Gaussian 09 GINC-KIMIK2032 CBGUSER 000146687 EM64L-G09RevD.01 20-Jul-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 164.11979999999994 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,13,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,13.1/rA:19O1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:s1;;;s2s4;s4;s4;s5;s6;s2s9;s7;s8s11;s3s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11800.inp" -scrdir="/scratch/" chk=000146687.chk nprocshared=4 mem=7GB #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 000146687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 12 12 12 12 12 12 12 12 12 12 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 2 5 10 13 5 6 7 8 9 13 11 14 12 15 10 16 17 12 18 19 1.2794 1.396 1.3814 1.1564 1.4145 1.4003 1.4037 1.4014 1.3905 1.4346 1.3968 1.0872 1.3941 1.0867 1.3887 1.0871 1.0806 1.3939 1.0864 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 5 5 6 2 2 4 4 4 9 4 4 11 5 5 12 6 6 10 2 2 9 7 7 12 8 8 11 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 10 10 6 7 7 4 8 8 9 13 13 11 14 14 12 15 15 10 16 16 9 17 17 12 18 18 11 19 19 121.7378 118.6287 119.6335 119.0941 118.7819 122.1241 119.9671 119.7519 120.281 120.4324 122.3284 117.2391 120.5427 121.8995 117.5578 120.0268 121.5986 118.3746 119.6043 121.3242 119.0715 121.2687 115.043 123.6883 120.2516 119.8749 119.8735 120.1161 119.9619 119.922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 3 3 13 13 6 6 14 14 -1 -2 179.9974 estimate D2E/DX2|estimate D2E/DX2 179.9979 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 1 1 10 10 1 1 5 5 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 4 4 13 13 4 4 14 14 5 5 15 15 6 6 16 16 7 7 18 18 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 5 5 5 5 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 12 12 12 12 4 8 4 8 9 17 9 17 2 8 2 8 9 13 9 13 11 14 11 14 12 15 12 15 10 16 10 16 12 18 12 18 11 19 11 19 2 17 2 17 8 19 8 19 179.9782 -0.0218 0.0141 -179.9858 -179.9747 0.018 -0.0096 179.9832 -0.0093 179.9906 179.9998 -0.0002 -0.0001 -179.9812 179.9904 0.0094 -0.0045 179.9957 -179.9951 0.0051 -179.9952 0.0012 0.0048 -179.9988 0.0048 -179.9877 179.9867 -0.0058 0.0047 -179.9953 -179.9955 0.0045 -0.0047 179.9966 179.9988 0.0001 0.0001 -179.992 179.9928 0.0007 0.0 179.9986 180.0 -0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 114 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3870 LenP2D= 14054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.89D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01631 0.01833 0.01880 0.01931 0.02022 0.02030 0.02085 0.02095 0.02098 0.02119 0.02148 0.02150 0.02154 0.02168 0.02180 0.02227 0.07633 0.13215 0.15433 0.16000 0.16001 0.16013 0.16043 0.21885 0.22049 0.22457 0.23203 0.24558 0.24675 0.25168 0.26195 0.35075 0.35146 0.35209 0.35244 0.35315 0.35999 0.38044 0.39175 0.41047 0.42001 0.43543 0.43805 0.45623 0.45968 0.46105 0.46364 0.47824 0.50245 0.67899 1.17547 RFO step: Lambda=-2.29632075D-06. 1 2 0.00062279 0.00000059 0.00000050 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.50629 2.70664 2.60714 2.26458 2.71611 2.73362 2.70377 2.68114 2.66360 2.70474 2.64193 2.07001 2.64448 2.06502 2.65470 2.06515 2.06030 2.69872 2.06896 2.06870 2.09085 2.10887 2.08347 2.08046 2.05289 2.14984 2.09512 2.06531 2.12276 2.06786 2.10997 2.10536 2.10673 2.07185 2.10460 2.07997 2.06225 2.14097 2.11614 2.10167 2.06537 2.12332 1.99944 2.16043 2.10403 2.09021 2.08895 2.10000 2.09124 2.09195 3.13239 3.14124 3.14157 -0.00002 0.00001 -3.14158 -3.14158 0.00001 -0.00001 3.14158 0.00000 3.14159 -3.14159 0.00000 -0.00001 -3.14158 3.14158 0.00001 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14158 3.14158 -0.00001 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00020 0.00002 -0.00037 -0.00102 -0.00013 0.00013 0.00011 0.00016 -0.00018 0.00018 0.00008 -0.00003 0.00007 -0.00004 0.00039 -0.00003 -0.00002 0.00006 0.00002 0.00000 0.00004 -0.00011 0.00007 0.00002 0.00009 -0.00011 -0.00003 0.00003 -0.00001 0.00001 -0.00013 0.00012 -0.00008 0.00018 -0.00010 -0.00003 0.00000 0.00003 -0.00010 0.00011 -0.00001 0.00003 0.00014 -0.00017 0.00002 0.00003 -0.00005 0.00001 0.00008 -0.00009 0.00000 0.00003 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 0.00000 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 -0.00022 -0.00046 -0.00013 -0.00049 -0.00035 -0.00024 -0.00013 -0.00016 -0.00032 0.00012 0.00000 -0.00011 -0.00010 0.00000 0.00006 -0.00008 -0.00023 -0.00025 -0.00012 -0.00013 -0.00013 0.00013 0.00000 0.00008 0.00004 -0.00013 -0.00001 -0.00008 0.00010 0.00009 -0.00001 -0.00008 -0.00013 0.00047 -0.00035 -0.00007 0.00025 -0.00018 -0.00024 0.00009 0.00015 0.00008 0.00016 -0.00024 0.00006 0.00007 -0.00013 -0.00001 0.00013 -0.00013 0.00125 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00061 0.00045 -0.00093 -0.00048 -0.00023 0.00057 0.00038 0.00052 -0.00025 0.00032 0.00013 -0.00002 0.00018 -0.00014 0.00085 -0.00003 0.00011 0.00032 0.00014 0.00011 0.00028 -0.00058 0.00030 0.00007 0.00030 -0.00038 -0.00023 0.00024 -0.00002 0.00000 -0.00076 0.00076 -0.00031 0.00066 -0.00035 -0.00016 -0.00041 0.00057 -0.00018 0.00051 -0.00033 0.00004 0.00096 -0.00100 0.00013 0.00021 -0.00034 0.00005 0.00051 -0.00056 -0.00083 0.00218 0.00004 0.00003 -0.00002 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00005 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00006 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00039 -0.00001 -0.00106 -0.00097 -0.00058 0.00033 0.00025 0.00035 -0.00057 0.00044 0.00012 -0.00013 0.00008 -0.00014 0.00091 -0.00010 -0.00011 0.00008 0.00003 -0.00003 0.00015 -0.00045 0.00029 0.00016 0.00035 -0.00050 -0.00024 0.00016 0.00008 0.00009 -0.00077 0.00068 -0.00043 0.00113 -0.00070 -0.00023 -0.00015 0.00039 -0.00042 0.00060 -0.00018 0.00012 0.00112 -0.00124 0.00019 0.00028 -0.00047 0.00005 0.00065 -0.00069 0.00041 0.00215 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00005 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 2.50668 2.70662 2.60608 2.26362 2.71553 2.73395 2.70401 2.68149 2.66303 2.70518 2.64206 2.06988 2.64456 2.06488 2.65561 2.06504 2.06019 2.69880 2.06898 2.06867 2.09100 2.10842 2.08376 2.08062 2.05323 2.14934 2.09488 2.06547 2.12284 2.06795 2.10920 2.10604 2.10630 2.07298 2.10391 2.07973 2.06210 2.14135 2.11573 2.10227 2.06519 2.12344 2.00056 2.15919 2.10422 2.09048 2.08848 2.10004 2.09188 2.09126 3.13280 3.14339 -3.14158 0.00001 -0.00001 3.14158 3.14158 -0.00002 0.00002 -3.14158 0.00001 -3.14158 -3.14159 0.00000 -0.00002 3.14156 3.14159 -0.00002 0.00000 -3.14159 3.14158 -0.00001 3.14159 0.00000 -0.00001 3.14159 0.00002 -3.14159 -3.14156 0.00002 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00003 3.14157 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001016 0.000134 0.003229 0.000623 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.806422e-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 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 2 5 10 13 5 6 7 8 9 13 11 14 12 15 10 16 17 12 18 19 1.3263 1.4323 1.3796 1.1984 1.4373 1.4466 1.4308 1.4188 1.4095 1.4313 1.3981 1.0954 1.3994 1.0928 1.4048 1.0928 1.0903 1.4281 1.0948 1.0947 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 1 5 5 5 6 2 2 4 4 4 9 4 4 11 5 5 12 6 6 10 2 2 9 7 7 12 8 8 11 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 10 10 6 7 7 4 8 8 9 13 13 11 14 14 12 15 15 10 16 16 9 17 17 12 18 18 11 19 19 119.7967 120.8292 119.3741 119.2016 117.6217 123.1767 120.0414 118.3334 121.6251 118.4795 120.8924 120.6281 120.707 118.7081 120.585 119.1734 118.1582 122.6684 121.2461 120.4169 118.337 121.6573 114.5592 123.7835 120.5519 119.7599 119.6881 120.3209 119.819 119.8601 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 A31 3 13 6 14 -1 179.4727 -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 1 1 10 10 1 1 5 5 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 4 4 13 13 4 4 14 14 5 5 15 15 6 6 16 16 7 7 18 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 5 5 5 5 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 12 12 12 4 8 4 8 9 17 9 17 2 8 2 8 9 13 9 13 11 14 11 14 12 15 12 15 10 16 10 16 12 18 12 18 11 19 11 19 2 17 2 17 8 19 8 -180.001 -0.0009 0.0005 180.0006 180.0008 0.0008 -0.0007 -180.0007 0.0001 -180.0001 -179.9998 0.0 -0.0004 180.0005 179.9995 0.0003 -0.0003 -180.0 179.9999 0.0001 180.0001 -0.0002 0.0003 180.0 0.0002 -179.9995 -180.0007 -0.0003 0.0002 180.0002 180.0 -0.0001 -0.0003 -180.0002 -180.0 0.0002 0.0004 180.0004 180.0 0.0001 0.0001 -180.0001 180.0001 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:11,12,7,8,9,10,13,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,13.1/rA:19O1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:s1;;;s2s4;s4;s4;s5;s6;s2s9;s7;s8s11;s3s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.279406 0.000000 6.659450 5.381948 0.000000 3.613325 2.433604 3.543188 0.000000 2.337694 1.396017 4.878475 1.414512 0.000000 4.071569 2.792730 2.590989 1.400257 2.426470 0.000000 4.762592 3.704434 3.671205 1.403657 2.425495 2.453829 0.000000 2.767457 2.419607 5.974621 2.442110 1.401406 3.711419 2.797058 0.000000 3.564860 2.414157 3.456099 2.422080 2.792598 1.390454 3.718705 4.193979 0.000000 2.288853 1.381424 4.792770 2.785724 2.400891 2.401974 4.188973 3.679915 1.388665 0.000000 4.979389 4.190752 5.036803 2.431842 2.794761 3.724922 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13265 0.85900 0.97517 0.96210 0.97250 1.24433 1.10542 0.25032 0.39823 0.40064 1.15935 0.83074 0.86886 0.64095 0.98792 1.02434 1.02227 0.05532 0.08872 0.34772 1.16035 0.82966 0.94553 0.75024 1.05244 0.85363 0.83739 0.15594 0.19230 0.21796 1.17425 0.81371 0.75899 0.40982 0.91795 0.94911 0.79255 -0.17363 -0.10645 0.20646 1.17422 0.81381 0.76137 0.30587 0.96434 0.81947 0.85224 -0.10102 -0.00654 0.20409 1.17418 0.81398 0.75088 0.35418 0.88534 0.93571 0.85308 -0.10741 -0.13961 0.22291 1.17433 0.81397 0.75253 0.56339 0.95781 0.91797 0.76028 0.14875 0.04907 0.22586 1.17433 0.81404 0.75400 0.53870 0.95145 0.93259 0.75139 0.15376 0.08032 0.21689 1.17433 0.81398 0.75410 0.55507 0.94938 0.93527 0.75684 0.11536 0.00307 0.22545 1.17429 0.81415 0.76296 0.45881 0.85672 0.94031 0.82710 0.06179 0.16940 0.21156 1.17439 0.81406 0.75771 0.53121 0.92414 0.95710 0.74000 -0.03748 0.15559 0.23219 1.17438 0.81410 0.75746 0.52754 0.94578 0.93052 0.74788 0.07093 0.00336 0.23251 1.17452 0.81353 0.78128 0.30219 0.94088 0.82532 0.80699 0.17515 0.24703 0.20234 0.51534 0.21895 0.51018 0.19415 0.51231 0.22502 0.51154 0.19569 0.51850 0.23581 0.51809 0.23460 -1.7341 -0.8779 0.0006 1.9437 -90.4657 -64.2297 -76.3276 15.2157 0.0009 0.0001 -13.4580 12.7779 0.6801 15.2157 0.0009 0.0001 -76.7966 -10.9219 -0.0008 14.9034 -4.5763 0.0084 2.8608 4.3676 -0.0004 -0.0068 -1883.3353 -1054.7473 -79.3466 152.0530 0.0376 67.9998 -0.0076 -0.0003 -0.0066 -478.5546 -283.7442 -232.6421 -0.0016 -0.0040 -12.9618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:11,12,7,8,9,10,13,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,13.1/rA:19O1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:s1;;;s2s4;s4;s4;s5;s6;s2s9;s7;s8s11;s3s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.326272 0.000000 6.815808 5.489614 0.000000 3.692952 2.485660 3.589730 0.000000 2.387126 1.432290 4.953534 1.437303 0.000000 4.186460 2.860194 2.629625 1.446569 2.487404 0.000000 4.840659 3.771922 3.725536 1.430773 2.453533 2.530782 0.000000 2.766442 2.448129 6.071442 2.493474 1.418796 3.799980 2.845238 0.000000 3.643027 2.431313 3.564413 2.454351 2.819971 1.409518 3.788930 4.238130 0.000000 2.353263 1.379639 4.911294 2.828878 2.427631 2.452434 4.258104 3.708029 1.404806 0.000000 5.025600 4.244127 5.092713 2.458566 2.811971 3.800434 1.398051 2.452680 4.911489 5.076769 0.000000 4.165643 3.727676 6.122750 2.854604 2.430422 4.300285 2.454343 1.399401 5.094455 4.857454 1.428102 0.000000 5.617471 4.291260 1.198367 2.503437 3.804525 1.431286 2.964541 4.995781 2.467980 3.760286 4.362083 5.211531 0.000000 5.814876 4.658689 3.055550 2.180067 3.445822 2.759889 1.095404 3.940640 4.155506 4.911126 2.170919 3.451208 2.620809 0.000000 2.385373 2.631093 7.053652 3.465592 2.161111 4.648173 3.937379 1.092759 4.829705 4.006643 3.461090 2.191644 5.936238 5.032711 0.000000 4.502509 3.401958 3.563382 3.455105 3.912190 2.177327 4.697731 5.329800 1.092830 2.150618 5.906102 6.171562 2.707481 4.891288 5.893623 0.000000 2.516789 2.083855 5.765433 3.917260 3.382983 3.460769 5.344982 4.531579 2.205784 1.090266 6.117614 5.780759 4.670074 5.996546 4.621834 2.530388 0.000000 6.093074 5.338879 5.554373 3.448953 3.906784 4.688637 2.161656 3.439065 5.894280 6.149275 1.094844 2.187908 5.015067 2.498865 4.365768 6.844396 7.199874 0.000000 4.816087 4.609008 7.154652 3.949257 3.425643 5.394993 3.440876 2.163391 6.160654 5.827759 2.189659 1.094710 6.282127 4.349935 2.533779 7.244032 6.690459 2.515394 0.000000 1.1292140 0.8209569 0.4753614 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3862 LenP2D= 13978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.14D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -568.365731735381 -568.421546269263 -0.055814533882 -568.381013281072 0.040532988190 -568.021903940391 0.359109340681 -568.021954961388 -0.000051020997 -567.870209383812 0.151745577577 -568.228444339788 -0.358234955976 -568.233091937321 -0.004647597533 -568.581441580891 -0.348349643571 -568.573726054512 0.007715526380 -568.563901059154 0.009824995358 -568.582112527106 -0.018211467952 -568.583804166399 -0.001691639293 -568.583823807593 -0.000019641194 -568.583824692299 -0.000000884706 -568.583824814599 -0.000000122301 -568.583824823516 -0.000000008917 -568.583824828964 -0.000000005447 -568.583824829051 -0.000000000088 -568.583824829078 -0.000000000026 -568.583824829083 -0.000000000005 -568.583824829 21 5.666846914644e+02 -2.723033926860e+03 8.882040897897e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.82249213e-01 -3.45402157e-01 2.27147019e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.047468987 0.016250445 0.000010619 0.033994087 0.011659040 -0.000053563 0.084079831 -0.035367867 -0.000017950 -0.001520179 -0.006610156 -0.000001951 -0.007102921 -0.011004502 0.000020663 0.039500637 0.005521722 -0.000016211 -0.005879439 -0.024270480 0.000001853 -0.017918460 -0.005144896 0.000005333 0.000164754 0.009148609 0.000003584 -0.000389264 0.000533200 0.000017121 0.019371348 -0.008357817 0.000002488 -0.015471519 0.007484391 -0.000004246 -0.083598812 0.030079202 0.000028592 0.007292938 0.002570648 0.000002242 -0.000842258 0.007703751 -0.000000199 0.002839479 0.001725420 0.000002749 -0.002833500 0.005968780 0.000001551 0.001214670 -0.005769549 -0.000001756 -0.005432404 -0.002119942 -0.000000919 0.084079831 0.020464010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -568.596518563454 -568.596608313005 -0.000089749551 -568.596577616902 0.000030696103 -568.596610766427 -0.000033149525 -568.596614336135 -0.000003569708 -568.596615451428 -0.000001115293 -568.596650643745 -0.000035192317 -568.596650613449 0.000000030296 -568.596650619175 -0.000000005726 -568.596650723898 -0.000000104723 -568.596650780481 -0.000000056584 -568.596650784149 -0.000000003668 -568.596650784394 -0.000000000245 -568.596650784406 -0.000000000013 -568.596650784404 0.000000000002 -568.596650784 15 5.658352971305e+02 -2.701099473258e+03 8.777893369512e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 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 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 -18.772467 -14.157063 -14.031340 -9.983200 -9.975305 -9.973727 -9.966795 -9.964378 -9.959336 -9.940143 -9.939720 -9.939431 -9.937339 -1.032565 -0.859173 -0.845974 -0.802633 -0.768299 -0.728149 -0.706756 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1.635879 22.228453 22.443213 22.498670 22.546532 22.579804 22.613772 22.650377 22.654985 22.709614 22.747223 31.404713 31.477191 41.508856 29.118956 22.045803 22.048064 15.953079 15.954447 15.954097 15.953117 15.947409 15.954022 15.955280 15.955378 15.954603 15.954131 2.351703 1.942906 2.141201 1.643607 1.928831 1.680954 1.671285 1.778478 1.620563 1.517316 1.417604 1.450566 1.425117 1.989795 1.327715 1.359558 1.505127 1.289827 1.353070 1.807714 1.195674 1.470940 1.079350 1.489991 1.946417 1.528242 1.390490 1.193960 1.337440 2.420343 1.913478 1.886453 1.471786 1.532911 1.886555 1.851548 1.773800 2.165342 1.452824 1.468698 2.012223 1.605698 1.483553 1.589024 1.412604 1.611571 1.337135 1.600908 1.193808 1.502270 1.842299 1.257736 1.443368 1.608314 1.491327 1.278209 1.465866 1.336426 2.004216 1.731769 1.863283 1.366720 1.394058 2.159576 1.368450 1.600758 1.814635 1.445882 2.394536 2.107515 1.510921 2.193964 1.517612 2.086395 1.690580 1.923839 1.526868 1.920347 1.617439 2.789270 2.127236 2.498586 2.443115 2.381249 3.365185 1.952558 1.965916 2.272121 2.184798 2.580580 2.201031 2.399353 2.044640 2.379138 2.568387 4.032124 2.801037 2.688783 2.769934 2.970111 2.830030 2.985127 2.882372 2.920057 3.246407 2.882152 2.668769 2.739564 2.854519 2.828932 2.855251 3.298756 3.690268 3.364612 3.309152 5.068431 57.412276 57.405721 57.409572 57.400938 57.411418 57.404100 57.399171 57.402176 57.390210 57.379445 80.069193 80.058825 105.847006 5.658352971305D+02 PT675.400S 2017-07-20T16:09:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N C C C C C C C C C C H H H H H H -0.300350 -0.026183 0.004566 0.257243 0.212140 0.256760 -0.363960 -0.367461 -0.282849 -0.277102 -0.248910 -0.204468 -0.269245 0.265709 0.295674 0.262670 0.292766 0.245690 0.247308 0.00000 -9.97373 -9.96679 -9.96438 -9.95934 -9.94014 -9.93972 -9.93943 -9.93734 -1.03257 -0.85917 -0.84597 -0.80263 -0.76830 -0.72815 -0.70676 -0.63928 -0.62239 -0.58971 -0.53334 -0.50956 -0.50390 -0.45372 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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 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 -18.77247 -14.15706 -14.03134 -9.98320 -9.97530 -9.97373 -9.96679 -9.96438 -9.95934 -9.94014 -9.93972 -9.93943 -9.93734 -1.03257 -0.85917 -0.84597 -0.80263 -0.76830 -0.72815 -0.70676 -0.63928 -0.62239 -0.58971 -0.53334 -0.50956 -0.50390 -0.45372 -0.44773 -0.44466 -0.42434 -0.41636 -0.40467 -0.39392 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13275 0.85893 0.98132 0.96680 0.91870 1.25455 1.11156 0.24764 0.42184 0.41543 1.15943 0.83073 0.86548 0.67757 0.97462 1.00936 1.01379 0.05812 0.10004 0.35371 1.16046 0.82960 0.95347 0.77591 1.01893 0.84716 0.83110 0.16678 0.20458 0.23214 1.17434 0.81377 0.75476 0.47298 0.89716 0.93255 0.78121 -0.18572 -0.10514 0.21444 1.17432 0.81383 0.75951 0.37452 0.95279 0.80050 0.83782 -0.11481 -0.01428 0.21217 1.17424 0.81404 0.74987 0.37439 0.87557 0.92407 0.84354 -0.11916 -0.14645 0.22797 1.17437 0.81400 0.75283 0.57108 0.95494 0.90529 0.75715 0.14008 0.05150 0.22994 1.17436 0.81404 0.75474 0.55110 0.94246 0.93017 0.74741 0.15016 0.07407 0.21859 1.17437 0.81402 0.75381 0.56614 0.94001 0.92603 0.75483 0.11427 0.00746 0.22983 1.17432 0.81419 0.76348 0.46587 0.85181 0.93750 0.82043 0.06574 0.15738 0.21115 1.17442 0.81410 0.75734 0.54193 0.91227 0.95079 0.73809 -0.03768 0.15062 0.23526 1.17442 0.81413 0.75689 0.54706 0.93446 0.92433 0.74198 0.06951 0.00902 0.23573 1.17457 0.81361 0.78371 0.33199 0.92461 0.81637 0.79498 0.15884 0.24841 0.20976 0.51159 0.22715 0.50538 0.19502 0.50970 0.23250 0.50704 0.20535 0.51415 0.24504 0.51397 0.24339 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N C C C C C C C C C C H H H H H H -0.309509 -0.042850 -0.020126 0.249665 0.203623 0.281929 -0.351177 -0.357116 -0.280766 -0.261864 -0.237131 -0.207550 -0.256844 0.261260 0.299604 0.257798 0.287604 0.240809 0.242642 0.00000 -6.20611425e-01 -3.09091752e-01 -1.73816797e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5774 -0.7856 -0.0004 1.7623 -90.9358 -64.0255 -77.0392 15.6507 -0.0019 0.0005 -13.6023 13.3080 0.2943 15.6507 -0.0019 0.0005 -77.7670 -8.2375 0.0032 13.8595 -3.6726 -0.0069 2.5405 4.8766 -0.0002 0.0015 -1952.6216 -1073.4382 -80.7987 166.6511 -0.0527 78.0098 0.0029 -0.0182 0.0014 -495.8121 -295.5111 -239.0536 0.0085 -0.0083 -10.6945 0 -568.5966508 5.913E-9 2.847E-4 -10.1129856,9.8941624,0.2188232,11.6358976,-0.0014453,0.0003409 C01 [X(C10H6N2O1)] -0.6206114 -0.3090918 -0.0001738 @ -0.000152682 0.000137339 0.000000908 0.000554215 -0.000005092 -0.000002866 -0.000922919 0.000427113 -0.000014468 -0.000397933 0.000071037 -0.000000793 0.000225915 0.000024556 0.000000886 -0.000079698 0.000414849 -0.000012137 0.000329264 0.000049932 0.000000293 -0.000180182 -0.000006080 0.000000666 0.000506860 -0.000272314 -0.000001140 -0.000924761 -0.000052192 0.000001798 0.000029682 -0.000060834 -0.000000115 -0.000088969 0.000026368 -0.000000392 0.001050731 -0.000579909 0.000027400 -0.000088337 -0.000102603 -0.000000010 0.000045068 -0.000013542 -0.000000035 -0.000059014 0.000028687 -0.000000341 0.000147114 0.000007203 0.000000285 -0.000036947 -0.000022696 0.000000029 0.000042592 -0.000071822 0.000000032 164.11979999999994 AuxInfo=1/0/N:11,12,7,8,9,10,13,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,13.1/rA:19O1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:s1;;;s2s4;s4;s4;s5;s6;s2s9;s7;s8s11;s3s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000146687 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C10H6N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,13,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,13.1/rA:19O1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:s1;;;s2s4;s4;s4;s5;s6;s2s9;s7;s8s11;s3s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19671.inp" -scrdir="/scratch/" chk=000146687-Freq.chk nprocshared=4 mem=7GB #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 000146687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 12 12 12 12 12 12 12 12 12 12 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001061 0.000282 0.002263 0.000695 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.092540e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 688.8781926043 142 336 142 44 44 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:11,12,7,8,9,10,13,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,13.1/rA:19O1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:s1;;;s2s4;s4;s4;s5;s6;s2s9;s7;s8s11;s3s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.326272 0.000000 6.815809 5.489614 0.000000 3.692952 2.485660 3.589731 0.000000 2.387126 1.432290 4.953534 1.437303 0.000000 4.186460 2.860194 2.629626 1.446570 2.487404 0.000000 4.840659 3.771922 3.725536 1.430772 2.453532 2.530782 0.000000 2.766442 2.448129 6.071442 2.493473 1.418795 3.799980 2.845237 0.000000 3.643028 2.431314 3.564413 2.454352 2.819971 1.409517 3.788930 4.238130 0.000000 2.353264 1.379639 4.911294 2.828878 2.427631 2.452434 4.258103 3.708029 1.404807 0.000000 5.025601 4.244127 5.092713 2.458566 2.811972 3.800434 1.398051 2.452680 4.911489 5.076769 0.000000 4.165643 3.727676 6.122751 2.854603 2.430422 4.300286 2.454343 1.399401 5.094455 4.857454 1.428103 0.000000 5.617471 4.291260 1.198367 2.503437 3.804524 1.431286 2.964541 4.995780 2.467980 3.760285 4.362082 5.211531 0.000000 5.814877 4.658689 3.055550 2.180067 3.445822 2.759890 1.095404 3.940639 4.155506 4.911126 2.170918 3.451208 2.620809 0.000000 2.385373 2.631093 7.053653 3.465593 2.161111 4.648173 3.937379 1.092760 4.829705 4.006643 3.461091 2.191644 5.936238 5.032711 0.000000 4.502510 3.401958 3.563382 3.455105 3.912190 2.177326 4.697730 5.329799 1.092829 2.150618 5.906102 6.171562 2.707481 4.891288 5.893624 0.000000 2.516789 2.083855 5.765433 3.917260 3.382982 3.460768 5.344981 4.531578 2.205784 1.090265 6.117614 5.780758 4.670073 5.996546 4.621834 2.530388 0.000000 6.093074 5.338878 5.554372 3.448952 3.906784 4.688637 2.161656 3.439065 5.894280 6.149275 1.094843 2.187908 5.015067 2.498865 4.365768 6.844395 7.199873 0.000000 4.816086 4.609008 7.154653 3.949257 3.425643 5.394993 3.440876 2.163391 6.160654 5.827759 2.189659 1.094710 6.282127 4.349935 2.533779 7.244032 6.690458 2.515394 0.000000 C10H6N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:11,12,7,8,9,10,13,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,13.1/rA:19O1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:s1;;;s2s4;s4;s4;s5;s6;s2s9;s7;s8s11;s3s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 1.1292141 0.8209569 0.4753614 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= 4095 NPrTT= 21612 LenC2= 3862 LenP2D= 13978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.14D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -568.385802258024 -568.418499148763 -0.032696890740 -568.335950134703 0.082549014060 -568.019858987906 0.316091146797 -568.019973306217 -0.000114318312 -567.278629833010 0.741343473207 -568.064907555208 -0.786277722198 -567.782050758350 0.282856796858 -568.559728390041 -0.777677631691 -568.544395368628 0.015333021414 -568.519961557839 0.024433810789 -568.594387805582 -0.074426247743 -568.596552641973 -0.002164836391 -568.596637051384 -0.000084409411 -568.596644306716 -0.000007255333 -568.596644795884 -0.000000489168 -568.596644937297 -0.000000141413 -568.596644943836 -0.000000006540 -568.596644943971 -0.000000000135 -568.596644944012 -0.000000000040 -568.596644944006 0.000000000005 -568.596644944 21 5.658353525982e+02 -2.701099567891e+03 8.777893777442e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014649. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.19D-15 1.67D-09 XBig12= 1.28D+03 3.12D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.19D-15 1.67D-09 XBig12= 9.35D+02 9.65D+00. 57 vectors produced by pass 2 Test12= 7.19D-15 1.67D-09 XBig12= 3.32D+00 2.62D-01. 57 vectors produced by pass 3 Test12= 7.19D-15 1.67D-09 XBig12= 2.57D-03 6.99D-03. 51 vectors produced by pass 4 Test12= 7.19D-15 1.67D-09 XBig12= 7.43D-07 1.33D-04. 14 vectors produced by pass 5 Test12= 7.19D-15 1.67D-09 XBig12= 8.54D-11 1.15D-06. 2 vectors produced by pass 6 Test12= 7.19D-15 1.67D-09 XBig12= 9.72D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 295 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.551 7.050 158.765 -0.005 -0.001 46.529 594.239 115.254 383.201 -0.020 -0.008 68.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT735.900S 2017-07-20T16:12:34.000+02:00 -18.77246 -14.15706 -14.03134 -9.98320 -9.97531 -9.97372 -9.96679 -9.96438 -9.95934 -9.94014 -9.93972 -9.93943 -9.93734 -1.03256 -0.85917 -0.84597 -0.80263 -0.76830 -0.72815 -0.70676 -0.63928 -0.62239 -0.58971 -0.53334 -0.50956 -0.50390 -0.45372 -0.44773 -0.44466 -0.42434 -0.41636 -0.40467 -0.39392 -0.37307 -0.35023 -0.34547 -0.33903 -0.31576 -0.31112 -0.29887 -0.26718 -0.25888 -0.22485 -0.20890 -0.13028 -0.08206 -0.06261 -0.03220 -0.01971 0.03849 0.05884 0.07926 0.08666 0.10930 0.11149 0.11433 0.12777 0.13249 0.13520 0.15601 0.16630 0.19090 0.21444 0.22559 0.22770 0.23203 0.23978 0.25019 0.26388 0.27087 0.27154 0.30214 0.30536 0.31831 0.31842 0.32645 0.33611 0.34764 0.35147 0.35425 0.36478 0.37344 0.37918 0.38294 0.39549 0.40940 0.41049 0.42143 0.43932 0.46649 0.46805 0.49562 0.51396 0.54359 0.55214 0.57911 0.58322 0.59858 0.60757 0.61438 0.62334 0.64242 0.66423 0.70884 0.71914 0.74811 0.76444 0.81670 0.83905 0.87826 0.88008 0.92073 0.93679 0.95000 0.96988 0.97619 1.00136 1.04738 1.09840 1.12175 1.13671 1.16458 1.20909 1.27821 1.33354 1.36432 1.41171 1.44962 1.63587 22.22845 22.44321 22.49867 22.54653 22.57980 22.61377 22.65038 22.65499 22.70961 22.74722 31.40472 31.47719 41.50886 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N C C C C C C C C C C H H H H H H -0.309518 -0.042773 -0.020135 0.249747 0.203606 0.281887 -0.351181 -0.357200 -0.280704 -0.261937 -0.237155 -0.207547 -0.256830 0.261258 0.299617 0.257799 0.287609 0.240819 0.242639 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.309518 -0.042773 -0.020135 0.249747 0.203606 0.281887 -0.089923 -0.057583 -0.022906 0.025672 0.003663 0.035093 -0.256830 0.00000 -6.03394403e-01 3.41496806e-01 1.73411452e-04 1.86550784e+02 7.05028150e+00 1.58764626e+02 -4.52451184e-03 -1.12886622e-03 4.65286107e+01 -10.2137 -0.0008 -0.0005 0.0007 5.2957 6.3680 94.1113 128.6559 131.1183 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 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 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