Gaussian 09 GINC-KIMIK2066 CBGUSER 000107669 EM64L-G09RevD.01 1-Aug-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 178.12649999999996 0 1 AuxInfo=1/0/N:14,13,11,10,8,6,9,7,5,12,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.2/rA:27ONNN2CCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s2;s7s8;s7;s9;s2s3s4;s10;s11s13;s5;s6;s6;s8;s8;s10;s11;s13;s14;s1;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18284.inp" -scrdir="/scratch/" chk=000107669.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 000107669 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 13 13 14 5 24 6 8 12 12 25 26 12 27 6 7 15 16 17 9 10 9 18 19 11 13 20 14 21 14 22 23 1.4268 0.9728 1.4616 1.4628 1.3538 1.3702 1.0145 1.0136 1.3027 1.0259 1.5288 1.508 1.0962 1.0973 1.0963 1.4064 1.4026 1.5106 1.0976 1.0968 1.4029 1.3943 1.0872 1.3946 1.0874 1.3921 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 8 12 12 25 12 1 1 1 6 6 7 2 2 2 5 5 16 5 5 9 2 2 2 9 9 18 7 7 8 7 7 13 9 9 14 2 2 3 10 10 14 11 11 13 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 24 8 12 12 25 26 26 27 6 7 15 7 15 15 5 16 17 16 17 17 9 10 10 9 18 19 18 19 19 8 11 11 13 20 20 14 21 21 3 4 4 14 22 22 13 23 23 107.9866 116.232 121.8034 121.51 120.6827 122.642 116.2885 108.6203 109.159 109.7486 107.26 112.3783 108.3618 109.7904 109.4964 108.5841 111.3739 110.2655 109.8879 107.2001 120.6532 119.7524 119.5756 112.8206 110.2865 109.2422 106.9508 108.7749 108.6621 121.6525 119.326 119.008 120.5083 120.2716 119.22 120.6092 120.2176 119.1732 113.8177 122.911 123.2712 119.9825 119.9875 120.03 119.9884 119.9874 120.0242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 D69 D70 24 24 24 8 8 8 12 12 12 6 6 6 12 12 12 6 6 8 8 25 25 26 26 27 27 1 1 1 7 7 7 15 15 15 1 1 6 6 15 15 5 5 10 10 5 5 9 9 2 2 18 18 19 19 7 7 8 8 7 7 20 20 9 9 21 21 10 10 22 22 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 6 7 15 5 16 17 5 16 17 9 18 19 9 18 19 3 4 3 4 2 4 2 4 2 3 2 16 17 2 16 17 2 16 17 9 10 9 10 9 10 8 11 8 11 13 20 13 20 7 11 7 11 7 11 14 21 14 21 14 22 14 22 13 23 13 23 11 23 11 23 -68.6359 54.9346 174.16 60.8143 -59.6296 -177.444 -126.814 112.7421 -5.0724 -40.7106 -160.2333 80.4023 146.8936 27.3709 -91.9936 -141.9644 38.0287 30.0069 -150.0 -179.2926 0.7143 8.1142 -171.8789 -179.9893 0.0031 73.6255 -166.9606 -49.005 -48.3722 71.0416 -171.0028 -169.8695 -50.4556 67.5 -100.501 77.9118 21.1613 -160.4259 141.8391 -39.7481 -1.6939 179.6547 179.8905 1.239 -179.3312 0.7675 -0.9011 179.1975 10.0134 -171.331 131.446 -49.8984 -111.3649 67.2907 -0.8608 179.245 -179.5482 0.5576 0.1629 -179.7983 -179.9347 0.1041 0.1251 -179.7959 -179.9796 0.0994 0.2287 -179.8503 -179.8101 0.1109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5753 LenP2D= 19937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.04D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00885 0.01031 0.01354 0.01446 0.01596 0.02035 0.02073 0.02101 0.02103 0.02109 0.02168 0.02173 0.02183 0.02256 0.02880 0.03056 0.03659 0.04372 0.05082 0.05626 0.06395 0.06580 0.07084 0.07790 0.09380 0.09572 0.09807 0.10519 0.15765 0.15943 0.15992 0.15999 0.16000 0.16034 0.16606 0.18542 0.19649 0.20760 0.21998 0.22622 0.23155 0.24404 0.25531 0.27101 0.28263 0.30387 0.30889 0.32791 0.33879 0.33930 0.34039 0.34070 0.34178 0.35092 0.35125 0.35155 0.35272 0.35291 0.35407 0.40057 0.41658 0.42676 0.43966 0.44338 0.45221 0.45504 0.45941 0.46384 0.46745 0.49168 0.53718 0.54504 0.69739 0.75744 RFO step: Lambda=-5.59302645D-07. 1 2 3 0.00149221 0.00000263 0.00000000 0.00000626 0.00000586 0.00000586 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 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 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 D64 D65 D66 D67 D68 D69 D70 2.76091 1.96700 2.80712 2.80303 2.64909 2.63980 1.92020 1.92247 2.50622 1.95113 2.92696 2.90784 2.09543 2.09304 2.08298 2.68736 2.67857 2.89827 2.08434 2.09682 2.67782 2.66411 2.07106 2.66596 2.07530 2.67600 2.07083 2.07098 1.85200 1.94185 2.06701 2.09991 2.09650 2.10404 2.07335 2.01157 1.94452 1.95759 1.83928 1.93023 1.89480 1.89357 1.96061 1.85858 1.90507 1.92781 1.90720 1.90338 2.13700 2.06959 2.07655 1.93926 1.91262 1.89205 1.91474 1.92793 1.87601 2.10738 2.08953 2.08622 2.11484 2.06570 2.10253 2.10879 2.08579 2.08860 2.00074 2.09518 2.18722 2.08912 2.09733 2.09673 2.08742 2.09630 2.09941 -0.57946 1.59504 -2.63114 1.15648 -0.95607 -3.00852 -1.38727 2.78336 0.73091 -0.92680 -3.04565 1.19488 1.60417 -0.51468 -2.55734 -2.87480 0.25684 0.91989 -2.23167 -2.87570 0.27646 0.41373 -2.71729 -2.89996 0.23053 1.46245 -2.74843 -0.65451 -0.72732 1.34498 -2.84429 -2.80293 -0.73063 1.36329 -2.01640 1.11473 0.16599 -2.98608 2.24234 -0.90972 0.01175 -3.14100 -3.11933 0.01111 3.13651 -0.02146 -0.01519 3.11003 0.35876 -2.77171 2.47636 -0.65410 -1.74181 1.41091 0.00210 -3.13323 3.13267 -0.00265 0.00589 -3.13928 -3.11898 0.01903 -0.01150 3.14091 3.12381 -0.00696 0.00751 3.13826 -3.13050 0.00025 0.00004 -0.00017 -0.00003 0.00008 0.00006 0.00004 0.00001 0.00001 0.00002 0.00001 0.00013 0.00001 0.00004 0.00000 0.00001 0.00008 -0.00003 0.00000 0.00004 -0.00003 0.00001 0.00003 0.00001 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00013 -0.00006 0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00004 0.00011 -0.00006 -0.00001 -0.00003 -0.00003 0.00003 0.00007 0.00001 -0.00006 -0.00006 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00005 -0.00004 -0.00001 0.00005 -0.00005 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00007 0.00005 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00009 -0.00010 -0.00011 -0.00003 -0.00001 -0.00001 -0.00005 -0.00003 -0.00002 0.00005 -0.00001 0.00001 0.00007 0.00001 0.00002 -0.00008 -0.00003 -0.00007 -0.00002 -0.00001 -0.00006 0.00004 -0.00001 -0.00006 0.00000 -0.00006 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00006 -0.00005 0.00001 0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00018 0.00032 0.00014 -0.00011 0.00019 -0.00012 -0.00002 -0.00003 -0.00009 -0.00004 0.00003 -0.00003 -0.00002 0.00000 0.00000 -0.00008 0.00005 0.00009 0.00000 -0.00003 0.00002 -0.00006 0.00000 -0.00004 -0.00001 0.00003 0.00000 0.00000 0.00003 -0.00020 -0.00011 0.00013 0.00006 0.00004 0.00007 0.00022 0.00015 -0.00017 -0.00019 0.00009 0.00020 -0.00007 0.00005 -0.00010 -0.00006 0.00011 0.00002 -0.00002 0.00015 -0.00016 0.00001 0.00000 0.00034 -0.00027 0.00007 -0.00010 -0.00003 -0.00018 0.00000 0.00018 0.00000 -0.00006 0.00006 0.00001 -0.00004 0.00003 -0.00012 0.00008 0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00004 -0.00003 -0.00144 -0.00134 -0.00164 0.00008 -0.00002 0.00009 0.00037 0.00028 0.00038 -0.00070 -0.00102 -0.00102 -0.00111 -0.00142 -0.00142 -0.00110 -0.00074 -0.00067 -0.00030 0.00129 0.00091 -0.00001 -0.00039 -0.00044 -0.00004 0.00071 0.00068 0.00074 0.00075 0.00073 0.00079 0.00068 0.00065 0.00071 -0.00122 -0.00113 -0.00108 -0.00100 -0.00084 -0.00076 0.00055 0.00009 0.00047 0.00000 -0.00018 -0.00031 -0.00010 -0.00023 0.00043 0.00089 0.00091 0.00137 0.00085 0.00131 0.00011 0.00018 -0.00034 -0.00027 0.00008 0.00004 0.00021 0.00017 -0.00013 -0.00005 -0.00020 -0.00012 0.00003 -0.00005 0.00007 -0.00001 -0.00030 -0.00058 -0.00015 0.00039 0.00001 0.00024 0.00002 0.00004 0.00008 0.00009 0.00019 0.00016 0.00006 0.00003 0.00003 0.00027 -0.00010 -0.00015 0.00009 -0.00001 0.00000 0.00012 0.00002 0.00012 0.00001 -0.00006 0.00002 0.00002 0.00005 -0.00021 0.00062 -0.00044 -0.00009 -0.00021 -0.00001 -0.00015 -0.00007 0.00052 -0.00033 -0.00020 -0.00014 0.00021 0.00031 0.00005 0.00007 -0.00034 -0.00018 0.00008 -0.00013 0.00016 -0.00004 -0.00001 -0.00036 0.00009 0.00025 -0.00004 0.00007 0.00019 -0.00005 -0.00015 0.00007 0.00007 -0.00014 0.00004 0.00003 -0.00008 -0.00004 0.00000 0.00006 0.00000 -0.00008 0.00008 -0.00001 -0.00004 0.00006 -0.00395 -0.00388 -0.00355 0.00004 0.00024 0.00007 0.00027 0.00047 0.00030 0.00007 0.00001 0.00008 0.00025 0.00019 0.00025 0.00024 0.00244 0.00037 0.00256 -0.00165 -0.00398 0.00087 -0.00145 -0.00193 0.00051 0.00011 0.00015 -0.00006 -0.00035 -0.00031 -0.00053 -0.00041 -0.00037 -0.00058 0.00036 0.00046 0.00049 0.00059 0.00033 0.00043 -0.00067 -0.00044 -0.00077 -0.00054 0.00028 0.00048 0.00038 0.00057 0.00039 0.00016 0.00009 -0.00013 0.00031 0.00008 0.00019 0.00036 0.00041 0.00058 0.00015 -0.00003 -0.00005 -0.00023 0.00034 0.00020 0.00017 0.00003 -0.00050 -0.00037 -0.00033 -0.00019 -0.00012 -0.00026 -0.00001 0.00028 0.00020 0.00011 0.00001 0.00001 -0.00001 0.00005 0.00022 0.00013 0.00005 0.00003 0.00003 0.00018 -0.00005 -0.00006 0.00009 -0.00005 0.00002 0.00007 0.00002 0.00008 0.00000 -0.00003 0.00002 0.00002 0.00008 -0.00043 0.00049 -0.00032 -0.00004 -0.00017 0.00005 0.00008 0.00008 0.00035 -0.00052 -0.00014 0.00006 0.00015 0.00034 -0.00004 0.00002 -0.00023 -0.00015 0.00006 0.00001 0.00002 -0.00003 -0.00004 -0.00001 -0.00017 0.00032 -0.00014 0.00003 -0.00001 -0.00005 0.00005 0.00006 0.00002 -0.00008 0.00004 -0.00001 -0.00004 -0.00016 0.00008 0.00010 -0.00001 -0.00005 0.00005 -0.00002 -0.00001 0.00003 -0.00538 -0.00524 -0.00519 0.00011 0.00022 0.00015 0.00064 0.00074 0.00068 -0.00063 -0.00100 -0.00094 -0.00086 -0.00123 -0.00116 -0.00087 0.00169 -0.00029 0.00227 -0.00035 -0.00307 0.00086 -0.00185 -0.00237 0.00047 0.00082 0.00083 0.00068 0.00040 0.00041 0.00026 0.00027 0.00028 0.00013 -0.00086 -0.00068 -0.00059 -0.00041 -0.00052 -0.00033 -0.00012 -0.00036 -0.00030 -0.00054 0.00010 0.00017 0.00028 0.00035 0.00082 0.00106 0.00100 0.00124 0.00116 0.00139 0.00031 0.00054 0.00007 0.00031 0.00023 0.00001 0.00016 -0.00006 0.00020 0.00015 -0.00004 -0.00008 -0.00047 -0.00042 -0.00025 -0.00020 2.76080 1.96674 2.80710 2.80331 2.64928 2.63991 1.92020 1.92248 2.50621 1.95118 2.92719 2.90796 2.09548 2.09306 2.08302 2.68754 2.67852 2.89821 2.08443 2.09677 2.67784 2.66418 2.07108 2.66604 2.07530 2.67598 2.07084 2.07100 1.85208 1.94142 2.06750 2.09959 2.09646 2.10387 2.07341 2.01164 1.94460 1.95794 1.83876 1.93009 1.89485 1.89371 1.96095 1.85854 1.90508 1.92759 1.90705 1.90345 2.13701 2.06961 2.07652 1.93922 1.91261 1.89188 1.91506 1.92780 1.87604 2.10738 2.08948 2.08627 2.11490 2.06571 2.10246 2.10883 2.08578 2.08856 2.00057 2.09526 2.18732 2.08911 2.09729 2.09678 2.08741 2.09629 2.09944 -0.58484 1.58980 -2.63633 1.15659 -0.95585 -3.00836 -1.38664 2.78411 0.73160 -0.92743 -3.04665 1.19394 1.60332 -0.51591 -2.55850 -2.87567 0.25852 0.91960 -2.22940 -2.87605 0.27339 0.41460 -2.71914 -2.90234 0.23101 1.46327 -2.74760 -0.65383 -0.72692 1.34539 -2.84403 -2.80266 -0.73034 1.36342 -2.01726 1.11405 0.16540 -2.98648 2.24182 -0.91006 0.01163 -3.14135 -3.11964 0.01057 3.13661 -0.02129 -0.01491 3.11038 0.35958 -2.77065 2.47736 -0.65286 -1.74066 1.41230 0.00240 -3.13268 3.13275 -0.00234 0.00612 -3.13926 -3.11883 0.01897 -0.01130 3.14107 3.12378 -0.00704 0.00704 3.13784 -3.13076 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000040 0.006824 0.001493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.118016e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 13 13 14 5 24 6 8 12 12 25 26 12 27 6 7 15 16 17 9 10 9 18 19 11 13 20 14 21 14 22 23 1.461 1.0409 1.4855 1.4833 1.4018 1.3969 1.0161 1.0173 1.3262 1.0325 1.5489 1.5388 1.1089 1.1076 1.1023 1.4221 1.4174 1.5337 1.103 1.1096 1.417 1.4098 1.096 1.4108 1.0982 1.4161 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 6 6 8 12 12 25 12 1 1 1 6 6 7 2 2 2 5 5 16 5 5 9 2 2 2 9 9 18 7 7 8 7 7 13 9 9 14 2 2 3 10 10 14 11 11 13 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 24 8 12 12 25 26 26 27 6 7 15 7 15 15 5 16 17 16 17 17 9 10 10 9 18 19 18 19 19 8 11 11 13 20 20 14 21 21 3 4 4 14 22 22 13 23 23 106.1119 111.2599 118.4307 120.3159 120.1204 120.5527 118.7943 115.2543 111.4127 112.1616 105.3827 110.5942 108.5639 108.4933 112.3346 106.4888 109.1524 110.4556 109.2744 109.0558 122.441 118.5788 118.9775 111.1114 109.5848 108.4066 109.7066 110.4625 107.4874 120.7442 119.7213 119.5315 121.1714 118.3556 120.4663 120.8245 119.5068 119.6677 114.6338 120.0452 125.3183 119.6977 120.1682 120.1338 119.6005 120.1092 120.2874 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-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 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 D64 D65 D66 D67 D68 D69 24 24 24 8 8 8 12 12 12 6 6 6 12 12 12 6 6 8 8 25 25 26 26 27 27 1 1 1 7 7 7 15 15 15 1 1 6 6 15 15 5 5 10 10 5 5 9 9 2 2 18 18 19 19 7 7 8 8 7 7 20 20 9 9 21 21 10 10 22 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 6 7 15 5 16 17 5 16 17 9 18 19 9 18 19 3 4 3 4 2 4 2 4 2 3 2 16 17 2 16 17 2 16 17 9 10 9 10 9 10 8 11 8 11 13 20 13 20 7 11 7 11 7 11 14 21 14 21 14 22 14 22 13 23 13 23 11 23 11 -33.2005 91.3889 -150.7531 66.2615 -54.7786 -172.3753 -79.4849 159.475 41.8783 -53.1015 -174.5028 68.4616 91.9123 -29.489 -146.5246 -164.7137 14.7156 52.7056 -127.8651 -164.7654 15.8399 23.7052 -155.6894 -166.1557 13.2086 83.7925 -157.4737 -37.5008 -41.6724 77.0614 -162.9656 -160.5958 -41.862 78.111 -115.531 63.8691 9.5104 -171.0896 128.4766 -52.1234 0.673 -179.9658 -178.7247 0.6364 179.7087 -1.2294 -0.8701 178.1918 20.5553 -158.8071 141.8852 -37.4772 -99.7986 80.839 0.1201 -179.5208 179.4891 -0.1518 0.3376 -179.8674 -178.7046 1.0904 -0.6589 179.961 178.9814 -0.3987 0.4304 179.8093 -179.3647 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12649999999996 AuxInfo=1/0/N:14,13,11,10,8,6,9,7,5,12,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.2/rA:27ONNN2CCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s2;s7s8;s7;s9;s2s3s4;s10;s11s13;s5;s6;s6;s8;s8;s10;s11;s13;s14;s1;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.973623 0.000000 4.963065 2.282182 0.000000 3.616112 2.333755 2.352203 0.000000 1.426812 2.442337 4.704124 3.881297 0.000000 2.409328 1.461579 3.568642 2.935727 1.528818 0.000000 2.400778 2.828791 4.969607 4.740528 1.507959 2.523221 0.000000 3.696268 1.462836 2.748997 3.619551 2.968245 2.483178 2.547526 0.000000 3.344847 2.477100 4.207889 4.628137 2.532700 2.855139 1.406431 1.510630 0.000000 3.133133 4.228256 6.339958 6.040693 2.518032 3.806235 1.402612 3.826145 2.427484 0.000000 4.542638 3.768578 5.138447 5.874388 3.813816 4.243614 2.424638 2.511071 1.402888 2.785950 0.000000 3.686371 1.353823 1.370163 1.302717 3.549467 2.460619 4.093391 2.458221 3.682456 5.469846 4.863313 0.000000 4.387192 5.086873 6.982133 7.031427 3.804527 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-0.14143 -0.00420 -0.05596 -0.00138 0.00228 -0.03145 -0.01545 0.01986 -0.01518 -0.00155 0.02714 -0.00473 0.06346 -0.03324 -0.14034 0.06113 -0.00791 0.00058 0.05229 -0.44199 -0.36976 0.43381 0.21939 -0.20743 -0.46927 -0.10042 -0.62714 0.12254 0.41746 -0.60451 -0.60801 -0.01513 0.58302 -0.61391 -0.08792 0.14377 0.05211 -0.25187 -0.11200 -0.14349 0.10712 0.29408 0.12415 -0.35660 0.59828 0.38030 -0.88912 0.19819 -0.53897 0.79800 0.02995 -0.19755 0.03621 0.27268 0.24623 -0.04472 0.31289 -0.05213 -0.11810 0.04800 0.00601 -0.11927 -0.26108 -0.17063 0.25172 -0.24042 0.04587 0.42721 0.14841 -0.26580 0.24553 0.38504 -0.25443 -0.06788 -0.03834 -0.00466 0.01488 0.08843 -0.00157 0.41281 -0.38341 -0.01613 -1.00563 0.55850 0.44301 -0.74510 -0.31167 -0.11475 0.62003 0.74244 0.58327 0.48907 0.00373 -0.03517 -0.64274 0.30463 -0.75846 -0.31063 -1.63224 0.68782 -0.25285 -0.33281 -0.04684 0.22079 -0.01901 0.01446 0.02544 0.10424 0.06788 0.00273 0.18092 -0.29859 0.04633 -0.57585 0.10845 -0.56224 -0.05971 -0.02767 0.00536 0.00769 -0.01055 0.00113 -0.00961 0.00954 -0.00699 -0.01620 0.00492 -0.03116 -0.03734 -0.00112 0.00503 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13228 0.85949 0.94451 0.89803 1.31891 1.14367 1.00321 0.49827 0.38087 0.22780 1.15898 0.83131 0.80777 0.64013 0.97850 0.99341 1.17560 0.10165 0.11912 0.33265 1.15905 0.83136 0.81948 0.71255 1.02536 0.98049 1.16368 0.28998 0.20784 0.47554 1.15974 0.83046 0.88110 0.76264 0.93119 1.07333 0.94303 0.07987 0.36017 0.32956 1.17434 0.81396 0.73856 0.60995 0.89776 0.90105 0.79380 0.05424 0.17863 0.07195 1.17427 0.81416 0.73287 0.64372 0.93541 0.83934 0.88603 0.15004 0.11675 0.16556 1.17433 0.81378 0.75334 0.41491 0.92123 0.91094 0.78166 -0.04632 -0.15760 0.21892 1.17422 0.81415 0.72865 0.66031 0.85183 0.86562 0.96116 0.10437 0.13948 0.22050 1.17433 0.81381 0.75477 0.38382 0.90070 0.92723 0.78057 -0.08444 -0.15612 0.21339 1.17436 0.81397 0.75497 0.53648 0.92110 0.94915 0.75904 0.04417 0.19678 0.22736 1.17433 0.81403 0.75038 0.53551 0.92275 0.93817 0.77877 0.02036 0.19939 0.24529 1.17438 0.81440 0.78755 0.12387 0.87231 0.86200 0.83210 0.08844 0.14003 0.16255 1.17437 0.81412 0.75502 0.51420 0.94179 0.92298 0.76548 0.14543 -0.02506 0.23620 1.17437 0.81411 0.75578 0.51111 0.93039 0.93337 0.76372 0.07777 0.04785 0.23682 0.52124 0.24124 0.51940 0.27389 0.50720 0.20368 0.51463 0.23006 0.51962 0.25093 0.51910 0.22652 0.52111 0.24485 0.52041 0.24410 0.52054 0.24504 0.49231 0.15334 0.49571 0.18637 0.49854 0.17813 0.51614 0.28358 0.5770 -5.5003 1.6654 5.7758 -73.9250 -80.5072 -83.8862 13.8232 -2.0747 5.2051 5.5144 -1.0677 -4.4467 13.8232 -2.0747 5.2051 3.7679 -37.4782 -1.1200 6.5046 -45.1314 -12.7951 -3.7608 4.4396 14.2499 -4.0370 -2240.3523 -886.9667 -221.2248 170.9019 29.9065 45.5547 28.8419 3.1918 -10.1223 -522.6483 -510.4864 -191.4200 34.0019 -15.0410 -2.0181 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 0 178.12649999999996 AuxInfo=1/0/N:14,13,11,10,8,6,9,7,5,12,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.2/rA:27ONNN2CCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s2;s7s8;s7;s9;s2s3s4;s10;s11s13;s5;s6;s6;s8;s8;s10;s11;s13;s14;s1;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.215465 0.000000 4.664184 2.355633 0.000000 2.651394 2.363419 2.419172 0.000000 1.461011 2.520776 4.541530 3.149838 0.000000 2.487150 1.485462 3.709729 2.795249 1.548883 0.000000 2.489664 2.837801 4.652908 3.824110 1.538760 2.538404 0.000000 4.007293 1.483300 2.958027 3.561465 3.031666 2.450442 2.569923 0.000000 3.578984 2.488209 4.025324 4.005435 2.595731 2.865720 1.422091 1.533696 0.000000 3.091621 4.237909 5.880431 4.893098 2.542369 3.852806 1.417438 3.861567 2.446339 0.000000 4.759715 3.777480 4.883198 5.175622 3.885878 4.278882 2.455302 2.550036 1.417041 2.811384 0.000000 3.315443 1.401836 1.396923 1.326236 3.231611 2.480838 3.605629 2.502897 3.339584 4.865873 4.477243 0.000000 4.409040 5.104641 6.500247 5.891991 3.854081 4.994890 2.462774 4.369875 2.836412 1.409789 2.443176 5.709350 0.000000 5.104432 4.920657 6.072887 6.015174 4.383066 5.167359 2.845074 3.855878 2.459062 2.443540 1.410763 5.549366 1.416080 0.000000 2.055140 3.435194 5.581311 4.126485 1.108856 2.173055 2.163279 3.865245 3.340205 2.765013 4.519478 4.261681 4.115063 4.834314 0.000000 3.410616 2.089808 4.388099 3.855024 2.196559 1.107587 2.935807 2.609616 3.100570 4.196598 4.417529 3.344718 5.244995 5.335383 2.407589 0.000000 2.582761 2.120372 3.904759 2.622350 2.177420 1.102268 3.470658 3.396524 3.915562 4.687976 5.332232 2.648617 5.922333 6.191753 2.621170 1.799705 0.000000 4.751485 2.124517 2.545215 3.816118 3.979115 3.402986 3.391131 1.102985 2.170174 4.555668 2.710652 2.629040 4.840985 4.086037 4.893517 3.645030 4.227380 0.000000 4.728726 2.114414 3.711336 4.435279 3.539027 2.753635 3.165758 1.109589 2.184781 4.412401 3.009564 3.340111 4.875874 4.304461 4.139890 2.443428 3.692996 1.784178 0.000000 2.931131 4.851724 6.541477 5.182792 2.701989 4.203581 2.164682 4.731742 3.431765 1.095956 3.907055 5.399507 2.180692 3.441199 2.628767 4.593141 4.857367 5.490948 5.269762 0.000000 5.659424 4.135708 4.886446 5.667466 4.771239 4.894755 3.448314 2.740190 2.178759 3.909526 1.098201 4.781936 3.437845 2.174859 5.452628 4.958118 5.936485 2.526749 3.050932 5.005100 0.000000 5.125130 6.166407 7.523115 6.796289 4.719613 5.975304 3.453248 5.465670 3.932231 2.177407 3.437975 6.719957 1.095834 2.182704 4.842894 6.223043 6.854130 5.914350 5.952824 2.516240 4.345081 0.000000 6.166696 5.893545 6.857771 6.984889 5.478940 6.229894 3.940981 4.727153 3.450341 3.439057 2.177718 6.476407 2.184416 1.095914 5.907321 6.357383 7.264428 4.794294 5.108518 4.351683 2.504120 2.518922 0.000000 1.040891 2.784453 3.813344 1.639313 2.015458 2.454981 2.920679 3.784949 3.666544 3.744243 4.875308 2.500309 4.937533 5.414423 2.861249 3.533909 2.401438 4.363742 4.614522 3.782505 5.640653 5.732824 6.452824 0.000000 5.127044 3.280736 1.016124 2.694702 5.237801 4.561101 5.318951 3.846488 4.743588 6.433587 5.477784 2.099645 6.995460 6.576067 6.308831 5.328233 4.667475 3.319647 4.667953 7.057300 5.454954 7.963648 7.299676 4.192439 0.000000 5.368937 2.566862 1.017328 3.294409 5.010362 3.982475 5.053712 2.913749 4.226981 6.342947 5.007657 2.105032 6.889500 6.313437 5.987172 4.429558 4.247382 2.373601 3.408940 7.084398 4.836981 7.949276 7.046317 4.601308 1.750226 0.000000 3.465989 3.261750 2.593432 1.032491 4.148669 3.784713 4.796069 4.424973 4.925348 5.788348 6.003713 1.998337 6.732149 6.829673 5.096545 4.821986 3.472046 4.502191 5.308956 6.040069 6.421320 7.596596 7.749203 2.426215 2.498780 3.532995 0.000000 1.1651825 0.5600360 0.4511730 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5800 LenP2D= 20085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.15D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -627.214859157414 -627.198798919362 0.016060238052 -627.416158125807 -0.217359206446 -627.408250993955 0.007907131852 -627.485493216689 -0.077242222734 -627.493398792666 -0.007905575976 -627.493737255699 -0.000338463034 -627.493773801619 -0.000036545919 -627.493775598222 -0.000001796603 -627.493687808872 0.000087789350 -627.493688000815 -0.000000191942 -627.493687957752 0.000000043063 -627.493688074407 -0.000000116655 -627.493688077087 -0.000000002680 -627.493688077301 -0.000000000214 -627.493688077334 -0.000000000033 -627.493688077364 -0.000000000030 -627.493688077 17 6.253277233428e+02 -3.261226594229e+03 1.109316155409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.27016319e-01 -2.16397268e+00 6.55226291e-01 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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003513121 0.029637060 -0.012597763 0.032115221 0.009964263 0.007530935 -0.011423108 -0.037561567 -0.000663814 -0.002446932 0.020125066 -0.006713817 -0.002452378 -0.006164139 0.016389111 0.004240427 -0.001834993 0.002619674 -0.002032529 0.000592320 0.004291604 -0.002488323 0.005027683 0.000421829 -0.001182215 0.000325725 0.003796724 0.002797442 0.005323474 0.001135067 -0.002188679 -0.006144768 -0.000756936 -0.018889941 0.001361130 -0.009314347 0.010386182 0.009273936 -0.001360571 0.005374569 -0.012091144 -0.001811130 0.001951079 0.007236435 -0.000382578 0.003757347 -0.002110618 0.010924864 -0.003526257 -0.000691279 -0.006408804 -0.004821863 -0.003032580 -0.002182583 0.002490696 -0.010787180 0.009522724 -0.001336000 0.006437798 0.000570450 -0.002545669 -0.006667922 -0.000350307 0.006184553 0.002216716 -0.000725038 0.004694359 -0.004584556 -0.001115628 -0.009005309 -0.009362228 -0.011709197 -0.000532116 0.000617005 -0.002977959 0.001166918 -0.002222186 0.003225699 -0.013800594 0.005116551 -0.001358211 0.037561567 0.009147579 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -627.524986170518 -627.525015878762 -0.000029708244 -627.525012821257 0.000003057505 -627.525016602288 -0.000003781030 -627.525016692450 -0.000000090163 -627.525016704491 -0.000000012041 -627.525016705788 -0.000000001297 -627.525016705813 -0.000000000024 -627.525016705833 -0.000000000020 -627.525016706 9 6.244402002940e+02 -3.270021146264e+03 1.114585806787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.694695 -14.026834 -14.024634 -13.974429 -10.013632 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80.072357 80.074231 80.069090 105.845957 6.244402002940D+02 PT3138.500S Tue Aug 1 06:31:33 2017 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 O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.407037 -0.139110 -0.665340 -0.351089 -0.234242 -0.458145 0.214809 -0.520295 0.291944 -0.377393 -0.378969 0.142367 -0.244539 -0.245298 0.237517 0.206710 0.289124 0.255312 0.229452 0.254382 0.234038 0.235494 0.234423 0.354353 0.317923 0.323332 0.200277 0.00000 -9.94299 -9.93197 -9.92349 -9.91050 -9.90134 -9.90063 -9.90005 -9.89718 -9.89280 -0.91358 -0.87010 -0.83307 -0.78665 -0.76796 -0.69222 -0.68660 -0.65534 -0.62364 -0.57124 -0.54171 -0.53499 -0.50721 -0.49594 -0.47562 -0.45213 -0.43415 -0.43164 -0.40409 -0.39895 -0.39205 -0.38297 -0.36351 -0.35961 -0.34018 -0.33541 -0.32878 -0.30692 -0.29955 -0.29475 -0.26524 -0.22492 -0.21717 -0.21411 -0.21043 -0.18693 -0.17020 -0.03313 -0.02929 -0.01227 0.03689 0.07634 0.08752 0.09303 0.10472 0.10943 0.11221 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0.51236 0.25081 0.51437 0.23126 0.51681 0.25976 0.51625 0.25761 0.51646 0.25869 0.43929 0.16120 0.49277 0.18632 0.49147 0.18491 0.50087 0.25552 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 O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.448412 -0.129353 -0.649631 -0.513191 -0.222287 -0.516092 0.295822 -0.545933 0.278835 -0.350064 -0.391899 0.288985 -0.245797 -0.240726 0.210657 0.219779 0.271282 0.234773 0.236826 0.254365 0.223432 0.226140 0.224842 0.399507 0.320906 0.323627 0.243607 0.00000 -9.50531836e-01 -2.09857330e+00 3.33826157e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4160 -5.3340 0.8485 5.9168 -68.7811 -82.0029 -80.2920 9.3295 2.9128 4.5041 8.2442 -4.9775 -3.2666 9.3295 2.9128 4.5041 -16.3675 -38.3143 -6.1753 -2.6019 -19.9297 -42.2951 -17.9779 2.8389 7.3449 -6.1729 -1953.1444 -945.1959 -365.5633 90.0023 65.5297 81.2551 25.2325 66.1391 8.4082 -427.7401 -381.2885 -213.9275 22.9804 8.7656 17.6898 0 -627.5250167 6.239E-9 5.827E-5 6.1293536,-3.7006858,-2.4286678,6.93629,2.165585,3.3486893 C01 [X(C10H13N3O1)] -0.9505318 -2.0985733 0.3338262 @ -0.000203558 -0.000050734 0.000025684 -0.000052257 0.000082860 0.000008093 0.000125814 -0.000119758 -0.000060961 -0.000024342 -0.000004299 0.000011766 0.000044910 0.000048447 -0.000046890 0.000026494 -0.000103867 0.000043818 0.000037543 0.000076924 -0.000031007 0.000106013 -0.000045718 0.000019744 -0.000035089 -0.000054669 0.000055871 -0.000064611 -0.000014459 0.000017963 -0.000019475 -0.000004191 0.000026756 -0.000205776 0.000084784 0.000086945 0.000030452 -0.000040175 -0.000002455 0.000030440 0.000032719 -0.000024310 0.000021524 0.000030656 0.000011082 0.000021014 -0.000001393 -0.000008120 -0.000011515 0.000000996 0.000006103 -0.000040570 -0.000031538 -0.000006059 0.000005371 0.000021252 -0.000024595 0.000013654 0.000006527 -0.000005072 0.000001261 -0.000000208 -0.000006907 0.000001622 0.000009173 -0.000003690 -0.000000453 -0.000007379 -0.000011022 0.000219322 0.000045132 -0.000087540 -0.000034264 0.000021376 0.000005063 -0.000006480 0.000015392 0.000033044 0.000012961 0.000002150 -0.000033306 178.12649999999996 AuxInfo=1/0/N:14,13,11,10,8,6,9,7,5,12,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.2/rA:27ONNN2CCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s2;s7s8;s7;s9;s2s3s4;s10;s11s13;s5;s6;s6;s8;s8;s10;s11;s13;s14;s1;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000107669 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12649999999996 0 1 AuxInfo=1/0/N:14,13,11,10,8,6,9,7,5,12,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.2/rA:27ONNN2CCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s2;s7s8;s7;s9;s2s3s4;s10;s11s13;s5;s6;s6;s8;s8;s10;s11;s13;s14;s1;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3750.inp" -scrdir="/scratch/" chk=000107669-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 000107669 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000235 0.000066 0.031007 0.010878 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.327137e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 903.4701333427 166 388 166 51 51 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 27 27 27 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 0 178.12649999999996 AuxInfo=1/0/N:14,13,11,10,8,6,9,7,5,12,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.2/rA:27ONNN2CCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s2;s7s8;s7;s9;s2s3s4;s10;s11s13;s5;s6;s6;s8;s8;s10;s11;s13;s14;s1;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.215465 0.000000 4.664183 2.355632 0.000000 2.651393 2.363419 2.419172 0.000000 1.461012 2.520776 4.541529 3.149836 0.000000 2.487150 1.485462 3.709729 2.795248 1.548882 0.000000 2.489665 2.837801 4.652909 3.824110 1.538760 2.538404 0.000000 4.007293 1.483300 2.958027 3.561465 3.031666 2.450442 2.569923 0.000000 3.578985 2.488209 4.025324 4.005435 2.595731 2.865720 1.422091 1.533696 0.000000 3.091621 4.237910 5.880432 4.893098 2.542369 3.852806 1.417438 3.861567 2.446340 0.000000 4.759716 3.777481 4.883198 5.175621 3.885878 4.278882 2.455302 2.550036 1.417041 2.811384 0.000000 3.315443 1.401835 1.396923 1.326235 3.231610 2.480838 3.605630 2.502897 3.339585 4.865874 4.477243 0.000000 4.409040 5.104641 6.500247 5.891991 3.854081 4.994890 2.462774 4.369875 2.836412 1.409789 2.443176 5.709350 0.000000 5.104432 4.920657 6.072887 6.015174 4.383066 5.167358 2.845074 3.855878 2.459061 2.443540 1.410762 5.549366 1.416079 0.000000 2.055141 3.435194 5.581310 4.126484 1.108856 2.173055 2.163278 3.865245 3.340205 2.765013 4.519478 4.261680 4.115063 4.834313 0.000000 3.410617 2.089808 4.388098 3.855024 2.196559 1.107587 2.935806 2.609616 3.100569 4.196598 4.417529 3.344718 5.244995 5.335382 2.407589 0.000000 2.582761 2.120372 3.904758 2.622350 2.177420 1.102268 3.470658 3.396523 3.915562 4.687977 5.332232 2.648616 5.922333 6.191752 2.621171 1.799704 0.000000 4.751485 2.124516 2.545215 3.816117 3.979114 3.402986 3.391131 1.102985 2.170174 4.555669 2.710652 2.629040 4.840985 4.086037 4.893517 3.645029 4.227379 0.000000 4.728726 2.114414 3.711335 4.435279 3.539027 2.753635 3.165758 1.109588 2.184780 4.412402 3.009564 3.340111 4.875873 4.304461 4.139890 2.443428 3.692995 1.784177 0.000000 2.931132 4.851725 6.541477 5.182792 2.701990 4.203581 2.164681 4.731742 3.431765 1.095955 3.907055 5.399507 2.180692 3.441198 2.628766 4.593140 4.857368 5.490948 5.269761 0.000000 5.659424 4.135708 4.886446 5.667465 4.771239 4.894755 3.448314 2.740190 2.178758 3.909527 1.098201 4.781936 3.437845 2.174859 5.452628 4.958118 5.936484 2.526749 3.050932 5.005100 0.000000 5.125130 6.166406 7.523114 6.796288 4.719613 5.975304 3.453248 5.465670 3.932230 2.177406 3.437974 6.719957 1.095834 2.182703 4.842894 6.223042 6.854130 5.914350 5.952823 2.516239 4.345081 0.000000 6.166697 5.893546 6.857771 6.984889 5.478941 6.229894 3.940981 4.727154 3.450342 3.439058 2.177718 6.476408 2.184416 1.095915 5.907321 6.357384 7.264428 4.794294 5.108519 4.351683 2.504120 2.518922 0.000000 1.040891 2.784453 3.813343 1.639313 2.015457 2.454981 2.920679 3.784948 3.666544 3.744243 4.875308 2.500308 4.937533 5.414422 2.861249 3.533909 2.401439 4.363742 4.614521 3.782505 5.640652 5.732823 6.452824 0.000000 5.127044 3.280736 1.016124 2.694702 5.237800 4.561101 5.318951 3.846488 4.743588 6.433588 5.477783 2.099645 6.995460 6.576066 6.308831 5.328233 4.667475 3.319647 4.667953 7.057300 5.454953 7.963648 7.299676 4.192439 0.000000 5.368937 2.566862 1.017328 3.294410 5.010362 3.982475 5.053713 2.913749 4.226981 6.342947 5.007657 2.105032 6.889500 6.313436 5.987172 4.429558 4.247382 2.373601 3.408940 7.084398 4.836981 7.949276 7.046317 4.601307 1.750226 0.000000 3.465989 3.261750 2.593432 1.032491 4.148668 3.784713 4.796069 4.424973 4.925348 5.788349 6.003713 1.998337 6.732148 6.829673 5.096545 4.821986 3.472046 4.502191 5.308956 6.040069 6.421320 7.596596 7.749203 2.426215 2.498780 3.532995 0.000000 C10H13N3O 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 0 178.12649999999996 AuxInfo=1/0/N:14,13,11,10,8,6,9,7,5,12,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.2/rA:27ONNN2CCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s2;s7s8;s7;s9;s2s3s4;s10;s11s13;s5;s6;s6;s8;s8;s10;s11;s13;s14;s1;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1651825 0.5600360 0.4511730 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= 6105 NPrTT= 31209 LenC2= 5800 LenP2D= 20085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.15D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -627.273824848603 -627.259571067492 0.014253781111 -627.458469590594 -0.198898523101 -627.481787153526 -0.023317562932 -627.520675807219 -0.038888653693 -627.524597880785 -0.003922073566 -627.524912761490 -0.000314880705 -627.524933861159 -0.000021099669 -627.524935297839 -0.000001436680 -627.525004052592 -0.000068754752 -627.525004397352 -0.000000344760 -627.525004256563 0.000000140789 -627.525004487943 -0.000000231380 -627.525004493364 -0.000000005421 -627.525004493902 -0.000000000538 -627.525004493957 -0.000000000055 -627.525004493959 -0.000000000002 -627.525004493946 0.000000000013 -627.525004494 18 6.244402683178e+02 -3.270021227405e+03 1.114585821250e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407262. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.98D-15 1.19D-09 XBig12= 2.60D+02 6.76D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.98D-15 1.19D-09 XBig12= 6.08D+01 1.20D+00. 81 vectors produced by pass 2 Test12= 6.98D-15 1.19D-09 XBig12= 2.42D-01 5.52D-02. 81 vectors produced by pass 3 Test12= 6.98D-15 1.19D-09 XBig12= 5.77D-05 5.74D-04. 54 vectors produced by pass 4 Test12= 6.98D-15 1.19D-09 XBig12= 1.16D-08 1.07D-05. 3 vectors produced by pass 5 Test12= 6.98D-15 1.19D-09 XBig12= 1.38D-12 1.19D-07. 2 vectors produced by pass 6 Test12= 6.98D-15 1.19D-09 XBig12= 6.97D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 383 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.638 -0.191 136.635 -3.277 -3.900 92.001 241.167 -2.818 284.020 -12.275 -23.156 165.272 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1298.300S Tue Aug 1 06:37:13 2017 -18.69470 -14.02684 -14.02462 -13.97443 -10.01363 -9.94299 -9.93197 -9.92349 -9.91050 -9.90134 -9.90063 -9.90005 -9.89718 -9.89281 -0.91358 -0.87010 -0.83307 -0.78665 -0.76796 -0.69222 -0.68660 -0.65534 -0.62364 -0.57124 -0.54171 -0.53499 -0.50721 -0.49594 -0.47562 -0.45213 -0.43414 -0.43164 -0.40409 -0.39895 -0.39205 -0.38297 -0.36351 -0.35961 -0.34018 -0.33541 -0.32878 -0.30692 -0.29955 -0.29475 -0.26524 -0.22491 -0.21717 -0.21411 -0.21043 -0.18693 -0.17020 -0.03313 -0.02929 -0.01227 0.03689 0.07634 0.08751 0.09303 0.10473 0.10943 0.11221 0.12596 0.13523 0.14015 0.14605 0.14768 0.15769 0.16293 0.17691 0.18311 0.19072 0.20516 0.22027 0.23007 0.23831 0.24140 0.26149 0.27311 0.28049 0.28720 0.30008 0.31035 0.32136 0.32426 0.33778 0.34158 0.35043 0.36057 0.36530 0.37318 0.38078 0.38458 0.39799 0.39861 0.40690 0.41769 0.42301 0.42994 0.44095 0.44434 0.45472 0.45707 0.47405 0.49115 0.49734 0.50213 0.53240 0.54847 0.56125 0.57146 0.59002 0.61245 0.62945 0.63845 0.66542 0.69324 0.72463 0.72781 0.75521 0.77006 0.77576 0.83707 0.86018 0.87398 0.88289 0.89942 0.90565 0.91874 0.93784 0.96647 0.97643 0.99222 1.01428 1.03071 1.04072 1.05858 1.11483 1.13550 1.15403 1.16443 1.19660 1.20103 1.23029 1.23793 1.30208 1.33083 1.35135 1.44155 1.45008 1.47824 1.52248 1.81760 22.30875 22.41682 22.53700 22.57487 22.58866 22.61612 22.67645 22.70959 22.71118 22.80123 31.42950 31.51279 31.53724 41.60442 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 O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.448422 -0.129351 -0.649624 -0.513262 -0.222159 -0.516221 0.295765 -0.545892 0.278830 -0.350051 -0.391929 0.289059 -0.245798 -0.240721 0.210655 0.219788 0.271302 0.234769 0.236801 0.254375 0.223446 0.226146 0.224842 0.399507 0.320908 0.323631 0.243607 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 O N N N C C C C C C C C C C -0.048914 -0.129351 -0.005085 -0.269655 -0.011505 -0.025131 0.295765 -0.074322 0.278830 -0.095677 -0.168483 0.289059 -0.019652 -0.015879 0.00000 -9.20415075e-01 -2.12007432e+00 2.77212187e-01 1.49638469e+02 -1.90622822e-01 1.36635071e+02 -3.27749849e+00 -3.90000530e+00 9.20005982e+01 -16.0859 -9.0371 0.0007 0.0008 0.0010 9.4594 44.2269 94.5264 117.1046 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 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