Gaussian 09 GINC-KIMIK2131 CBGUSER 000019840 EM64L-G09RevD.01 27-Apr-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 152.10909999999996 0 1 AuxInfo=1/0/N:12,11,9,10,7,8,4,5,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:26ONNCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s1;s6;s6;s7;s8;s9s10;s3;s4;s4;s5;s5;s2;s7;s8;s3;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17840.inp" -scrdir="/scratch/" chk=000019840.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 000019840 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 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 5 6 3 4 17 12 20 5 13 14 15 16 7 8 9 18 10 19 11 21 11 22 23 24 25 26 1.4269 1.3609 1.4408 1.4381 1.02 1.4568 1.0201 1.5178 1.0984 1.0987 1.0968 1.0985 1.3949 1.3949 1.395 1.0859 1.3949 1.0866 1.3947 1.0862 1.3949 1.0861 1.086 1.0956 1.0955 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 4 2 2 12 2 2 2 5 5 13 1 1 1 4 4 15 1 1 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 3 3 3 24 24 25 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 6 4 17 17 12 20 20 5 13 14 13 14 14 4 15 16 15 16 16 7 8 8 9 18 18 10 19 19 11 21 21 11 22 22 10 23 23 24 25 26 25 26 26 117.075 108.8127 109.1711 109.5499 108.804 109.0697 108.681 111.5601 111.0209 111.1413 108.3384 108.606 105.9646 109.3968 108.5807 111.473 110.3106 107.8518 109.228 120.0109 119.9932 119.996 120.0021 122.3678 117.6068 119.9957 120.3294 119.6749 119.9988 120.0354 119.9645 120.0035 120.0026 119.9939 120.004 120.0029 119.993 111.6935 111.4016 109.3775 109.0102 107.8168 107.3832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 4 4 17 17 3 3 3 17 17 17 2 2 2 20 20 20 2 2 2 13 13 13 14 14 14 1 1 8 8 1 1 7 7 6 6 18 18 6 6 19 19 7 7 21 21 8 8 22 22 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 6 6 3 3 3 3 4 4 4 4 4 4 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 15 16 7 8 12 20 12 20 5 13 14 5 13 14 24 25 26 24 25 26 1 15 16 1 15 16 1 15 16 9 18 9 18 10 19 10 19 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 23 150.2374 -89.3255 31.0448 29.996 -149.976 -179.936 -61.5301 60.545 178.9509 -178.9609 60.0913 -57.5876 -59.6781 179.3741 61.6952 59.7805 -62.3903 179.0547 -58.8698 178.9593 60.4043 178.4833 59.1081 -60.1095 -59.0167 -178.3919 62.3905 55.6492 -63.726 177.0564 -179.9616 1.837 0.0104 -178.191 179.9745 -0.022 0.0025 -179.994 -0.0115 -179.5959 178.2742 -1.3102 -0.0144 179.9796 179.9821 -0.0239 -0.0004 -179.8974 179.5844 -0.3126 0.0133 179.9103 -179.9806 -0.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4527 LenP2D= 15343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.54D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00280 0.00462 0.00932 0.01174 0.01991 0.02156 0.02157 0.02157 0.02158 0.02158 0.02164 0.02168 0.02183 0.02251 0.03865 0.04071 0.04755 0.05620 0.05702 0.05899 0.07120 0.07771 0.08839 0.10863 0.11004 0.11980 0.12313 0.13298 0.15780 0.15825 0.15997 0.16001 0.16004 0.16114 0.16282 0.16588 0.21185 0.21969 0.22057 0.22247 0.22979 0.23612 0.23809 0.25635 0.29465 0.30827 0.33816 0.33835 0.33942 0.34079 0.34188 0.34289 0.34754 0.35215 0.35257 0.35264 0.35355 0.35779 0.36887 0.37179 0.39855 0.41441 0.42263 0.43244 0.44322 0.44527 0.46446 0.46711 0.46877 0.49950 0.53357 RFO step: Lambda=-1.77494031D-08. 1 2 0.00125759 0.00000072 0.00000030 0.00000005 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 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 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 2.77938 2.65538 2.85145 2.81676 1.96005 2.80524 1.95846 2.89526 2.08865 2.09890 2.10021 2.09272 2.67891 2.67903 2.67403 2.06759 2.66135 2.06828 2.66782 2.07129 2.67850 2.07075 2.06926 2.10426 2.09039 2.08584 2.05422 1.89113 1.82042 1.89272 1.89821 1.81505 1.89498 1.88920 1.89046 1.97927 1.89901 1.93000 1.87422 1.85317 1.91533 1.93155 1.93962 1.92616 1.89806 2.17091 2.01189 2.10039 2.08021 2.11536 2.08762 2.08966 2.07070 2.12282 2.11020 2.07911 2.09388 2.10381 2.08380 2.09558 2.08212 2.10045 2.10061 1.98739 1.91020 1.88894 1.89127 1.90702 1.87599 3.13174 -1.05366 1.04120 -0.00004 3.14044 2.96199 -1.30442 0.94826 2.96504 3.07387 1.01760 -1.06096 -1.24328 2.98363 0.90507 0.85670 -1.26276 2.98089 -1.10775 3.05597 1.01643 3.11977 1.03783 -1.06936 -1.11262 3.08863 0.98144 0.94184 -1.14010 3.03590 3.14077 -0.00336 0.00035 3.13940 -3.14095 0.00085 -0.00042 3.14138 -0.00024 3.14084 -3.13933 0.00174 0.00038 -3.14132 -3.14142 0.00006 0.00020 3.14148 -3.14087 0.00041 -0.00027 -3.14155 3.14143 0.00015 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 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 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00022 -0.00010 -0.00001 -0.00002 0.00010 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00001 0.00018 0.00013 0.00015 0.00003 0.00006 0.00009 -0.00002 -0.00002 -0.00003 0.00003 0.00018 -0.00011 -0.00003 0.00013 0.00013 -0.00007 -0.00014 0.00011 -0.00015 -0.00003 0.00014 -0.00011 0.00008 0.00005 -0.00013 0.00006 0.00005 -0.00011 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00010 0.00001 0.00001 0.00008 -0.00003 0.00003 0.00009 0.00007 -0.00008 0.00016 0.00018 0.00031 0.00036 0.00014 0.00018 0.00032 0.00014 0.00018 0.00058 0.00040 0.00044 -0.00003 -0.00007 -0.00012 -0.00015 -0.00020 -0.00025 -0.00129 -0.00145 -0.00124 -0.00123 -0.00140 -0.00119 -0.00123 -0.00140 -0.00119 0.00003 0.00004 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00003 -0.00007 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00009 0.00005 -0.00008 0.00001 -0.00002 -0.00008 -0.00004 -0.00004 -0.00001 0.00003 0.00002 -0.00003 0.00003 -0.00004 0.00001 0.00001 -0.00006 0.00008 -0.00001 0.00001 -0.00006 0.00005 -0.00003 -0.00005 0.00009 -0.00004 -0.00002 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00005 0.00000 -0.00009 -0.00017 -0.00017 0.00035 0.00024 -0.00015 -0.00024 -0.00014 -0.00023 0.00023 0.00023 0.00018 0.00016 0.00016 0.00011 -0.00022 -0.00017 -0.00016 -0.00010 -0.00004 -0.00004 -0.00064 -0.00060 -0.00060 -0.00066 -0.00062 -0.00062 -0.00063 -0.00058 -0.00059 -0.00012 -0.00009 -0.00001 0.00002 0.00012 0.00012 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00004 0.00002 -0.00004 0.00003 -0.00005 -0.00002 -0.00003 0.00000 0.00006 0.00003 -0.00001 -0.00004 -0.00019 -0.00019 -0.00017 -0.00005 -0.00003 0.00009 0.00000 0.00002 -0.00001 0.00002 0.00004 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00009 0.00018 0.00007 0.00005 0.00004 0.00001 -0.00006 -0.00006 -0.00004 0.00005 0.00019 -0.00014 0.00000 0.00009 0.00014 -0.00006 -0.00020 0.00018 -0.00016 -0.00002 0.00009 -0.00006 0.00004 0.00000 -0.00004 0.00003 0.00003 -0.00005 0.00000 -0.00002 0.00003 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00010 -0.00001 0.00002 0.00006 0.00002 0.00003 0.00000 -0.00010 -0.00024 0.00051 0.00042 0.00016 0.00012 -0.00001 -0.00005 0.00055 0.00037 0.00036 0.00074 0.00056 0.00056 -0.00025 -0.00024 -0.00028 -0.00025 -0.00024 -0.00028 -0.00193 -0.00205 -0.00184 -0.00190 -0.00202 -0.00181 -0.00186 -0.00198 -0.00178 -0.00009 -0.00005 0.00001 0.00005 0.00009 0.00009 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00004 -0.00004 0.00002 -0.00004 0.00003 -0.00007 -0.00003 -0.00004 -0.00001 0.00008 0.00004 0.00001 -0.00002 2.77919 2.65519 2.85128 2.81671 1.96002 2.80533 1.95846 2.89528 2.08865 2.09892 2.10025 2.09274 2.67895 2.67904 2.67403 2.06761 2.66135 2.06829 2.66783 2.07129 2.67851 2.07075 2.06926 2.10425 2.09037 2.08584 2.05431 1.89131 1.82049 1.89277 1.89825 1.81506 1.89492 1.88914 1.89042 1.97932 1.89920 1.92986 1.87422 1.85326 1.91547 1.93149 1.93942 1.92635 1.89790 2.17089 2.01197 2.10032 2.08025 2.11536 2.08758 2.08968 2.07073 2.12277 2.11019 2.07908 2.09391 2.10383 2.08377 2.09559 2.08210 2.10047 2.10061 1.98729 1.91019 1.88896 1.89132 1.90704 1.87602 3.13174 -1.05376 1.04095 0.00047 3.14086 2.96215 -1.30430 0.94825 2.96499 3.07442 1.01797 -1.06060 -1.24254 2.98419 0.90563 0.85645 -1.26300 2.98061 -1.10800 3.05573 1.01615 3.11785 1.03578 -1.07120 -1.11451 3.08661 0.97963 0.93998 -1.14208 3.03412 3.14069 -0.00341 0.00036 3.13945 -3.14086 0.00094 -0.00042 3.14138 -0.00021 3.14084 -3.13934 0.00171 0.00034 -3.14129 -3.14146 0.00009 0.00013 3.14145 -3.14091 0.00040 -0.00020 -3.14151 3.14144 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.004285 0.001258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.237483e-08 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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 5 6 3 4 17 12 20 5 13 14 15 16 7 8 9 18 10 19 11 21 11 22 23 24 25 26 1.4708 1.4052 1.5089 1.4906 1.0372 1.4845 1.0364 1.5321 1.1053 1.1107 1.1114 1.1074 1.4176 1.4177 1.415 1.0941 1.4083 1.0945 1.4118 1.0961 1.4174 1.0958 1.095 1.1135 1.1062 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 4 2 2 12 2 2 2 5 5 13 1 1 1 4 4 15 1 1 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 3 3 3 24 24 25 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 6 4 17 17 12 20 20 5 13 14 13 14 14 4 15 16 15 16 16 7 8 8 9 18 18 10 19 19 11 21 21 11 22 22 10 23 23 24 25 26 25 26 26 117.6981 108.3539 104.3023 108.4448 108.7595 103.9948 108.5743 108.2432 108.3153 113.4038 108.8051 110.581 107.385 106.1788 109.7402 110.6697 111.1322 110.3611 108.7507 124.3841 115.2726 120.3433 119.187 121.2013 119.6116 119.7285 118.6426 121.6289 120.9054 119.124 119.9707 120.5393 119.3931 120.0676 119.2966 120.3472 120.3562 113.8692 109.4465 108.2283 108.3616 109.2644 107.4861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 4 4 17 17 3 3 3 17 17 17 2 2 2 20 20 20 2 2 2 13 13 13 14 14 14 1 1 8 8 1 1 7 7 6 6 18 18 6 6 19 19 7 7 21 21 8 8 22 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 5 5 6 6 3 3 3 3 4 4 4 4 4 4 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 15 16 7 8 12 20 12 20 5 13 14 5 13 14 24 25 26 24 25 26 1 15 16 1 15 16 1 15 16 9 18 9 18 10 19 10 19 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 179.4355 -60.3701 59.6561 -0.0022 179.9341 169.7093 -74.7378 54.3311 169.884 176.1199 58.3041 -60.7883 -71.2348 170.9494 51.857 49.0853 -72.3508 170.7923 -63.4695 175.0944 58.2374 178.7498 59.4633 -61.2698 -63.7482 176.9653 56.2322 53.9637 -65.3228 173.9441 179.9531 -0.1924 0.0198 179.8743 -179.9633 0.0487 -0.0242 179.9878 -0.0135 179.9568 -179.8703 0.0999 0.0221 -179.9842 -179.9903 0.0035 0.0113 179.9935 -179.9586 0.0236 -0.0156 -179.9978 179.9906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 AuxInfo=1/0/N:12,11,9,10,7,8,4,5,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:26ONNCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s1;s6;s6;s7;s8;s9s10;s3;s4;s4;s5;s5;s2;s7;s8;s3;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.681130 0.000000 4.744199 1.440806 0.000000 2.403822 1.438106 2.341032 0.000000 1.426943 2.444586 3.708944 1.517777 0.000000 1.360885 4.769032 5.928126 3.610324 2.378216 0.000000 2.386789 5.116371 6.444271 4.253723 2.783634 1.394921 0.000000 2.386560 5.875543 6.891767 4.604510 3.614328 1.394902 2.416008 0.000000 3.658606 6.433384 7.763201 5.596473 4.153154 2.416131 1.394957 2.789809 0.000000 3.658354 7.052135 8.138479 5.867483 4.750014 2.415993 2.789640 1.394907 2.415856 0.000000 4.150656 7.291378 8.521632 6.283756 4.965327 2.789772 2.415874 2.416054 1.394671 1.394863 0.000000 5.995942 2.356161 1.456847 3.625769 4.800688 7.109603 7.435351 8.158241 8.719605 9.343641 9.593670 0.000000 2.629945 2.099488 2.606107 1.098392 2.135218 3.697722 4.521042 4.429451 5.757831 5.686211 6.252830 3.950070 0.000000 2.607726 2.101196 2.587914 1.098696 2.138900 3.956557 4.754350 4.854948 6.121223 6.199611 6.736724 3.939616 1.754264 0.000000 2.058301 2.706365 4.028590 2.159251 1.096825 2.873961 2.939525 4.218205 4.307647 5.263725 5.299755 4.949638 3.053701 2.500454 0.000000 2.095338 2.677122 4.004136 2.128979 1.098491 2.527013 2.588292 3.729148 3.812228 4.662612 4.695986 4.926357 2.451605 3.035544 1.789774 0.000000 3.943322 1.020043 2.020314 2.022470 2.647441 5.019773 5.204483 6.244151 6.539574 7.393756 7.520268 2.562241 2.944494 2.402843 2.474005 2.994679 0.000000 2.669962 4.655928 6.060596 4.044721 2.539183 2.178749 1.085933 3.415271 2.128169 3.874617 3.383044 6.905557 4.527196 4.591652 2.370497 2.300853 4.578431 0.000000 2.634911 6.010779 6.842140 4.639807 3.960949 2.158027 3.402896 1.086561 3.876357 2.151071 3.398502 8.195955 4.313866 4.735885 4.664651 4.232490 6.465833 4.322225 0.000000 4.860830 2.019159 1.020126 2.557215 3.975180 5.983493 6.610653 6.794850 7.871829 8.027159 8.504762 2.028569 2.368957 2.907515 4.528991 4.156640 2.857198 6.364511 6.656098 0.000000 4.537884 6.950070 8.335991 6.284266 4.806382 3.400665 2.154649 3.875980 1.086186 3.399927 2.153636 9.164041 6.531616 6.863083 4.802767 4.360153 6.962009 2.442050 4.962524 8.507264 0.000000 4.537234 7.944517 8.947979 6.708041 5.704462 3.400276 3.875756 2.154197 3.400038 1.086116 2.154065 10.197193 6.416797 6.986409 6.272158 5.639751 8.343692 4.960649 2.475943 8.759049 4.296684 0.000000 5.236672 8.319968 9.561575 7.348181 6.021779 3.875787 3.400079 3.400154 2.153904 2.153973 1.086016 10.602353 7.294554 7.820930 6.325775 5.689049 8.542507 4.273423 4.294366 9.527324 2.480241 2.480715 0.000000 6.228200 2.628741 2.121949 3.958140 4.961595 7.201196 7.402079 8.252550 8.600581 9.342582 9.498106 1.095582 4.171452 4.521837 5.178056 4.840977 2.939824 6.855250 8.373961 2.396419 8.973510 10.205284 10.457901 0.000000 6.224686 2.645422 2.118323 3.968032 4.971013 7.344780 7.554289 8.496645 8.856348 9.672621 9.832511 1.095506 4.539496 4.170625 4.875054 5.174167 2.403944 6.904360 8.606771 2.951651 9.225811 10.582050 10.841149 1.783912 0.000000 6.830140 3.310764 2.092501 4.427278 5.728991 7.990466 8.414654 8.961214 9.706669 10.184118 10.520056 1.094543 4.610648 4.599836 5.928523 5.901415 3.567360 7.935752 8.899343 2.371278 10.193273 10.988297 11.537752 1.769788 1.764832 0.000000 3.4744092 0.2971927 0.2828556 -9.91501 -9.90791 -9.90055 -9.90049 -9.89664 -9.89625 -9.89311 -0.98967 -0.90179 -0.78091 -0.75905 -0.69340 -0.67944 -0.64710 -0.59747 -0.57644 -0.54894 -0.52935 -0.49295 -0.45459 -0.44999 -0.43838 -0.42666 -0.41586 -0.39418 -0.38462 -0.37689 -0.37322 -0.35236 -0.34556 -0.33502 -0.32311 -0.31724 -0.30955 -0.28480 -0.26016 -0.24300 -0.22627 -0.19327 -0.13137 -0.03264 -0.02012 0.05410 0.06592 0.08089 0.09822 0.11000 0.11425 0.11971 0.13258 0.13860 0.14544 0.15498 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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 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 -18.78475 -14.00473 -14.00381 -9.95741 -9.94938 -9.91501 -9.90791 -9.90055 -9.90049 -9.89664 -9.89625 -9.89311 -0.98967 -0.90179 -0.78091 -0.75905 -0.69340 -0.67944 -0.64710 -0.59747 -0.57644 -0.54894 -0.52935 -0.49295 -0.45459 -0.44999 -0.43838 -0.42666 -0.41586 -0.39418 -0.38462 -0.37689 -0.37322 -0.35236 -0.34556 -0.33502 -0.32311 -0.31724 -0.30955 -0.28480 -0.26016 -0.24300 -0.22627 -0.19327 -0.13137 -0.03264 -0.02012 0.05410 0.06592 0.08089 0.09822 0.11000 0.11425 0.11971 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-0.25231 0.23434 -0.04295 -0.14798 -0.16578 -0.29718 -0.02823 0.83870 0.80127 0.08976 0.43234 0.11852 0.07984 0.05683 0.24244 -0.08617 -0.18186 -1.27105 0.15733 -0.13880 0.67395 -0.68872 0.32479 -0.45112 -0.23982 -0.08356 -0.31941 -0.04293 -0.34433 -0.40855 0.16671 0.79405 -1.61423 -0.39695 -0.39040 -0.33468 1.31511 0.52705 0.33162 -0.24361 0.05647 0.14464 0.20540 0.01175 0.21371 0.01384 -0.00719 -0.04612 0.00065 -0.14272 -0.02215 -0.00251 -0.00165 0.00231 -0.00050 0.03219 -0.02781 0.00011 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13218 0.85951 0.93483 0.88642 0.98745 1.20443 1.29236 0.14592 0.36409 0.44443 1.15941 0.83087 0.84771 0.77421 0.86643 1.01293 1.14521 0.07309 0.23255 0.33443 1.15948 0.83084 0.85553 0.75737 0.85485 1.00765 1.14246 0.06723 0.23628 0.35646 1.17423 0.81417 0.73473 0.59954 0.83355 0.88066 0.96070 0.04796 0.11457 0.25858 1.17432 0.81414 0.74523 0.60794 0.80411 0.84740 0.97095 0.05978 0.11724 0.17681 1.17438 0.81402 0.77939 0.24381 0.80110 0.95324 0.81698 -0.03711 -0.06502 0.15592 1.17428 0.81413 0.74956 0.50537 0.92665 0.91875 0.81549 0.07969 0.12014 0.26192 1.17431 0.81411 0.75044 0.52451 0.91000 0.93993 0.79807 0.05775 0.19161 0.22434 1.17438 0.81409 0.75510 0.51756 0.90630 0.94336 0.77293 0.00615 0.13340 0.21206 1.17439 0.81414 0.75775 0.49795 0.91258 0.93317 0.77605 0.06384 0.03746 0.23073 1.17435 0.81417 0.75327 0.51148 0.92516 0.91509 0.79408 0.15790 -0.02071 0.23174 1.17423 0.81439 0.73663 0.67231 0.86246 0.89375 0.94975 0.13726 0.17126 0.23325 0.51829 0.26493 0.51654 0.26170 0.52231 0.28059 0.51565 0.25576 0.51251 0.22850 0.52068 0.22716 0.51599 0.23150 0.51205 0.21407 0.52088 0.24962 0.52026 0.24678 0.52049 0.24779 0.51669 0.26780 0.51757 0.26513 0.51516 0.25740 0.9696 1.3032 0.6607 1.7535 -63.3297 -69.3039 -74.1014 2.3358 0.0690 -5.9476 5.5820 -0.3922 -5.1897 2.3358 0.0690 -5.9476 -19.0503 -3.7464 -4.2047 -25.9042 9.9937 29.9666 4.5791 -2.0722 -0.0209 -11.7678 -4140.4865 -375.5912 -165.9229 56.2460 34.5244 -14.4238 -6.2916 3.1468 2.4847 -798.3948 -792.1348 -96.0482 -65.3579 -5.6996 -2.8153 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 0 152.10909999999996 AuxInfo=1/0/N:12,11,9,10,7,8,4,5,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:26ONNCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s1;s6;s6;s7;s8;s9s10;s3;s4;s4;s5;s5;s2;s7;s8;s3;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.714665 0.000000 4.832956 1.508924 0.000000 2.401317 1.490565 2.432095 0.000000 1.470784 2.449279 3.782377 1.532108 0.000000 1.405165 4.898294 6.139986 3.725706 2.461492 0.000000 2.496805 5.251516 6.658537 4.394027 2.892416 1.417619 0.000000 2.384376 6.092259 7.200967 4.773986 3.733119 1.417683 2.459679 0.000000 3.762076 6.657954 8.072807 5.799990 4.306494 2.443042 1.415037 2.823887 0.000000 3.687095 7.330739 8.518101 6.087175 4.904113 2.444045 2.832210 1.408326 2.441392 0.000000 4.233636 7.583306 8.911090 6.528477 5.144570 2.831583 2.459161 2.453779 1.411751 1.417403 0.000000 6.094902 2.433357 1.484471 3.731055 4.880170 7.322478 7.652001 8.478432 9.046607 9.746142 10.008750 0.000000 2.657874 2.116323 2.631173 1.105267 2.158866 3.984618 4.787376 4.874091 6.149818 6.213305 6.766432 4.046472 0.000000 2.605423 2.184173 2.730982 1.110688 2.185721 3.956666 4.806708 4.810437 6.165639 6.164763 6.751958 4.036145 1.785732 0.000000 2.121928 2.710087 4.126447 2.193237 1.111384 2.757133 2.848689 4.074527 4.200118 5.103301 5.164225 5.003306 3.094401 2.579367 0.000000 2.130598 2.711574 4.079221 2.180462 1.107422 2.764656 2.849577 4.085749 4.202223 5.113399 5.170699 5.060231 2.476846 3.103606 1.803559 0.000000 4.023313 1.037216 2.031241 2.067826 2.728872 5.106745 5.339876 6.335526 6.713102 7.519985 7.692335 2.523377 2.966485 2.423925 2.556840 3.151868 0.000000 2.786977 4.680131 6.157289 4.108435 2.585756 2.194033 1.094123 3.457751 2.174729 3.926245 3.444278 6.997378 4.614838 4.668693 2.357115 2.348379 4.702199 0.000000 2.561065 6.186199 7.112253 4.755044 4.028931 2.166856 3.440527 1.094487 3.918118 2.190421 3.455097 8.475923 4.726083 4.627012 4.502902 4.516166 6.493822 4.350015 0.000000 4.977761 2.026645 1.036375 2.689200 4.024854 6.284039 6.849945 7.291345 8.250081 8.612992 9.045873 2.063452 2.456346 3.166946 4.592939 4.137518 2.841621 6.393084 7.161158 0.000000 4.659269 7.166141 8.634358 6.487840 4.958704 3.433254 2.171051 3.919956 1.096080 3.437261 2.177258 9.481776 6.893486 6.930568 4.722071 4.720678 7.155629 2.489134 5.014132 8.835145 0.000000 4.551438 8.253107 9.365420 6.940708 5.864371 3.434510 3.927989 2.167711 3.436742 1.095792 2.183151 10.644987 6.994438 6.929375 6.104009 6.115545 8.464813 5.022035 2.520208 9.431983 4.346662 0.000000 5.328337 8.646634 9.991731 7.618013 6.217478 3.926591 3.450709 3.445731 2.180402 2.185594 1.095008 11.066891 7.851702 7.839942 6.192026 6.198153 8.733116 4.345872 4.363507 10.124161 2.512548 2.519810 0.000000 6.337594 2.651514 2.186634 4.092329 5.002506 7.457452 7.608818 8.701139 8.965761 9.898812 10.026311 1.113527 4.385088 4.633427 5.104586 4.954649 2.780744 6.845857 8.814906 2.497875 9.294869 10.850763 11.054022 0.000000 6.299264 2.773447 2.126196 4.034000 5.081570 7.482649 7.764586 8.647438 9.136308 9.887826 10.115530 1.106188 4.586222 4.145572 4.977608 5.407156 2.427816 7.091884 8.672970 2.976570 9.541748 10.793718 11.159712 1.799900 0.000000 6.932784 3.384810 2.108807 4.533098 5.809254 8.216871 8.635395 9.306341 10.040109 10.613809 10.953645 1.103781 4.671918 4.744995 6.017995 5.992422 3.569743 8.023457 9.213045 2.375899 10.512024 11.471981 12.023668 1.808119 1.782060 0.000000 3.9225798 0.2777063 0.2613542 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4494 LenP2D= 15134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.87D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 144 144 144 144 144 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -535.090504194982 -535.161602056042 -0.071097861060 -535.276706963762 -0.115104907721 -535.278751520931 -0.002044557169 -535.288904902241 -0.010153381310 -535.289243730421 -0.000338828179 -535.289246933257 -0.000003202836 -535.289249778744 -0.000002845487 -535.289215928461 0.000033850282 -535.289216047342 -0.000000118881 -535.289216091139 -0.000000043797 -535.289216153315 -0.000000062176 -535.289216158782 -0.000000005467 -535.289216158868 -0.000000000086 -535.289216158884 -0.000000000016 -535.289216158880 0.000000000003 -535.289216159 16 5.334965579813e+02 -2.566732994247e+03 8.382647616223e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 4160749568 MDV= 4099871332 LenX= 4099871332 LenY= 4099848987 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.81463107e-01 5.12701702e-01 2.59937209e-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 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014576208 -0.034957602 -0.003155867 -0.017116502 0.020958553 0.019026899 0.024252881 -0.011480143 -0.016856603 -0.016357926 -0.019853552 -0.011063147 0.015342209 0.015110380 0.004335871 -0.009200022 0.010665453 0.001441196 -0.004019188 0.018903463 -0.002013616 -0.000268264 -0.017842642 0.000302685 -0.002968667 0.006402971 -0.000114876 -0.003703101 -0.005744888 0.000602717 -0.015179339 0.006065482 0.004513266 0.008918435 -0.000660613 0.005528605 0.000577878 -0.000843764 0.006675823 0.000834646 -0.009614714 -0.007383778 0.002724454 0.008368899 -0.006063592 -0.003406259 0.005153797 0.003196273 0.007057363 0.003793346 -0.008567929 0.006148558 0.001519536 -0.001772969 0.004401046 -0.004784117 -0.000604066 -0.006786322 -0.004482418 0.007916183 -0.001157310 0.006325724 -0.000468029 -0.003552578 -0.004907094 0.001894399 -0.006054947 0.001889067 0.001932388 -0.000039708 0.011706342 0.006797760 -0.000177641 0.002794267 -0.005650129 0.005154095 -0.004485732 -0.000449464 0.034957602 0.009677471 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -535.305788508964 -535.305871794152 -0.000083285188 -535.305871400228 0.000000393924 -535.305889267240 -0.000017867012 -535.305889040460 0.000000226780 -535.305889456318 -0.000000415858 -535.305889465258 -0.000000008940 -535.305889475115 -0.000000009857 -535.305889475299 -0.000000000184 -535.305889475328 -0.000000000029 -535.305889475329 -0.000000000001 -535.305889475 11 5.326205376250e+02 -2.537489058725e+03 8.242660437385e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 4160749568 MDV= 4099871332 LenX= 4099871332 LenY= 4099848987 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -18.788441 -14.012111 -14.010906 -9.961383 -9.954223 -9.922832 -9.916651 -9.906118 -9.904706 -9.903803 -9.899577 -9.898197 -0.964892 -0.877721 -0.771104 -0.750273 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1.436844 1.879937 1.632094 1.675021 2.035513 1.833393 1.872637 2.120255 2.228434 2.085498 1.660712 1.972528 1.969360 2.168316 2.105447 2.182823 2.186178 2.882861 2.215608 2.207294 1.898359 2.244741 2.344977 2.795663 2.371333 2.778517 2.886791 2.952211 2.922337 2.932908 2.968034 2.888223 2.866590 2.881958 2.915477 2.981535 2.886924 2.812007 2.673407 2.559344 2.522237 2.643347 2.591249 2.715597 2.733349 2.565334 2.934987 2.891853 2.741167 3.535981 2.961534 3.578445 5.372375 57.409114 57.406193 57.405963 57.394830 57.406167 57.383898 57.392109 57.395668 57.381199 80.086016 80.059092 105.841856 5.326205376250D+02 PT1155.100S 2017-04-27T06:14:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N C C C C C C C C C H H H H H H H H H H H H H H -0.251616 -0.276830 -0.268140 -0.418682 -0.317920 0.363283 -0.365976 -0.385068 -0.235344 -0.198080 -0.256531 -0.645287 0.216786 0.221768 0.197102 0.228590 0.258988 0.252155 0.252515 0.273872 0.229490 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13233 0.85936 0.94370 0.90883 0.96421 1.15399 1.31255 0.17026 0.36159 0.46811 1.15968 0.83061 0.86243 0.82551 0.82902 1.01317 1.09589 0.09041 0.29554 0.30537 1.15969 0.83062 0.86735 0.80034 0.81922 1.05739 1.05856 0.07553 0.33285 0.28248 1.17432 0.81416 0.73458 0.62546 0.80763 0.86645 0.96057 0.04659 0.11165 0.26760 1.17441 0.81414 0.74608 0.62121 0.77903 0.83802 0.96777 0.05414 0.11120 0.18471 1.17448 0.81406 0.77889 0.29048 0.77851 0.94237 0.80620 -0.07062 -0.07918 0.19953 1.17432 0.81419 0.74765 0.52004 0.93018 0.90484 0.80189 0.06222 0.10874 0.28716 1.17435 0.81413 0.75010 0.54512 0.90965 0.93231 0.78437 0.03905 0.17888 0.24959 1.17443 0.81412 0.75482 0.53272 0.90912 0.93881 0.75153 -0.01771 0.11997 0.24526 1.17443 0.81417 0.75740 0.51264 0.92292 0.92652 0.75027 0.05247 0.03708 0.24888 1.17439 0.81421 0.75240 0.52612 0.93236 0.90474 0.77469 0.14137 -0.01757 0.25490 1.17428 0.81442 0.73491 0.68550 0.84812 0.89041 0.94007 0.13889 0.17715 0.22909 0.51452 0.26495 0.51006 0.26110 0.51430 0.28998 0.51266 0.26004 0.50844 0.23396 0.51668 0.23563 0.51195 0.23871 0.50707 0.21965 0.51626 0.26141 0.51609 0.25744 0.51583 0.25723 0.50859 0.27700 0.51328 0.26481 0.51048 0.26178 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 O N N C C C C C C C C C H H H H H H H H H H H H H H -0.274931 -0.307643 -0.284024 -0.409018 -0.290704 0.365289 -0.351241 -0.377560 -0.223070 -0.196785 -0.257605 -0.632845 0.220533 0.228841 0.195716 0.227303 0.257607 0.247692 0.249342 0.273280 0.222332 0.226478 0.226941 0.214414 0.221912 0.227745 0.00000 5.20035884e-01 5.74794063e-01 -1.38555631e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3218 1.4610 -0.0352 1.9705 -60.0868 -70.6749 -74.2036 3.1437 1.5532 -2.9955 8.2349 -2.3531 -5.8819 3.1437 1.5532 -2.9955 -0.5603 -2.3967 -14.4023 -31.1342 10.9553 7.1166 13.5769 -3.3430 -5.0328 -12.5103 -4283.7952 -389.6751 -107.5163 73.9332 61.0553 -8.7473 3.7886 -23.1191 0.6242 -886.0632 -855.6151 -93.2571 -50.2451 -7.5137 -6.6510 0 -535.3058895 4.774E-9 1.447E-5 6.122482,-1.7494696,-4.3730123,2.3372475,1.154782,-2.2270575 C01 [X(C9H14N2O1)] 0.5200359 0.5747941 -0.0138556 @ -0.000009001 0.000038803 -0.000001467 0.000025036 -0.000053277 -0.000001424 -0.000044350 0.000031351 -0.000012237 0.000013716 0.000013300 -0.000003869 -0.000031105 -0.000043259 0.000000469 0.000043815 -0.000020004 0.000003416 -0.000014154 0.000015793 0.000000698 -0.000011950 -0.000004760 0.000000666 0.000005778 -0.000002246 -0.000001955 0.000003618 0.000003531 -0.000006780 -0.000007279 0.000000922 0.000004853 0.000022341 0.000000192 0.000001585 0.000008042 0.000004703 0.000002111 -0.000010363 -0.000008631 -0.000000176 0.000013976 0.000020514 -0.000000966 -0.000012581 0.000002194 0.000002146 0.000000298 0.000003152 0.000008491 0.000008105 -0.000000493 0.000003383 0.000000986 -0.000001267 -0.000001029 0.000000286 -0.000002058 0.000000427 0.000002228 0.000003789 0.000003308 -0.000000614 -0.000002906 -0.000000466 -0.000000575 0.000001215 0.000002363 -0.000005474 0.000001033 0.000000649 -0.000000333 0.000000065 -0.000002807 -0.000000447 -0.000001655 -0.000001390 152.10909999999996 AuxInfo=1/0/N:12,11,9,10,7,8,4,5,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:26ONNCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s1;s6;s6;s7;s8;s9s10;s3;s4;s4;s5;s5;s2;s7;s8;s3;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000019840 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:12,11,9,10,7,8,4,5,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:26ONNCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s1;s6;s6;s7;s8;s9s10;s3;s4;s4;s5;s5;s2;s7;s8;s3;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28345.inp" -scrdir="/scratch/" chk=000019840-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 000019840 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 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000058 0.000018 0.037835 0.009903 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.452298e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 645.2966013402 148 344 148 45 45 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 26 26 26 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 0 152.10909999999996 AuxInfo=1/0/N:12,11,9,10,7,8,4,5,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:26ONNCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s1;s6;s6;s7;s8;s9s10;s3;s4;s4;s5;s5;s2;s7;s8;s3;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.714665 0.000000 4.832956 1.508924 0.000000 2.401316 1.490565 2.432095 0.000000 1.470784 2.449280 3.782378 1.532108 0.000000 1.405165 4.898295 6.139987 3.725706 2.461492 0.000000 2.496805 5.251516 6.658537 4.394027 2.892416 1.417619 0.000000 2.384376 6.092258 7.200968 4.773985 3.733118 1.417682 2.459679 0.000000 3.762076 6.657955 8.072808 5.799991 4.306494 2.443042 1.415037 2.823887 0.000000 3.687095 7.330739 8.518101 6.087175 4.904112 2.444044 2.832209 1.408326 2.441392 0.000000 4.233635 7.583305 8.911090 6.528476 5.144569 2.831583 2.459161 2.453779 1.411750 1.417403 0.000000 6.094902 2.433357 1.484471 3.731056 4.880171 7.322479 7.652001 8.478432 9.046607 9.746142 10.008749 0.000000 2.657874 2.116323 2.631173 1.105267 2.158866 3.984619 4.787377 4.874091 6.149819 6.213305 6.766432 4.046473 0.000000 2.605423 2.184173 2.730982 1.110688 2.185721 3.956666 4.806708 4.810436 6.165640 6.164762 6.751958 4.036146 1.785733 0.000000 2.121927 2.710087 4.126447 2.193237 1.111383 2.757133 2.848689 4.074526 4.200119 5.103301 5.164225 5.003306 3.094401 2.579366 0.000000 2.130597 2.711574 4.079222 2.180462 1.107422 2.764656 2.849577 4.085749 4.202223 5.113399 5.170699 5.060231 2.476846 3.103606 1.803558 0.000000 4.023313 1.037216 2.031241 2.067827 2.728873 5.106746 5.339876 6.335527 6.713103 7.519986 7.692335 2.523377 2.966485 2.423926 2.556840 3.151869 0.000000 2.786977 4.680131 6.157290 4.108435 2.585757 2.194034 1.094124 3.457752 2.174729 3.926245 3.444278 6.997378 4.614838 4.668693 2.357115 2.348379 4.702199 0.000000 2.561065 6.186199 7.112254 4.755043 4.028930 2.166855 3.440526 1.094487 3.918118 2.190421 3.455096 8.475924 4.726083 4.627012 4.502902 4.516165 6.493822 4.350015 0.000000 4.977761 2.026645 1.036375 2.689200 4.024854 6.284039 6.849945 7.291345 8.250082 8.612992 9.045873 2.063453 2.456345 3.166946 4.592939 4.137518 2.841621 6.393084 7.161158 0.000000 4.659269 7.166140 8.634358 6.487840 4.958704 3.433254 2.171051 3.919956 1.096080 3.437261 2.177258 9.481776 6.893486 6.930568 4.722071 4.720677 7.155630 2.489134 5.014132 8.835145 0.000000 4.551438 8.253107 9.365420 6.940707 5.864370 3.434510 3.927988 2.167711 3.436742 1.095791 2.183150 10.644987 6.994438 6.929374 6.104008 6.115544 8.464813 5.022035 2.520208 9.431983 4.346661 0.000000 5.328337 8.646633 9.991731 7.618013 6.217477 3.926590 3.450709 3.445731 2.180402 2.185595 1.095008 11.066891 7.851702 7.839941 6.192026 6.198153 8.733116 4.345871 4.363506 10.124161 2.512548 2.519810 0.000000 6.337593 2.651514 2.186633 4.092329 5.002506 7.457452 7.608818 8.701139 8.965761 9.898812 10.026311 1.113526 4.385087 4.633426 5.104585 4.954649 2.780743 6.845857 8.814906 2.497875 9.294868 10.850762 11.054021 0.000000 6.299264 2.773447 2.126195 4.034001 5.081570 7.482649 7.764586 8.647438 9.136308 9.887826 10.115530 1.106188 4.586222 4.145572 4.977608 5.407156 2.427816 7.091884 8.672970 2.976570 9.541748 10.793718 11.159712 1.799900 0.000000 6.932785 3.384810 2.108807 4.533098 5.809254 8.216871 8.635396 9.306341 10.040109 10.613810 10.953645 1.103782 4.671918 4.744996 6.017995 5.992423 3.569743 8.023458 9.213045 2.375899 10.512024 11.471981 12.023668 1.808120 1.782061 0.000000 C9H14N2O 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 0 152.10909999999996 AuxInfo=1/0/N:12,11,9,10,7,8,4,5,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:26ONNCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s1;s6;s6;s7;s8;s9s10;s3;s4;s4;s5;s5;s2;s7;s8;s3;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 3.9225797 0.2777063 0.2613542 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= 5050 NPrTT= 25494 LenC2= 4494 LenP2D= 15134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.87D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 144 144 144 144 144 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -535.126095316573 -535.187731827164 -0.061636510591 -535.290076603803 -0.102344776639 -535.292009445073 -0.001932841270 -535.305414702016 -0.013405256943 -535.305843038980 -0.000428336964 -535.305850079481 -0.000007040501 -535.305858300071 -0.000008220590 -535.305885861308 -0.000027561238 -535.305885877054 -0.000000015745 -535.305885986768 -0.000000109714 -535.305886021714 -0.000000034946 -535.305886027414 -0.000000005700 -535.305886027567 -0.000000000152 -535.305886027583 -0.000000000016 -535.305886027583 0.000000000000 -535.305886028 16 5.326205632595e+02 -2.537489137628e+03 8.242660870011e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453461. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.72D-15 1.23D-09 XBig12= 2.47D+02 9.98D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.72D-15 1.23D-09 XBig12= 8.39D+01 2.13D+00. 78 vectors produced by pass 2 Test12= 5.72D-15 1.23D-09 XBig12= 3.19D-01 6.87D-02. 78 vectors produced by pass 3 Test12= 5.72D-15 1.23D-09 XBig12= 4.91D-05 7.41D-04. 42 vectors produced by pass 4 Test12= 5.72D-15 1.23D-09 XBig12= 5.92D-09 8.51D-06. 3 vectors produced by pass 5 Test12= 5.72D-15 1.23D-09 XBig12= 4.56D-13 7.14D-08. 2 vectors produced by pass 6 Test12= 5.72D-15 1.23D-09 XBig12= 1.96D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 359 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.819 -0.632 109.814 1.473 0.831 66.020 262.587 4.709 217.603 3.048 1.255 103.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT746S 2017-04-27T06:17:45.000+02:00 -18.78844 -14.01211 -14.01091 -9.96138 -9.95422 -9.92283 -9.91665 -9.90612 -9.90471 -9.90380 -9.89958 -9.89820 -0.96489 -0.87772 -0.77110 -0.75027 -0.68548 -0.67362 -0.64230 -0.59436 -0.56827 -0.54165 -0.52701 -0.48342 -0.44592 -0.44083 -0.42558 -0.41868 -0.40823 -0.39262 -0.38095 -0.37408 -0.36545 -0.34797 -0.34375 -0.32906 -0.32109 -0.31847 -0.30726 -0.27738 -0.27227 -0.24708 -0.22408 -0.19069 -0.14603 -0.03535 -0.02287 0.03669 0.05575 0.07452 0.09350 0.10243 0.10628 0.11078 0.12079 0.13041 0.13627 0.14473 0.14724 0.16201 0.16426 0.17318 0.17352 0.17856 0.18938 0.19650 0.21645 0.22261 0.22575 0.23591 0.25842 0.26259 0.26405 0.27131 0.27662 0.29539 0.30702 0.31810 0.33342 0.33802 0.34551 0.36443 0.36754 0.37214 0.37967 0.39112 0.40491 0.40574 0.42333 0.43393 0.43910 0.44943 0.46598 0.48221 0.48722 0.50459 0.51349 0.57899 0.58889 0.60433 0.61806 0.63038 0.63633 0.65769 0.65996 0.70393 0.72020 0.80083 0.82584 0.85704 0.88571 0.90637 0.91132 0.92948 0.93846 0.94884 0.97204 0.97913 0.98914 1.03207 1.05135 1.06179 1.06553 1.07676 1.12364 1.12851 1.13583 1.17018 1.18082 1.27852 1.29868 1.31004 1.39292 1.48813 1.55831 1.79985 22.28031 22.50872 22.53187 22.54733 22.55646 22.62468 22.63332 22.67432 22.77227 31.45211 31.48742 41.56633 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 O N N C C C C C C C C C H H H H H H H H H H H H H H -0.274930 -0.307649 -0.284023 -0.409009 -0.290714 0.365295 -0.351243 -0.377554 -0.223060 -0.196782 -0.257613 -0.632835 0.220530 0.228846 0.195712 0.227310 0.257606 0.247690 0.249335 0.273280 0.222325 0.226478 0.226943 0.214409 0.221911 0.227741 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.274930 -0.050043 -0.010743 0.040367 0.132307 0.365295 -0.103553 -0.128219 -0.000736 0.029696 -0.030670 0.031226 0.00000 -5.22968094e-01 5.72271641e-01 -3.88748931e-03 1.72818796e+02 -6.32349815e-01 1.09813988e+02 1.47340101e+00 8.31201073e-01 6.60199102e+01 -0.0008 -0.0004 0.0004 4.9583 8.7841 18.5344 24.0224 39.9046 62.8634 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 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 23.3985 39.6696 62.8302 75.1783 104.4119 151.1067 181.8312 231.3856 233.4235 257.3244 342.8586 412.9697 455.3866 481.0931 503.8796 584.6749 610.9593 692.8187 758.4845 759.0596 800.6395 820.0929 826.5145 845.8469 890.8935 951.8068 961.4940 979.7797 982.1958 991.7357 1023.3020 1042.8294 1080.3477 1082.8998 1086.6163 1106.6586 1122.7070 1161.5545 1167.0912 1179.2534 1221.3442 1252.1005 1268.9027 1313.9768 1317.7332 1378.6477 1392.3325 1404.9623 1422.3666 1444.0213 1452.0527 1474.2262 1485.4811 1488.8709 1493.2512 1497.0978 1592.1231 1613.0395 2919.1325 2950.0810 2960.4173 3022.7609 3024.7505 3053.4033 3086.1347 3127.1377 3135.9780 3154.8776 3163.3966 3172.3594 3339.3616 3361.3783 2.8040 3.4922 3.5160 2.8892 2.6083 2.1119 3.9109 5.0674 4.8697 1.2168 3.6489 2.9380 3.7748 4.3489 2.8585 5.9927 6.4328 2.0426 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