Gaussian 09 GINC-KIMIK2025 CBGUSER 000227748 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.15059999999988 0 1 AuxInfo=1/0/N:15,11,12,9,10,17,13,8,7,16,14,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.2,17.1/rA:28O1NN2N2N2NC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;s2;;s7;s7;s8s9;s8s10;s1s8;s2s3s4;s13;s3s5s6;s4s5;s9;s10;s11;s12;s2;s15;s15;s15;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18173.inp" -scrdir="/scratch/" chk=000227748.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000227748 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 15 15 15 17 13 7 14 22 14 16 14 17 16 17 16 27 28 9 10 11 12 13 11 18 12 19 20 21 15 23 24 25 26 1.2149 1.4256 1.3922 1.0336 1.3747 1.3928 1.4003 1.3597 1.3932 1.3625 1.3705 1.0073 1.009 1.4042 1.4163 1.4008 1.4084 1.4912 1.395 1.0938 1.3892 1.0884 1.0915 1.0966 1.5029 1.0971 1.0971 1.1018 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 7 14 14 14 16 16 16 27 2 2 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 1 1 8 2 2 3 13 13 13 23 23 24 3 3 5 4 4 5 2 2 2 3 4 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 15 15 15 16 16 16 17 17 17 14 22 22 16 17 17 27 28 28 9 10 10 12 13 13 11 18 18 12 19 19 9 20 20 10 21 21 8 15 15 3 4 4 23 24 25 24 25 25 5 6 6 5 26 26 128.9246 116.4542 114.6211 115.1233 116.0121 115.3034 120.6833 120.2272 119.0895 124.3646 115.5426 120.0928 119.0479 123.2255 117.7266 119.5206 121.0083 119.4711 119.453 120.9406 119.6064 121.0067 120.3746 118.6187 120.879 118.831 120.2899 121.0231 120.8646 118.1123 122.5483 113.5948 123.8569 111.9473 111.9597 110.5241 108.0778 107.0362 107.0437 124.3967 117.5501 118.0532 125.3076 117.3806 117.3118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 22 22 7 7 22 22 16 16 14 14 17 17 14 14 17 17 16 16 27 27 28 28 2 2 10 10 2 2 9 9 12 12 13 13 11 11 13 13 11 11 12 12 7 7 18 18 7 7 19 19 1 1 1 8 8 8 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 7 7 7 7 14 14 14 14 14 14 16 16 14 14 17 17 16 16 17 17 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 15 15 9 10 9 10 3 4 3 4 2 4 5 6 2 3 5 26 3 6 4 26 3 5 3 5 11 18 11 18 12 19 12 19 9 20 9 20 10 21 10 21 1 15 1 15 8 20 8 20 8 21 8 21 23 24 25 23 24 25 0.0429 -179.9659 -179.9807 0.0105 -0.0226 179.9796 -179.9993 0.0028 -179.995 0.0026 0.0073 -179.9878 179.9891 -0.0087 0.0058 -179.9969 -0.01 179.9851 0.003 -179.9944 -0.0298 179.9748 -179.974 0.0305 -179.9956 0.0039 0.0135 -179.987 -180.0 -0.0028 -0.0083 179.9889 -0.0067 179.9904 -179.9987 -0.0016 0.0121 -179.9858 -179.9955 0.0067 179.848 -0.1665 -0.1441 179.8414 -0.006 179.9969 179.9945 -0.0026 -0.0046 179.9932 179.9982 -0.004 -119.1116 119.3412 0.106 60.9028 -60.6444 -179.8796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6725 LenP2D= 22283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.06D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00727 0.00789 0.00881 0.01351 0.01565 0.01663 0.01789 0.01795 0.01802 0.01849 0.01874 0.01938 0.01960 0.02038 0.02069 0.02081 0.02081 0.02093 0.02103 0.02116 0.02121 0.02140 0.02208 0.07114 0.07421 0.13866 0.15263 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16021 0.16042 0.21316 0.22062 0.22884 0.22969 0.23558 0.24213 0.24877 0.25000 0.25000 0.25000 0.25080 0.27215 0.31288 0.32203 0.33215 0.33533 0.34006 0.34035 0.34107 0.34153 0.34662 0.34988 0.37131 0.40596 0.41208 0.42321 0.43186 0.43697 0.44599 0.44913 0.45002 0.45793 0.46174 0.46464 0.47533 0.48066 0.48632 0.51041 0.52058 0.55282 0.60516 0.82268 RFO step: Lambda=-7.97853271D-07. 1 2 0.00095136 0.00000044 0.00000036 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.39765 2.66707 2.61386 1.93719 2.57778 2.60167 2.62293 2.56631 2.61012 2.57589 2.58203 1.92163 1.92242 2.68723 2.69736 2.68405 2.69070 2.83091 2.65913 2.06081 2.64511 2.07398 2.06988 2.06902 2.88586 2.09023 2.09007 2.07933 2.06755 2.30230 2.03861 1.94227 1.99727 1.99328 1.98633 2.09033 2.07162 2.12123 2.16122 2.03877 2.08319 2.06377 2.14799 2.07143 2.08500 2.07337 2.12481 2.10182 2.08772 2.09364 2.12358 2.09441 2.06520 2.10901 2.05953 2.11464 2.10743 2.10145 2.07431 2.12376 1.97298 2.18645 1.93788 1.93808 1.90204 1.87599 1.90446 1.90484 2.19175 2.04924 2.04219 2.21129 2.03814 2.03375 -0.00675 3.13642 3.13346 -0.00655 -0.00487 3.13740 3.13805 -0.00288 -3.13959 0.00125 -0.00158 3.13998 3.14076 -0.00014 -0.00089 3.14057 0.00072 -3.14083 0.00062 -3.14084 -0.00087 3.14068 3.14132 -0.00031 -3.13932 0.00238 0.00066 -3.14083 3.13947 -0.00174 -0.00062 3.14135 -0.00011 3.14115 -3.14090 0.00036 0.00017 -3.14132 3.14099 -0.00050 -3.14025 0.00155 0.00215 -3.13923 -0.00030 -3.14157 3.14119 -0.00008 0.00020 -3.14150 3.14141 -0.00029 -2.09605 2.10095 0.00216 1.04533 -1.04084 -3.13964 -0.00018 0.00014 0.00008 -0.00008 0.00004 -0.00003 0.00001 0.00007 0.00021 -0.00015 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00013 -0.00003 -0.00020 -0.00006 0.00000 0.00005 -0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00013 0.00008 0.00005 -0.00001 0.00007 0.00004 0.00005 0.00001 -0.00005 0.00000 -0.00001 0.00001 -0.00005 -0.00008 0.00013 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00003 -0.00007 0.00004 0.00002 -0.00002 0.00000 0.00005 -0.00011 0.00007 -0.00007 0.00009 -0.00003 0.00015 0.00015 -0.00003 -0.00010 -0.00008 -0.00009 -0.00001 0.00003 -0.00002 -0.00006 0.00000 0.00005 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 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 -0.00004 0.00000 0.00003 -0.00004 0.00000 -0.00016 0.00014 -0.00006 0.00005 -0.00004 -0.00009 -0.00018 -0.00007 -0.00004 -0.00016 -0.00015 -0.00008 -0.00007 -0.00010 -0.00004 -0.00005 -0.00012 -0.00020 -0.00010 0.00005 -0.00001 -0.00009 -0.00006 -0.00001 -0.00017 -0.00008 -0.00008 -0.00007 0.00003 -0.00043 0.00024 0.00019 -0.00015 -0.00014 -0.00014 0.00004 0.00001 -0.00005 -0.00008 0.00011 -0.00003 -0.00007 -0.00006 0.00013 0.00002 0.00004 -0.00005 -0.00001 0.00003 -0.00002 0.00005 -0.00013 0.00007 0.00005 -0.00009 0.00004 0.00017 -0.00028 0.00012 -0.00003 -0.00012 0.00015 0.00022 0.00023 0.00000 -0.00002 -0.00021 -0.00023 0.00012 -0.00004 -0.00008 0.00016 -0.00011 -0.00005 0.00003 0.00001 -0.00001 -0.00002 0.00007 0.00006 0.00010 0.00009 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00003 0.00004 -0.00003 0.00000 -0.00001 -0.00003 0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00004 0.00002 0.00006 -0.00001 -0.00002 -0.00003 -0.00004 -0.00002 0.00000 -0.00004 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00005 -0.00005 -0.00006 -0.00007 0.00001 -0.00001 -0.00004 -0.00006 0.00001 0.00002 0.00002 0.00003 0.00012 -0.00015 -0.00001 0.00012 -0.00015 -0.00001 -0.00010 0.00032 0.00026 -0.00025 0.00014 0.00000 0.00015 0.00020 0.00052 -0.00021 0.00000 0.00005 0.00004 0.00005 0.00002 0.00035 0.00001 -0.00054 -0.00007 -0.00005 0.00013 -0.00003 0.00002 0.00008 0.00001 0.00007 0.00008 0.00011 0.00006 -0.00018 0.00019 -0.00001 0.00010 0.00043 0.00026 0.00031 0.00003 -0.00034 0.00017 -0.00020 0.00004 -0.00016 -0.00033 0.00049 -0.00003 0.00018 -0.00015 -0.00002 0.00015 -0.00013 0.00010 -0.00036 0.00027 0.00008 -0.00004 -0.00004 0.00009 -0.00031 0.00022 -0.00017 0.00043 -0.00026 0.00097 0.00096 -0.00041 -0.00033 -0.00061 -0.00062 -0.00013 0.00017 -0.00004 -0.00040 0.00004 0.00036 -0.00042 -0.00038 -0.00027 -0.00022 0.00004 0.00004 -0.00010 -0.00011 0.00009 0.00010 -0.00007 -0.00011 0.00016 0.00015 -0.00049 0.00056 -0.00021 -0.00017 0.00052 -0.00053 0.00000 -0.00004 0.00003 -0.00001 0.00006 -0.00002 0.00001 -0.00006 0.00000 -0.00011 0.00004 -0.00007 -0.00001 -0.00002 -0.00003 -0.00004 0.00006 0.00005 0.00008 0.00007 -0.00009 -0.00014 -0.00011 -0.00016 -0.00002 -0.00002 0.00005 0.00006 -0.00008 -0.00006 0.00003 0.00004 0.00036 -0.00050 -0.00006 0.00041 -0.00045 -0.00001 -0.00025 0.00047 0.00020 -0.00020 0.00011 -0.00009 -0.00003 0.00013 0.00048 -0.00037 -0.00015 -0.00004 -0.00003 -0.00004 -0.00002 0.00030 -0.00012 -0.00074 -0.00017 0.00000 0.00013 -0.00013 -0.00004 0.00007 -0.00016 -0.00001 -0.00001 0.00004 0.00009 -0.00061 0.00044 0.00017 -0.00005 0.00029 0.00011 0.00036 0.00004 -0.00039 0.00009 -0.00010 0.00001 -0.00023 -0.00039 0.00062 -0.00002 0.00022 -0.00020 -0.00003 0.00018 -0.00015 0.00015 -0.00049 0.00034 0.00013 -0.00013 0.00000 0.00026 -0.00059 0.00033 -0.00020 0.00031 -0.00011 0.00119 0.00119 -0.00042 -0.00035 -0.00082 -0.00085 -0.00001 0.00013 -0.00012 -0.00023 -0.00008 0.00031 -0.00039 -0.00036 -0.00027 -0.00025 0.00011 0.00010 0.00000 -0.00001 0.00008 0.00010 -0.00006 -0.00009 0.00014 0.00013 -0.00045 0.00053 -0.00021 -0.00018 0.00049 -0.00049 -0.00002 -0.00005 0.00001 -0.00001 0.00005 0.00003 0.00003 0.00000 -0.00001 -0.00013 0.00001 -0.00011 -0.00003 -0.00002 -0.00007 -0.00006 0.00007 0.00006 0.00011 0.00010 -0.00014 -0.00019 -0.00017 -0.00023 -0.00002 -0.00003 0.00001 0.00000 -0.00006 -0.00005 0.00006 0.00007 0.00048 -0.00066 -0.00007 0.00053 -0.00060 -0.00001 2.39740 2.66754 2.61406 1.93699 2.57789 2.60157 2.62290 2.56644 2.61060 2.57552 2.58188 1.92159 1.92239 2.68719 2.69734 2.68435 2.69058 2.83016 2.65896 2.06080 2.64523 2.07385 2.06984 2.06909 2.88570 2.09022 2.09007 2.07937 2.06764 2.30169 2.03905 1.94245 1.99722 1.99357 1.98644 2.09069 2.07165 2.12084 2.16131 2.03868 2.08319 2.06354 2.14760 2.07205 2.08498 2.07359 2.12461 2.10179 2.08791 2.09349 2.12373 2.09392 2.06554 2.10914 2.05940 2.11465 2.10769 2.10086 2.07464 2.12356 1.97329 2.18634 1.93907 1.93927 1.90162 1.87564 1.90364 1.90399 2.19174 2.04937 2.04207 2.21106 2.03806 2.03406 -0.00714 3.13606 3.13319 -0.00680 -0.00475 3.13749 3.13805 -0.00289 -3.13950 0.00135 -0.00163 3.13989 3.14090 -0.00001 -0.00134 3.14109 0.00052 -3.14101 0.00110 -3.14133 -0.00089 3.14064 3.14133 -0.00032 -3.13926 0.00240 0.00069 -3.14083 3.13946 -0.00187 -0.00061 3.14125 -0.00015 3.14113 -3.14097 0.00031 0.00024 -3.14126 3.14110 -0.00040 -3.14038 0.00136 0.00198 -3.13946 -0.00032 3.14158 3.14120 -0.00009 0.00014 -3.14155 3.14147 -0.00022 -2.09558 2.10030 0.00209 1.04587 -1.04144 -3.13966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000055 0.003322 0.000951 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.708428e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 15 15 15 17 13 7 14 22 14 16 14 17 16 17 16 27 28 9 10 11 12 13 11 18 12 19 20 21 15 23 24 25 26 1.2688 1.4114 1.3832 1.0251 1.3641 1.3767 1.388 1.358 1.3812 1.3631 1.3664 1.0169 1.0173 1.422 1.4274 1.4203 1.4239 1.4981 1.4072 1.0905 1.3997 1.0975 1.0953 1.0949 1.5271 1.1061 1.106 1.1003 1.0941 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 7 14 14 14 16 16 16 27 2 2 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 1 1 8 2 2 3 13 13 13 23 23 24 3 3 5 4 4 5 2 2 2 3 4 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 15 15 15 16 16 16 17 17 17 14 22 22 16 17 17 27 28 28 9 10 10 12 13 13 11 18 18 12 19 19 9 20 20 10 21 21 8 15 15 3 4 4 23 24 25 24 25 25 5 6 6 5 26 26 131.9119 116.804 111.284 114.4349 114.2067 113.8082 119.7673 118.6948 121.5378 123.829 116.813 119.3579 118.2454 123.0706 118.684 119.4617 118.7954 121.7429 120.4255 119.6177 119.9568 121.672 120.0007 118.3273 120.8376 118.0023 121.1601 120.747 120.404 118.8491 121.6822 113.0435 125.2742 111.0326 111.044 108.9788 107.4861 109.1178 109.1392 125.5782 117.413 117.0089 126.6978 116.7766 116.5256 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 14 14 22 22 7 7 22 22 16 16 14 14 17 17 14 14 17 17 16 16 27 27 28 28 2 2 10 10 2 2 9 9 12 12 13 13 11 11 13 13 11 11 12 12 7 7 18 18 7 7 19 19 1 1 1 8 8 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 7 7 7 7 14 14 14 14 14 14 16 16 14 14 17 17 16 16 17 17 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 15 9 10 9 10 3 4 3 4 2 4 5 6 2 3 5 26 3 6 4 26 3 5 3 5 11 18 11 18 12 19 12 19 9 20 9 20 10 21 10 21 1 15 1 15 8 20 8 20 8 21 8 21 23 24 25 23 24 -0.3868 179.7035 179.5342 -0.3754 -0.2788 179.7595 179.7968 -0.1648 -179.885 0.0718 -0.0904 179.9073 179.9523 -0.0078 -0.0509 179.9411 0.0415 -179.9562 0.0353 -179.9567 -0.0499 179.948 179.9843 -0.0178 -179.8696 0.1361 0.0379 -179.9564 179.8786 -0.0998 -0.0352 179.9863 -0.0065 179.9747 -179.9604 0.0208 0.0095 -179.9844 179.9655 -0.0284 -179.9229 0.0889 0.1233 -179.8648 -0.0173 180.0011 179.9768 -0.0047 0.0114 -179.9949 179.9898 -0.0166 -120.0949 120.3758 0.1236 59.8933 -59.636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.15059999999988 AuxInfo=1/0/N:15,11,12,9,10,17,13,8,7,16,14,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.2,17.1/rA:28O1NN2N2N2NC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;s2;;s7;s7;s8s9;s8s10;s1s8;s2s3s4;s13;s3s5s6;s4s5;s9;s10;s11;s12;s2;s15;s15;s15;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.380286 0.000000 7.696116 2.426415 0.000000 8.712558 2.336605 2.448564 0.000000 10.100350 4.153191 2.464441 2.417971 0.000000 9.534082 4.784925 2.363080 4.118449 2.369708 0.000000 5.006553 1.425581 3.027929 3.719729 5.223928 5.288295 0.000000 2.359477 4.231365 5.340793 6.517575 7.759743 7.198711 2.808585 0.000000 4.792665 2.502779 2.926016 4.465727 5.374113 4.803437 1.404196 2.433435 0.000000 4.169296 2.404068 4.421560 4.703575 6.502821 6.703527 1.416349 2.433491 2.443812 0.000000 3.635910 3.755447 4.263886 5.842619 6.726784 5.913875 2.418290 1.400830 1.394985 2.801740 0.000000 2.780253 3.687285 5.388210 6.020245 7.646474 7.522735 2.423000 1.408414 2.803508 1.389210 2.421125 0.000000 1.214870 5.719737 6.745842 8.008584 9.190209 8.455598 4.298788 1.491246 3.819959 3.773203 2.544680 2.482293 0.000000 7.534025 1.392227 1.374701 1.400280 2.765160 3.586723 2.542555 5.263422 3.093856 3.748136 4.483119 4.949242 6.745431 0.000000 2.368154 6.623692 7.180447 8.797550 9.641813 8.546288 5.212381 2.568041 4.365891 5.000873 2.970988 3.842686 1.502946 7.450655 0.000000 9.057539 3.646771 1.392809 2.747924 1.393231 1.370545 4.410575 6.698384 4.267930 5.789914 5.555406 6.780960 8.073793 2.335713 8.403662 0.000000 9.870537 3.572271 2.763631 1.359692 1.362490 3.581199 4.868115 7.603422 5.372348 5.974266 6.767049 7.245318 9.083139 2.340843 9.737041 2.328122 0.000000 5.753438 2.782669 2.212623 4.239793 4.660036 3.782123 2.179605 3.418010 1.093809 3.442261 2.154944 3.897238 4.697554 2.846044 4.988205 3.423273 4.903717 0.000000 4.811520 2.614520 4.940760 4.668943 6.746784 7.292334 2.185333 3.415448 3.434829 1.088357 3.890052 2.146708 4.628877 4.002366 5.955525 6.238385 6.011683 4.351047 0.000000 3.992230 4.640483 4.668225 6.553395 7.105600 5.932305 3.400428 2.167921 2.143797 3.893159 1.091472 3.416587 2.786671 5.158437 2.614869 5.825492 7.336604 2.455920 4.981492 0.000000 2.440779 4.564076 6.433009 6.859104 8.628545 8.604092 3.422925 2.162371 3.900033 2.160855 3.409756 1.096633 2.655471 5.891548 4.150433 7.823256 8.135088 4.993692 2.480015 4.317442 0.000000 6.685178 1.033637 3.312052 2.407975 4.625272 5.622821 2.100846 4.739707 3.394173 2.521516 4.519068 3.908404 6.188645 2.050798 7.247641 4.385475 3.763238 3.797404 2.276260 5.485635 4.597907 0.000000 3.096445 6.625385 6.961582 8.705503 9.393419 8.179107 5.260234 2.881926 4.287706 5.225562 2.960383 4.200882 2.166797 7.341196 1.097095 8.123518 9.572178 4.776383 6.220468 2.417139 4.636188 7.317671 0.000000 3.097763 6.622327 6.959038 8.702219 9.390631 8.177096 5.257422 2.880277 4.285712 5.222571 2.959130 4.198371 2.166934 7.338190 1.097075 8.121040 9.569024 4.774825 6.217235 2.417562 4.633831 7.314388 1.775995 0.000000 2.512503 7.657369 8.281582 9.864086 10.743359 9.626673 6.236319 3.496746 5.453441 5.892134 4.059156 4.633264 2.152659 8.528939 1.101793 9.504299 10.825757 6.089921 6.778810 3.702967 4.726589 8.231415 1.768006 1.768076 0.000000 10.812345 4.444527 3.868277 2.109635 2.111352 4.474305 5.809282 8.587783 6.420948 6.809498 7.815167 8.129769 10.075550 3.342771 10.785844 3.331332 1.104656 5.997135 6.711599 8.419344 8.960981 4.435553 10.635940 10.632630 11.868378 0.000000 8.993390 4.919216 2.555497 4.716107 3.292876 1.007307 5.146822 6.707832 4.411735 6.551222 5.358542 7.205455 7.866275 3.914567 7.817221 2.074137 4.397537 3.328539 7.265766 5.224655 8.300951 5.855466 7.414747 7.413215 8.877262 5.362657 0.000000 10.538152 5.675160 3.286686 4.704477 2.558865 1.009014 6.266145 8.205940 5.812414 7.678028 6.913321 8.525025 9.452149 4.401886 9.502546 2.070964 3.905616 4.788433 8.226783 6.893614 9.603537 6.452684 9.111215 9.109314 10.574706 4.619891 1.738120 0.000000 1.3104828 0.1941782 0.1692994 -14.00917 -10.03228 -10.02896 -9.98211 -9.98209 -9.97079 -9.91860 -9.91793 -9.91366 -9.91260 -9.90870 -9.89222 -0.97284 -0.95595 -0.90216 -0.86724 -0.82485 -0.80377 -0.78681 -0.71101 -0.69403 -0.67135 -0.62638 -0.62550 -0.58079 -0.56835 -0.53458 -0.52294 -0.50499 -0.49259 -0.46733 -0.45279 -0.43247 -0.42226 -0.41338 -0.40749 -0.40373 -0.40117 -0.38762 -0.37445 -0.36231 -0.35983 -0.34084 -0.33088 -0.32411 -0.32180 -0.31001 -0.30501 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22.40255 22.42212 22.45098 22.50628 22.56679 22.58614 22.62341 22.67055 22.73371 22.79442 31.42685 31.45828 31.49449 31.50793 31.53608 41.54934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V -18.74704 -14.06010 -14.04046 -14.01751 -14.00962 -14.00917 -10.03228 -10.02896 -9.98211 -9.98209 -9.97079 -9.91860 -9.91793 -9.91366 -9.91260 -9.90870 -9.89222 -0.97284 -0.95595 -0.90216 -0.86724 -0.82485 -0.80377 -0.78681 -0.71101 -0.69403 -0.67135 -0.62638 -0.62550 -0.58079 -0.56835 -0.53458 -0.52294 -0.50499 -0.49259 -0.46733 -0.45279 -0.43247 -0.42226 -0.41338 -0.40749 -0.40373 -0.40117 -0.38762 -0.37445 -0.36231 -0.35983 -0.34084 -0.33088 -0.32411 -0.32180 -0.31001 -0.30501 -0.27092 -0.24215 -0.23217 -0.22105 -0.21859 -0.20494 -0.19855 -0.09078 -0.07084 -0.05512 -0.04561 0.00930 0.04834 0.05478 0.05945 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0.81434 0.78299 0.24869 0.86492 0.87320 0.78627 0.02249 0.13888 0.19048 1.17416 0.81424 0.72707 0.71049 0.94221 0.89096 0.92332 0.26811 0.16210 0.20347 1.17449 0.81433 0.78750 0.22194 0.87634 0.86467 0.76622 0.20884 0.00427 0.18595 1.17451 0.81421 0.78815 0.45530 0.92819 0.88779 0.72683 0.16133 0.16471 0.19796 0.50447 0.18822 0.51837 0.24559 0.51912 0.23629 0.50919 0.21356 0.48286 0.17677 0.50854 0.25111 0.50856 0.25106 0.50616 0.23345 0.50993 0.24328 0.49245 0.17446 0.49009 0.16706 2.4541 3.4231 -0.1766 4.2156 -121.2102 -77.9961 -102.0477 -0.4821 -0.4203 -1.6904 -20.7922 22.4219 -1.6297 -0.4821 -0.4203 -1.6904 129.3745 26.7756 5.7365 25.5059 76.6361 -0.2833 -2.2164 -3.2066 -0.4404 -0.2794 -7662.7268 -892.3645 -117.9302 -247.4754 -68.6910 190.5889 18.8532 -61.6576 35.3770 -1067.1555 -1152.7730 -218.8367 -11.3809 -32.0452 -16.9567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.15059999999988 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5.951927 4.345438 0.000000 4.061234 4.648084 4.748815 6.588921 7.179530 6.035902 3.427478 2.184695 2.154659 3.909239 1.095333 3.439789 2.802304 5.212119 2.647108 5.910087 7.374749 2.500907 5.006726 0.000000 2.473925 4.594800 6.483883 6.846650 8.653399 8.653011 3.454032 2.165643 3.928225 2.178065 3.425156 1.094879 2.679574 5.928153 4.198840 7.855870 8.123662 5.018669 2.514328 4.335368 0.000000 6.770526 1.025118 3.253769 2.321060 4.551323 5.540361 2.085098 4.775546 3.390860 2.542954 4.528561 3.939889 6.237056 1.998373 7.311433 4.301038 3.673037 3.751560 2.296116 5.494429 4.642618 0.000000 3.159414 6.657188 7.054314 8.751503 9.479620 8.298271 5.310348 2.904263 4.320594 5.264174 2.984423 4.241223 2.183589 7.410236 1.106101 8.220398 9.621534 4.836266 6.272853 2.434888 4.670782 7.357038 0.000000 3.160994 6.654351 7.054203 8.747237 9.477838 8.300955 5.308166 2.902595 4.316830 5.263720 2.980004 4.241384 2.183672 7.407685 1.106020 8.220517 9.617802 4.831718 6.273116 2.427964 4.672402 7.353264 1.783794 0.000000 2.527674 7.700350 8.391284 9.912646 10.843089 9.770287 6.294637 3.512200 5.500718 5.931096 4.094188 4.665817 2.153095 8.608823 1.100332 9.618201 10.881654 6.165945 6.831584 3.739119 4.747999 8.281298 1.797610 1.797783 0.000000 10.854076 4.400824 3.829540 2.092863 2.094559 4.429067 5.766868 8.596337 6.418528 6.764871 7.823381 8.104864 10.091329 3.299472 10.836114 3.291496 1.094101 5.982238 6.633407 8.444351 8.930494 4.340146 10.671629 10.666768 11.907571 0.000000 9.132283 4.861797 2.527962 4.696881 3.272349 1.016883 5.141942 6.787483 4.436834 6.559655 5.425912 7.253527 7.961118 3.876643 7.945632 2.068963 4.364095 3.356434 7.252327 5.317941 8.346627 5.770937 7.525367 7.530333 9.017008 5.319880 0.000000 10.691865 5.623881 3.265667 4.674268 2.504990 1.017298 6.270152 8.303263 5.862101 7.690392 7.004267 8.580851 9.567183 4.359593 9.658714 2.058302 3.851955 4.841647 8.205724 7.015464 9.654287 6.357674 9.252554 9.255096 10.740862 4.549999 1.775142 0.000000 1.3247117 0.1905765 0.1667852 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6704 LenP2D= 22197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.38D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -773.478897051220 -772.921191419597 0.557705631623 -773.376545090819 -0.455353671221 -773.605331097077 -0.228786006258 -773.752357742053 -0.147026644977 -773.777443753299 -0.025086011245 -773.782868366144 -0.005424612845 -773.783908632009 -0.001040265866 -773.783966871067 -0.000058239057 -773.783993261893 -0.000026390826 -773.783996053855 -0.000002791962 -773.784011820341 -0.000015766487 -773.784011706591 0.000000113750 -773.784012079382 -0.000000372791 -773.784012138538 -0.000000059155 -773.784012154468 -0.000000015930 -773.784012155285 -0.000000000817 -773.784012155373 -0.000000000087 -773.784012155400 -0.000000000028 -773.784012155 19 7.704752511881e+02 -3.959497848012e+03 1.337262684683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.65508980e-01 1.34675612e+00 -6.94840343e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.055775673 -0.054904355 0.002448366 0.000293551 0.010029510 -0.000644507 0.005007250 -0.000029947 0.000080948 -0.006932872 -0.003622506 0.000106063 -0.000583339 0.011926579 -0.000829505 0.000566855 -0.009345888 0.000610284 0.018074259 -0.015136439 0.001303928 -0.009392852 -0.000045394 -0.000130281 0.008236696 0.015681087 -0.000881935 -0.001435817 0.000364166 -0.000091006 -0.000380399 0.006793735 -0.000405882 -0.005620808 -0.011439332 0.000630131 0.045901601 0.042305302 -0.001809351 0.015133894 -0.003234826 0.000525487 -0.010542617 0.014201927 -0.001078096 -0.002618397 -0.016661285 0.001062603 -0.008869607 0.002971566 -0.000343688 0.001049199 -0.005511963 0.000411236 0.002939378 -0.005130215 0.000409075 -0.000467508 0.002090138 -0.000161191 -0.000356405 0.002068556 -0.000149679 0.003910927 0.009229320 -0.000550559 0.004527828 0.002246306 -0.003914089 0.004416616 0.002702987 0.003731279 -0.000546202 -0.003383030 0.000189883 -0.005749540 0.004264735 -0.000401333 -0.009495921 0.002266794 -0.000336781 0.008709904 -0.000697525 0.000218598 0.055775673 0.012460421 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -773.792507996346 -773.792580203650 -0.000072207303 -773.792578407860 0.000001795789 -773.792581112325 -0.000002704465 -773.792604161885 -0.000023049559 -773.792604181108 -0.000000019224 -773.792604331715 -0.000000150606 -773.792604453027 -0.000000121312 -773.792604469900 -0.000000016873 -773.792604470513 -0.000000000613 -773.792604470634 -0.000000000121 -773.792604470628 0.000000000006 -773.792604471 12 7.702218481711e+02 -3.950240503358e+03 1.332722883824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -18.747081 -14.060704 -14.040664 -14.018795 -14.013765 -14.011971 -10.030453 -10.029163 -9.986230 -9.982776 -9.974656 -9.923169 -9.922776 -9.919770 -9.918052 -9.913309 -9.897726 -0.966243 -0.940943 -0.909380 -0.870868 -0.831740 -0.808261 -0.784219 -0.710364 -0.691833 -0.669861 -0.629601 -0.626976 -0.582708 -0.568828 -0.537921 -0.523423 -0.503179 -0.494797 -0.467685 -0.453430 -0.429466 -0.427693 -0.412513 -0.406263 -0.400739 -0.395539 -0.387890 -0.377396 -0.363182 -0.356524 -0.340643 -0.331587 -0.323929 -0.321505 -0.307062 -0.306491 -0.271301 -0.241594 -0.233963 -0.229118 -0.224326 -0.205588 -0.197559 -0.096777 -0.072663 -0.057058 -0.048730 0.003413 0.048947 0.055940 0.059929 0.079350 0.091006 0.101398 0.103759 0.122152 0.135083 0.136596 0.138052 0.141186 0.150011 0.164339 0.168185 0.173448 0.182076 0.198682 0.203842 0.207723 0.224587 0.225934 0.239063 0.249651 0.254655 0.257133 0.260990 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15.956994 15.955693 15.956912 15.954080 15.954319 15.953806 15.954452 15.953626 15.954709 1.810528 2.616364 1.926894 1.953235 2.082102 2.055125 1.658390 1.700209 1.621822 1.544518 1.723747 1.791195 1.583901 1.523215 1.559639 1.602625 1.361357 1.484133 1.737671 1.695377 1.178946 1.508294 1.489836 1.402927 1.446911 1.021672 1.210564 1.235281 1.359094 1.859650 1.171497 1.640691 1.818967 1.392692 1.629653 1.533491 1.557279 1.153210 1.761128 1.904016 1.953533 1.649914 2.346048 1.781929 1.848591 1.882250 1.501034 1.855113 1.415117 1.294010 2.277326 1.260110 1.252274 1.212516 1.813778 1.890693 1.185507 1.420170 1.582590 1.432500 1.841607 1.380626 1.859806 1.114164 1.435958 1.453586 1.581964 1.424628 1.194294 1.561441 1.517153 1.154710 1.606366 1.722091 1.938473 1.299594 1.755480 1.754489 1.371137 1.340200 1.933618 1.417878 1.388008 1.348808 1.260209 1.914057 1.364657 2.092000 2.194434 2.250499 1.852629 1.706132 2.274743 2.296438 2.019352 2.011528 1.502053 1.934655 2.278903 2.701144 1.460144 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13255 0.85916 0.97629 0.86668 1.20024 1.20664 0.95549 0.33410 0.34086 0.36066 1.15909 0.83116 0.82362 0.73925 0.96868 1.00152 1.16423 0.07938 0.18844 0.45418 1.15965 0.83042 0.87880 0.72414 1.04592 0.98243 0.93330 0.18319 0.07847 0.32683 1.15976 0.83033 0.88729 0.74104 0.91573 1.11540 0.90084 -0.07243 0.30855 0.32178 1.15977 0.83035 0.89082 0.72688 1.07883 0.95118 0.90058 0.23844 -0.01432 0.31571 1.15907 0.83133 0.82550 0.71989 1.00762 0.95971 1.18769 0.19408 0.17741 0.51656 1.17441 0.81407 0.76801 0.32055 0.82386 0.94931 0.79061 -0.08150 -0.19900 0.19317 1.17435 0.81393 0.75208 0.46455 0.90109 0.91330 0.79514 -0.13370 -0.23972 0.23356 1.17433 0.81402 0.74947 0.55455 0.95044 0.91135 0.77131 0.06711 0.10731 0.23880 1.17433 0.81407 0.74565 0.56999 0.91752 0.92069 0.79217 0.09941 0.15670 0.26297 1.17440 0.81393 0.75094 0.59557 0.92375 0.94302 0.73948 0.00856 0.15006 0.24854 1.17441 0.81400 0.75600 0.55516 0.94205 0.93527 0.72583 0.12086 0.11022 0.21040 1.17466 0.81386 0.79284 0.34381 0.89340 0.89423 0.66255 0.06734 0.06454 0.18050 1.17439 0.81431 0.78424 0.23414 0.86981 0.88195 0.79015 0.02601 0.13788 0.18848 1.17420 0.81427 0.72616 0.71682 0.94206 0.87637 0.91830 0.26082 0.15982 0.20078 1.17445 0.81429 0.78919 0.20840 0.88612 0.87066 0.76895 0.20713 0.00166 0.18480 1.17449 0.81419 0.78898 0.44775 0.93149 0.89416 0.72467 0.16843 0.16853 0.19677 0.50649 0.18799 0.51454 0.25551 0.51720 0.24351 0.50906 0.21148 0.48757 0.17293 0.50511 0.25816 0.50518 0.25828 0.50594 0.23360 0.51519 0.23356 0.48761 0.17803 0.48587 0.16993 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N N N N C C C C C C C C C C C H H H H H H H H H H H -0.232672 -0.409553 -0.143151 -0.108291 -0.078237 -0.578856 0.446517 0.325428 -0.338673 -0.453516 -0.348261 -0.344198 0.112278 0.098633 -0.789590 0.094354 -0.309467 0.305518 0.229948 0.239297 0.279455 0.339499 0.236726 0.236538 0.260456 0.251249 0.334363 0.344204 0.00000 1.19102694e+00 1.36410277e+00 -6.99786499e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0273 3.4672 -0.1779 4.6063 -122.4250 -79.0002 -102.2778 -1.3353 -0.4560 -1.6573 -21.1907 22.2341 -1.0435 -1.3353 -0.4560 -1.6573 148.2648 24.7970 5.8653 26.0201 81.8643 -0.3816 -0.3289 -3.4415 -0.6693 -0.3972 -7865.3857 -900.3972 -118.6795 -260.1458 -72.0610 179.0853 19.3190 -63.3962 35.2590 -1089.7408 -1178.0288 -217.2095 -12.7235 -32.7998 -17.7810 0 -773.7926045 9.867E-9 9.743E-5 -15.7547543,16.5305407,-0.7757864,-0.9927741,-0.3390541,-1.232137 C01 [X(C11H11N5O1)] 1.1910269 1.3641028 -0.0699786 @ 0.000082903 0.000172003 -0.000006549 0.000033599 -0.000250867 0.000022937 0.000018275 0.000046900 -0.000002535 -0.000031973 0.000062147 -0.000020838 0.000083271 -0.000258823 0.000004069 -0.000027507 -0.000114988 0.000009414 -0.000143624 0.000148917 -0.000021020 -0.000394340 -0.000153201 0.000001430 -0.000022711 -0.000027248 0.000003962 0.000098790 -0.000060736 0.000008382 0.000219609 0.000086892 0.000000502 0.000041174 0.000078864 -0.000004608 0.000111618 -0.000120058 0.000014798 0.000029327 -0.000049678 -0.000006521 0.000181030 -0.000249861 0.000022800 -0.000197303 0.000179233 -0.000018316 0.000164597 0.000165276 0.000019801 -0.000020439 0.000021801 -0.000000227 -0.000026922 0.000023818 -0.000009012 -0.000051456 -0.000019082 0.000003490 -0.000018604 -0.000013293 -0.000001739 0.000010032 0.000081582 -0.000006945 -0.000072885 0.000093888 0.000017027 -0.000072854 0.000089864 -0.000017340 -0.000017314 0.000025114 0.000006130 0.000006426 -0.000032257 -0.000015111 0.000034206 0.000042554 -0.000001330 -0.000016922 0.000031239 -0.000002650 218.15059999999988 AuxInfo=1/0/N:15,11,12,9,10,17,13,8,7,16,14,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.2,17.1/rA:28O1NN2N2N2NC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;s2;;s7;s7;s8s9;s8s10;s1s8;s2s3s4;s13;s3s5s6;s4s5;s9;s10;s11;s12;s2;s15;s15;s15;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000227748 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H11N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.15059999999988 0 1 AuxInfo=1/0/N:15,11,12,9,10,17,13,8,7,16,14,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.2,17.1/rA:28O1NN2N2N2NC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;s2;;s7;s7;s8s9;s8s10;s1s8;s2s3s4;s13;s3s5s6;s4s5;s9;s10;s11;s12;s2;s15;s15;s15;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32646.inp" -scrdir="/scratch/" chk=000227748-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227748 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000411 0.000100 0.034488 0.009549 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.617975e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1073.5031641503 192 452 192 60 60 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.15059999999988 AuxInfo=1/0/N:15,11,12,9,10,17,13,8,7,16,14,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.2,17.1/rA:28O1NN2N2N2NC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;s2;;s7;s7;s8s9;s8s10;s1s8;s2s3s4;s13;s3s5s6;s4s5;s9;s10;s11;s12;s2;s15;s15;s15;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.457823 0.000000 7.822398 2.399156 0.000000 8.768872 2.311438 2.444199 0.000000 10.205192 4.127188 2.452735 2.432026 0.000000 9.676166 4.738631 2.344031 4.104126 2.342812 0.000000 5.094874 1.411354 3.044411 3.694600 5.222633 5.292592 0.000000 2.407783 4.261770 5.420773 6.540281 7.821801 7.286226 2.852470 0.000000 4.876658 2.499739 2.975730 4.480833 5.410772 4.845434 1.422021 2.469055 0.000000 4.234152 2.418011 4.446726 4.676006 6.505268 6.717800 1.427382 2.455581 2.459634 0.000000 3.706496 3.762654 4.333198 5.864252 6.783195 5.992507 2.443476 1.420339 1.407153 2.813974 0.000000 2.834581 3.711170 5.442139 6.012017 7.676240 7.575566 2.453620 1.423857 2.833578 1.399730 2.441083 0.000000 1.268782 5.758051 6.832776 8.038153 9.260830 8.556941 4.349930 1.498051 3.857098 3.809516 2.565856 2.513787 0.000000 7.635008 1.383194 1.364104 1.387994 2.747187 3.554102 2.552098 5.322653 3.130672 3.765687 4.530271 4.986926 6.810817 0.000000 2.429638 6.679031 7.293787 8.859396 9.744954 8.682564 5.284646 2.604601 4.420406 5.059943 3.013542 3.899708 1.527130 7.540376 0.000000 9.175386 3.603231 1.376744 2.737803 1.381216 1.366353 4.408600 6.769024 4.306322 5.794459 5.619766 6.818217 8.154604 2.304327 8.517873 0.000000 9.932215 3.533954 2.735440 1.358032 1.363100 3.547672 4.838818 7.628371 5.382091 5.945655 6.789238 7.238537 9.115483 2.305763 9.802285 2.299093 0.000000 5.851047 2.741617 2.248226 4.239988 4.687146 3.825411 2.169183 3.463816 1.090533 3.441813 2.187240 3.923933 4.750293 2.854581 5.065953 3.457696 4.900521 0.000000 4.885944 2.624257 4.943191 4.609896 6.718637 7.279323 2.188686 3.448709 3.453120 1.097502 3.911474 2.167477 4.680799 3.997681 6.029261 6.214493 5.951927 4.345438 0.000000 4.061233 4.648083 4.748814 6.588920 7.179530 6.035903 3.427478 2.184694 2.154659 3.909239 1.095332 3.439788 2.802304 5.212118 2.647108 5.910087 7.374748 2.500907 5.006726 0.000000 2.473924 4.594801 6.483883 6.846651 8.653400 8.653012 3.454033 2.165643 3.928225 2.178065 3.425157 1.094880 2.679574 5.928153 4.198839 7.855871 8.123662 5.018669 2.514328 4.335368 0.000000 6.770525 1.025119 3.253769 2.321060 4.551324 5.540362 2.085098 4.775546 3.390860 2.542954 4.528561 3.939889 6.237056 1.998373 7.311433 4.301039 3.673037 3.751560 2.296116 5.494429 4.642618 0.000000 3.159414 6.657189 7.054314 8.751504 9.479621 8.298272 5.310348 2.904263 4.320594 5.264174 2.984424 4.241223 2.183589 7.410236 1.106101 8.220398 9.621535 4.836266 6.272853 2.434888 4.670782 7.357038 0.000000 3.160994 6.654351 7.054203 8.747237 9.477838 8.300955 5.308166 2.902594 4.316830 5.263720 2.980004 4.241383 2.183672 7.407685 1.106019 8.220517 9.617802 4.831718 6.273116 2.427964 4.672401 7.353264 1.783794 0.000000 2.527674 7.700350 8.391284 9.912647 10.843089 9.770288 6.294637 3.512200 5.500718 5.931097 4.094188 4.665817 2.153095 8.608823 1.100333 9.618201 10.881654 6.165945 6.831584 3.739119 4.747999 8.281298 1.797610 1.797783 0.000000 10.854076 4.400824 3.829541 2.092863 2.094560 4.429068 5.766868 8.596338 6.418528 6.764872 7.823381 8.104865 10.091330 3.299473 10.836115 3.291497 1.094101 5.982238 6.633407 8.444351 8.930495 4.340146 10.671630 10.666769 11.907572 0.000000 9.132283 4.861797 2.527963 4.696881 3.272350 1.016883 5.141942 6.787483 4.436834 6.559656 5.425912 7.253527 7.961118 3.876644 7.945631 2.068964 4.364095 3.356434 7.252328 5.317941 8.346627 5.770938 7.525367 7.530333 9.017007 5.319881 0.000000 10.691865 5.623881 3.265668 4.674267 2.504990 1.017298 6.270152 8.303263 5.862102 7.690393 7.004267 8.580851 9.567183 4.359594 9.658714 2.058303 3.851954 4.841648 8.205724 7.015464 9.654287 6.357675 9.252555 9.255097 10.740863 4.550000 1.775143 0.000000 C11H11N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.15059999999988 AuxInfo=1/0/N:15,11,12,9,10,17,13,8,7,16,14,6,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.2,17.1/rA:28O1NN2N2N2NC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;s2;;s7;s7;s8s9;s8s10;s1s8;s2s3s4;s13;s3s5s6;s4s5;s9;s10;s11;s12;s2;s15;s15;s15;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3247117 0.1905765 0.1667852 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= 7750 NPrTT= 40293 LenC2= 6704 LenP2D= 22197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.38D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -773.494124021544 -772.885671751976 0.608452269568 -773.416420340083 -0.530748588108 -773.657877754672 -0.241457414589 -773.759888637975 -0.102010883302 -773.786504161792 -0.026615523818 -773.791347721962 -0.004843560170 -773.792453517924 -0.001105795961 -773.792543070327 -0.000089552403 -773.792561472968 -0.000018402641 -773.792563321609 -0.000001848641 -773.792608875859 -0.000045554250 -773.792608744556 0.000000131304 -773.792609089295 -0.000000344739 -773.792609156749 -0.000000067454 -773.792609178570 -0.000000021821 -773.792609179811 -0.000000001241 -773.792609179925 -0.000000000114 -773.792609179915 0.000000000009 -773.792609179936 -0.000000000020 -773.792609180 20 7.702217638460e+02 -3.950240274676e+03 1.332722737500e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255538. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.10D-15 1.15D-09 XBig12= 9.34D+02 2.67D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.10D-15 1.15D-09 XBig12= 2.36D+02 3.26D+00. 84 vectors produced by pass 2 Test12= 9.10D-15 1.15D-09 XBig12= 1.04D+00 1.19D-01. 84 vectors produced by pass 3 Test12= 9.10D-15 1.15D-09 XBig12= 6.21D-04 3.16D-03. 70 vectors produced by pass 4 Test12= 9.10D-15 1.15D-09 XBig12= 1.73D-07 4.49D-05. 16 vectors produced by pass 5 Test12= 9.10D-15 1.15D-09 XBig12= 1.97D-11 6.43D-07. 2 vectors produced by pass 6 Test12= 9.10D-15 1.15D-09 XBig12= 1.97D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 424 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.263 2.787 170.456 0.126 0.044 67.261 574.720 25.936 373.608 0.458 0.151 102.392 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1362.800S Sun Jan 7 12:22:44 2018 -18.74708 -14.06071 -14.04066 -14.01879 -14.01377 -14.01197 -10.03045 -10.02916 -9.98623 -9.98278 -9.97466 -9.92317 -9.92278 -9.91978 -9.91806 -9.91332 -9.89773 -0.96624 -0.94094 -0.90938 -0.87087 -0.83174 -0.80826 -0.78422 -0.71037 -0.69183 -0.66986 -0.62960 -0.62698 -0.58271 -0.56883 -0.53792 -0.52342 -0.50318 -0.49480 -0.46769 -0.45343 -0.42947 -0.42769 -0.41252 -0.40627 -0.40074 -0.39554 -0.38789 -0.37740 -0.36318 -0.35653 -0.34065 -0.33159 -0.32393 -0.32151 -0.30706 -0.30649 -0.27130 -0.24160 -0.23396 -0.22912 -0.22433 -0.20559 -0.19756 -0.09678 -0.07267 -0.05706 -0.04873 0.00341 0.04895 0.05594 0.05993 0.07934 0.09101 0.10139 0.10376 0.12215 0.13508 0.13659 0.13805 0.14118 0.15001 0.16434 0.16818 0.17344 0.18208 0.19868 0.20384 0.20772 0.22458 0.22594 0.23906 0.24963 0.25464 0.25714 0.26099 0.27021 0.27190 0.28401 0.28532 0.30093 0.30397 0.31782 0.32330 0.32918 0.32948 0.33208 0.34122 0.35080 0.35167 0.37167 0.37428 0.39268 0.39275 0.39417 0.39894 0.41450 0.41863 0.42055 0.43675 0.43775 0.44037 0.45560 0.47119 0.48227 0.48672 0.49496 0.51630 0.53272 0.55582 0.56818 0.57821 0.59470 0.60569 0.60953 0.61897 0.62821 0.64235 0.66123 0.68238 0.68909 0.70333 0.72785 0.75007 0.76245 0.76548 0.78507 0.79921 0.82446 0.83188 0.84902 0.88294 0.89310 0.89460 0.91552 0.92414 0.94252 0.96373 0.98078 1.03097 1.04866 1.05661 1.05693 1.09121 1.10229 1.11617 1.15817 1.19940 1.21551 1.26060 1.27575 1.32507 1.34513 1.38101 1.39743 1.44617 1.46026 1.50171 1.66042 22.28199 22.40711 22.42791 22.45325 22.49928 22.56441 22.57949 22.61210 22.65856 22.72172 22.77330 31.42798 31.45678 31.49409 31.50551 31.53429 41.54528 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N N N N C C C C C C C C C C C H H H H H H H H H H H -0.232679 -0.409593 -0.143167 -0.108281 -0.078228 -0.578894 0.446536 0.325395 -0.338689 -0.453534 -0.348249 -0.344205 0.112296 0.098622 -0.789630 0.094382 -0.309453 0.305544 0.229959 0.239317 0.279469 0.339507 0.236737 0.236553 0.260459 0.251257 0.334365 0.344203 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 17 O N N N N N C C C C C C C C C C C -0.232679 -0.070086 -0.143167 -0.108281 -0.078228 0.099673 0.446536 0.325395 -0.033146 -0.223574 -0.108932 -0.064736 0.112296 0.098622 -0.055881 0.094382 -0.058196 0.00000 1.20591248e+00 1.35279030e+00 -1.75295797e-03 3.09263045e+02 2.78682628e+00 1.70456069e+02 1.25999727e-01 4.36191006e-02 6.72613947e+01 -4.2000 -0.0007 0.0003 0.0008 5.5008 9.2821 38.5837 43.6169 78.1667 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.4108 43.5575 78.1576 78.4433 109.6001 155.9336 174.5699 184.5906 205.2008 247.5164 282.4855 302.4935 397.2191 410.4274 413.7011 446.7103 475.9563 500.2703 518.4439 561.7176 566.8505 572.2240 594.7300 622.3949 663.6375 685.7818 712.5172 733.4370 748.7764 783.4181 803.7911 848.2677 860.9204 862.2855 915.0895 943.6966 948.3245 964.8310 987.3350 998.4889 1004.7357 1026.6308 1072.0279 1074.5646 1126.0626 1186.1876 1188.9186 1247.9452 1267.7152 1278.9669 1308.9281 1324.5732 1368.2834 1374.9330 1405.3062 1428.2883 1448.8192 1463.2462 1466.8774 1494.0371 1499.4473 1520.1705 1546.6578 1579.1026 1595.0439 1621.0535 1627.0819 2984.6961 3069.0018 3117.3952 3125.4685 3145.8001 3160.2700 3164.9356 3193.5477 3509.9967 3551.7462 3710.4650 5.1302 5.4162 4.1701 5.0525 7.0681 1.0308 5.5163 7.9974 6.7854 7.4160 4.1003 5.0228 3.8000 3.2848 2.9551 2.7663 5.3059 3.0470 1.2612 1.0478 7.8268 5.0169 2.3315 6.8411 6.8163 2.2491 5.3557 2.3586 3.0383 6.5495 8.0280 1.3395 1.4916 5.9147 10.7313 2.3766 2.4345 1.4492 1.3390 1.3382 3.0729 1.8100 2.5592 2.5335 1.3692 1.2297 3.9226 3.7002 2.3975 3.5675 1.6905 2.0600 1.3418 2.1020 2.5277 4.5171 1.1066 1.0498 4.5244 2.3450 3.0276 5.1023 3.1480 3.4276 5.2479 2.0633 5.6508 1.0374 1.0969 1.0900 1.0991 1.0899 1.0947 1.0934 1.0944 1.0751 1.0445 1.1058 0.0045 0.0061 0.0150 0.0183 0.0500 0.0148 0.0990 0.1606 0.1683 0.2677 0.1928 0.2708 0.3533 0.3260 0.2980 0.3252 0.7082 0.4493 0.1997 0.1948 1.4817 0.9679 0.4859 1.5614 1.7687 0.6232 1.6020 0.7475 1.0036 2.3683 3.0560 0.5679 0.6514 2.5911 5.2945 1.2470 1.2899 0.7948 0.7690 0.7860 1.8277 1.1240 1.7329 1.7236 1.0229 1.0195 3.2668 3.3952 2.2701 3.4382 1.7065 2.1295 1.4800 2.3412 2.9411 5.4292 1.3686 1.3243 5.7359 3.0841 4.0106 6.9470 4.4368 5.0357 7.8665 3.1945 8.8141 5.4452 6.0873 6.2412 6.3258 6.3550 6.4416 6.4532 6.5762 7.8041 7.7635 8.9699 1.2094 0.4863 4.0604 1.5759 0.1200 0.5432 8.3123 4.3032 2.1709 2.7765 0.4483 0.0417 9.8626 1.7519 0.0651 28.1240 11.5451 15.9137 235.4188 28.1807 9.9681 5.9386 17.3066 1.5288 10.5382 29.6624 4.3243 13.0773 4.8063 4.1200 37.2891 31.8291 83.0560 0.9298 26.9847 37.1713 16.7788 9.0979 0.0126 2.5913 1.2015 1.5756 2.9549 0.0869 11.5981 71.1167 30.5004 56.7453 38.2862 369.2197 21.2518 57.0305 56.2537 27.6554 210.5605 38.3675 64.5808 20.3662 37.4360 544.3685 167.2013 1325.9864 209.8527 11.6510 238.0044 275.5208 169.3027 3.8773 13.7516 13.9414 20.5526 9.3879 4.1366 25.0908 8.5897 46.0229 115.6163 53.0284 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.31 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.08 0.00 0.00 0.21 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 -0.21 0.00 0.00 0.06 0.00 0.00 -0.18 0.00 0.00 0.11 0.00 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