Gaussian 09 GINC-KIMIK2027 CBGUSER 000276233 EM64L-G09RevD.01 19-Mar-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 246.15739999999988 0 1 AuxInfo=1/0/N:18,19,16,17,11,12,8,10,7,15,9,14,13,6,4,5,1,2,3/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:28O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;;;s7;s4s7;s8;s7;s9;s1s4s10;s5s11;s6s12s14;s8;s10;s16;s17s18;s11;s4;s12;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24770.inp" -scrdir="/scratch/" chk=000276233.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 000276233 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R30 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 14 16 16 17 17 18 18 19 13 5 5 9 13 21 14 15 27 28 8 9 11 10 16 12 13 17 14 20 15 22 15 18 23 19 24 19 25 26 1.214 1.2215 1.2322 1.3977 1.4396 1.0266 1.4456 1.3684 1.006 1.0244 1.4621 1.4409 1.3875 1.4123 1.4113 1.3961 1.4701 1.4097 1.4117 1.1033 1.4175 1.0868 1.4382 1.3908 1.0908 1.389 1.0949 1.405 1.0918 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 9 9 13 2 2 3 15 15 27 8 8 9 7 7 10 4 4 7 8 8 13 7 7 14 9 9 15 1 1 4 5 5 11 6 6 12 8 8 18 10 10 19 16 16 19 17 17 18 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 17 17 17 18 18 18 19 19 19 13 21 21 3 14 14 27 28 28 9 11 11 10 16 16 7 12 12 13 17 17 14 20 20 15 22 22 4 10 10 11 15 15 12 14 14 18 23 23 19 24 24 19 25 25 18 26 26 123.9229 119.4037 116.6734 123.09 118.3871 118.5229 121.3803 121.3478 117.2718 119.7106 122.5325 117.7568 119.5373 121.9821 118.4806 119.0953 119.7338 121.1709 121.5525 120.4976 117.9499 122.4871 119.9087 117.6042 120.5813 120.1615 119.2572 116.1631 127.6556 116.1813 117.6383 123.0102 119.3516 119.4248 121.9229 118.6522 120.5502 119.8878 119.562 120.1861 118.9079 120.9061 120.6752 119.7819 119.5429 119.6103 120.3817 120.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 13 13 21 21 9 9 21 21 2 2 3 3 27 27 28 28 9 9 11 11 8 8 11 11 8 8 9 9 7 7 16 16 7 7 10 10 4 4 7 7 8 8 17 17 8 8 13 13 7 7 20 20 9 9 22 22 5 5 11 11 8 8 23 23 10 10 24 24 16 16 25 25 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 7 12 7 12 1 10 1 10 11 15 11 15 12 14 12 14 10 16 10 16 4 12 4 12 14 20 14 20 13 17 13 17 18 23 18 23 15 22 15 22 1 4 1 4 19 24 19 24 5 15 5 15 6 14 6 14 6 12 6 12 19 25 19 25 18 26 18 26 17 26 17 26 -0.0032 179.9971 179.9979 -0.0018 179.9924 0.0079 -0.0087 -179.9932 -0.0021 -179.9995 -179.995 0.0075 0.0047 -179.9988 -180.0 -0.0035 0.0019 -179.9963 -179.9977 0.0041 -0.0019 179.9977 179.9976 -0.0027 -179.9989 0.0022 0.0015 -179.9974 0.0031 -179.9971 -179.9986 0.0011 179.9975 -0.0023 -0.0007 179.9995 -179.9983 -0.0005 0.002 179.9998 -179.9902 -0.0077 0.01 179.9925 -0.001 179.9995 179.9988 -0.0007 -179.9973 0.0002 0.0017 179.9992 179.9964 -0.0002 -0.0014 -179.998 -0.0001 179.9964 -179.9975 -0.001 0.0001 179.9999 179.9999 -0.0003 0.0004 -179.9997 179.9999 -0.0002 0.0001 -179.9998 -179.9998 0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 168 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= 8778 NPrTT= 46179 LenC2= 7800 LenP2D= 26147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.67D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01088 0.01165 0.01296 0.01456 0.01556 0.01566 0.01649 0.01697 0.01721 0.01743 0.01821 0.01833 0.01882 0.02008 0.02040 0.02051 0.02062 0.02089 0.02104 0.02109 0.02112 0.02117 0.02128 0.02165 0.09688 0.14117 0.15737 0.16000 0.16000 0.16000 0.16000 0.16002 0.16056 0.16104 0.19773 0.22005 0.22653 0.23148 0.23253 0.23890 0.24568 0.24805 0.25000 0.25000 0.25000 0.25740 0.26505 0.30821 0.33398 0.34256 0.34546 0.34626 0.34883 0.35029 0.35250 0.35527 0.36165 0.38152 0.38747 0.40021 0.40545 0.41500 0.42843 0.43314 0.43390 0.43651 0.44780 0.45376 0.45665 0.46147 0.46735 0.47341 0.49051 0.51228 0.65831 0.82853 0.91797 0.97370 RFO step: Lambda=-1.57303977D-05 EMin= 1.08796314D-02 1 2 3 0.00127560 0.00000138 0.00000000 0.00000104 0.00000025 0.00000025 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 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.39658 2.44638 2.48249 2.63868 2.66474 1.93714 2.74998 2.59355 1.92136 1.94215 2.78192 2.72716 2.65340 2.70566 2.69126 2.65763 2.80135 2.67893 2.66869 2.06413 2.68775 2.07183 2.73634 2.65520 2.06719 2.65232 2.06912 2.68268 2.06985 2.06817 2.20144 2.08314 1.99860 2.12497 2.07924 2.07896 2.10218 2.04787 2.13314 2.07951 2.16311 2.04056 2.08390 2.14393 2.05535 2.07109 2.09227 2.11982 2.11572 2.11104 2.05643 2.13332 2.11993 2.02994 2.12549 2.08606 2.07163 2.08631 2.18217 2.01470 2.03999 2.13026 2.11294 2.10828 2.14067 2.03424 2.11113 2.09825 2.07381 2.09942 2.05631 2.12745 2.10621 2.08541 2.09156 2.08322 2.10182 2.09815 0.00000 -3.14159 3.14159 0.00001 -3.14157 -0.00002 0.00002 3.14158 -0.00158 3.13997 -3.13988 0.00167 0.00002 3.14155 -3.14152 0.00002 -0.00001 3.14158 3.14159 -0.00001 0.00002 -3.14158 -3.14158 0.00000 3.14155 0.00001 -0.00003 -3.14158 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 3.14157 0.00002 -0.00003 -3.14158 0.00000 3.14159 -3.14159 0.00000 -3.14158 0.00006 -0.00003 -3.14158 3.14156 0.00002 -0.00003 -3.14157 0.00005 -3.14159 -3.14159 -0.00005 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00022 -0.00069 0.00021 0.00019 0.00042 -0.00015 -0.00004 0.00024 0.00045 -0.00037 -0.00019 0.00011 -0.00017 0.00034 0.00027 0.00015 0.00049 0.00044 0.00042 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00054 -0.00118 -0.00023 0.00048 0.00136 -0.00034 -0.00021 0.00034 0.00081 -0.00070 -0.00041 0.00010 -0.00046 0.00056 0.00049 0.00016 0.00106 0.00082 0.00098 -0.00013 0.00024 0.00030 0.00070 0.00059 0.00049 0.00110 -0.00030 0.00091 0.00022 0.00038 0.00024 0.00021 -0.00045 -0.00077 0.00190 -0.00113 0.00140 -0.00011 -0.00129 0.00002 -0.00063 0.00061 -0.00020 -0.00087 0.00107 0.00034 0.00042 -0.00076 0.00092 -0.00085 -0.00007 0.00105 -0.00079 -0.00025 -0.00016 0.00044 -0.00027 0.00005 0.00126 -0.00131 0.00186 0.00042 -0.00228 -0.00081 -0.00073 0.00154 -0.00039 0.00013 0.00026 0.00017 0.00005 -0.00021 -0.00014 0.00002 0.00012 0.00014 0.00000 -0.00014 -0.00001 -0.00002 -0.00001 -0.00001 -0.00009 0.00006 -0.00010 0.00005 0.00170 0.00171 -0.00168 -0.00166 -0.00002 0.00004 -0.00003 0.00003 0.00003 0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00006 -0.00001 0.00003 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00010 -0.00006 0.00011 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00005 -0.00007 0.00001 -0.00001 0.00001 -0.00004 0.00002 -0.00003 0.00000 0.00005 0.00002 0.00007 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00054 -0.00118 -0.00023 0.00048 0.00136 -0.00034 -0.00021 0.00034 0.00081 -0.00070 -0.00041 0.00010 -0.00046 0.00056 0.00049 0.00016 0.00106 0.00082 0.00098 -0.00013 0.00024 0.00030 0.00070 0.00059 0.00049 0.00110 -0.00030 0.00091 0.00022 0.00038 0.00024 0.00021 -0.00045 -0.00077 0.00190 -0.00113 0.00140 -0.00011 -0.00129 0.00002 -0.00063 0.00061 -0.00020 -0.00087 0.00107 0.00034 0.00042 -0.00076 0.00092 -0.00085 -0.00007 0.00105 -0.00079 -0.00025 -0.00016 0.00044 -0.00027 0.00005 0.00126 -0.00131 0.00186 0.00042 -0.00228 -0.00081 -0.00073 0.00154 -0.00039 0.00013 0.00026 0.00017 0.00005 -0.00021 -0.00014 0.00002 0.00012 0.00014 0.00000 -0.00014 -0.00001 -0.00002 -0.00001 -0.00001 -0.00009 0.00006 -0.00010 0.00005 0.00170 0.00171 -0.00168 -0.00166 -0.00002 0.00004 -0.00003 0.00003 0.00003 0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00006 -0.00001 0.00003 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00010 -0.00006 0.00011 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00005 -0.00007 0.00001 -0.00001 0.00001 -0.00004 0.00002 -0.00003 0.00000 0.00005 0.00002 0.00007 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 2.39603 2.44520 2.48226 2.63916 2.66611 1.93680 2.74976 2.59389 1.92217 1.94144 2.78151 2.72727 2.65294 2.70622 2.69175 2.65778 2.80241 2.67975 2.66967 2.06401 2.68798 2.07213 2.73703 2.65578 2.06768 2.65342 2.06882 2.68358 2.07008 2.06855 2.20168 2.08335 1.99815 2.12421 2.08115 2.07783 2.10358 2.04776 2.13185 2.07953 2.16248 2.04118 2.08370 2.14307 2.05642 2.07144 2.09268 2.11907 2.11664 2.11018 2.05636 2.13437 2.11914 2.02968 2.12533 2.08650 2.07136 2.08636 2.18344 2.01339 2.04185 2.13068 2.11066 2.10746 2.13994 2.03578 2.11074 2.09837 2.07407 2.09959 2.05636 2.12723 2.10608 2.08543 2.09168 2.08336 2.10182 2.09801 -0.00001 3.14158 3.14159 -0.00001 3.14153 0.00004 -0.00007 -3.14156 0.00012 -3.14151 -3.14155 0.00001 0.00000 3.14159 -3.14154 0.00005 0.00001 -3.14157 3.14159 0.00000 -0.00002 3.14158 3.14159 0.00000 -3.14157 0.00000 0.00000 3.14158 0.00002 -3.14158 -3.14158 0.00000 3.14158 -0.00001 0.00000 -3.14159 -3.14158 0.00000 0.00001 3.14159 -3.14152 -0.00005 0.00008 3.14155 0.00000 -3.14159 3.14158 -0.00001 3.14155 -0.00001 -0.00003 -3.14159 3.14158 -0.00002 -0.00001 3.14159 0.00005 -3.14154 -3.14157 0.00002 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000717 0.000198 0.006226 0.001275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.865170e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 14 16 16 17 17 18 18 19 13 5 5 9 13 21 14 15 27 28 8 9 11 10 16 12 13 17 14 20 15 22 15 18 23 19 24 19 25 26 1.2682 1.2946 1.3137 1.3963 1.4101 1.0251 1.4552 1.3724 1.0167 1.0277 1.4721 1.4432 1.4041 1.4318 1.4242 1.4064 1.4824 1.4176 1.4122 1.0923 1.4223 1.0964 1.448 1.4051 1.0939 1.4035 1.0949 1.4196 1.0953 1.0944 -DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 9 9 13 2 2 3 15 15 27 8 8 9 7 7 10 4 4 7 8 8 13 7 7 14 9 9 15 1 1 4 5 5 11 6 6 12 8 8 18 10 10 19 16 16 19 17 17 18 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 17 17 17 18 18 18 19 19 19 13 21 21 3 14 14 27 28 28 9 11 11 10 16 16 7 12 12 13 17 17 14 20 20 15 22 22 4 10 10 11 15 15 12 14 14 18 23 23 19 24 24 19 25 25 18 26 26 126.1333 119.3551 114.5116 121.7521 119.1319 119.1158 120.4458 117.3341 122.2201 119.1472 123.9372 116.9156 119.3987 122.8384 117.7629 118.665 119.878 121.457 121.2219 120.9535 117.8247 122.2301 121.4631 116.3068 121.7816 119.5227 118.6958 119.5367 125.0294 115.434 116.8829 122.0548 121.0623 120.7954 122.6511 116.5535 120.9588 120.2208 118.8204 120.2882 117.8181 121.8938 120.6772 119.4853 119.8376 119.3595 120.4254 120.2151 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 13 13 21 21 9 9 21 21 2 2 3 3 27 27 28 28 9 9 11 11 8 8 11 11 8 8 9 9 7 7 16 16 7 7 10 10 4 4 7 7 8 8 17 17 8 8 13 13 7 7 20 20 9 9 22 22 5 5 11 11 8 8 23 23 10 10 24 24 16 16 25 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 7 12 7 12 1 10 1 10 11 15 11 15 12 14 12 14 10 16 10 16 4 12 4 12 14 20 14 20 13 17 13 17 18 23 18 23 15 22 15 22 1 4 1 4 19 24 19 24 5 15 5 15 6 14 6 14 6 12 6 12 19 25 19 25 18 26 18 26 17 26 17 0.0 180.0004 180.0 0.0003 180.0013 -0.001 0.0014 -180.0009 -0.0905 -180.0932 -179.9018 0.0954 0.0009 179.9977 -179.9956 0.0012 -0.0008 -180.0008 179.9996 -0.0004 0.0009 180.0005 180.0005 0.0001 -180.0022 0.0003 -0.0018 180.0007 -0.0002 -180.0 -180.0002 0.0 180.0 -0.0002 0.0 -180.0002 -180.0002 -0.0005 0.0001 179.9999 -180.0014 0.001 -0.0016 180.0008 0.0 -180.0002 180.0002 0.0 180.0005 0.0032 -0.0019 -179.9992 179.9982 0.0012 -0.0015 180.0014 0.0031 -179.9999 -179.9998 -0.0028 0.0001 -180.0001 180.0002 0.0 0.0 -180.0 180.0002 0.0002 -0.0001 -180.0001 180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15739999999988 AuxInfo=1/0/N:18,19,16,17,11,12,8,10,7,15,9,14,13,6,4,5,1,2,3/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:28O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;;;s7;s4s7;s8;s7;s9;s1s4s10;s5s11;s6s12s14;s8;s10;s16;s17s18;s11;s4;s12;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.180787 0.000000 8.548083 2.157276 0.000000 2.255459 6.290970 6.381444 0.000000 7.720297 1.221510 1.232186 5.659646 0.000000 7.075178 4.167223 2.620199 4.822026 2.949852 0.000000 4.110938 4.074356 4.752007 2.447131 3.742024 4.231440 0.000000 3.659568 5.001842 6.049478 2.845637 4.941109 5.692886 1.462111 0.000000 3.556517 4.927003 5.003131 1.397695 4.262283 3.683869 1.440923 2.510450 0.000000 2.411484 6.367796 7.235003 2.469990 6.197065 6.478030 2.483648 1.412337 2.872620 0.000000 5.495212 2.687015 3.560070 3.695053 2.444614 3.723650 1.387508 2.498983 2.421499 3.766903 0.000000 4.670186 4.749577 4.231011 2.416247 3.804594 2.405814 2.471399 3.796722 1.396101 4.268576 2.809923 0.000000 1.213954 6.975897 7.428135 1.439556 6.552883 6.150531 2.902465 2.515690 2.504325 1.470068 4.288996 3.763659 0.000000 6.303699 2.293701 2.304204 4.215741 1.445646 2.454098 2.454000 3.803936 2.818066 4.937372 1.411681 2.456218 5.155014 0.000000 5.960371 3.619015 2.820267 3.717976 2.534536 1.368440 2.863115 4.324795 2.443791 5.148756 2.460041 1.417516 4.947493 1.438243 0.000000 4.834605 4.910944 6.398407 4.256677 5.192234 6.577448 2.513028 1.411281 3.813633 2.426391 2.955899 4.982789 3.790088 4.367546 5.231108 0.000000 2.886453 7.409239 8.487727 3.753352 7.390925 7.874593 3.781334 2.450082 4.282057 1.409725 4.947556 5.677810 2.468012 6.216586 6.534776 2.800880 0.000000 5.074300 6.190792 7.771809 5.090941 6.556932 7.937741 3.782982 2.433420 4.943516 2.792060 4.346175 6.212992 4.261434 5.757853 6.581213 1.390830 2.414935 0.000000 4.273827 7.336829 8.722994 4.895947 7.546354 8.515624 4.286826 2.824959 5.139664 2.426092 5.181463 6.512116 3.751071 6.560967 7.148226 2.429442 1.389039 1.404974 0.000000 6.170125 2.320204 3.839090 4.601564 2.611160 4.606096 2.160795 2.737903 3.432899 4.139288 1.103294 3.912955 4.958081 2.157191 3.447399 2.623679 5.101930 3.960319 5.033876 0.000000 2.441748 7.001858 6.816357 1.026602 6.243486 4.913847 3.377834 3.872048 2.101523 3.391139 4.518300 2.613551 2.110227 4.807195 4.025791 5.282909 4.567840 6.086613 5.796418 5.495464 0.000000 4.769005 5.723230 4.919606 2.649587 4.693370 2.632279 3.456201 4.666785 2.157550 4.895769 3.896738 1.086829 4.088709 3.441824 2.167123 5.937557 6.277872 7.100198 7.252472 4.999783 2.404453 0.000000 5.793232 4.058016 5.765101 4.904820 4.534093 6.357520 2.745064 2.171546 4.175765 3.419266 2.634286 5.133651 4.681188 3.978413 5.079916 1.090759 3.891546 2.149672 3.413688 1.931089 5.920246 6.170731 0.000000 2.571507 8.430981 9.394925 4.077620 8.339638 8.564222 4.645589 3.432988 4.891937 2.162946 5.898298 6.260675 2.649933 7.099587 7.263465 3.895626 1.094882 3.415956 2.165755 6.140805 4.710803 6.712809 4.986341 0.000000 6.146462 6.459639 8.235715 6.157402 7.004198 8.689448 4.663449 3.421070 5.917820 3.883903 4.998577 7.129471 5.353176 6.391325 7.358496 2.152923 3.401475 1.091844 2.163064 4.401853 7.161245 8.062997 2.471291 4.316537 0.000000 4.947450 8.314249 9.773775 5.865027 8.584886 9.604178 5.375640 3.913741 6.201243 3.416301 6.247153 7.581875 4.622315 7.635409 8.236914 3.412673 2.155174 2.165547 1.088815 6.036243 6.715515 8.293631 4.306409 2.502084 2.487884 0.000000 7.133930 5.173034 3.556870 4.930777 3.955818 1.005989 4.824135 6.260328 4.004919 6.874189 4.535806 2.615812 6.337264 3.370737 2.078055 7.271902 8.283827 8.597110 9.051007 5.490301 4.810525 2.407645 7.157825 8.874086 9.412960 10.132796 0.000000 8.004638 3.829153 1.913894 5.749802 2.634414 1.024446 4.852192 6.302482 4.529768 7.222346 4.081947 3.346453 7.028495 2.684270 2.093021 7.028270 8.594197 8.413804 9.119709 4.789053 5.907376 3.655435 6.657969 9.350286 9.074787 10.206096 1.733768 0.000000 0.7398301 0.2495136 0.1865860 -14.03273 -10.02116 -9.99524 -9.98543 -9.96587 -9.94264 -9.93830 -9.93594 -9.93270 -9.92882 -9.92462 -9.92128 -9.92118 -9.91893 -1.16620 -0.99563 -0.99386 -0.89274 -0.87725 -0.81425 -0.79961 -0.74942 -0.73269 -0.71209 -0.68105 -0.64954 -0.61556 -0.60197 -0.58022 -0.55108 -0.53229 -0.52297 -0.51555 -0.49888 -0.49119 -0.48377 -0.45578 -0.44914 -0.43937 -0.42422 -0.41837 -0.41511 -0.40465 -0.40147 -0.39672 -0.37610 -0.37227 -0.35755 -0.35077 -0.32968 -0.32729 -0.31992 -0.29405 -0.27157 -0.25966 -0.25536 -0.24782 -0.23975 -0.22990 -0.22172 -0.20061 -0.11667 -0.08451 -0.07549 -0.04277 -0.01401 0.01519 0.04222 0.05253 0.07455 0.07663 0.08656 0.10486 0.12034 0.12469 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4.650207 6.686093 5.012788 0.000000 6.182326 6.572245 8.430643 6.160887 7.117649 8.801215 4.706250 3.448865 5.951475 3.909889 5.086754 7.183964 5.391555 6.486170 7.463507 2.165395 3.429373 1.095319 2.182272 4.548594 7.158917 8.111178 2.471526 4.355841 0.000000 4.946015 8.440848 9.959718 5.864775 8.692219 9.702659 5.428006 3.956376 6.234630 3.441392 6.342217 7.629177 4.656331 7.722911 8.332011 3.444096 2.173365 2.185596 1.094429 6.190517 6.700164 8.324354 4.333802 2.536326 2.515353 0.000000 7.205138 5.269921 3.575633 4.959095 3.978511 1.016740 4.870655 6.312261 4.038911 6.915548 4.569507 2.638514 6.347203 3.393377 2.081241 7.358950 8.333127 8.690781 9.130237 5.496804 4.832328 2.429819 7.276805 8.890071 9.515560 10.215410 0.000000 8.067365 3.841306 1.844618 5.752211 2.577965 1.027739 4.845151 6.306546 4.526700 7.231866 4.046087 3.342915 7.021207 2.643390 2.057966 7.063476 8.615267 8.461719 9.163253 4.712316 5.917188 3.680520 6.718776 9.348067 9.128991 10.256023 1.790051 0.000000 0.7328905 0.2427459 0.1823489 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= 203 203 203 203 203 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 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= 8778 NPrTT= 46179 LenC2= 7780 LenP2D= 26028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.75D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -889.155092899951 -888.502772625046 0.652320274905 -886.940559504474 1.562213120572 -889.334107674571 -2.393548170098 -889.523328623482 -0.189220948911 -889.541552502592 -0.018223879110 -889.560870101951 -0.019317599359 -889.567841487555 -0.006971385603 -889.568602704544 -0.000761216989 -889.568698807305 -0.000096102761 -889.568720363205 -0.000021555900 -889.568730503262 -0.000010140057 -889.568737194950 -0.000006691688 -889.568739822546 -0.000002627596 -889.568884610556 -0.000144788010 -889.568884783034 -0.000000172477 -889.568884869738 -0.000000086704 -889.568885053632 -0.000000183894 -889.568885061083 -0.000000007451 -889.568885061961 -0.000000000878 -889.568885062307 -0.000000000346 -889.568885062425 -0.000000000118 -889.568885062412 0.000000000014 -889.568885062 23 8.864890524076e+02 -4.748301277552e+03 1.636351518904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.24824328e-02 9.78145034e-01 -5.83738598e-05 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.063936046 0.044697722 0.000008178 0.020076437 -0.096037600 0.000013323 -0.090862476 0.036992454 -0.000004306 -0.000986625 -0.019942557 0.000010253 0.055114868 0.045216727 -0.000014604 -0.014700800 -0.000223203 -0.000002662 0.006003072 0.007217033 0.000002201 -0.009276451 0.001671518 -0.000000630 0.007268819 0.004317263 -0.000000140 0.004447517 0.003416662 0.000010370 -0.010548315 -0.013685715 0.000001471 -0.002803105 -0.007051230 -0.000000162 -0.062707419 -0.018672710 -0.000031922 0.020494120 0.008549126 0.000005115 -0.008974613 0.001430830 0.000004153 -0.005832745 -0.004437092 -0.000000574 0.007362697 0.009867384 0.000002279 0.000674487 -0.012068167 0.000000859 0.009843053 -0.004028512 -0.000001319 -0.004200569 0.007702760 -0.000001117 0.003990275 -0.002497460 0.000000485 -0.001106525 0.005929742 -0.000000250 0.000157488 -0.002328867 -0.000000737 -0.001066225 0.001339384 0.000000159 -0.000050625 -0.002577902 -0.000000064 0.003798655 -0.001342026 -0.000000230 0.003632586 0.011545448 -0.000000083 0.006316371 -0.005001007 -0.000000047 0.096037600 0.021091851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -889.590324640258 -889.590324923210 -0.000000282952 -889.590436297481 -0.000111374271 -889.590432331247 0.000003966234 -889.590436692301 -0.000004361053 -889.590436761630 -0.000000069330 -889.590436890524 -0.000000128894 -889.590436894769 -0.000000004245 -889.590436895292 -0.000000000524 -889.590436895397 -0.000000000105 -889.590436895359 0.000000000038 -889.590436895 11 8.855050590868e+02 -4.718166017579e+03 1.621877908484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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 V V V V V V V V V V -18.795869 -18.793641 -18.753408 -14.207650 -14.068869 -14.039238 -10.024238 -10.002357 -9.994631 -9.978715 -9.949485 -9.948238 -9.942580 -9.938002 -9.937579 -9.929690 -9.927079 -9.924803 -9.924351 -1.100567 -0.970775 -0.944840 -0.898131 -0.880303 -0.812714 -0.799350 -0.750404 -0.733107 -0.709915 -0.682560 -0.656754 -0.618110 -0.603174 -0.586620 -0.552891 -0.535636 -0.526884 -0.519184 -0.489998 -0.486292 -0.464995 -0.456087 -0.451583 -0.436969 -0.425051 -0.418990 -0.416810 -0.406640 -0.402899 -0.396704 -0.373980 -0.369408 -0.362019 -0.348934 -0.330098 -0.329472 -0.320637 -0.294075 -0.265547 -0.257364 -0.256362 -0.246832 -0.237565 -0.227500 -0.226572 -0.205621 -0.133981 -0.090278 -0.081042 -0.052313 -0.021550 0.007109 0.036785 0.046304 0.056861 0.067716 0.083785 0.087492 0.112668 0.118671 0.126715 0.129854 0.133171 0.140788 0.148415 0.161999 0.168159 0.176674 0.188209 0.194553 0.196486 0.206072 0.227086 0.228622 0.232013 0.244840 0.249241 0.259745 0.262889 0.267575 0.269834 0.272875 0.293662 0.296068 0.304593 0.313320 0.314074 0.325116 0.328559 0.346733 0.350483 0.353023 0.354205 0.357436 0.372181 0.373302 0.377270 0.386233 0.389278 0.394091 0.406011 0.411971 0.420207 0.424869 0.436046 0.447165 0.459111 0.480594 0.483241 0.487699 0.510539 0.513361 0.523132 0.531161 0.535960 0.556076 0.570712 0.575805 0.583703 0.590741 0.604512 0.628454 0.642291 0.643439 0.652691 0.670219 0.681730 0.695767 0.698444 0.728150 0.732224 0.755994 0.785890 0.793319 0.810276 0.827521 0.841561 0.851210 0.874310 0.883677 0.901037 0.926265 0.942272 0.951724 0.967880 0.995003 1.006391 1.021612 1.030562 1.061953 1.070323 1.085961 1.112269 1.129902 1.155130 1.159909 1.206746 1.231024 1.251012 1.266360 1.314569 1.352488 1.418793 1.431561 1.468759 1.495610 1.577042 1.704722 1.750619 22.216470 22.431045 22.488148 22.549195 22.559177 22.579118 22.606946 22.651988 22.674727 22.700333 22.724443 22.752493 22.787495 31.351949 31.466036 31.489800 41.458452 41.555389 41.562291 29.117116 29.116903 29.117386 22.047164 22.043573 22.045506 15.955763 15.956420 15.954460 15.953398 15.953584 15.952187 15.952420 15.952264 15.953296 15.955355 15.954031 15.954912 15.954535 2.468691 2.382320 2.777008 2.070288 1.940755 1.629780 1.641379 1.915033 1.611583 1.643229 1.736772 2.011422 1.474260 1.647335 1.754359 1.651186 1.540903 1.629589 1.432725 1.393218 2.095217 1.646826 1.952138 1.685814 1.836581 1.297892 1.165035 1.542427 1.674434 1.664672 1.429941 1.244542 2.164883 1.481674 1.091933 1.361939 1.540701 1.524436 1.385934 2.144798 2.391498 1.613091 1.283437 2.584133 1.746169 2.395606 1.564663 2.420358 1.763022 1.486566 1.739222 1.711898 1.951867 1.489126 1.277874 2.608357 1.874747 1.564142 2.016568 1.609134 1.252316 1.746660 2.074675 1.442386 2.056952 1.930893 1.952622 1.531517 1.447823 1.626652 1.484057 1.728813 1.587680 1.797214 1.229490 1.609297 1.999427 1.721211 1.309049 1.642969 1.731836 1.906744 1.310963 2.311597 1.374583 1.499438 1.438020 1.813591 1.998003 1.969943 2.247522 1.473227 2.020856 1.489754 1.869394 1.481669 1.961791 2.031963 2.141435 2.389469 2.121372 2.359692 1.515998 2.116402 1.684103 2.265226 1.576698 2.397907 2.675599 1.801050 2.492614 1.611509 2.119423 2.656269 2.371154 1.740536 2.617199 1.980447 2.777608 2.177671 2.213234 2.619622 3.452634 2.680680 2.081994 2.668146 2.333205 2.591878 2.597174 2.642569 2.374469 2.311042 2.466737 2.574395 2.655765 2.689615 2.364306 2.422208 2.650054 2.493293 2.556671 2.776964 2.838186 2.898139 2.817701 2.892561 2.774286 2.850814 2.884720 2.860097 2.886642 2.950913 2.884242 2.939170 2.777160 2.805637 2.763436 2.878378 2.935363 2.991798 2.783245 2.911094 3.789382 2.964451 3.522344 3.596804 3.312662 4.836926 5.205051 5.350877 57.413725 57.407989 57.411370 57.406035 57.403597 57.409605 57.403662 57.401577 57.398086 57.401807 57.397018 57.387746 57.381255 80.066225 80.071316 80.072047 105.851335 105.841943 105.839295 8.855050590868D+02 PT1967.800S 2018-03-19T11:02:01.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N N C C C C C C C C C C C C C H H H H H H H H H -0.209907 -0.194974 -0.246278 -0.482025 0.044032 -0.675684 0.342039 0.320211 0.383523 0.103162 -0.605663 -0.658999 0.012137 0.147127 0.422945 -0.364269 -0.351853 -0.242492 -0.241751 0.269007 0.329321 0.235492 0.233601 0.273379 0.236782 0.241624 0.309542 0.369972 0.00000 -14.03924 -10.02424 -10.00236 -9.99463 -9.97872 -9.94949 -9.94824 -9.94258 -9.93800 -9.93758 -9.92969 -9.92708 -9.92480 -9.92435 -1.10057 -0.97078 -0.94484 -0.89813 -0.88030 -0.81271 -0.79935 -0.75040 -0.73311 -0.70992 -0.68256 -0.65675 -0.61811 -0.60317 -0.58662 -0.55289 -0.53564 -0.52688 -0.51918 -0.49000 -0.48629 -0.46500 -0.45609 -0.45158 -0.43697 -0.42505 -0.41899 -0.41681 -0.40664 -0.40290 -0.39670 -0.37398 -0.36941 -0.36202 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5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85917 0.97308 0.86499 1.15830 1.18767 1.02738 0.32628 0.33914 0.37935 1.13275 0.85884 0.98961 0.92989 1.34826 0.87938 1.06274 0.44088 0.19595 0.38035 1.13272 0.85891 0.98192 0.93966 0.93388 1.28279 1.08227 0.23535 0.41249 0.41084 1.15916 0.83105 0.82549 0.76695 0.97797 0.99467 1.14852 0.07797 0.20238 0.46330 1.15964 0.83050 0.88948 0.65448 0.97072 0.96485 0.97609 0.13290 0.08166 0.31688 1.15907 0.83130 0.81932 0.76672 0.98391 0.99521 1.16835 0.20469 0.21647 0.51805 1.17423 0.81380 0.74255 0.47343 0.92070 0.89227 0.82894 -0.14394 -0.26907 0.23369 1.17435 0.81375 0.75216 0.45904 0.90621 0.92953 0.76736 -0.17755 -0.14956 0.21168 1.17438 0.81382 0.76522 0.34252 0.88067 0.91284 0.77974 -0.07734 -0.14476 0.18074 1.17429 0.81382 0.74786 0.49318 0.93257 0.88897 0.80411 -0.16418 -0.04210 0.24173 1.17432 0.81389 0.74777 0.62831 0.91081 0.97607 0.74167 0.21206 0.17575 0.21443 1.17419 0.81414 0.73254 0.57414 0.89192 0.91740 0.86251 0.21598 0.15923 0.28684 1.17451 0.81388 0.78880 0.23521 0.82709 0.92423 0.74570 0.14568 0.18576 0.17294 1.17424 0.81393 0.74965 0.38712 0.84724 0.85800 0.90489 -0.04303 -0.14566 0.23943 1.17442 0.81394 0.76778 0.34171 0.88045 0.91310 0.76753 -0.05710 -0.16071 0.16907 1.17435 0.81401 0.75016 0.55426 0.93924 0.91864 0.76474 0.11393 0.09614 0.23935 1.17439 0.81398 0.75522 0.57621 0.93640 0.94355 0.72942 0.13133 0.06881 0.21503 1.17443 0.81408 0.75730 0.53818 0.91695 0.94649 0.73496 -0.02518 0.13928 0.23626 1.17440 0.81414 0.75458 0.54150 0.93889 0.91880 0.75154 0.12099 -0.01495 0.24156 0.50768 0.21210 0.48779 0.17726 0.51259 0.25647 0.51766 0.24759 0.50915 0.21315 0.51511 0.25012 0.51490 0.24605 0.49386 0.19224 0.46531 0.16707 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 O O N N N C C C C C C C C C C C C C H H H H H H H H H -0.247874 -0.218645 -0.270842 -0.447443 0.022804 -0.663098 0.333396 0.313013 0.372162 0.109757 -0.595085 -0.628886 -0.013803 0.214187 0.389830 -0.364830 -0.344347 -0.232747 -0.241451 0.280226 0.334949 0.230942 0.234749 0.277701 0.234772 0.239049 0.313895 0.367618 0.00000 1.22875799e-01 1.02185635e+00 1.77002876e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3123 2.5973 0.0045 2.6160 -121.9002 -100.1720 -112.5419 -34.9191 -0.0182 -0.0076 -10.3621 11.3660 -1.0039 -34.9191 -0.0182 -0.0076 68.4789 25.4670 0.0409 -17.3776 24.4756 0.1075 -6.1371 0.1179 0.0322 0.0311 -5315.7034 -1658.9453 -115.1563 -594.1705 -0.4928 -285.7389 -0.0547 -0.0937 -0.0059 -1224.1567 -921.1849 -342.8160 -0.0984 -0.0646 40.5895 0 -889.5904369 8.244E-9 3.16E-4 -7.7039958,8.4503485,-0.7463527,-25.9615126,-0.0135254,-0.0056498 C01 [X(C13H9N3O3)] 0.1228758 1.0218564 0.00177 @ -0.000241765 -0.000054113 -0.000002000 -0.000444336 0.000614528 0.000146417 -0.000136462 0.000209712 0.000149138 -0.000426112 0.000118163 -0.000000412 0.000673167 -0.000886617 -0.000410411 -0.000226920 -0.000587174 0.000012885 -0.000130845 -0.000272314 -0.000006492 -0.000050494 -0.000070572 -0.000003506 0.000154650 0.000017504 0.000001505 -0.000593990 0.000177533 -0.000001768 0.000739028 0.000351258 0.000029622 -0.000082231 0.000031709 -0.000008762 0.001014567 0.000703652 0.000004821 -0.001044413 -0.000470439 0.000084365 0.000564363 -0.000118685 0.000024250 -0.000372861 -0.000072764 0.000000296 0.000334769 0.000453568 0.000000167 -0.000021066 -0.000344165 0.000000736 0.000347410 -0.000200070 0.000000000 0.000028293 0.000065636 -0.000002170 0.000099984 -0.000134847 -0.000000114 -0.000082619 0.000153584 -0.000000502 -0.000170363 -0.000135700 -0.000000672 -0.000089304 -0.000072496 0.000000237 0.000000705 -0.000096687 -0.000000175 0.000154194 -0.000064899 -0.000000168 -0.000257210 0.000423869 -0.000000438 0.000259858 0.000260824 -0.000016848 246.15739999999988 AuxInfo=1/0/N:18,19,16,17,11,12,8,10,7,15,9,14,13,6,4,5,1,2,3/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:28O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;;;s7;s4s7;s8;s7;s9;s1s4s10;s5s11;s6s12s14;s8;s10;s16;s17s18;s11;s4;s12;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000276233 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H9N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15739999999988 0 1 AuxInfo=1/0/N:18,19,16,17,11,12,8,10,7,15,9,14,13,6,4,5,1,2,3/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:28O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;;;s7;s4s7;s8;s7;s9;s1s4s10;s5s11;s6s12s14;s8;s10;s16;s17s18;s11;s4;s12;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25327.inp" -scrdir="/scratch/" chk=000276233-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 000276233 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.001050 0.000317 0.005770 0.001791 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.633717e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1321.1925493282 208 492 208 66 66 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 0 246.15739999999988 AuxInfo=1/0/N:18,19,16,17,11,12,8,10,7,15,9,14,13,6,4,5,1,2,3/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:28O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;;;s7;s4s7;s8;s7;s9;s1s4s10;s5s11;s6s12s14;s8;s10;s16;s17s18;s11;s4;s12;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.314564 0.000000 8.695359 2.278500 0.000000 2.315177 6.346293 6.449908 0.000000 7.803624 1.294567 1.313678 5.661595 0.000000 7.164539 4.253704 2.631757 4.855691 2.961827 0.000000 4.188823 4.130182 4.848421 2.442474 3.758448 4.281065 0.000000 3.719962 5.069959 6.168985 2.830609 4.980711 5.751771 1.472128 0.000000 3.626310 4.985805 5.075412 1.396329 4.265542 3.721543 1.443154 2.513833 0.000000 2.442165 6.452650 7.355704 2.445713 6.243468 6.532070 2.507283 1.431774 2.877889 0.000000 5.588119 2.727049 3.642004 3.700160 2.443463 3.755553 1.404117 2.539035 2.426687 3.817611 0.000000 4.736771 4.813128 4.279049 2.425709 3.799443 2.430085 2.485729 3.814816 1.406356 4.283640 2.813172 0.000000 1.268215 7.051417 7.515276 1.410122 6.575214 6.175944 2.922871 2.539275 2.502055 1.482414 4.324382 3.759955 0.000000 6.376538 2.372301 2.388262 4.208401 1.455224 2.474822 2.465956 3.835644 2.812074 4.971809 1.412212 2.441509 5.165573 0.000000 6.047828 3.702084 2.864035 3.739488 2.539898 1.372449 2.908660 4.379668 2.471387 5.199749 2.490235 1.422294 4.970770 1.448007 0.000000 4.885882 5.004085 6.563537 4.253885 5.275511 6.671629 2.543454 1.424154 3.837104 2.444962 3.028467 5.026222 3.819746 4.440499 5.320160 0.000000 2.880120 7.510810 8.630247 3.734648 7.458664 7.939696 3.815286 2.479434 4.295041 1.417628 5.015520 5.700265 2.483758 6.268785 6.597797 2.824661 0.000000 5.108364 6.301676 7.954978 5.091477 6.658985 8.041547 3.825806 2.461948 4.974837 2.814576 4.432640 6.263389 4.296277 5.844266 6.679737 1.405070 2.437014 0.000000 4.283190 7.453869 8.898294 4.892244 7.642867 8.608977 4.333581 2.861972 5.168895 2.446759 5.268965 6.555868 3.781989 6.640414 7.238041 2.454561 1.403547 1.419612 0.000000 6.286653 2.299918 3.884636 4.615077 2.574115 4.606483 2.183044 2.811067 3.438853 4.227070 1.092292 3.904012 5.022095 2.134172 3.451669 2.747351 5.218918 4.103546 5.177061 0.000000 2.466527 7.059622 6.874183 1.025088 6.242460 4.941706 3.373182 3.855276 2.098548 3.357163 4.520818 2.619791 2.058800 4.796085 4.038225 5.278028 4.533395 6.080625 5.780193 5.502714 0.000000 4.810440 5.801686 4.968135 2.654643 4.701232 2.660266 3.473198 4.681157 2.167820 4.897170 3.909450 1.096368 4.064695 3.439963 2.173113 5.977547 6.282650 7.142583 7.281871 5.000379 2.403986 0.000000 5.859925 4.165147 5.959146 4.919846 4.646292 6.481030 2.788341 2.189321 4.217891 3.445624 2.725478 5.200750 4.720539 4.081359 5.196295 1.093907 3.918277 2.157021 3.436220 2.078036 5.936370 6.238641 0.000000 2.516669 8.521338 9.513105 4.039415 8.387675 8.599896 4.664892 3.453388 4.884475 2.158071 5.950423 6.257323 2.642841 7.129865 7.299152 3.918994 1.094932 3.444930 2.189231 6.244914 4.650208 6.686094 5.012788 0.000000 6.182326 6.572244 8.430643 6.160887 7.117649 8.801215 4.706250 3.448865 5.951475 3.909889 5.086754 7.183964 5.391555 6.486169 7.463507 2.165394 3.429373 1.095318 2.182272 4.548594 7.158917 8.111179 2.471525 4.355840 0.000000 4.946016 8.440848 9.959719 5.864775 8.692220 9.702660 5.428006 3.956376 6.234630 3.441392 6.342217 7.629177 4.656331 7.722911 8.332012 3.444097 2.173365 2.185597 1.094429 6.190517 6.700164 8.324354 4.333803 2.536325 2.515354 0.000000 7.205138 5.269921 3.575634 4.959095 3.978511 1.016741 4.870656 6.312261 4.038911 6.915549 4.569507 2.638514 6.347203 3.393377 2.081242 7.358950 8.333128 8.690781 9.130237 5.496805 4.832328 2.429818 7.276805 8.890071 9.515560 10.215410 0.000000 8.067366 3.841306 1.844618 5.752211 2.577965 1.027740 4.845151 6.306546 4.526700 7.231866 4.046087 3.342915 7.021207 2.643390 2.057966 7.063476 8.615268 8.461720 9.163253 4.712317 5.917188 3.680520 6.718776 9.348067 9.128991 10.256023 1.790051 0.000000 C13H9N3O3 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 0 246.15739999999988 AuxInfo=1/0/N:18,19,16,17,11,12,8,10,7,15,9,14,13,6,4,5,1,2,3/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:28O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;;;s7;s4s7;s8;s7;s9;s1s4s10;s5s11;s6s12s14;s8;s10;s16;s17s18;s11;s4;s12;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7328904 0.2427459 0.1823488 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= 8778 NPrTT= 46179 LenC2= 7780 LenP2D= 26028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.75D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -889.155513723410 -889.167315208872 -0.011801485463 -886.851346196789 2.315969012084 -889.265479704089 -2.414133507300 -889.416072936608 -0.150593232519 -889.401805627974 0.014267308634 -889.457621786280 -0.055816158305 -889.581904820954 -0.124283034674 -889.585800886479 -0.003896065525 -889.589798978814 -0.003998092335 -889.590188141893 -0.000389163079 -889.590235664582 -0.000047522689 -889.590243103274 -0.000007438693 -889.590253747795 -0.000010644520 -889.590280030737 -0.000026282943 -889.590289045523 -0.000009014786 -889.590430357486 -0.000141311963 -889.590430218578 0.000000138908 -889.590430576990 -0.000000358411 -889.590430561728 0.000000015262 -889.590430763939 -0.000000202211 -889.590430774937 -0.000000010998 -889.590430775799 -0.000000000862 -889.590430775815 -0.000000000016 -889.590430775871 -0.000000000055 -889.590430775841 0.000000000030 -889.590430776 26 8.855050972019e+02 -4.718166000271e+03 1.621877922965e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810765. 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= 21736 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= 1.08D-14 1.15D-09 XBig12= 1.54D+03 2.10D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.08D-14 1.15D-09 XBig12= 4.83D+02 6.05D+00. 84 vectors produced by pass 2 Test12= 1.08D-14 1.15D-09 XBig12= 2.11D+00 1.44D-01. 84 vectors produced by pass 3 Test12= 1.08D-14 1.15D-09 XBig12= 2.14D-03 6.67D-03. 77 vectors produced by pass 4 Test12= 1.08D-14 1.15D-09 XBig12= 7.47D-07 7.49D-05. 22 vectors produced by pass 5 Test12= 1.08D-14 1.15D-09 XBig12= 1.25D-10 1.51D-06. 2 vectors produced by pass 6 Test12= 1.08D-14 1.15D-09 XBig12= 1.92D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 437 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.301 -1.859 214.092 -0.014 -0.004 65.000 782.943 57.424 555.584 -0.041 -0.022 97.732 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1931.400S 2018-03-19T11:10:11.000+01:00 -18.79587 -18.79364 -18.75341 -14.20765 -14.06887 -14.03924 -10.02424 -10.00236 -9.99463 -9.97871 -9.94948 -9.94824 -9.94258 -9.93800 -9.93758 -9.92969 -9.92708 -9.92480 -9.92435 -1.10057 -0.97077 -0.94484 -0.89813 -0.88030 -0.81271 -0.79935 -0.75040 -0.73311 -0.70991 -0.68256 -0.65675 -0.61811 -0.60317 -0.58662 -0.55289 -0.53564 -0.52688 -0.51918 -0.49000 -0.48629 -0.46499 -0.45609 -0.45158 -0.43697 -0.42505 -0.41899 -0.41681 -0.40664 -0.40290 -0.39670 -0.37398 -0.36941 -0.36202 -0.34893 -0.33010 -0.32947 -0.32064 -0.29407 -0.26555 -0.25736 -0.25636 -0.24683 -0.23756 -0.22750 -0.22657 -0.20562 -0.13398 -0.09028 -0.08104 -0.05231 -0.02155 0.00711 0.03679 0.04630 0.05686 0.06772 0.08379 0.08749 0.11267 0.11867 0.12672 0.12985 0.13317 0.14079 0.14842 0.16200 0.16816 0.17668 0.18821 0.19456 0.19649 0.20607 0.22709 0.22864 0.23202 0.24484 0.24924 0.25976 0.26289 0.26758 0.26984 0.27289 0.29367 0.29607 0.30460 0.31333 0.31408 0.32511 0.32856 0.34673 0.35049 0.35302 0.35421 0.35744 0.37218 0.37331 0.37727 0.38623 0.38928 0.39410 0.40601 0.41197 0.42021 0.42487 0.43604 0.44716 0.45911 0.48059 0.48324 0.48770 0.51054 0.51336 0.52313 0.53116 0.53596 0.55607 0.57071 0.57580 0.58370 0.59074 0.60451 0.62845 0.64229 0.64344 0.65269 0.67022 0.68173 0.69576 0.69844 0.72815 0.73222 0.75599 0.78589 0.79332 0.81027 0.82752 0.84156 0.85121 0.87431 0.88368 0.90104 0.92627 0.94227 0.95173 0.96789 0.99500 1.00640 1.02161 1.03058 1.06196 1.07033 1.08597 1.11227 1.12991 1.15514 1.15992 1.20675 1.23104 1.25101 1.26637 1.31457 1.35249 1.41879 1.43156 1.46876 1.49561 1.57704 1.70472 1.75062 22.21647 22.43105 22.48815 22.54920 22.55918 22.57912 22.60695 22.65199 22.67473 22.70033 22.72444 22.75249 22.78750 31.35195 31.46604 31.48980 41.45845 41.55539 41.56229 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 O O N N N C C C C C C C C C C C C C H H H H H H H H H -0.247878 -0.218647 -0.270847 -0.447480 0.022798 -0.663104 0.333321 0.313028 0.372215 0.109793 -0.595089 -0.628879 -0.013784 0.214218 0.389843 -0.364844 -0.344358 -0.232755 -0.241451 0.280226 0.334954 0.230941 0.234748 0.277697 0.234773 0.239047 0.313897 0.367619 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 18 19 O O O N N N C C C C C C C C C C C C C -0.247878 -0.218647 -0.270847 -0.112527 0.022798 0.018412 0.333321 0.313028 0.372215 0.109793 -0.314863 -0.397939 -0.013784 0.214218 0.389843 -0.130095 -0.066661 0.002018 -0.002404 0.00000 -1.33392677e-01 -1.02056943e+00 1.77024393e-03 3.32300670e+02 -1.85885096e+00 2.14091559e+02 -1.39794364e-02 -4.48362907e-03 6.49996166e+01 -10.1131 -8.8511 -4.1381 -0.0002 0.0006 0.0008 46.7623 67.3210 94.7572 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 46.7132 67.3200 94.7558 133.2333 141.3090 148.1656 208.9797 268.0600 271.4988 293.0147 332.0509 348.1142 360.5919 414.2435 425.9031 441.1191 468.5048 490.6617 501.1822 529.0468 532.6594 595.7247 621.3011 624.8449 653.5192 694.3298 697.3165 707.0543 715.8583 740.3476 748.5970 749.6871 783.1644 785.6989 795.3791 837.6285 849.5973 893.7686 935.4908 981.4475 987.6814 1007.3506 1036.4172 1046.5344 1073.0895 1095.5958 1137.5060 1179.3505 1190.5058 1225.7572 1244.7959 1277.9851 1290.6094 1302.1963 1329.8013 1349.6568 1383.7963 1394.6611 1425.9860 1446.6998 1471.4661 1494.9448 1533.3442 1550.8463 1574.9617 1588.3361 1615.1045 1630.3379 1651.1100 3129.9865 3137.3890 3150.3964 3161.1784 3173.9398 3183.2760 3397.8536 3510.3388 3647.4325 7.9039 6.9839 6.9356 5.7791 7.4345 5.3902 5.6466 4.7422 7.4212 9.5275 7.3401 4.6316 4.6717 7.4936 3.4598 2.9974 7.2036 1.2378 8.6939 3.3107 5.5204 8.1364 5.8066 3.9638 2.7065 6.4136 4.8394 6.1271 2.8322 1.5249 1.2525 7.8337 1.8858 6.3186 2.5501 5.4391 1.8173 1.5387 1.4340 1.3781 3.7246 1.3426 2.2813 2.9368 2.4174 2.6953 2.0359 1.1200 5.5679 1.5375 2.1740 1.4528 3.7398 2.7002 4.0423 4.4137 2.3900 7.5967 3.6799 3.4917 2.6090 4.5873 3.0695 4.4559 3.2027 2.2045 5.9098 5.3995 7.3603 1.0913 1.0859 1.0892 1.0950 1.1006 1.0902 1.0553 1.0765 1.0947 0.0102 0.0186 0.0367 0.0604 0.0875 0.0697 0.1453 0.2008 0.3223 0.4820 0.4768 0.3307 0.3579 0.7576 0.3698 0.3436 0.9316 0.1756 1.2866 0.5460 0.9228 1.7013 1.3206 0.9118 0.6810 1.8217 1.3864 1.8047 0.8551 0.4925 0.4136 2.5940 0.6815 2.2982 0.9505 2.2484 0.7729 0.7242 0.7394 0.7821 2.1407 0.8027 1.4438 1.8951 1.6401 1.9061 1.5521 0.9178 4.6495 1.3611 1.9847 1.3980 3.6701 2.6978 4.2117 4.7370 2.6965 8.7059 4.4088 4.3057 3.3283 6.0403 4.2520 6.3143 4.6807 3.2768 9.0828 8.4558 11.8223 6.2991 6.2976 6.3695 6.4468 6.5323 6.5090 7.1788 7.8156 8.5805 7.0215 0.0855 1.6387 0.1834 3.2628 0.8655 0.0251 2.7829 3.9928 2.1570 8.3590 7.4176 1.0903 1.2213 6.5714 15.0326 3.0949 122.3205 7.4658 7.1725 6.0259 6.3124 9.9173 2.3932 0.8937 1.6386 1.1748 4.0841 35.9312 129.9595 89.0076 3.2036 55.1192 0.4020 2.2418 2.4177 70.4547 0.0871 19.6508 3.1643 1.0156 0.2626 49.0678 20.8274 11.7198 1.4445 11.7198 22.7984 591.5139 26.5751 75.2904 1.0690 117.4702 133.3290 134.0002 12.2956 21.3469 53.9010 7.5084 9.1387 60.9316 0.8286 10.2283 94.3304 38.6148 174.2597 142.3565 376.1747 469.7513 11.0625 2.5599 5.5005 10.1727 24.1898 2.6456 105.0473 38.0900 64.5042 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.31 0.00 0.00 0.40 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.14 0.00 0.00 -0.27 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.03 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