Gaussian 09 GINC-KIMIK2124 CBGUSER 000035422 EM64L-G09RevD.01 5-May-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 206.1332999999999 0 1 AuxInfo=1/0/N:16,7,8,9,12,13,14,6,11,5,10,15,4,2,3,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:31OOO1NC3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s5;s1;s2s6;s7s10;s8s10;s9;s3s4s14;s1;s6;s6;s7;s8;s9;s4;s11;s11;s12;s13;s14;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30205.inp" -scrdir="/scratch/" chk=000035422.chk nprocshared=8 mem=31GB #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 000035422 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 16 16 16 10 16 11 28 15 6 15 22 7 8 9 11 17 18 12 19 13 20 14 21 12 13 23 24 25 26 15 27 29 30 31 1.3609 1.4269 1.4215 0.9725 1.2267 1.4459 1.3846 1.016 1.3853 1.3854 1.4736 1.5204 1.0948 1.0945 1.3948 1.0853 1.3949 1.0869 1.3411 1.0875 1.3949 1.3949 1.0938 1.0947 1.0867 1.0847 1.4908 1.0838 1.0953 1.0952 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 11 6 6 15 7 7 8 4 4 4 11 11 17 5 5 12 5 5 13 5 5 14 1 1 12 2 2 2 6 6 23 7 7 10 8 8 10 9 9 15 3 3 4 1 1 1 29 29 30 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 28 15 22 22 8 9 9 11 17 18 17 18 18 12 19 19 13 20 20 14 21 21 12 13 13 6 23 24 23 24 24 10 25 25 10 26 26 15 27 27 4 14 14 29 30 31 30 31 31 117.0793 107.4712 123.0652 117.134 119.8006 121.3671 119.3543 119.2786 110.6705 106.599 109.5268 110.5152 110.4133 109.0279 119.3215 123.2376 117.4265 119.3202 121.4893 119.1904 124.5711 115.2342 120.192 119.9782 120.0256 119.9962 108.7439 108.278 108.5712 110.5689 111.9526 108.6381 120.001 119.7009 120.2974 119.994 116.1775 123.8285 119.9189 122.9781 117.0855 125.6821 122.5252 111.7927 111.5594 111.5562 107.1695 112.2667 106.9673 106.967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 16 16 10 10 10 28 28 28 15 15 15 22 22 22 6 6 22 22 8 8 9 9 7 7 9 9 7 7 8 8 4 4 4 17 17 17 18 18 18 5 5 19 19 5 5 20 20 5 5 21 21 1 1 13 13 1 1 12 12 9 9 27 27 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 10 10 16 16 16 11 11 11 6 6 6 6 6 6 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 12 13 29 30 31 6 23 24 11 17 18 11 17 18 3 14 3 14 12 19 12 19 13 20 13 20 14 21 14 21 2 23 24 2 23 24 2 23 24 10 25 10 25 10 26 10 26 15 27 15 27 7 25 7 25 8 26 8 26 3 4 3 4 -179.9986 0.0003 63.2321 -63.2197 -179.9927 60.8154 -178.9989 -61.222 -90.0023 149.7778 31.9585 89.8256 -30.3944 -148.2137 0.0134 179.9832 -179.81 0.1598 0.0086 -178.5748 179.9897 1.4062 -0.0025 -179.9094 -179.9835 0.1096 20.0081 -160.5786 -160.0105 19.4028 -60.7437 -179.4999 59.2156 57.1074 -61.6488 177.0667 177.8171 59.061 -62.2235 -0.0158 -179.7026 178.6494 -1.0375 0.0035 -179.9817 179.9126 -0.0727 179.5625 1.1329 0.1766 -178.253 -179.9841 -0.2992 0.017 179.7019 179.9903 -0.0256 -0.0108 179.9733 0.599 -179.372 179.1194 -0.8516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 186 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 6665 LenP2D= 21756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.95D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00370 0.00502 0.00884 0.01223 0.01337 0.01375 0.01887 0.01902 0.01910 0.01988 0.02113 0.02155 0.02160 0.02165 0.02184 0.02188 0.02211 0.02222 0.02253 0.02863 0.04379 0.04917 0.05195 0.05623 0.05924 0.09451 0.10140 0.10715 0.11601 0.12834 0.13930 0.14441 0.15726 0.15931 0.15994 0.16000 0.16000 0.16004 0.16005 0.16051 0.16213 0.16261 0.21105 0.21928 0.22004 0.22062 0.22174 0.22621 0.22984 0.23902 0.24422 0.25089 0.25198 0.25405 0.29938 0.31146 0.33416 0.34180 0.34210 0.34254 0.34273 0.34305 0.34409 0.34439 0.35142 0.35181 0.35206 0.35315 0.35477 0.35793 0.35963 0.38859 0.39825 0.42373 0.42728 0.43658 0.45011 0.46373 0.46699 0.47985 0.48186 0.50308 0.53115 0.55341 0.57206 0.87107 RFO step: Lambda=-4.49971026D-08. 1 2 0.00129062 0.00000090 0.00000064 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.64258 2.77157 2.77927 1.87284 2.40972 2.78520 2.63918 1.92876 2.70163 2.68777 2.76794 2.91462 2.08691 2.09067 2.64586 2.07008 2.66391 2.07262 2.58624 2.07991 2.68712 2.67886 2.08363 2.09245 2.06777 2.06699 2.81134 2.07612 2.09197 2.09204 2.07772 2.05502 1.88285 2.11721 2.07733 2.08232 2.05174 2.15656 2.07489 1.96162 1.88764 1.89835 1.91001 1.89990 1.90567 2.11669 2.09274 2.07375 2.12896 2.07493 2.07929 2.23491 2.03794 2.01034 2.01078 2.17832 2.09408 1.95265 1.83430 1.94590 1.91421 1.91116 1.90377 2.09498 2.12214 2.06606 2.07991 2.08747 2.11581 2.09805 2.12363 2.06151 2.11160 2.16413 2.00745 1.94071 1.94123 1.83388 1.91477 1.91605 1.91572 -3.13661 0.00458 1.06349 -1.07610 3.13535 1.17703 -3.02998 -0.96983 -1.41904 2.75369 0.68599 1.84411 -0.26634 -2.33404 0.05116 -3.09258 3.07085 -0.07289 0.00171 -3.13958 -3.13927 0.00262 -0.00189 3.14084 3.13912 -0.00133 0.00842 -3.13428 -3.13256 0.00792 -1.09360 -3.12186 1.07283 1.00395 -1.02431 -3.11280 3.08545 1.05718 -1.03131 -0.00006 3.14156 3.14125 -0.00032 0.00039 -3.14082 3.14085 -0.00037 -3.14064 -0.00096 0.00205 -3.14145 3.13970 -0.00191 -0.00150 3.14007 -3.13984 0.00137 0.00133 -3.14064 -0.00268 3.14113 3.14075 0.00138 0.00000 0.00008 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00017 0.00002 -0.00001 0.00011 0.00001 -0.00005 0.00001 0.00002 -0.00003 0.00004 0.00004 -0.00002 0.00002 -0.00004 -0.00004 0.00000 -0.00001 0.00005 -0.00001 -0.00003 -0.00005 -0.00001 -0.00006 0.00000 -0.00002 -0.00012 -0.00002 -0.00004 -0.00005 0.00000 -0.00012 -0.00015 0.00011 -0.00014 -0.00008 0.00004 -0.00002 -0.00002 -0.00015 -0.00009 0.00014 -0.00001 0.00012 -0.00001 -0.00002 -0.00003 0.00005 -0.00003 -0.00006 0.00009 0.00008 0.00005 -0.00014 -0.00004 -0.00002 0.00007 -0.00012 -0.00003 -0.00006 0.00003 0.00007 0.00011 -0.00003 0.00011 -0.00008 -0.00002 -0.00003 0.00005 0.00000 -0.00002 0.00003 -0.00004 -0.00003 0.00008 -0.00007 -0.00006 -0.00010 0.00019 0.00001 0.00002 -0.00028 -0.00023 -0.00003 -0.00019 -0.00012 -0.00151 -0.00155 -0.00147 0.00028 0.00045 0.00043 0.00133 0.00150 0.00149 0.00016 0.00011 -0.00090 -0.00095 0.00033 0.00059 0.00032 0.00058 -0.00039 -0.00028 -0.00039 -0.00027 0.00191 0.00168 0.00190 0.00167 0.00072 0.00081 0.00061 0.00050 0.00059 0.00039 0.00056 0.00065 0.00045 -0.00003 0.00007 -0.00029 -0.00019 0.00015 0.00002 0.00004 -0.00010 -0.00014 0.00006 0.00009 0.00029 -0.00017 -0.00027 -0.00022 -0.00032 0.00011 0.00025 0.00016 0.00030 -0.00012 -0.00006 -0.00030 -0.00025 0.00001 0.00015 0.00004 0.00004 -0.00001 0.00006 -0.00003 0.00001 -0.00004 -0.00002 -0.00007 -0.00002 0.00000 -0.00003 0.00002 0.00002 0.00004 -0.00001 -0.00005 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00007 0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00005 -0.00011 -0.00004 0.00003 0.00004 -0.00006 0.00002 -0.00010 0.00006 -0.00001 0.00003 -0.00003 0.00006 -0.00004 0.00004 0.00000 -0.00001 0.00005 -0.00004 -0.00003 -0.00003 0.00005 -0.00001 0.00005 -0.00004 -0.00008 0.00015 -0.00007 0.00009 -0.00007 0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00007 0.00006 -0.00003 0.00004 -0.00001 -0.00004 0.00003 0.00001 -0.00004 -0.00007 -0.00003 0.00009 0.00001 0.00003 -0.00007 -0.00010 0.00012 0.00008 0.00009 -0.00078 -0.00063 -0.00057 -0.00021 -0.00022 -0.00032 0.00087 0.00086 0.00076 0.00068 0.00056 -0.00041 -0.00053 -0.00016 -0.00015 -0.00008 -0.00007 0.00019 0.00011 0.00012 0.00004 -0.00033 -0.00054 -0.00026 -0.00047 0.00028 0.00009 0.00008 0.00031 0.00012 0.00011 0.00038 0.00019 0.00018 0.00006 0.00004 0.00006 0.00003 -0.00014 -0.00012 -0.00005 -0.00003 -0.00003 0.00009 0.00018 0.00030 -0.00003 -0.00001 0.00000 0.00002 0.00007 0.00005 0.00004 0.00002 -0.00011 0.00002 -0.00022 -0.00009 0.00005 0.00032 0.00006 0.00003 0.00010 0.00006 -0.00008 0.00002 -0.00001 -0.00006 -0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00002 -0.00006 -0.00001 -0.00005 0.00000 -0.00002 -0.00005 -0.00001 -0.00007 -0.00007 0.00000 -0.00011 -0.00010 0.00000 -0.00018 -0.00005 0.00008 -0.00008 0.00000 -0.00025 -0.00003 0.00013 0.00002 0.00009 0.00005 -0.00006 0.00001 0.00005 -0.00004 -0.00001 0.00005 0.00006 0.00003 -0.00008 -0.00006 0.00003 0.00003 -0.00020 0.00012 -0.00013 0.00012 0.00000 0.00012 0.00001 0.00008 -0.00009 -0.00002 -0.00010 0.00012 -0.00003 0.00001 0.00002 -0.00009 -0.00001 0.00009 -0.00012 -0.00013 -0.00013 0.00028 0.00002 0.00005 -0.00035 -0.00033 0.00009 -0.00011 -0.00003 -0.00229 -0.00218 -0.00204 0.00007 0.00023 0.00011 0.00221 0.00236 0.00225 0.00085 0.00067 -0.00131 -0.00148 0.00017 0.00044 0.00024 0.00051 -0.00020 -0.00017 -0.00026 -0.00023 0.00158 0.00113 0.00165 0.00120 0.00100 0.00090 0.00069 0.00081 0.00071 0.00050 0.00094 0.00084 0.00063 0.00003 0.00011 -0.00023 -0.00016 0.00002 -0.00010 -0.00001 -0.00013 -0.00016 0.00015 0.00028 0.00059 -0.00020 -0.00028 -0.00022 -0.00030 0.00018 0.00029 0.00020 0.00031 -0.00022 -0.00004 -0.00052 -0.00034 2.64263 2.77188 2.77932 1.87286 2.40982 2.78526 2.63910 1.92878 2.70162 2.68771 2.76791 2.91463 2.08689 2.09065 2.64583 2.07006 2.66395 2.07261 2.58624 2.07992 2.68714 2.67880 2.08362 2.09240 2.06776 2.06697 2.81130 2.07611 2.09190 2.09196 2.07772 2.05491 1.88275 2.11721 2.07715 2.08227 2.05182 2.15647 2.07489 1.96137 1.88762 1.89848 1.91003 1.89999 1.90572 2.11663 2.09276 2.07380 2.12892 2.07492 2.07934 2.23496 2.03797 2.01026 2.01072 2.17835 2.09412 1.95244 1.83442 1.94577 1.91433 1.91115 1.90388 2.09499 2.12222 2.06597 2.07989 2.08737 2.11593 2.09801 2.12364 2.06153 2.11151 2.16413 2.00754 1.94059 1.94110 1.83375 1.91506 1.91607 1.91577 -3.13696 0.00425 1.06357 -1.07620 3.13532 1.17474 -3.03216 -0.97187 -1.41897 2.75392 0.68610 1.84631 -0.26398 -2.33180 0.05201 -3.09192 3.06955 -0.07437 0.00189 -3.13914 -3.13903 0.00313 -0.00209 3.14067 3.13886 -0.00156 0.01000 -3.13315 -3.13091 0.00912 -1.09260 -3.12096 1.07352 1.00476 -1.02360 -3.11230 3.08638 1.05802 -1.03068 -0.00002 -3.14151 3.14101 -0.00048 0.00041 -3.14092 3.14083 -0.00050 -3.14080 -0.00081 0.00233 -3.14086 3.13950 -0.00219 -0.00173 3.13977 -3.13966 0.00167 0.00153 -3.14033 -0.00291 3.14109 3.14023 0.00104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000011 0.005544 0.001291 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.444132e-07 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 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 16 16 16 10 16 11 28 15 6 15 22 7 8 9 11 17 18 12 19 13 20 14 21 12 13 23 24 25 26 15 27 29 30 31 1.3984 1.4666 1.4707 0.9911 1.2752 1.4739 1.3966 1.0207 1.4296 1.4223 1.4647 1.5423 1.1043 1.1063 1.4001 1.0954 1.4097 1.0968 1.3686 1.1006 1.422 1.4176 1.1026 1.1073 1.0942 1.0938 1.4877 1.0986 1.107 1.1071 1.0995 -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|-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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 11 6 6 15 7 7 8 4 4 4 11 11 17 5 5 12 5 5 13 5 5 14 1 1 12 2 2 2 6 6 23 7 7 10 8 8 10 9 9 15 3 3 4 1 1 1 29 29 30 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 28 15 22 22 8 9 9 11 17 18 17 18 18 12 19 19 13 20 20 14 21 21 12 13 13 6 23 24 23 24 24 10 25 25 10 26 26 15 27 27 4 14 14 29 30 31 30 31 31 117.744 107.8792 121.307 119.0221 119.308 117.5559 123.5616 118.8825 112.3925 108.154 108.7676 109.4357 108.8564 109.1871 121.2774 119.9054 118.8172 121.9807 118.8846 119.1347 128.0506 116.7654 115.1839 115.2092 124.8086 119.9822 111.8783 105.0976 111.4917 109.6761 109.5012 109.0778 120.0337 121.5896 118.3767 119.17 119.603 121.227 120.2093 121.6748 118.1158 120.9858 123.9958 115.0183 111.1944 111.2242 105.0737 109.7085 109.7818 109.7627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 16 16 10 10 10 28 28 28 15 15 15 22 22 22 6 6 22 22 8 8 9 9 7 7 9 9 7 7 8 8 4 4 4 17 17 17 18 18 18 5 5 19 19 5 5 20 20 5 5 21 21 1 1 13 13 1 1 12 12 9 9 27 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 10 10 16 16 16 11 11 11 6 6 6 6 6 6 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 12 13 29 30 31 6 23 24 11 17 18 11 17 18 3 14 3 14 12 19 12 19 13 20 13 20 14 21 14 21 2 23 24 2 23 24 2 23 24 10 25 10 25 10 26 10 26 15 27 15 27 7 25 7 25 8 26 8 26 3 4 3 -179.7144 0.2624 60.9334 -61.6557 179.6424 67.4391 -173.6049 -55.5669 -81.3052 157.7751 39.3044 105.6595 -15.2602 -133.7309 2.9313 -177.192 175.947 -4.1763 0.0983 -179.8849 -179.8669 0.1499 -0.1084 179.9569 179.8585 -0.0762 0.4826 -179.5812 -179.4822 0.454 -62.6586 -178.8694 61.4688 57.522 -58.6888 -178.3505 176.783 60.5722 -59.0896 -0.0032 -180.0018 179.9802 -0.0185 0.0226 -179.9557 179.9572 -0.0212 -179.9456 -0.0548 0.1173 -179.9918 179.8917 -0.1096 -0.0862 179.9125 -179.8993 0.0787 0.0764 -179.9456 -0.1538 179.9737 179.9515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:16,7,8,9,12,13,14,6,11,5,10,15,4,2,3,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:31OOO1NC3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s5;s1;s2s6;s7s10;s8s10;s9;s3s4s14;s1;s6;s6;s7;s8;s9;s4;s11;s11;s12;s13;s14;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.671810 0.000000 8.426087 4.451245 0.000000 8.756074 2.837268 2.324513 0.000000 4.131527 7.047398 4.295173 4.873625 0.000000 10.189567 2.391888 2.897021 1.445910 6.248385 0.000000 3.658157 7.281856 5.141468 5.151276 1.385312 6.588462 0.000000 3.658613 8.101152 5.094221 6.048057 1.385378 7.360988 2.415845 0.000000 5.605112 5.918306 2.822210 3.625173 1.473585 4.919267 2.468186 2.467290 0.000000 1.360872 9.432113 7.065332 7.447811 2.770655 8.872382 2.415961 2.416008 4.244240 0.000000 10.809288 1.421492 3.548158 2.440117 6.909163 1.520372 7.339682 7.907425 5.599422 9.503116 0.000000 2.386392 8.531155 6.500043 6.517306 2.399354 7.959530 1.394770 2.789658 3.747048 1.394929 8.676096 0.000000 2.386981 9.240555 6.462862 7.247165 2.399508 8.610092 2.789729 1.394900 3.746584 1.394950 9.161585 2.416059 0.000000 6.461592 4.747613 2.386162 2.381653 2.492576 3.765030 2.942980 3.697074 1.341145 5.126041 4.518634 4.328307 4.872694 0.000000 7.913612 3.873243 1.226694 1.384615 3.848235 2.488452 4.422403 4.898472 2.452672 6.565468 3.296497 5.811660 6.181810 1.490793 0.000000 1.426875 11.633631 9.150652 9.746649 4.947325 11.153863 4.793225 4.103824 6.382590 2.378201 11.704162 3.670751 2.709159 7.395802 8.786541 0.000000 10.660546 2.633963 3.855801 2.047842 6.864622 1.094796 7.015040 8.069346 5.626806 9.379082 2.162586 8.351321 9.254827 4.386510 3.297249 11.713163 0.000000 10.503573 3.344871 2.616092 2.084826 6.455556 1.094496 6.934850 7.485502 5.044865 9.162054 2.161077 8.327289 8.791316 4.066098 2.640048 11.402788 1.782646 0.000000 4.509790 6.728005 5.015836 4.588589 2.178334 6.016805 1.085307 3.415730 2.728792 3.381333 6.859217 2.125506 3.874084 2.696854 4.112121 5.746962 6.304191 6.443052 0.000000 4.530139 8.201983 4.895153 6.218948 2.161894 7.419239 3.406213 1.086932 2.697716 3.395520 7.873854 3.876512 2.146177 4.002251 4.954341 4.717744 8.232023 7.435472 4.327890 0.000000 6.147585 6.263596 2.516670 4.005346 2.172685 5.108433 3.392816 2.649980 1.087522 4.809157 5.730702 4.555362 4.032753 2.109114 2.655084 6.734771 5.934887 5.030295 3.765033 2.441582 0.000000 8.479315 2.891973 3.211447 1.015998 4.862437 2.112554 4.873039 6.133530 3.833646 7.227431 2.969163 6.173543 7.210366 2.494174 2.085111 9.565965 2.284557 2.939965 4.161285 6.466691 4.447809 0.000000 11.889172 2.047482 4.340280 3.388478 7.954818 2.162478 8.401616 8.935407 6.610397 10.576707 1.093757 9.747757 10.211612 5.550836 4.250614 12.775951 2.517775 2.499668 7.902132 8.854117 6.666617 3.916757 0.000000 10.495525 2.051899 3.132497 2.721903 6.562317 2.180459 7.168940 7.416079 5.234248 9.180763 1.094731 8.492220 8.702036 4.340575 3.127430 11.284054 3.084345 2.540640 6.843887 7.262369 5.225856 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13221 0.85947 0.94008 0.87960 1.00267 1.21206 1.25807 0.15612 0.37592 0.41539 1.13228 0.85956 0.94350 0.89022 1.07076 1.07047 1.32739 0.28520 0.32657 0.52354 1.13243 0.85927 0.96998 0.83449 1.30588 1.06108 1.04603 0.44013 0.21336 0.37665 1.15914 0.83114 0.82397 0.70254 0.97066 0.97917 1.17346 0.11305 0.15364 0.50430 1.17428 0.81392 0.75745 0.37287 0.91775 0.89869 0.83209 -0.12083 -0.20835 0.05896 1.17425 0.81424 0.73772 0.59550 0.77483 0.97808 0.91792 0.05407 0.24165 0.10469 1.17433 0.81399 0.75300 0.53517 0.93092 0.89318 0.81492 0.11648 0.12671 0.20439 1.17434 0.81395 0.75097 0.56326 0.92493 0.90491 0.80534 0.10727 0.18907 0.20124 1.17442 0.81389 0.76160 0.53589 0.92499 0.95790 0.72368 0.00094 0.14370 0.21168 1.17439 0.81399 0.78038 0.25596 0.79463 0.91849 0.85622 -0.04850 -0.00486 0.10806 1.17435 0.81427 0.74974 0.56927 0.96876 0.75489 0.89425 0.21889 0.05842 0.11346 1.17430 0.81406 0.74807 0.53699 0.91856 0.90747 0.82359 0.04920 0.19659 0.21478 1.17426 0.81406 0.74628 0.52370 0.93855 0.89174 0.83503 0.09163 0.12860 0.24655 1.17432 0.81398 0.74925 0.55164 0.91277 0.92585 0.80446 0.07291 0.12645 0.27453 1.17447 0.81407 0.79061 0.18565 0.91096 0.86054 0.74985 0.09962 0.03409 0.14933 1.17427 0.81430 0.74884 0.68023 0.85909 0.89054 0.91899 0.16446 0.15802 0.15629 0.51683 0.25187 0.51174 0.24784 0.52111 0.24004 0.51930 0.23433 0.51473 0.21753 0.50045 0.19564 0.52002 0.25771 0.51963 0.25468 0.51559 0.23057 0.51979 0.22629 0.52341 0.26855 0.49862 0.17046 0.51629 0.25798 0.51634 0.25757 0.51608 0.23125 3.8431 -1.0649 -0.2529 3.9959 -86.1108 -97.9400 -96.1793 8.1589 14.5622 7.1181 7.2992 -4.5300 -2.7693 8.1589 14.5622 7.1181 189.4397 -5.9322 -4.3740 36.1782 77.7114 -11.8792 12.6755 2.2209 -6.8434 -12.5089 -7657.6983 -593.3640 -332.4030 -210.2404 517.6638 -7.8386 14.3884 4.9713 -5.4583 -1685.3544 -1484.5870 -146.3411 126.7356 24.6955 -30.8447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:16,7,8,9,12,13,14,6,11,5,10,15,4,2,3,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:31OOO1NC3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s5;s1;s2s6;s7s10;s8s10;s9;s3s4s14;s1;s6;s6;s7;s8;s9;s4;s11;s11;s12;s13;s14;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.211608 0.000000 8.595137 4.322786 0.000000 9.037732 3.007266 2.325991 0.000000 4.248901 7.307486 4.352511 4.980341 0.000000 10.467200 2.496482 2.824464 1.473864 6.338877 0.000000 3.677861 7.670133 5.338352 5.398576 1.429642 6.851343 0.000000 3.753265 8.431822 5.124838 6.177789 1.422306 7.447763 2.438889 0.000000 5.713516 6.078022 2.892026 3.694592 1.464730 4.971459 2.550416 2.486144 0.000000 1.398396 9.920661 7.197080 7.703437 2.854093 9.116270 2.444442 2.438191 4.317922 0.000000 11.124466 1.470724 3.329772 2.506605 6.999868 1.542348 7.578727 8.029019 5.626484 9.771833 0.000000 2.381463 8.996459 6.682942 6.790760 2.466313 8.247754 1.400126 2.815276 3.826459 1.421964 8.959546 0.000000 2.495653 9.669294 6.524083 7.441016 2.476688 8.764208 2.831201 1.409681 3.796775 1.417593 9.357250 2.458910 0.000000 6.654843 4.951364 2.441460 2.433328 2.547457 3.819346 3.100714 3.790548 1.368578 5.297543 4.585703 4.498005 5.014154 0.000000 8.084828 3.940108 1.275170 1.396594 3.881892 2.502385 4.583356 4.946440 2.476924 6.708090 3.272772 5.977109 6.273668 1.487698 0.000000 1.466650 12.276339 9.391937 10.108038 5.161686 11.494997 4.895403 4.301873 6.587922 2.452774 12.105242 3.728121 2.893482 7.682490 9.042353 0.000000 11.051045 2.731646 3.854639 2.099077 7.043521 1.104347 7.389588 8.235004 5.754012 9.736435 2.175305 8.763081 9.502869 4.504242 3.363547 12.153173 0.000000 10.669460 3.435777 2.580128 2.108426 6.476483 1.106333 7.147233 7.461299 5.058129 9.296391 2.169282 8.540297 8.817906 4.082855 2.667836 11.612898 1.801842 0.000000 4.534936 7.065296 5.247570 4.842441 2.192138 6.315076 1.095439 3.438494 2.798696 3.430527 7.092686 2.153817 3.926543 2.829245 4.284014 5.848957 6.729426 6.729028 0.000000 4.653440 8.459212 4.836400 6.274029 2.175539 7.407677 3.434148 1.096786 2.679038 3.429695 7.912193 3.912061 2.166943 4.046890 4.937152 4.958725 8.283428 7.296627 4.349073 0.000000 6.276916 6.231311 2.488053 3.979698 2.192912 5.036610 3.506127 2.660400 1.100642 4.888055 5.580667 4.659113 4.069155 2.089586 2.601653 6.957033 5.943193 4.935579 3.880988 2.381332 0.000000 8.842141 3.274487 3.231799 1.020655 5.022762 2.161859 5.164308 6.339057 3.932514 7.568557 3.170707 6.512520 7.495928 2.567823 2.094692 10.012923 2.332630 2.931187 4.435224 6.603827 4.460351 0.000000 12.193127 2.055123 4.138304 3.448187 8.036198 2.177103 8.646012 9.031029 6.634873 10.832228 1.102607 10.033158 10.380068 5.615975 4.240681 13.156168 2.498388 2.502816 8.157517 8.855144 6.513037 4.085400 0.000000 10.732486 2.140639 2.792694 2.775911 6.585570 2.178328 7.324428 7.477506 5.195948 9.366228 1.107274 8.685936 8.827325 4.365405 3.051875 11.617344 3.089167 2.492728 6.984594 7.252534 4.986950 3.604331 1.799972 0.000000 2.555582 9.462632 7.508783 7.339076 3.466077 8.811279 2.182366 3.909175 4.728572 2.167546 9.548634 1.094215 3.438545 5.198120 6.684359 4.019648 9.223020 9.185215 2.501483 5.005931 5.640483 6.924091 10.625693 9.367270 0.000000 2.791037 10.534778 7.218377 8.344957 3.458690 9.614710 3.924903 2.169559 4.655537 2.194015 10.161803 3.458372 1.093804 5.944199 7.112818 2.594688 10.401526 9.598364 5.020288 2.484003 4.730398 8.471176 11.159057 9.558331 4.349807 0.000000 6.545870 5.023288 3.390481 2.612953 2.856632 4.085965 2.868463 4.252389 2.158484 5.274178 4.917306 4.230304 5.285976 1.098637 2.227269 7.721993 4.545415 4.545436 2.229555 4.738088 3.091169 2.298033 5.960390 4.898282 4.727266 6.307066 0.000000 10.334635 0.991063 4.058134 2.711822 6.539304 2.724609 6.836591 7.683814 5.399071 9.068342 2.010031 8.131583 8.871346 4.293054 3.505479 11.414388 3.090845 3.716332 6.232439 7.783177 5.651235 2.862427 2.875963 2.368002 8.579289 9.755673 4.298181 0.000000 2.133199 12.140058 9.292462 10.146059 5.209635 11.501425 5.123245 4.224420 6.573478 2.774068 11.981835 4.094730 2.876899 7.726436 9.028511 1.107021 12.227976 11.627338 6.118126 4.749080 6.842793 10.120513 13.029549 11.415146 4.515563 2.387755 7.854585 11.270441 0.000000 2.133596 12.492245 9.305884 10.162754 5.220121 11.508392 5.132273 4.233621 6.585605 2.779626 12.195192 4.101344 2.883804 7.741350 9.043387 1.107058 12.179301 11.524106 6.127015 4.758262 6.853166 10.126698 13.214474 11.694923 4.520135 2.391732 7.870784 11.677875 1.810431 0.000000 2.049060 13.174107 10.421560 11.029528 6.137601 12.440248 5.712070 5.366015 7.585234 3.326225 13.063545 4.430048 3.964519 8.621113 10.015556 1.099481 13.058306 12.593806 6.583763 6.054214 8.009632 10.872459 14.125727 12.607352 4.479482 3.688712 8.574939 12.291961 1.805053 1.804872 0.000000 1.9807523 0.1411576 0.1366070 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= 182 182 182 182 182 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 6571 LenP2D= 21392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.52D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -745.400623095737 -745.366521201758 0.034101893979 -745.591194748369 -0.224673546611 -745.663233912819 -0.072039164450 -745.704819515012 -0.041585602192 -745.707296334067 -0.002476819056 -745.707459816863 -0.000163482796 -745.707548670163 -0.000088853300 -745.707552785838 -0.000004115675 -745.707565456147 -0.000012670308 -745.707565073417 0.000000382730 -745.707565730004 -0.000000656587 -745.707565747508 -0.000000017504 -745.707565763909 -0.000000016400 -745.707565765065 -0.000000001157 -745.707565765131 -0.000000000066 -745.707565765150 -0.000000000018 -745.707565765 17 7.432878592051e+02 -3.742437234552e+03 1.252914618869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242997. IVT= 129572 IEndB= 129572 NGot= 4160749568 MDV= 3995990412 LenX= 3995990412 LenY= 3995953871 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51197989e+00 -4.18946149e-01 -9.94936326e-02 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014585326 -0.028060714 -0.012932535 -0.017347607 -0.028988114 0.011535480 -0.022994590 0.055780309 0.007340993 -0.000707689 -0.003010278 -0.000467517 -0.048236552 0.014575695 -0.001421368 -0.004967057 0.009096484 -0.005788509 0.020952558 -0.021560963 -0.007469414 0.014340080 0.006600682 0.003551091 0.027383761 0.003251727 0.003978881 -0.000512550 0.012094768 0.007411026 -0.005234003 0.013309055 -0.003036680 -0.003986905 -0.016537912 -0.009528504 -0.007917144 0.020559668 0.010579909 -0.021751721 0.000844301 -0.001780965 0.030576672 -0.051680951 -0.007065329 0.020811896 -0.000286966 0.003904100 -0.008081630 -0.002939949 -0.002389614 0.000011427 0.006447255 -0.003032371 -0.006301600 -0.000180311 -0.002004775 -0.003955209 0.004525299 0.001520593 -0.007569649 0.006249317 0.002136702 0.004927272 -0.001576974 -0.003010653 -0.005924538 -0.001523174 0.000558214 0.003146945 0.012505705 0.000797052 0.004680147 -0.004016930 -0.001719325 0.006900838 -0.000435785 0.001252857 0.004013415 -0.008874801 -0.001042402 0.015586781 -0.004932303 0.003779654 -0.003190583 0.005206052 0.006714594 -0.001789830 0.008918723 0.000114665 0.002551738 -0.005358917 -0.002485852 0.055780309 0.013922961 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.730579389192 -745.730601709580 -0.000022320388 -745.730600747524 0.000000962056 -745.730601898943 -0.000001151418 -745.730601918550 -0.000000019607 -745.730601929866 -0.000000011317 -745.730601930312 -0.000000000446 -745.730601930327 -0.000000000014 -745.730601930334 -0.000000000007 -745.730601930 9 7.421166284112e+02 -3.701235361508e+03 1.233168166217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242997. IVT= 129572 IEndB= 129572 NGot= 4160749568 MDV= 3995990412 LenX= 3995990412 LenY= 3995953871 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13233 0.85936 0.94634 0.90019 0.97317 1.18381 1.27134 0.16810 0.37682 0.44743 1.13237 0.85949 0.94769 0.90714 1.08707 1.02345 1.32083 0.33169 0.31004 0.53021 1.13251 0.85921 0.97095 0.85925 1.29653 1.03338 1.04897 0.45426 0.25793 0.37482 1.15919 0.83113 0.82310 0.72272 0.95844 1.00923 1.13336 0.12386 0.21680 0.43719 1.17434 0.81397 0.75489 0.41628 0.90958 0.89054 0.81340 -0.12205 -0.26186 0.11386 1.17432 0.81427 0.73716 0.60447 0.76857 0.95693 0.91163 0.06043 0.21313 0.12071 1.17439 0.81402 0.75244 0.55503 0.92785 0.89690 0.78416 0.10860 0.12152 0.22006 1.17441 0.81397 0.75274 0.57793 0.91779 0.90577 0.77782 0.09274 0.16366 0.22001 1.17444 0.81392 0.76091 0.54728 0.91792 0.92049 0.75361 -0.02187 0.17357 0.20552 1.17449 0.81401 0.77881 0.31862 0.77273 0.92157 0.82746 -0.05163 -0.02752 0.14657 1.17443 0.81429 0.74745 0.59221 0.96121 0.72777 0.89079 0.21547 0.06036 0.13032 1.17435 0.81407 0.74927 0.55246 0.91507 0.90687 0.80539 0.04384 0.17380 0.22578 1.17431 0.81411 0.74445 0.54079 0.92946 0.88898 0.82193 0.08047 0.11751 0.25366 1.17434 0.81401 0.74576 0.56092 0.90139 0.90082 0.82164 0.07089 0.15322 0.25438 1.17455 0.81408 0.78985 0.22567 0.89834 0.82903 0.75813 0.07648 0.04976 0.14084 1.17435 0.81432 0.74875 0.68909 0.82787 0.87358 0.93374 0.14806 0.15496 0.17205 0.51305 0.26588 0.50687 0.25631 0.51747 0.25609 0.51486 0.24865 0.50855 0.22400 0.49734 0.20314 0.51625 0.26418 0.51209 0.25217 0.51121 0.23636 0.51515 0.24083 0.51626 0.27854 0.48904 0.17365 0.51136 0.26361 0.51135 0.26362 0.51265 0.23871 Mulliken charges: 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 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.258905 -0.449988 -0.287808 -0.415031 0.497038 -0.361617 -0.354956 -0.396856 -0.245789 0.324896 -0.314314 -0.360887 -0.365668 -0.397368 0.243271 -0.536772 0.221077 0.236823 0.226440 0.236492 0.267448 0.299512 0.219573 0.235738 0.252422 0.244022 0.205196 0.337307 0.225036 0.225027 0.248640 0.00000 1.83847960e+00 -3.43496963e-01 -4.72444726e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6729 -0.8731 -1.2008 4.9031 -86.9629 -95.7388 -96.0811 7.9851 16.0042 5.8012 5.9647 -2.8112 -3.1535 7.9851 16.0042 5.8012 264.1008 0.2940 -15.4676 32.6651 95.1004 -32.5918 3.2761 2.0008 -11.0185 -5.4693 -8390.6515 -551.2031 -302.3257 -282.4074 554.6838 -25.3763 -15.9635 6.0906 -29.4781 -1743.7242 -1575.4879 -134.1841 104.5998 22.4558 -15.1711 0 -745.7306019 5.166E-9 2.299E-5 4.4345957,-2.0900494,-2.3445463,5.9367349,11.8987222,4.313018 C01 [X(C12H15N1O3)] 1.8384796 -0.343497 -0.4724447 @ -0.000046595 -0.000066747 -0.000019335 0.000016605 -0.000005408 0.000023989 -0.000011446 0.000019634 0.000007804 0.000029621 -0.000000581 0.000076553 0.000046273 0.000012182 0.000005871 -0.000014700 0.000000506 -0.000033563 -0.000024310 -0.000002979 0.000007198 -0.000036431 0.000005992 0.000000375 -0.000010314 -0.000007722 -0.000022496 -0.000009585 0.000025339 0.000007995 -0.000018686 0.000034313 -0.000007175 -0.000005738 0.000001788 0.000001318 0.000035264 -0.000032548 -0.000008442 0.000015218 0.000000760 0.000004037 -0.000009655 -0.000033018 -0.000047113 0.000055735 0.000105926 0.000047407 0.000002324 -0.000000572 0.000003845 0.000006225 -0.000010161 0.000001303 0.000004880 0.000001240 0.000004183 0.000001446 -0.000001983 -0.000008293 -0.000003027 -0.000000971 0.000001556 -0.000005080 -0.000001364 -0.000018029 -0.000001445 0.000003201 -0.000005137 -0.000002869 -0.000005711 -0.000004130 0.000005912 -0.000000238 0.000007399 -0.000013581 0.000011219 -0.000007753 -0.000002117 -0.000004058 0.000011291 0.000005386 -0.000005068 -0.000010324 -0.000001531 -0.000015972 -0.000012469 -0.000002967 -0.000022651 -0.000008864 -0.000004809 -0.000004349 0.000001001 206.1332999999999 AuxInfo=1/0/N:16,7,8,9,12,13,14,6,11,5,10,15,4,2,3,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:31OOO1NC3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s5;s1;s2s6;s7s10;s8s10;s9;s3s4s14;s1;s6;s6;s7;s8;s9;s4;s11;s11;s12;s13;s14;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000035422 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:16,7,8,9,12,13,14,6,11,5,10,15,4,2,3,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:31OOO1NC3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s5;s1;s2s6;s7s10;s8s10;s9;s3s4s14;s1;s6;s6;s7;s8;s9;s4;s11;s11;s12;s13;s14;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31387.inp" -scrdir="/scratch/" chk=000035422-Freq.chk nprocshared=8 mem=31GB #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 000035422 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000046 0.031346 0.009512 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.631346e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 980.2199837672 190 444 190 59 59 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 31 31 31 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 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:16,7,8,9,12,13,14,6,11,5,10,15,4,2,3,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:31OOO1NC3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s5;s1;s2s6;s7s10;s8s10;s9;s3s4s14;s1;s6;s6;s7;s8;s9;s4;s11;s11;s12;s13;s14;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.211608 0.000000 8.595136 4.322786 0.000000 9.037732 3.007266 2.325991 0.000000 4.248901 7.307486 4.352511 4.980341 0.000000 10.467200 2.496482 2.824465 1.473865 6.338878 0.000000 3.677861 7.670134 5.338352 5.398576 1.429642 6.851344 0.000000 3.753265 8.431822 5.124838 6.177788 1.422306 7.447763 2.438889 0.000000 5.713516 6.078022 2.892025 3.694591 1.464730 4.971459 2.550416 2.486145 0.000000 1.398396 9.920661 7.197079 7.703436 2.854092 9.116270 2.444442 2.438191 4.317922 0.000000 11.124466 1.470724 3.329772 2.506606 6.999868 1.542348 7.578727 8.029019 5.626483 9.771833 0.000000 2.381463 8.996459 6.682941 6.790759 2.466312 8.247754 1.400126 2.815275 3.826459 1.421964 8.959546 0.000000 2.495654 9.669294 6.524082 7.441015 2.476688 8.764208 2.831202 1.409681 3.796775 1.417594 9.357250 2.458909 0.000000 6.654842 4.951364 2.441459 2.433328 2.547457 3.819347 3.100714 3.790547 1.368577 5.297542 4.585703 4.498004 5.014154 0.000000 8.084827 3.940108 1.275169 1.396594 3.881892 2.502386 4.583356 4.946439 2.476923 6.708090 3.272772 5.977108 6.273668 1.487698 0.000000 1.466650 12.276339 9.391937 10.108038 5.161686 11.494998 4.895403 4.301873 6.587922 2.452774 12.105242 3.728121 2.893482 7.682489 9.042352 0.000000 11.051045 2.731645 3.854639 2.099077 7.043521 1.104346 7.389588 8.235004 5.754011 9.736435 2.175305 8.763080 9.502869 4.504243 3.363547 12.153173 0.000000 10.669460 3.435776 2.580127 2.108427 6.476483 1.106333 7.147233 7.461299 5.058129 9.296391 2.169282 8.540296 8.817906 4.082855 2.667837 11.612898 1.801842 0.000000 4.534936 7.065297 5.247570 4.842441 2.192138 6.315077 1.095439 3.438495 2.798697 3.430527 7.092686 2.153816 3.926543 2.829246 4.284014 5.848956 6.729427 6.729029 0.000000 4.653440 8.459212 4.836399 6.274029 2.175539 7.407677 3.434148 1.096786 2.679038 3.429695 7.912193 3.912061 2.166943 4.046890 4.937152 4.958725 8.283428 7.296627 4.349074 0.000000 6.276916 6.231311 2.488053 3.979697 2.192913 5.036610 3.506127 2.660400 1.100642 4.888055 5.580666 4.659112 4.069155 2.089585 2.601653 6.957033 5.943192 4.935579 3.880989 2.381332 0.000000 8.842141 3.274487 3.231798 1.020655 5.022763 2.161858 5.164308 6.339057 3.932513 7.568557 3.170706 6.512520 7.495928 2.567824 2.094691 10.012924 2.332629 2.931186 4.435224 6.603827 4.460351 0.000000 12.193127 2.055122 4.138304 3.448187 8.036199 2.177103 8.646013 9.031029 6.634873 10.832228 1.102608 10.033158 10.380068 5.615976 4.240682 13.156168 2.498387 2.502817 8.157518 8.855145 6.513037 4.085400 0.000000 10.732486 2.140639 2.792694 2.775912 6.585571 2.178328 7.324429 7.477506 5.195948 9.366228 1.107274 8.685936 8.827326 4.365405 3.051876 11.617345 3.089167 2.492728 6.984595 7.252534 4.986950 3.604331 1.799972 0.000000 2.555582 9.462633 7.508782 7.339075 3.466077 8.811279 2.182365 3.909175 4.728572 2.167546 9.548634 1.094215 3.438545 5.198120 6.684359 4.019648 9.223020 9.185214 2.501483 5.005932 5.640483 6.924092 10.625693 9.367270 0.000000 2.791037 10.534779 7.218377 8.344957 3.458690 9.614711 3.924903 2.169559 4.655538 2.194015 10.161803 3.458371 1.093804 5.944199 7.112818 2.594687 10.401527 9.598364 5.020288 2.484004 4.730399 8.471176 11.159057 9.558332 4.349807 0.000000 6.545870 5.023288 3.390481 2.612952 2.856632 4.085965 2.868463 4.252389 2.158484 5.274178 4.917306 4.230304 5.285976 1.098637 2.227269 7.721993 4.545415 4.545436 2.229556 4.738089 3.091169 2.298034 5.960390 4.898282 4.727266 6.307066 0.000000 10.334635 0.991064 4.058133 2.711822 6.539304 2.724609 6.836591 7.683814 5.399071 9.068342 2.010031 8.131582 8.871346 4.293054 3.505478 11.414388 3.090845 3.716332 6.232439 7.783177 5.651235 2.862427 2.875963 2.368002 8.579289 9.755673 4.298180 0.000000 2.133200 12.140059 9.292462 10.146059 5.209635 11.501426 5.123245 4.224421 6.573478 2.774069 11.981835 4.094731 2.876900 7.726436 9.028511 1.107021 12.227977 11.627338 6.118127 4.749081 6.842794 10.120514 13.029549 11.415147 4.515563 2.387755 7.854586 11.270441 0.000000 2.133596 12.492245 9.305884 10.162754 5.220121 11.508393 5.132273 4.233622 6.585605 2.779627 12.195192 4.101344 2.883804 7.741350 9.043386 1.107057 12.179302 11.524106 6.127015 4.758262 6.853166 10.126699 13.214475 11.694924 4.520135 2.391732 7.870785 11.677874 1.810430 0.000000 2.049061 13.174108 10.421560 11.029528 6.137601 12.440249 5.712070 5.366015 7.585234 3.326226 13.063546 4.430049 3.964520 8.621113 10.015556 1.099482 13.058306 12.593807 6.583763 6.054215 8.009633 10.872460 14.125727 12.607353 4.479483 3.688712 8.574940 12.291961 1.805053 1.804872 0.000000 C12H15NO3 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 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:16,7,8,9,12,13,14,6,11,5,10,15,4,2,3,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:31OOO1NC3CC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s5;s1;s2s6;s7s10;s8s10;s9;s3s4s14;s1;s6;s6;s7;s8;s9;s4;s11;s11;s12;s13;s14;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9807526 0.1411576 0.1366070 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= 8001 NPrTT= 40851 LenC2= 6571 LenP2D= 21392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.52D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -745.441079469005 -745.343257304516 0.097822164489 -745.596599291297 -0.253341986781 -745.681198724299 -0.084599433002 -745.726532840105 -0.045334115806 -745.730163166177 -0.003630326073 -745.730489590195 -0.000326424017 -745.730648173338 -0.000158583143 -745.730656197880 -0.000008024542 -745.730612506515 0.000043691366 -745.730611423483 0.000001083031 -745.730612815032 -0.000001391548 -745.730612807184 0.000000007848 -745.730612853014 -0.000000045829 -745.730612855357 -0.000000002343 -745.730612855424 -0.000000000067 -745.730612855457 -0.000000000032 -745.730612855 17 7.421165573399e+02 -3.701235191261e+03 1.233168037298e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168243313. IVT= 129888 IEndB= 129888 NGot= 4160749568 MDV= 3995990096 LenX= 3995990096 LenY= 3995953555 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 4160749064 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122688. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.05D-15 1.04D-09 XBig12= 9.49D+02 2.78D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.05D-15 1.04D-09 XBig12= 2.59D+02 4.18D+00. 93 vectors produced by pass 2 Test12= 8.05D-15 1.04D-09 XBig12= 9.17D-01 1.00D-01. 93 vectors produced by pass 3 Test12= 8.05D-15 1.04D-09 XBig12= 4.43D-04 2.29D-03. 63 vectors produced by pass 4 Test12= 8.05D-15 1.04D-09 XBig12= 4.85D-08 3.03D-05. 9 vectors produced by pass 5 Test12= 8.05D-15 1.04D-09 XBig12= 5.46D-12 3.15D-07. 2 vectors produced by pass 6 Test12= 8.05D-15 1.04D-09 XBig12= 1.14D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 446 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.185 0.693 133.976 15.916 9.807 81.146 551.673 2.818 289.830 37.631 32.510 124.439 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1008.600S Fri May 5 15:24:16 2017 -18.80677 -18.75319 -18.72431 -14.02806 -9.99716 -9.97903 -9.96156 -9.93701 -9.93349 -9.92330 -9.92033 -9.91979 -9.91886 -9.91842 -9.91591 -9.91098 -0.98244 -0.93766 -0.91940 -0.83847 -0.79152 -0.73208 -0.69706 -0.68931 -0.67169 -0.64420 -0.59202 -0.56709 -0.55725 -0.53085 -0.51514 -0.49097 -0.46816 -0.44852 -0.44478 -0.43314 -0.42430 -0.41758 -0.41001 -0.39523 -0.38781 -0.38136 -0.36482 -0.35496 -0.35038 -0.34854 -0.34346 -0.33480 -0.32544 -0.31441 -0.30409 -0.29065 -0.27158 -0.24846 -0.23999 -0.22750 -0.20749 -0.19858 -0.19372 -0.08858 -0.04982 -0.01240 0.03249 0.03565 0.04228 0.06249 0.08090 0.08341 0.10155 0.10393 0.10582 0.11903 0.12200 0.13651 0.14058 0.14590 0.15175 0.15866 0.16476 0.16989 0.17407 0.18213 0.19105 0.19594 0.21055 0.21309 0.22110 0.23863 0.24683 0.25275 0.26022 0.26807 0.27301 0.28414 0.28795 0.28836 0.29842 0.31055 0.31465 0.32117 0.32878 0.34077 0.34573 0.35009 0.35494 0.35729 0.37232 0.38246 0.38522 0.39356 0.39686 0.40383 0.41397 0.41765 0.42639 0.43036 0.43534 0.45071 0.47436 0.47813 0.49359 0.50062 0.50910 0.54874 0.56048 0.58597 0.58994 0.60059 0.63129 0.65045 0.65837 0.68060 0.70385 0.71275 0.72938 0.76114 0.76954 0.77197 0.78888 0.80535 0.82931 0.84980 0.85596 0.87059 0.88313 0.89896 0.91969 0.93278 0.94395 0.96016 0.98863 0.99690 1.01472 1.03440 1.03507 1.06274 1.07113 1.08329 1.09547 1.11236 1.12136 1.14647 1.15300 1.21137 1.24316 1.26929 1.32693 1.32967 1.40925 1.45102 1.47898 1.62239 1.72036 1.76956 22.26153 22.44936 22.48092 22.50120 22.50780 22.56137 22.58071 22.60341 22.65382 22.71589 22.74579 22.77665 31.49535 41.47796 41.54277 41.57390 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 22 23 24 25 26 27 28 29 30 31 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.258856 -0.450000 -0.287802 -0.414990 0.497028 -0.361798 -0.355047 -0.396815 -0.245735 0.324676 -0.314212 -0.360838 -0.365587 -0.397458 0.243292 -0.536793 0.221106 0.236842 0.226458 0.236498 0.267474 0.299519 0.219568 0.235742 0.252406 0.244047 0.205249 0.337296 0.225049 0.225042 0.248640 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N C C C C C C C C C C C C -0.258856 -0.112704 -0.287802 -0.115471 0.497028 0.096149 -0.128588 -0.160317 0.021739 0.324676 0.141098 -0.108432 -0.121540 -0.192210 0.243292 0.161938 0.00000 1.83376451e+00 -4.58126079e-01 -3.85418283e-01 3.18184512e+02 6.92830894e-01 1.33975980e+02 1.59162220e+01 9.80734529e+00 8.11457115e+01 -5.3254 -4.0259 -0.0008 -0.0003 -0.0001 5.1908 23.7330 31.5229 51.4852 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 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|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 23.0659 31.4865 51.4732 60.1845 72.8350 106.7980 118.5100 160.2203 193.4067 193.6786 206.7823 244.7853 249.4448 283.1857 308.5942 359.3498 375.2644 418.9822 431.4636 472.3027 507.3896 524.4184 533.1647 544.1962 632.9060 682.2614 692.5285 741.7182 747.1055 813.7465 821.5973 834.2018 856.2239 867.5773 869.1830 945.8116 953.5539 966.1376 984.7468 999.5402 1001.9896 1007.4096 1074.6855 1084.8409 1111.8380 1113.9416 1157.4586 1172.5974 1180.5012 1194.4292 1216.3630 1242.6097 1265.4323 1293.2722 1316.3078 1323.6521 1329.2910 1352.5304 1370.9192 1381.5414 1424.9807 1432.6807 1436.2126 1467.3877 1469.0331 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