 1.706021 1.474557 1.561708 1.536087 1.713177 1.885369 2.494503 2.124181 2.150872 1.742326 2.466950 1.926345 1.842427 2.163361 2.981507 2.620046 3.105935 2.616198 2.290041 2.580798 2.571528 2.541838 2.688720 2.572118 2.471435 2.644772 2.690108 2.691822 2.651534 2.733237 2.812735 2.976170 2.931002 2.891775 2.648742 2.573875 2.664369 2.621085 2.625051 2.679831 2.769694 2.731496 2.828256 5.085917 5.073635 5.171823 5.331576 57.420446 57.406276 57.391116 57.387037 57.379579 57.396825 105.849489 105.846775 105.843865 105.841845 5.313182605874D+02 PT1522.600S 2017-06-16T02:00:11.000+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 O C C C C C C H H H H H H H H -0.225083 -0.152426 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0.16981 0.22433 -0.19467 0.00475 0.12783 -0.05851 -0.03526 0.38919 -0.31848 0.30711 -0.05018 0.22104 -0.09577 0.18017 -0.68489 -0.89710 -0.83421 -0.52004 0.64617 -0.26836 0.08356 -0.21383 -1.31792 -1.30391 -0.54062 -0.97544 -0.51835 0.01821 -0.10111 0.36705 0.06943 0.14583 0.40178 0.07796 0.31965 0.01231 -0.03843 -0.17138 0.00747 0.00950 -0.01689 0.05465 0.01154 -0.01092 -0.01389 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85926 0.95461 0.88609 1.06624 1.16354 1.18012 0.27152 0.35316 0.39693 1.13257 0.85911 0.98289 0.85542 1.27575 1.00430 1.07812 0.42110 0.35278 0.21580 1.13259 0.85907 0.98472 0.86287 1.21050 1.14306 0.99751 0.37736 0.30832 0.27395 1.13258 0.85909 0.98366 0.85412 1.20345 1.08705 1.07133 0.37924 0.24320 0.37818 1.17423 0.81413 0.72969 0.69595 0.90509 0.88229 0.91919 0.14596 0.13562 0.15387 1.17474 0.81394 0.80008 0.34861 0.87030 0.69464 0.85262 0.05406 0.14153 0.02443 1.17468 0.81383 0.79711 0.38516 0.84206 0.84266 0.75741 0.09531 0.06148 0.11001 1.17418 0.81432 0.72781 0.70666 0.87842 0.91907 0.94665 0.14934 0.19620 0.24000 1.17464 0.81391 0.80743 0.28188 0.86159 0.81694 0.76283 0.07931 0.06483 0.15216 1.17438 0.81432 0.75369 0.67742 0.72432 0.98695 0.91566 0.08210 0.19802 0.17002 0.50295 0.20279 0.50308 0.25104 0.50122 0.22239 0.50090 0.25688 0.50518 0.23771 0.50858 0.23733 0.51204 0.24725 0.50847 0.24289 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C H H H H H H H H -0.263898 -0.177845 -0.149945 -0.191889 -0.556018 0.225043 0.120293 -0.752652 0.184464 -0.496862 0.294258 0.245877 0.276395 0.242221 0.257117 0.254087 0.240711 0.248643 0.00000 2.57300541e-01 -1.17626426e+00 8.09143019e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6540 -2.9898 0.2057 3.0674 -43.4129 -61.9985 -65.2385 -4.1182 -6.7984 -7.2683 13.4704 -5.1152 -8.3552 -4.1182 -6.7984 -7.2683 15.6731 63.6409 -23.9383 -6.8274 7.2177 -11.9830 15.2490 24.7385 -5.8290 11.0692 -1246.6896 -381.0949 -406.6663 -103.8061 -19.9788 -85.9528 -69.5969 8.7909 -86.9340 -305.2884 -304.8080 -134.9447 -27.6340 -12.5412 -33.6180 0 -533.6687839 8.97E-9 5.443E-5 10.0148992,-3.8029896,-6.2119096,-3.0617887,-5.0544736,-5.4038242 C01 [X(C6H8O4)] 0.2573005 -1.1762643 0.0809143 @ 0.000090174 -0.000078240 -0.000094682 -0.000032320 -0.000010200 0.000079431 0.000075638 -0.000038248 -0.000085975 -0.000035645 -0.000082465 0.000012601 0.000078217 0.000080556 -0.000030054 -0.000021797 0.000008232 -0.000107031 -0.000142053 0.000000708 0.000124490 0.000020929 0.000028616 -0.000024376 0.000025515 0.000170313 0.000046972 -0.000028353 -0.000018160 0.000022748 0.000026329 0.000004990 0.000028300 -0.000040689 -0.000053185 -0.000006308 -0.000032696 -0.000027965 0.000015025 -0.000004071 -0.000005489 0.000030964 0.000013281 -0.000007054 0.000007643 0.000002274 0.000008019 -0.000010126 0.000005182 0.000003276 -0.000004925 0.000000086 0.000016298 -0.000004697 136.0618 AuxInfo=1/0/N:8,10,5,6,7,9,2,3,4,1/CRV:4.3,5.3,6.3,7.1,8.1,9.1/rA:18OO1O1O1CC3C3CC3CHHHHHHHH/rB:;;;;s2s5;s3s5;s6;s1s4s7;s1;s5;s5;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000088600 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.0618 0 1 AuxInfo=1/0/N:8,10,5,6,7,9,2,3,4,1/CRV:4.3,5.3,6.3,7.1,8.1,9.1/rA:18OO1O1O1CC3C3CC3CHHHHHHHH/rB:;;;;s2s5;s3s5;s6;s1s4s7;s1;s5;s5;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19778.inp" -scrdir="/scratch/" chk=000088600-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 000088600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 12 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 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 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| 0.000161 0.000064 0.063780 0.029192 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.356131e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 518.4220505134 116 272 116 38 38 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 0 136.0618 AuxInfo=1/0/N:8,10,5,6,7,9,2,3,4,1/CRV:4.3,5.3,6.3,7.1,8.1,9.1/rA:18OO1O1O1CC3C3CC3CHHHHHHHH/rB:;;;;s2s5;s3s5;s6;s1s4s7;s1;s5;s5;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.901082 0.000000 3.547846 4.200184 0.000000 2.335461 4.773737 2.887942 0.000000 2.814583 2.446802 2.446114 3.776404 0.000000 3.779769 1.253731 3.181621 4.435302 1.559955 0.000000 2.421290 3.358151 1.254697 2.479861 1.525508 2.518600 0.000000 5.062918 2.447332 3.325090 5.229794 2.606043 1.516991 3.229781 0.000000 1.390420 3.895715 2.419451 1.246582 2.636581 3.499650 1.549338 4.479229 0.000000 1.487428 4.994122 4.820086 2.760367 4.283330 5.102626 3.802596 6.417386 2.436860 0.000000 2.319155 2.569698 3.312092 3.943683 1.098220 2.177566 2.176465 3.503297 2.710979 3.695046 0.000000 3.680487 3.231094 2.636588 4.575190 1.104290 2.175329 2.138431 2.717044 3.470545 5.161713 1.821137 0.000000 5.056008 3.241260 2.579535 4.812660 2.758574 2.169516 2.879085 1.104970 4.214921 6.416396 3.811040 2.783311 0.000000 5.689868 3.071760 3.910774 6.087593 2.968980 2.153082 3.853835 1.107649 5.228580 7.106811 3.806595 2.689914 1.776049 0.000000 5.738279 2.612671 4.160029 5.764112 3.537162 2.164511 4.075548 1.100585 5.143763 6.985076 4.327993 3.783821 1.814006 1.795557 0.000000 2.129197 4.922348 5.126218 2.754584 4.684520 5.202610 4.155722 6.481125 2.728285 1.102346 4.196774 5.676753 6.506269 7.287700 6.890128 0.000000 2.061670 5.248911 5.594421 3.821967 4.645695 5.477603 4.480914 6.896113 3.312740 1.097979 3.837923 5.468209 7.029092 7.484796 7.476708 1.817385 0.000000 2.131774 5.905584 4.976949 2.732868 4.884691 5.857107 4.147186 7.065781 2.721037 1.102712 4.407771 5.655415 6.914263 7.750501 7.692016 1.800733 1.819174 0.000000 C6H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:8,10,5,6,7,9,2,3,4,1/CRV:4.3,5.3,6.3,7.1,8.1,9.1/rA:18OO1O1O1CC3C3CC3CHHHHHHHH/rB:;;;;s2s5;s3s5;s6;s1s4s7;s1;s5;s5;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 2.0679244 0.8333118 0.6761331 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= 2926 NPrTT= 15112 LenC2= 2774 LenP2D= 9864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.38D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -533.371888029645 -533.428519483099 -0.056631453454 -533.552524941924 -0.124005458826 -532.682903083636 0.869621858289 -533.581656907108 -0.898753823472 -533.642159472163 -0.060502565055 -533.666202926347 -0.024043454183 -533.668542205652 -0.002339279305 -533.668686762288 -0.000144556636 -533.668701120445 -0.000014358157 -533.668789067390 -0.000087946945 -533.668788925653 0.000000141737 -533.668789147874 -0.000000222221 -533.668789180029 -0.000000032155 -533.668789184311 -0.000000004282 -533.668789185468 -0.000000001157 -533.668789185574 -0.000000000106 -533.668789185585 -0.000000000011 -533.668789185584 0.000000000001 -533.668789186 19 5.313182174223e+02 -2.287512435623e+03 7.041033785015e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24049654. IVT= 60538 IEndB= 60538 NGot= 402653184 MDV= 379564356 LenX= 379564356 LenY= 379550459 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= 6786 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= 402652884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24041737. 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= 6786 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= 5.20D-15 1.75D-09 XBig12= 2.15D+02 6.67D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.20D-15 1.75D-09 XBig12= 1.17D+02 1.57D+00. 54 vectors produced by pass 2 Test12= 5.20D-15 1.75D-09 XBig12= 2.93D-01 7.53D-02. 54 vectors produced by pass 3 Test12= 5.20D-15 1.75D-09 XBig12= 1.17D-04 1.30D-03. 36 vectors produced by pass 4 Test12= 5.20D-15 1.75D-09 XBig12= 1.05D-08 2.35D-05. 4 vectors produced by pass 5 Test12= 5.20D-15 1.75D-09 XBig12= 1.04D-12 1.21D-07. 1 vectors produced by pass 6 Test12= 5.20D-15 1.75D-09 XBig12= 2.30D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 257 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.272 -2.060 83.905 -0.468 -0.291 58.683 130.015 2.424 199.550 -6.418 -2.927 109.110 (Enter /mnt/data/applications/G09/g09/l716.exe) PT384.700S 2017-06-16T02:01:52.000+02:00 -18.83626 -18.79727 -18.78877 -18.78138 -10.05263 -10.03102 -10.01909 -9.96920 -9.93325 -9.91293 -1.03693 -0.99198 -0.97762 -0.95739 -0.73998 -0.69851 -0.67001 -0.59994 -0.51446 -0.50236 -0.47100 -0.45239 -0.43668 -0.43275 -0.41555 -0.40979 -0.39344 -0.39092 -0.38158 -0.36275 -0.35391 -0.34521 -0.33266 -0.32994 -0.28328 -0.26192 -0.23635 -0.22220 -0.13711 -0.08470 -0.02322 0.02176 0.07455 0.08648 0.11027 0.11376 0.12272 0.13430 0.13809 0.13980 0.15630 0.16599 0.16914 0.19233 0.19829 0.20555 0.21836 0.22590 0.24781 0.25894 0.27176 0.27596 0.29339 0.30868 0.32501 0.35121 0.36276 0.38197 0.39328 0.41964 0.44559 0.45738 0.47507 0.49005 0.49267 0.50709 0.57669 0.62216 0.66813 0.68359 0.70139 0.72455 0.72857 0.76150 0.78505 0.81038 0.81323 0.83180 0.85105 0.87288 0.94008 0.95134 0.98098 1.01402 1.03614 1.05706 1.07118 1.08901 1.12491 1.14475 1.18216 1.31910 1.59631 1.61462 1.65547 1.69822 22.29270 22.42414 22.48378 22.52481 22.58902 22.60851 41.46744 41.48900 41.50850 41.51497 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 O C C C C C C H H H H H H H H -0.263903 -0.177851 -0.149919 -0.191919 -0.555894 0.225112 0.120159 -0.752723 0.184517 -0.496880 0.294256 0.245833 0.276404 0.242234 0.257133 0.254077 0.240727 0.248638 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O C C C C C C -0.263903 -0.177851 -0.149919 -0.191919 -0.015805 0.225112 0.120159 0.023048 0.184517 0.246561 0.00000 1.03882732e-01 -6.86165593e-01 9.87162550e-01 9.42717157e+01 -2.05970094e+00 8.39045163e+01 -4.68013012e-01 -2.91007687e-01 5.86833109e+01 -0.0003 0.0002 0.0004 5.0716 5.5566 9.9259 25.7364 29.7597 53.7259 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 25.4888 29.7140 53.6831 98.6100 140.1532 142.3837 161.8178 186.4140 287.7757 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