Gaussian 09 GINC-KIMIK2033 CBGUSER 000163098 EM64L-G09RevD.01 5-Sep-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 202.1445999999999 0 1 AuxInfo=1/0/N:13,14,15,10,11,12,16,4,6,7,5,8,9,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:23O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;s4;s5;s1s6;s2s7s8;s4;s6;s7;s10;s11s13;s12;s3s15;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12750.inp" -scrdir="/scratch/" chk=000163098.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 000163098 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 4 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 15 15 16 8 9 5 16 5 6 10 7 8 11 9 12 9 13 17 14 18 15 19 14 20 21 16 22 23 1.2212 1.2207 1.3574 1.3532 1.4727 1.4068 1.4076 1.3935 1.476 1.4013 1.4697 1.3952 1.5021 1.3983 1.0881 1.3916 1.0866 1.3874 1.0861 1.3905 1.0863 1.0858 1.3824 1.0838 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 3 3 4 4 4 8 5 5 9 1 1 6 2 2 7 4 4 13 6 6 14 7 7 15 10 10 14 11 11 13 12 12 16 3 3 15 3 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 13 13 13 14 14 14 15 15 15 16 16 16 16 6 10 10 4 7 7 8 11 11 9 12 12 6 9 9 7 8 8 13 17 17 14 18 18 15 19 19 14 20 20 13 21 21 16 22 22 15 23 23 117.9314 120.818 121.9926 117.1895 116.9973 121.2254 121.7773 119.5949 121.5915 118.8136 119.9381 119.6985 120.3634 122.9991 117.9033 119.0976 122.9553 118.2706 118.774 121.4142 120.9598 117.626 119.8419 121.3012 118.8569 119.3018 121.4125 119.2857 120.1671 119.8509 119.982 119.7958 120.106 120.0982 117.7414 121.0982 121.1605 124.1016 115.0804 120.8181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 16 16 5 5 6 6 10 10 5 5 10 10 5 5 6 6 3 3 4 4 4 4 11 11 4 4 8 8 5 5 12 12 5 5 9 9 1 1 6 6 4 4 17 17 6 6 18 18 7 7 19 19 10 10 20 20 12 12 22 22 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 5 5 16 16 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 4 7 15 23 3 7 3 7 8 11 8 11 13 17 13 17 9 12 9 12 1 9 1 9 14 18 14 18 2 8 2 8 15 19 15 19 2 7 2 7 14 20 14 20 13 21 13 21 16 22 16 22 11 21 11 21 3 23 3 23 -179.9907 -0.0192 0.0079 -179.9976 179.9191 -0.0523 -0.0671 179.9616 0.0383 -179.9865 -179.9749 0.0003 179.9958 -0.0188 0.0092 179.9945 -179.9786 0.0252 -0.0085 179.9953 -179.9924 0.0321 0.0317 -179.9438 -0.0047 -179.9941 179.9707 -0.0187 -179.922 0.0781 0.0742 -179.9258 -0.0191 179.9982 179.9847 0.0021 -0.0667 179.9333 179.9101 -0.0899 -0.0143 179.9908 179.9999 0.005 -0.0003 179.997 179.9894 -0.0133 0.008 -179.9921 179.991 -0.0091 0.0096 -179.9877 -179.9955 0.0072 -0.0024 -179.9966 179.9977 0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 138 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 32235 LenC2= 5660 LenP2D= 19783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.30D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00892 0.00986 0.01001 0.01551 0.01569 0.01760 0.01789 0.01854 0.01986 0.02050 0.02082 0.02134 0.02161 0.02179 0.02204 0.02207 0.02234 0.02285 0.02302 0.02319 0.12551 0.16000 0.16000 0.16000 0.16001 0.16051 0.16163 0.22016 0.22227 0.22649 0.23546 0.24029 0.24943 0.24972 0.25000 0.25014 0.25108 0.25594 0.30862 0.33332 0.34364 0.35041 0.35092 0.35226 0.35252 0.35278 0.35328 0.35430 0.35593 0.40416 0.41356 0.41775 0.43100 0.44748 0.45601 0.45896 0.46402 0.47754 0.48208 0.52188 0.53512 0.86530 0.94975 RFO step: Lambda=-1.53878671D-06. 1 2 3 0.00065205 0.00000142 0.00000000 0.00000126 0.00000087 0.00000087 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.38594 2.38445 2.59584 2.57048 2.80214 2.70106 2.67671 2.70076 2.81466 2.68199 2.81483 2.68020 2.93986 2.66594 2.06608 2.66060 2.06923 2.65757 2.06885 2.67881 2.06997 2.06898 2.68001 2.06672 2.07118 2.06306 2.10517 2.09773 2.08029 2.04974 2.12557 2.10788 2.12216 2.09197 2.06905 2.12149 2.07486 2.08683 2.14548 2.08225 2.05546 2.13416 2.09481 2.05421 2.10224 2.05936 2.12158 2.10312 2.05985 2.12021 2.08158 2.06869 2.13291 2.10112 2.08873 2.09333 2.08762 2.09733 2.09823 2.06260 2.12091 2.09967 2.15870 2.01877 2.10571 -3.14157 -0.00005 0.00000 -3.14158 3.14152 0.00000 -0.00006 -3.14159 0.00006 3.14159 -3.14154 -0.00002 -3.14156 0.00002 0.00004 -3.14157 -3.14148 0.00009 0.00004 -3.14157 -3.14086 -0.00015 0.00080 3.14151 -0.00001 -3.14159 3.14151 -0.00007 -3.14054 -0.00013 0.00107 3.14148 -0.00008 3.14156 3.14150 -0.00006 -0.00182 3.14092 3.14062 0.00018 -0.00003 3.14154 3.14157 -0.00004 0.00002 -3.14157 -3.14159 0.00001 0.00003 -3.14155 3.14158 0.00000 0.00001 3.14159 -3.14157 0.00001 0.00001 3.14159 3.14159 -0.00002 -0.00001 -0.00006 -0.00005 -0.00026 0.00004 -0.00014 0.00016 -0.00023 -0.00018 0.00023 -0.00021 0.00013 -0.00044 -0.00020 -0.00001 -0.00027 -0.00005 -0.00025 -0.00001 0.00014 -0.00004 0.00000 0.00007 -0.00003 -0.00003 0.00004 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00002 -0.00011 0.00000 0.00011 -0.00009 0.00002 0.00007 -0.00004 -0.00006 0.00010 -0.00005 -0.00004 0.00010 0.00001 0.00002 -0.00003 -0.00003 0.00005 -0.00002 -0.00004 0.00000 0.00004 -0.00001 0.00007 -0.00005 0.00006 0.00001 -0.00007 -0.00001 0.00007 -0.00006 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 0.00005 0.00000 0.00001 -0.00004 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 0.00031 0.00030 -0.00008 -0.00019 -0.00009 -0.00012 0.00010 -0.00008 -0.00057 0.00027 -0.00037 0.00023 -0.00023 -0.00024 0.00005 -0.00026 0.00005 -0.00025 0.00001 0.00003 -0.00001 -0.00005 0.00009 -0.00005 0.00000 0.00005 -0.00011 -0.00009 0.00019 0.00016 0.00000 -0.00016 0.00020 -0.00026 0.00006 0.00011 -0.00006 -0.00005 0.00007 -0.00001 -0.00006 0.00003 -0.00004 0.00001 -0.00006 -0.00061 0.00067 0.00006 -0.00050 0.00044 0.00001 -0.00063 0.00062 -0.00002 0.00015 -0.00013 0.00008 0.00004 -0.00012 -0.00001 0.00032 -0.00031 0.00001 0.00018 -0.00019 0.00001 -0.00002 0.00001 0.00001 0.00004 0.00006 0.00002 0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00009 0.00003 -0.00009 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00011 0.00006 -0.00010 -0.00001 0.00000 -0.00002 -0.00001 -0.00011 0.00005 0.00000 0.00015 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00008 -0.00012 -0.00005 -0.00043 0.00022 -0.00022 0.00037 -0.00041 -0.00027 0.00046 -0.00047 0.00026 -0.00130 -0.00035 -0.00006 -0.00049 -0.00015 -0.00044 -0.00003 0.00032 -0.00010 0.00003 0.00017 -0.00003 -0.00008 0.00008 -0.00002 0.00015 -0.00012 -0.00005 -0.00013 0.00018 -0.00049 0.00010 0.00038 -0.00043 0.00016 0.00027 -0.00019 -0.00023 0.00042 -0.00022 -0.00012 0.00034 0.00008 0.00027 -0.00035 -0.00016 0.00044 -0.00028 -0.00013 0.00013 0.00001 -0.00009 0.00041 -0.00032 0.00019 0.00017 -0.00036 -0.00002 0.00031 -0.00029 0.00004 0.00012 -0.00016 -0.00002 0.00021 -0.00010 -0.00015 -0.00074 -0.00097 -0.00060 -0.00082 -0.00040 0.00009 -0.00055 -0.00006 -0.00006 -0.00007 0.00009 0.00008 -0.00067 -0.00023 -0.00044 0.00000 -0.00190 0.00296 -0.00239 0.00247 -0.00001 -0.00010 0.00047 0.00038 -0.00259 0.00299 -0.00303 0.00255 0.00013 -0.00004 0.00056 0.00039 0.00596 0.00051 0.00128 -0.00416 -0.00005 -0.00001 -0.00004 0.00000 0.00004 -0.00002 0.00014 0.00008 -0.00002 -0.00006 0.00015 0.00012 -0.00001 0.00005 -0.00005 0.00001 0.00001 0.00006 0.00004 0.00009 0.00023 0.00017 -0.00013 -0.00061 0.00013 -0.00034 0.00047 -0.00049 -0.00084 0.00073 -0.00084 0.00049 -0.00153 -0.00058 -0.00001 -0.00075 -0.00011 -0.00069 -0.00002 0.00035 -0.00011 -0.00002 0.00025 -0.00008 -0.00008 0.00013 -0.00013 0.00006 0.00007 0.00011 -0.00014 0.00002 -0.00029 -0.00015 0.00044 -0.00031 0.00010 0.00021 -0.00012 -0.00024 0.00036 -0.00020 -0.00016 0.00035 0.00001 -0.00034 0.00033 -0.00010 -0.00007 0.00016 -0.00012 -0.00050 0.00062 -0.00011 0.00055 -0.00044 0.00028 0.00020 -0.00048 -0.00003 0.00063 -0.00060 0.00005 0.00030 -0.00035 -0.00001 0.00019 -0.00009 -0.00013 -0.00071 -0.00090 -0.00057 -0.00077 -0.00042 0.00007 -0.00055 -0.00007 -0.00004 -0.00007 0.00009 0.00007 -0.00064 -0.00021 -0.00043 -0.00001 -0.00188 0.00286 -0.00236 0.00238 0.00000 -0.00009 0.00047 0.00038 -0.00254 0.00288 -0.00297 0.00245 0.00012 -0.00004 0.00054 0.00038 0.00585 0.00056 0.00128 -0.00401 -0.00005 -0.00001 -0.00003 0.00001 0.00004 -0.00002 0.00014 0.00008 -0.00002 -0.00005 0.00015 0.00011 -0.00001 0.00005 -0.00006 0.00000 0.00000 0.00005 0.00004 0.00009 2.38617 2.38462 2.59571 2.56987 2.80228 2.70072 2.67718 2.70027 2.81381 2.68271 2.81399 2.68069 2.93833 2.66536 2.06607 2.65985 2.06912 2.65688 2.06883 2.67916 2.06986 2.06896 2.68026 2.06664 2.07110 2.06319 2.10504 2.09779 2.08036 2.04985 2.12543 2.10790 2.12188 2.09182 2.06949 2.12118 2.07496 2.08704 2.14535 2.08201 2.05582 2.13397 2.09465 2.05456 2.10226 2.05902 2.12191 2.10302 2.05979 2.12037 2.08146 2.06819 2.13353 2.10101 2.08928 2.09289 2.08790 2.09753 2.09776 2.06257 2.12154 2.09907 2.15875 2.01907 2.10536 -3.14158 0.00014 -0.00009 3.14147 3.14081 -0.00091 -0.00063 3.14083 -0.00035 -3.14153 3.14109 -0.00008 3.14158 -0.00005 0.00013 -3.14150 3.14107 -0.00012 -0.00039 -3.14158 3.14044 0.00271 -0.00156 -3.13929 -0.00001 3.14150 -3.14120 0.00031 3.14011 0.00275 -0.00190 -3.13926 0.00004 3.14152 -3.14115 0.00032 0.00402 3.14148 -3.14129 -0.00383 -0.00009 3.14153 3.14154 -0.00002 0.00006 -3.14159 -3.14145 0.00009 0.00001 3.14158 -3.14146 0.00011 -0.00001 -3.14155 3.14156 0.00002 0.00001 -3.14155 -3.14156 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000444 0.000082 0.003413 0.000652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.823720e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 4 4 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 15 15 16 8 9 5 16 5 6 10 7 8 11 9 12 9 13 17 14 18 15 19 14 20 21 16 22 23 1.2626 1.2618 1.3737 1.3602 1.4828 1.4293 1.4165 1.4292 1.4895 1.4192 1.4895 1.4183 1.5557 1.4108 1.0933 1.4079 1.095 1.4063 1.0948 1.4176 1.0954 1.0949 1.4182 1.0937 1.096 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 3 3 4 4 4 8 5 5 9 1 1 6 2 2 7 4 4 13 6 6 14 7 7 15 10 10 14 11 11 13 12 12 16 3 3 15 3 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 13 13 13 14 14 14 15 15 15 16 16 16 16 6 10 10 4 7 7 8 11 11 9 12 12 6 9 9 7 8 8 13 17 17 14 18 18 15 19 19 14 20 20 13 21 21 16 22 22 15 23 23 118.2046 120.6171 120.1911 119.1917 117.4413 121.7862 120.7725 121.591 119.8613 118.5477 121.5526 118.8806 119.5668 122.9267 119.3042 117.7691 122.2784 120.0239 117.6976 120.4496 117.9928 121.5576 120.4999 118.0209 121.4792 119.266 118.5271 122.2069 120.3855 119.6755 119.9389 119.6119 120.1681 120.22 118.1784 121.5192 120.3024 123.6843 115.6672 120.6485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 16 16 5 5 6 6 10 10 5 5 10 10 5 5 6 6 3 3 4 4 4 4 11 11 4 4 8 8 5 5 12 12 5 5 9 9 1 1 6 6 4 4 17 17 6 6 18 18 7 7 19 19 10 10 20 20 12 12 22 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 5 5 16 16 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 4 7 15 23 3 7 3 7 8 11 8 11 13 17 13 17 9 12 9 12 1 9 1 9 14 18 14 18 2 8 2 8 15 19 15 19 2 7 2 7 14 20 14 20 13 21 13 21 16 22 16 22 11 21 11 21 3 23 3 -179.999 -0.0029 -0.0001 180.0008 179.996 -0.0001 -0.0035 180.0004 0.0037 -180.0004 180.0032 -0.0009 180.0016 0.0009 0.0021 -179.9986 180.0063 0.0053 0.0022 -179.9988 180.0419 -0.0088 0.0459 -180.0048 -0.0006 180.0002 -180.0045 -0.0038 180.0603 -0.0074 0.0613 -180.0064 -0.0046 179.9979 -180.0056 -0.0032 -0.1045 179.9616 -180.0556 0.0105 -0.0018 179.9972 179.9989 -0.0021 0.0009 -179.9987 -179.9999 0.0005 0.0017 180.0025 -180.0008 0.0 0.0003 -180.0001 180.0013 0.0008 0.0006 -180.0003 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:13,14,15,10,11,12,16,4,6,7,5,8,9,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:23O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;s4;s5;s1s6;s2s7s8;s4;s6;s7;s10;s11s13;s12;s3s15;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.651809 0.000000 5.466674 4.758502 0.000000 3.618431 4.122471 2.413803 0.000000 4.110250 3.603560 1.357434 1.472701 0.000000 2.373459 3.663585 3.706605 1.406770 2.504120 0.000000 3.652260 2.366843 2.397056 2.504466 1.393545 2.927369 0.000000 1.221183 2.341699 4.246029 2.491706 2.890269 1.476025 2.557679 0.000000 2.337657 1.220708 3.733500 2.902642 2.479142 2.567395 1.469676 1.502142 0.000000 4.773430 5.529790 2.834728 1.407636 2.519307 2.402104 3.791252 3.761841 4.310218 0.000000 2.823841 4.816074 4.864935 2.451132 3.798250 1.401307 4.328662 2.477106 3.841718 2.784669 0.000000 4.819314 2.844622 2.788928 3.775169 2.411413 4.322152 1.395161 3.840697 2.485828 4.930709 5.723452 0.000000 5.014172 6.352217 4.232974 2.447107 3.804210 2.779844 4.951507 4.255654 5.170868 1.398256 2.406878 6.193220 0.000000 4.214029 6.055808 5.073094 2.830721 4.303370 2.416768 5.167901 3.757719 4.984120 2.417194 1.391559 6.525544 1.390531 0.000000 6.037354 4.228925 2.416511 4.236661 2.764585 5.125842 2.401260 4.958454 3.751841 5.100018 6.494338 1.387412 6.470230 7.067236 0.000000 6.251298 4.965992 1.353155 3.655587 2.322594 4.824862 2.713697 5.064951 4.183162 4.187830 6.082789 2.370951 5.586085 6.397956 1.382380 0.000000 5.746658 6.175852 2.526681 2.177427 2.765741 3.403612 4.152809 4.661809 4.964646 1.088076 3.871960 5.070143 2.133067 3.385368 4.938161 3.808509 0.000000 2.547296 4.968533 5.835852 3.439150 4.676754 2.174016 4.977468 2.701950 4.195874 3.871122 1.086552 6.358423 3.384446 2.139272 7.270353 6.994617 4.958167 0.000000 4.996260 2.588175 3.875017 4.669296 3.405880 4.990657 2.169277 4.216362 2.725582 5.909235 6.374078 1.086142 7.114321 7.312506 2.139834 3.358157 6.121765 6.875065 0.000000 6.081108 7.419993 4.868265 3.426008 4.673512 3.866126 5.908798 5.341951 6.228364 2.155744 3.392063 7.084618 1.086298 2.150192 7.217126 6.199493 2.443591 4.279429 8.050203 0.000000 4.879752 6.963159 6.133699 3.916553 5.389200 3.402760 6.229163 4.627773 5.949743 3.401877 2.152047 7.596492 2.151039 1.085833 8.153027 7.467150 4.275958 2.460640 8.359470 2.477911 0.000000 6.965699 4.921038 3.390253 5.319616 3.847991 6.193455 3.393614 5.939936 4.639240 6.147939 7.569284 2.157042 7.528391 8.149886 1.083794 2.153148 5.912733 8.325045 2.478577 8.243320 9.235596 0.000000 7.302259 6.041393 2.062306 4.476031 3.280037 5.743082 3.797732 6.103458 5.266734 4.744199 6.927144 3.367806 6.119067 7.083535 2.150628 1.085050 4.137154 7.890056 4.273124 6.580726 8.123050 2.499065 0.000000 0.8651655 0.5267935 0.3274261 -9.97560 -9.96086 -9.94416 -9.94316 -9.94197 -9.93562 -9.93426 -9.92821 -9.92612 -9.92519 -9.92324 -1.01054 -0.97881 -0.90559 -0.81880 -0.77514 -0.75844 -0.71592 -0.70028 -0.65935 -0.61539 -0.59409 -0.56866 -0.56009 -0.51788 -0.49990 -0.47999 -0.45744 -0.44797 -0.42916 -0.42612 -0.41926 -0.39993 -0.38937 -0.38801 -0.38367 -0.37921 -0.36694 -0.36001 -0.33723 -0.33642 -0.32279 -0.29719 -0.28200 -0.25271 -0.24720 -0.23941 -0.22614 -0.20930 -0.15242 -0.09982 -0.08120 -0.04471 -0.02959 0.02408 0.07112 0.08568 0.09978 0.11302 0.11603 0.12376 0.13428 0.14172 0.15108 0.16594 0.17009 0.18226 0.19034 0.19568 0.20125 0.21089 0.22589 0.22656 0.24674 0.25521 0.26229 0.26491 0.27428 0.27785 0.29111 0.29400 0.29863 0.30183 0.31464 0.32155 0.33300 0.34525 0.34834 0.35615 0.35836 0.36819 0.37127 0.37377 0.38210 0.39364 0.40001 0.40345 0.41580 0.42299 0.42414 0.44877 0.45453 0.45569 0.47838 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144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77878 -18.77333 -14.02111 -10.00178 -9.99690 -9.97560 -9.96086 -9.94416 -9.94316 -9.94197 -9.93562 -9.93426 -9.92821 -9.92612 -9.92519 -9.92324 -1.01054 -0.97881 -0.90559 -0.81880 -0.77514 -0.75844 -0.71592 -0.70028 -0.65935 -0.61539 -0.59409 -0.56866 -0.56009 -0.51788 -0.49990 -0.47999 -0.45744 -0.44797 -0.42916 -0.42612 -0.41926 -0.39993 -0.38937 -0.38801 -0.38367 -0.37921 -0.36694 -0.36001 -0.33723 -0.33642 -0.32279 -0.29719 -0.28200 -0.25271 -0.24720 -0.23941 -0.22614 -0.20930 -0.15242 -0.09982 -0.08120 -0.04471 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5.071235 2.533978 3.933120 4.694481 3.438465 4.994709 2.166384 4.240468 2.696864 5.933946 6.398560 1.094786 7.145962 7.348837 2.194875 3.436563 6.081465 6.860241 0.000000 6.170385 7.556839 4.873577 3.443078 4.684591 3.924093 5.950955 5.413057 6.315936 2.172610 3.434861 7.136317 1.095381 2.181572 7.255035 6.209782 2.525342 4.355966 8.090566 0.000000 4.927022 7.108214 6.174010 3.940466 5.423283 3.446814 6.279550 4.674726 6.035411 3.445723 2.174918 7.666534 2.184155 1.094855 8.218754 7.515761 4.362214 2.529957 8.404475 2.515310 0.000000 7.116755 4.966958 3.425307 5.370998 3.888933 6.250483 3.441451 6.037137 4.696230 6.176035 7.637793 2.186772 7.570052 8.215707 1.093661 2.184621 5.859223 8.370521 2.561578 8.284660 9.310286 0.000000 7.458731 6.135597 2.083992 4.525801 3.317277 5.809304 3.864848 6.213545 5.354160 4.757627 6.991025 3.426153 6.142627 7.137234 2.190273 1.096022 4.074186 7.943324 4.363623 6.598750 8.182633 2.528739 0.000000 0.8281016 0.5169753 0.3182778 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 32235 LenC2= 5647 LenP2D= 19673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.51D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -703.637597565877 -703.698582852683 -0.060985286806 -703.799516633168 -0.100933780485 -703.401601695781 0.397914937387 -703.829619114478 -0.428017418697 -703.862424862550 -0.032805748072 -703.862607537065 -0.000182674515 -703.862628747466 -0.000021210401 -703.862635916615 -0.000007169149 -703.862504245287 0.000131671329 -703.862504296650 -0.000000051364 -703.862504430639 -0.000000133988 -703.862504584317 -0.000000153678 -703.862504602103 -0.000000017786 -703.862504602484 -0.000000000381 -703.862504602655 -0.000000000171 -703.862504602666 -0.000000000011 -703.862504602656 0.000000000010 -703.862504603 18 7.016167202712e+02 -3.610345633128e+03 1.220226408992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.54014096e-01 1.86724823e+00 1.66999902e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.033059180 -0.055318160 0.000066869 -0.035364291 -0.053543885 -0.000077181 0.001478132 0.013584200 -0.000033213 0.003893079 0.008970644 0.000003035 0.011759357 0.018138761 0.000058515 -0.006042521 -0.012917600 -0.000007383 0.001672090 -0.017111097 -0.000028708 -0.001657530 0.040775329 -0.000045440 0.005804917 0.036991390 0.000049379 -0.006208843 0.014420037 -0.000033893 0.008128383 -0.003274841 0.000000700 -0.012892271 -0.009758949 0.000019967 -0.002661183 0.010692162 0.000005014 0.014804897 -0.005562359 0.000014625 -0.016405702 -0.008707930 -0.000017076 0.010192998 0.024072620 0.000015482 -0.007532162 0.000334404 0.000009089 -0.002682086 -0.007521734 0.000009272 0.001892097 -0.007965845 -0.000008656 0.002200228 0.005581952 -0.000004102 0.006428176 -0.000416396 -0.000005425 -0.006447321 0.001443229 0.000001843 -0.003419627 0.007094068 0.000007288 0.055318160 0.014715705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -703.876879467078 -703.876889304890 -0.000009837811 -703.876882164399 0.000007140490 -703.876896785265 -0.000014620866 -703.876897410366 -0.000000625101 -703.876897429927 -0.000000019561 -703.876897435961 -0.000000006033 -703.876897436453 -0.000000000492 -703.876897436588 -0.000000000135 -703.876897436633 -0.000000000045 -703.876897436615 0.000000000018 -703.876897437 11 7.005283220782e+02 -3.578979698669e+03 1.205204123807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.783459 -18.778512 -14.026801 -10.011643 -10.007466 -9.982324 -9.968286 -9.950548 -9.949679 -9.948901 -9.942809 -9.942742 -9.936210 -9.933281 -9.932589 -9.928381 -0.985313 -0.960324 -0.897754 -0.812031 -0.768686 -0.750297 -0.714327 -0.695316 -0.655038 -0.611733 -0.591751 -0.565675 -0.557448 -0.509881 -0.499338 -0.475114 -0.454899 -0.446783 -0.424432 -0.417179 -0.415572 -0.400673 -0.387857 -0.385176 -0.379726 -0.378264 -0.362072 -0.361100 -0.337717 -0.330766 -0.324906 -0.293911 -0.280511 -0.253183 -0.250080 -0.237760 -0.230386 -0.212124 -0.158754 -0.103560 -0.088365 -0.052476 -0.036134 0.008991 0.059555 0.083530 0.097386 0.105406 0.111810 0.118050 0.125999 0.128023 0.143548 0.156725 0.160364 0.168801 0.178582 0.184113 0.194126 0.209161 0.215628 0.228753 0.234063 0.247492 0.251464 0.256364 0.266344 0.275255 0.283631 0.291916 0.297345 0.299434 0.302192 0.316298 0.329698 0.340070 0.343264 0.346527 0.355045 0.357565 0.359253 0.367163 0.370214 0.381649 0.389056 0.399964 0.408830 0.421596 0.421873 0.426031 0.435399 0.452638 0.462757 0.480488 0.492370 0.497841 0.503005 0.534781 0.560188 0.567321 0.574242 0.579504 0.586833 0.608791 0.616776 0.647980 0.661565 0.667275 0.680169 0.687280 0.716813 0.747523 0.783464 0.797235 0.813485 0.837305 0.843749 0.853959 0.863508 0.915896 0.934625 0.943448 0.972208 0.981253 0.995304 1.006022 1.058139 1.090533 1.095209 1.113582 1.132109 1.147811 1.170967 1.207887 1.229094 1.240737 1.304283 1.385791 1.455809 1.473584 1.656338 1.698120 22.221815 22.424456 22.455958 22.519568 22.557069 22.564452 22.580743 22.636557 22.646383 22.681874 22.703552 22.735628 22.769496 31.519742 41.518119 41.536095 29.116609 29.116654 22.045559 15.953916 15.953871 15.953054 15.955406 15.951739 15.954148 15.952646 15.954820 15.952250 15.955495 15.955293 15.954159 15.953730 2.556489 2.751226 1.819829 1.536473 1.725788 1.592985 1.687348 1.700106 1.709806 1.574523 1.712761 1.642290 1.548098 1.129257 1.579583 1.458496 1.484004 1.462844 1.508519 1.132344 1.370907 1.293409 2.051634 2.072013 1.310371 1.604173 1.614724 1.236682 1.557541 1.631993 1.515332 1.133526 1.464302 1.342333 2.391942 1.323040 2.015338 2.342784 1.923623 1.581364 1.608041 1.667086 1.560292 2.027530 1.829058 1.380274 1.415812 1.396660 1.262985 1.164201 2.139955 1.263339 1.408419 1.470084 2.158417 1.704544 1.516338 1.531963 1.202008 1.169313 1.441667 1.257358 1.995911 1.709819 1.271971 1.280233 1.711624 1.300318 2.214866 2.008242 1.813422 1.318281 1.328590 1.797049 1.590714 1.831299 1.785620 1.413045 1.411755 1.566900 2.035548 2.283425 1.536045 2.258717 1.973753 1.487371 2.226964 2.108900 1.436786 2.477960 2.283962 1.508818 2.553964 2.648261 2.257602 1.553089 2.361814 2.786696 3.032483 2.573471 1.706811 2.344553 2.521875 1.771464 3.163154 2.447503 2.020372 2.520832 3.036571 2.371269 2.607750 2.403250 2.344446 2.248086 2.249675 2.549929 2.587608 2.458655 2.722900 2.687475 2.840280 2.845788 2.837515 2.887794 2.891205 2.777243 2.793012 2.867776 2.830621 2.729755 2.873638 2.640805 3.009264 2.892956 2.881128 2.841726 2.733091 3.258457 3.531363 3.066131 5.153292 5.184274 57.417082 57.406210 57.414340 57.405280 57.402480 57.411447 57.404348 57.397877 57.398186 57.395202 57.395807 57.387822 57.380495 80.069689 105.843849 105.841935 7.005283220782D+02 PT670.300S Tue Sep 5 01:58:18 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C C C C C H H H H H H H -0.116258 -0.111696 -0.011422 0.411732 -0.159180 0.305562 0.350694 -0.259098 -0.230082 -0.394583 -0.377798 -0.282008 -0.222709 -0.232552 -0.176369 -0.374512 0.294001 0.293136 0.295428 0.244235 0.247482 0.248427 0.257573 0.00000 -9.98232 -9.96829 -9.95055 -9.94968 -9.94890 -9.94281 -9.94274 -9.93621 -9.93328 -9.93259 -9.92838 -0.98531 -0.96032 -0.89775 -0.81203 -0.76869 -0.75030 -0.71433 -0.69532 -0.65504 -0.61173 -0.59175 -0.56568 -0.55745 -0.50988 -0.49934 -0.47511 -0.45490 -0.44678 -0.42443 -0.41718 -0.41557 -0.40067 -0.38786 -0.38518 -0.37973 -0.37826 -0.36207 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22.63656 22.64638 22.68187 22.70355 22.73563 22.76950 31.51974 41.51812 41.53610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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1.17444 0.81409 0.75870 0.54095 0.92684 0.94016 0.72746 0.01219 0.08987 0.23582 1.17441 0.81413 0.75617 0.54212 0.94870 0.91241 0.74311 0.14931 -0.04502 0.23795 1.17439 0.81414 0.75632 0.52227 0.95007 0.91215 0.75375 0.13955 -0.08759 0.24059 1.17446 0.81412 0.77377 0.50360 0.87446 0.96919 0.72636 0.13570 0.17056 0.21309 0.50912 0.19281 0.50962 0.20044 0.50858 0.19799 0.51475 0.24523 0.51455 0.24278 0.51202 0.24571 0.51549 0.23267 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 O O N C C C C C C C C C C C C C H H H H H H H -0.138350 -0.134329 -0.028018 0.384572 -0.136988 0.289015 0.321712 -0.216616 -0.195139 -0.381980 -0.366911 -0.270445 -0.220533 -0.233280 -0.175631 -0.355314 0.298066 0.289944 0.293431 0.240017 0.242673 0.242267 0.251838 0.00000 -2.32854575e-01 2.00033958e+00 -6.33901221e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5919 5.0844 -0.0002 5.1187 -67.4299 -105.2665 -92.7985 0.4300 -0.0060 0.0002 21.0684 -16.7682 -4.3002 0.4300 -0.0060 0.0002 -11.9831 73.9865 -0.0126 3.0695 31.7611 -0.0055 -2.7994 -10.7350 -0.0130 0.0090 -2183.2115 -1747.7362 -97.2515 -16.6250 -0.0042 9.7767 0.0742 0.0602 0.0647 -652.9582 -508.5792 -281.9131 0.0086 -0.0337 -2.3476 0 -703.8768974 4.922E-9 1.593E-4 15.6638413,-12.4667486,-3.1970928,0.3197239,-0.0044646,0.0001192 C01 [X(C13H7N1O2)] -0.2328546 2.0003396 -0.0000634 @ -0.000014878 0.000008113 -0.000042114 0.000023017 0.000051794 0.000052933 -0.000256984 -0.000068666 -0.000008860 -0.000026883 -0.000236204 0.000002264 -0.000110336 -0.000198062 0.000009014 -0.000234293 -0.000089735 -0.000045565 0.000200094 -0.000026204 0.000047725 -0.000462549 0.000219062 0.000153633 0.000415870 0.000179020 -0.000173495 0.000281397 0.000079977 0.000001340 0.000376516 0.000167558 -0.000000414 -0.000268667 0.000230120 0.000004869 -0.000270469 0.000248798 -0.000000853 -0.000110456 -0.000405567 0.000002865 0.000041586 -0.000335101 -0.000005505 0.000311040 0.000114942 -0.000001225 0.000026472 0.000000162 0.000000303 0.000006367 0.000057683 -0.000000496 0.000023109 0.000005496 0.000000693 0.000032501 -0.000069138 0.000000534 -0.000003801 0.000038846 -0.000000019 0.000033647 0.000064198 -0.000000887 -0.000012300 -0.000037089 0.000003263 202.1445999999999 AuxInfo=1/0/N:13,14,15,10,11,12,16,4,6,7,5,8,9,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:23O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;s4;s5;s1s6;s2s7s8;s4;s6;s7;s10;s11s13;s12;s3s15;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000163098 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C13H7NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:13,14,15,10,11,12,16,4,6,7,5,8,9,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:23O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;s4;s5;s1s6;s2s7s8;s4;s6;s7;s10;s11s13;s12;s3s15;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2994.inp" -scrdir="/scratch/" chk=000163098-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 000163098 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000462 0.000160 0.001770 0.000609 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -1.810724e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 969.3703530865 174 412 174 54 54 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 23 23 23 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 0 202.1445999999999 AuxInfo=1/0/N:13,14,15,10,11,12,16,4,6,7,5,8,9,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:23O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;s4;s5;s1s6;s2s7s8;s4;s6;s7;s10;s11s13;s12;s3s15;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.805041 0.000000 5.599449 4.858578 0.000000 3.706598 4.229002 2.441945 0.000000 4.227097 3.700701 1.373659 1.482830 0.000000 2.420126 3.756360 3.753107 1.429340 2.529957 0.000000 3.750986 2.412116 2.449029 2.531772 1.429180 2.942004 0.000000 1.262587 2.444739 4.336890 2.547935 2.964805 1.489452 2.606365 0.000000 2.436617 1.261796 3.812696 2.967296 2.547400 2.607269 1.489543 1.555706 0.000000 4.873681 5.645427 2.828186 1.416455 2.513486 2.454443 3.818014 3.832627 4.383685 0.000000 2.860108 4.939071 4.907121 2.465227 3.826701 1.419245 4.361156 2.500629 3.904865 2.826845 0.000000 4.942752 2.868085 2.838746 3.818818 2.451970 4.359805 1.418300 3.911544 2.513008 4.965433 5.778730 0.000000 5.096860 6.481534 4.238940 2.453967 3.810119 2.828714 4.985515 4.317706 5.249728 1.410758 2.442154 6.239599 0.000000 4.267572 6.190433 5.106408 2.845615 4.328438 2.454553 5.209139 3.802021 5.061821 2.454145 1.407927 6.585970 1.417565 0.000000 6.173403 4.272509 2.449764 4.278727 2.796182 5.171637 2.437106 5.042920 3.799029 5.122781 6.551348 1.406323 6.506035 7.124010 0.000000 6.395866 5.052561 1.360240 3.689606 2.345930 4.874497 2.769408 5.161603 4.258904 4.188320 6.133059 2.423356 5.599048 6.439394 1.418197 0.000000 5.825156 6.228885 2.437907 2.157645 2.693941 3.434842 4.117724 4.702190 4.984346 1.093319 3.919957 5.031187 2.190900 3.454227 4.882041 3.726283 0.000000 2.505469 5.046513 5.868419 3.444578 4.689849 2.161810 4.978405 2.667438 4.213234 3.921476 1.094988 6.383013 3.446154 2.188912 7.303984 7.031473 5.014375 0.000000 5.071236 2.533978 3.933120 4.694481 3.438465 4.994710 2.166385 4.240468 2.696865 5.933946 6.398560 1.094786 7.145963 7.348837 2.194875 3.436562 6.081465 6.860241 0.000000 6.170386 7.556838 4.873577 3.443078 4.684591 3.924093 5.950955 5.413058 6.315936 2.172610 3.434861 7.136318 1.095381 2.181573 7.255035 6.209783 2.525343 4.355967 8.090567 0.000000 4.927022 7.108214 6.174009 3.940465 5.423282 3.446813 6.279550 4.674726 6.035410 3.445724 2.174918 7.666534 2.184155 1.094855 8.218754 7.515762 4.362214 2.529957 8.404475 2.515310 0.000000 7.116756 4.966958 3.425306 5.370998 3.888933 6.250483 3.441451 6.037137 4.696230 6.176034 7.637792 2.186771 7.570052 8.215706 1.093661 2.184619 5.859223 8.370521 2.561577 8.284660 9.310285 0.000000 7.458732 6.135597 2.083992 4.525801 3.317277 5.809304 3.864849 6.213545 5.354160 4.757626 6.991025 3.426153 6.142627 7.137234 2.190273 1.096022 4.074186 7.943324 4.363623 6.598750 8.182633 2.528739 0.000000 C13H7NO2 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 0 202.1445999999999 AuxInfo=1/0/N:13,14,15,10,11,12,16,4,6,7,5,8,9,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:23O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;s4;s5;s1s6;s2s7s8;s4;s6;s7;s10;s11s13;s12;s3s15;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8281016 0.5169753 0.3182778 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 32235 LenC2= 5647 LenP2D= 19673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.51D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -703.651213018674 -703.699849655193 -0.048636636519 -703.808885176815 -0.109035521622 -702.096024960155 1.712860216660 -703.706072445636 -1.610047485481 -703.864149406673 -0.158076961037 -703.875548619219 -0.011399212546 -703.876830356882 -0.001281737664 -703.876989300764 -0.000158943882 -703.876999412360 -0.000010111596 -703.877002976324 -0.000003563964 -703.876895292716 0.000107683609 -703.876894810352 0.000000482364 -703.876895589505 -0.000000779153 -703.876895620552 -0.000000031048 -703.876895682939 -0.000000062387 -703.876895684227 -0.000000001288 -703.876895684333 -0.000000000106 -703.876895684369 -0.000000000036 -703.876895684371 -0.000000000003 -703.876895684 20 7.005283282524e+02 -3.578979700329e+03 1.205204123306e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594547. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.00D-15 1.39D-09 XBig12= 6.84D+02 1.37D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.00D-15 1.39D-09 XBig12= 1.77D+02 2.00D+00. 69 vectors produced by pass 2 Test12= 9.00D-15 1.39D-09 XBig12= 8.92D-01 1.05D-01. 69 vectors produced by pass 3 Test12= 9.00D-15 1.39D-09 XBig12= 7.56D-04 2.53D-03. 64 vectors produced by pass 4 Test12= 9.00D-15 1.39D-09 XBig12= 1.51D-07 3.63D-05. 16 vectors produced by pass 5 Test12= 9.00D-15 1.39D-09 XBig12= 1.64D-11 4.20D-07. 2 vectors produced by pass 6 Test12= 9.00D-15 1.39D-09 XBig12= 5.30D-15 8.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 358 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.994 -3.170 183.706 0.006 -0.011 55.967 449.339 -18.223 479.069 0.002 -0.032 85.262 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1217.500S Tue Sep 5 02:03:40 2017 -18.78346 -18.77851 -14.02680 -10.01164 -10.00747 -9.98232 -9.96829 -9.95055 -9.94968 -9.94890 -9.94281 -9.94274 -9.93621 -9.93328 -9.93259 -9.92838 -0.98531 -0.96032 -0.89775 -0.81203 -0.76869 -0.75030 -0.71433 -0.69532 -0.65504 -0.61173 -0.59175 -0.56568 -0.55745 -0.50988 -0.49934 -0.47511 -0.45490 -0.44678 -0.42443 -0.41718 -0.41557 -0.40067 -0.38786 -0.38518 -0.37973 -0.37826 -0.36207 -0.36110 -0.33772 -0.33077 -0.32491 -0.29391 -0.28051 -0.25318 -0.25008 -0.23776 -0.23039 -0.21212 -0.15875 -0.10356 -0.08836 -0.05248 -0.03613 0.00899 0.05956 0.08353 0.09739 0.10541 0.11181 0.11805 0.12600 0.12802 0.14355 0.15672 0.16036 0.16880 0.17858 0.18411 0.19413 0.20916 0.21563 0.22875 0.23406 0.24749 0.25146 0.25636 0.26634 0.27525 0.28363 0.29192 0.29735 0.29943 0.30219 0.31630 0.32970 0.34007 0.34326 0.34653 0.35504 0.35757 0.35925 0.36716 0.37021 0.38165 0.38906 0.39996 0.40883 0.42160 0.42187 0.42603 0.43540 0.45264 0.46276 0.48049 0.49237 0.49784 0.50300 0.53478 0.56019 0.56732 0.57424 0.57950 0.58683 0.60879 0.61678 0.64798 0.66157 0.66728 0.68017 0.68728 0.71681 0.74752 0.78346 0.79723 0.81349 0.83730 0.84375 0.85396 0.86351 0.91590 0.93463 0.94345 0.97221 0.98125 0.99530 1.00602 1.05814 1.09053 1.09521 1.11358 1.13211 1.14781 1.17097 1.20789 1.22909 1.24074 1.30428 1.38579 1.45581 1.47358 1.65634 1.69812 22.22181 22.42446 22.45596 22.51957 22.55707 22.56445 22.58074 22.63656 22.64638 22.68187 22.70355 22.73563 22.76950 31.51974 41.51812 41.53610 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 O O N C C C C C C C C C C C C C H H H H H H H -0.138350 -0.134330 -0.028009 0.384568 -0.137011 0.289019 0.321730 -0.216617 -0.195136 -0.381988 -0.366913 -0.270448 -0.220530 -0.233279 -0.175627 -0.355316 0.298067 0.289945 0.293431 0.240016 0.242673 0.242266 0.251839 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C C C C C C C C -0.138350 -0.134330 -0.028009 0.384568 -0.137011 0.289019 0.321730 -0.216617 -0.195136 -0.083921 -0.076968 0.022983 0.019486 0.009394 0.066639 -0.103477 0.00000 -2.42832084e-01 -1.99915734e+00 6.34092914e-05 2.24994069e+02 -3.17019554e+00 1.83705592e+02 6.12234171e-03 -1.10381689e-02 5.59669146e+01 -6.8092 -3.3004 -0.0006 0.0005 0.0007 9.2312 47.0557 85.3475 127.6737 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 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 47.0552 85.3471 127.6736 151.5467 223.5638 257.6615 305.6852 348.8751 375.3965 387.0381 390.6638 419.5862 437.2043 448.5162 550.6168 558.3923 599.5856 610.4454 665.0100 673.5694 734.0620 753.1716 794.0386 805.5702 815.9844 892.5889 903.2447 941.9518 966.8722 985.1381 999.1238 1008.1594 1011.4666 1017.7842 1042.8041 1057.7830 1075.9301 1114.0165 1173.2142 1192.4428 1221.7964 1271.2244 1285.3254 1299.7903 1319.8578 1390.6217 1414.5579 1430.0665 1447.5186 1482.1814 1542.8543 1555.6441 1566.6237 1585.2300 1592.1378 1616.7717 3134.4957 3137.7434 3151.1985 3154.3327 3165.6512 3176.2024 3176.7172 11.2174 4.8002 4.5745 6.2756 4.9598 5.1558 8.0961 11.9933 5.2141 9.7377 8.3217 3.3168 4.4031 9.8671 4.9947 2.9781 7.2965 7.3535 7.1272 7.6971 3.5001 2.2328 6.3741 1.9895 1.3984 2.0801 9.0493 2.0618 1.5649 8.7126 1.3913 1.4247 6.3524 1.3785 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