Gaussian 09 GINC-KIMIK2027 CBGUSER 000249592 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.09779999999995 0 1 AuxInfo=1/0/N:11,10,8,7,9,5,12,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:18OO1NN2C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s1s3;s3;s5;s6;s7;s8s10;s2s4s9;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26757.inp" -scrdir="/scratch/" chk=000249592.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 000249592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 6 18 12 5 6 7 5 12 8 9 10 13 11 14 12 15 11 16 17 1.3691 1.0002 1.206 1.4651 1.4182 1.4175 1.3024 1.4415 1.458 1.3528 1.3577 1.0977 1.3536 1.0959 1.476 1.086 1.4435 1.0896 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 6 5 3 3 4 1 1 3 3 3 10 5 5 11 6 6 12 7 7 11 8 8 10 2 2 4 1 3 3 3 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 18 6 7 7 12 4 8 8 3 9 9 10 13 13 11 14 14 12 15 15 11 16 16 10 17 17 4 9 9 111.5475 116.3766 121.7061 121.9173 123.8886 121.5239 114.9419 123.5342 111.4057 126.1519 122.4424 119.9328 116.2283 123.839 122.0429 115.0338 122.9233 120.9089 123.4759 115.6152 120.5974 120.8201 118.5825 120.779 121.3124 117.9087 120.2602 124.8802 114.8596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 6 6 7 7 5 5 7 7 5 5 6 6 12 12 5 5 3 3 4 4 1 1 3 3 3 3 13 13 5 5 14 14 6 6 15 15 7 7 16 16 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 5 5 5 5 6 6 6 6 7 7 7 7 5 5 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 3 9 4 8 4 8 1 9 1 9 10 13 10 13 3 8 2 9 11 14 11 14 12 15 12 15 11 16 11 16 10 17 10 17 2 4 2 4 8 17 8 17 179.9463 -0.0554 0.0149 -179.9906 -179.9958 -0.0013 179.9965 -0.0019 0.0072 -179.9912 0.0 179.999 179.9887 -0.0123 -0.0023 -179.9963 179.984 -0.0212 0.002 -179.9997 179.9964 -0.0054 179.9792 -0.0235 -0.0227 179.9747 0.0007 -179.999 -179.9982 0.0021 -0.0015 179.999 -179.9996 0.0009 -179.972 0.0334 0.0304 -179.9641 0.0001 179.9996 179.9997 -0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 108 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3386 LenP2D= 12344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.27D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01111 0.01180 0.01256 0.01472 0.01747 0.01803 0.01857 0.01867 0.02075 0.02095 0.02101 0.02159 0.02228 0.02259 0.02369 0.14313 0.15950 0.16000 0.16000 0.16003 0.16207 0.19208 0.22001 0.22563 0.24040 0.24562 0.24986 0.25087 0.26541 0.31486 0.33989 0.34130 0.34507 0.34806 0.35061 0.35292 0.36081 0.36383 0.38733 0.41604 0.43111 0.47757 0.50823 0.51341 0.51803 0.53775 0.61221 0.90922 RFO step: Lambda=-8.65099988D-06. 1 2 3 0.00191868 0.00000791 0.00000000 0.00000952 0.00000558 0.00000558 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.63206 1.86756 2.39249 2.74901 2.65944 2.64688 2.51087 2.69455 2.73487 2.59168 2.60650 2.05998 2.61682 2.06387 2.79650 2.06969 2.72127 2.06395 2.06842 1.93097 2.02948 2.13416 2.11954 2.11306 2.16361 2.00705 2.11252 1.96256 2.20651 2.11411 2.10645 2.01294 2.16380 2.13404 2.00847 2.14067 2.12424 2.10648 2.05247 2.08683 2.07894 2.11742 2.09783 2.09505 2.09030 2.12924 2.13208 2.02186 3.14136 -0.00017 -0.00030 3.14124 3.14150 -0.00014 -3.14136 0.00018 0.00002 3.14156 0.00008 -3.14149 -3.14129 0.00033 -0.00024 3.14140 3.13983 0.00084 0.00011 -3.14142 -3.14153 0.00013 -3.14119 0.00019 0.00046 -3.14134 0.00001 3.14156 3.14157 -0.00005 -0.00003 -3.14157 3.14149 -0.00005 -3.13995 -0.00096 0.00185 3.14084 -0.00003 3.14151 -3.14159 -0.00005 -0.00026 0.00026 -0.00030 -0.00061 0.00108 0.00035 0.00046 -0.00073 -0.00012 -0.00071 -0.00029 -0.00009 -0.00042 0.00002 0.00033 -0.00023 0.00004 -0.00001 -0.00003 0.00022 0.00020 -0.00026 0.00007 0.00003 -0.00026 0.00040 -0.00014 0.00000 0.00014 -0.00014 -0.00007 0.00018 -0.00010 -0.00015 0.00012 0.00003 -0.00020 0.00040 -0.00020 0.00012 0.00000 -0.00012 -0.00004 0.00006 -0.00002 -0.00012 -0.00025 0.00037 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00009 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00006 -0.00009 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 0.00039 0.00121 -0.00125 0.00023 -0.00019 0.00135 -0.00150 -0.00034 -0.00019 0.00004 0.00034 0.00008 0.00001 -0.00050 -0.00035 -0.00054 -0.00007 -0.00008 -0.00033 0.00029 -0.00027 -0.00002 -0.00044 -0.00032 0.00050 -0.00018 -0.00108 0.00092 0.00016 0.00011 0.00043 -0.00054 -0.00015 0.00054 -0.00039 -0.00080 0.00046 0.00035 0.00002 -0.00067 0.00065 -0.00021 -0.00047 0.00068 -0.00004 -0.00107 0.00111 0.00001 0.00004 -0.00009 -0.00008 -0.00001 0.00000 0.00010 0.00007 0.00002 -0.00001 -0.00001 -0.00002 0.00008 0.00007 -0.00008 -0.00009 -0.00037 0.00025 0.00001 0.00000 0.00002 0.00000 0.00007 0.00003 0.00011 0.00006 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00035 -0.00026 0.00039 -0.00022 -0.00001 -0.00001 0.00001 0.00001 -0.00036 0.00035 -0.00022 -0.00146 0.00277 0.00088 0.00055 -0.00179 -0.00038 -0.00125 -0.00040 -0.00053 -0.00062 0.00001 0.00126 -0.00051 0.00027 0.00003 -0.00004 0.00160 0.00094 -0.00102 0.00008 -0.00001 -0.00064 0.00164 -0.00100 0.00051 0.00024 -0.00075 -0.00020 0.00085 -0.00065 -0.00071 0.00050 0.00021 -0.00075 0.00224 -0.00149 0.00054 0.00015 -0.00068 -0.00024 0.00044 -0.00020 -0.00026 -0.00092 0.00122 0.00045 -0.00005 0.00171 0.00152 0.00013 -0.00006 -0.00189 -0.00142 -0.00032 0.00015 0.00022 0.00039 -0.00144 -0.00127 0.00167 0.00187 0.00918 -0.00495 -0.00011 -0.00001 -0.00029 -0.00019 -0.00153 -0.00079 -0.00207 -0.00133 -0.00022 0.00005 -0.00040 -0.00013 0.00011 -0.00001 0.00000 -0.00011 -0.00893 0.00522 -0.00965 0.00450 0.00006 0.00017 -0.00022 -0.00011 -0.00032 0.00074 0.00100 -0.00271 0.00299 0.00069 0.00190 -0.00329 -0.00072 -0.00144 -0.00036 -0.00019 -0.00054 0.00002 0.00076 -0.00086 -0.00027 -0.00004 -0.00012 0.00127 0.00123 -0.00129 0.00006 -0.00044 -0.00096 0.00214 -0.00117 -0.00057 0.00117 -0.00059 -0.00008 0.00128 -0.00119 -0.00086 0.00104 -0.00018 -0.00155 0.00270 -0.00115 0.00056 -0.00052 -0.00004 -0.00046 -0.00003 0.00048 -0.00034 -0.00202 0.00231 0.00046 -0.00001 0.00162 0.00144 0.00012 -0.00006 -0.00178 -0.00135 -0.00030 0.00014 0.00021 0.00037 -0.00136 -0.00120 0.00159 0.00178 0.00882 -0.00470 -0.00010 -0.00001 -0.00027 -0.00019 -0.00146 -0.00076 -0.00196 -0.00127 -0.00021 0.00005 -0.00038 -0.00012 0.00011 -0.00001 0.00001 -0.00010 -0.00858 0.00496 -0.00925 0.00428 0.00005 0.00017 -0.00021 -0.00010 2.63174 1.86829 2.39349 2.74629 2.66243 2.64757 2.51277 2.69126 2.73415 2.59025 2.60615 2.05979 2.61627 2.06390 2.79726 2.06883 2.72100 2.06392 2.06830 1.93224 2.03071 2.13287 2.11960 2.11262 2.16265 2.00919 2.11135 1.96199 2.20768 2.11352 2.10637 2.01422 2.16260 2.13318 2.00951 2.14049 2.12269 2.10918 2.05132 2.08738 2.07842 2.11738 2.09738 2.09502 2.09078 2.12890 2.13005 2.02418 -3.14136 -0.00018 0.00132 -3.14050 -3.14157 -0.00020 3.14004 -0.00117 -0.00028 -3.14148 0.00030 -3.14112 3.14054 -0.00088 0.00136 -3.14000 -3.13453 -0.00387 0.00001 -3.14143 3.14139 -0.00005 3.14053 -0.00057 -0.00150 3.14058 -0.00020 -3.14157 3.14120 -0.00017 0.00008 -3.14158 3.14151 -0.00015 3.13466 0.00400 -0.00741 -3.13806 0.00002 -3.14151 3.14138 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001079 0.000227 0.008739 0.001919 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.905135e-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 1 1 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 6 18 12 5 6 7 5 12 8 9 10 13 11 14 12 15 11 16 17 1.3928 0.9883 1.2661 1.4547 1.4073 1.4007 1.3287 1.4259 1.4472 1.3715 1.3793 1.0901 1.3848 1.0922 1.4798 1.0952 1.44 1.0922 1.0946 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.0011|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 6 5 5 6 5 3 3 4 1 1 3 3 3 10 5 5 11 6 6 12 7 7 11 8 8 10 2 2 4 1 3 3 3 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 18 6 7 7 12 4 8 8 3 9 9 10 13 13 11 14 14 12 15 15 11 16 16 10 17 17 4 9 9 110.6365 116.2807 122.2784 121.4409 121.0695 123.966 114.9956 121.0384 112.4465 126.4239 121.1296 120.6907 115.333 123.9763 122.2718 115.0769 122.6513 121.7099 120.6924 117.5977 119.5664 119.1143 121.3192 120.1971 120.0374 119.7655 121.9965 122.1591 115.8443 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004 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 18 18 6 6 7 7 5 5 7 7 5 5 6 6 12 12 5 5 3 3 4 4 1 1 3 3 3 3 13 13 5 5 14 14 6 6 15 15 7 7 16 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 5 5 5 5 6 6 6 6 7 7 7 7 5 5 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 3 9 4 8 4 8 1 9 1 9 10 13 10 13 3 8 2 9 11 14 11 14 12 15 12 15 11 16 11 16 10 17 10 17 2 4 2 4 8 17 8 -180.0132 -0.0099 -0.0174 -180.02 -180.0053 -0.0079 180.0132 0.0101 0.0012 -180.0019 0.0048 -179.9938 180.0175 0.0188 -0.0136 -180.0109 -180.1009 0.0479 0.0063 -179.99 180.0038 0.0075 180.0228 0.0107 0.0264 180.0143 0.0004 -180.0017 179.9989 -0.0031 -0.0017 -179.9987 179.9944 -0.0027 180.0941 -0.055 0.1058 -180.0432 -0.0019 -180.0049 180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 0 156.09779999999995 AuxInfo=1/0/N:11,10,8,7,9,5,12,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:18OO1NN2C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s1s3;s3;s5;s6;s7;s8s10;s2s4s9;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.797673 0.000000 2.302839 4.077765 0.000000 4.140305 2.298773 2.416225 0.000000 3.645908 3.494149 1.465129 1.302374 0.000000 1.369088 3.578460 1.418225 2.780785 2.450356 0.000000 2.668273 5.494825 1.417483 3.704395 2.517703 2.479173 0.000000 4.766296 4.731723 2.464523 2.433066 1.457971 3.750424 2.827311 0.000000 2.426883 2.380921 2.428981 2.458715 2.800080 1.352818 3.724234 4.254496 0.000000 4.025981 6.261635 2.402782 4.167872 2.865838 3.709345 1.357736 2.432253 4.831666 0.000000 4.914927 5.932420 2.799837 3.656606 2.460089 4.217320 2.433615 1.353604 5.047903 1.443538 0.000000 3.760881 1.205988 2.872641 1.441485 2.422314 2.461704 4.290018 3.780799 1.475983 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3.978057 2.184334 3.454766 4.859537 0.000000 5.735989 4.848437 3.420531 2.599504 2.151072 4.575027 3.908527 1.092155 4.814161 3.458981 2.177679 4.023908 4.995305 0.000000 2.763295 2.663028 3.416514 3.447598 3.858126 2.147984 4.594898 5.303564 1.095233 5.814136 6.111761 2.211595 4.679448 5.888260 0.000000 4.668399 7.416396 3.399087 5.302639 3.974004 4.582948 2.135726 3.442311 5.799153 1.092197 2.213976 6.169324 2.520414 4.375278 6.724788 0.000000 6.000690 6.921575 3.899666 4.567516 3.468914 5.306623 3.423280 2.152450 6.109261 2.199267 1.094561 5.848713 4.365594 2.522060 7.188823 2.551217 0.000000 0.988268 4.907993 3.185044 4.719224 4.394075 1.971521 3.658026 5.618692 2.561681 5.037322 5.885568 4.030683 3.176277 6.525113 2.438370 5.647667 6.959188 0.000000 1.6145305 0.8560826 0.5594448 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3383 LenP2D= 12324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.29D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -567.372892780088 -567.314057910745 0.058834869343 -567.266758660311 0.047299250434 -565.287217022435 1.979541637877 -565.287306823645 -0.000089801210 -563.382943814432 1.904363009213 -565.949339621791 -2.566395807359 -564.942017575449 1.007322046342 -567.608547130543 -2.666529555094 -567.582207942189 0.026339188354 -567.637513135492 -0.055305193303 -567.660667823827 -0.023154688335 -567.661432436615 -0.000764612788 -567.662202550051 -0.000770113436 -567.662231260011 -0.000028709961 -567.662243765057 -0.000012505046 -567.662246455193 -0.000002690136 -567.662247670968 -0.000001215775 -567.662247748731 -0.000000077763 -567.662247761554 -0.000000012823 -567.662247762545 -0.000000000991 -567.662247762873 -0.000000000328 -567.662247762888 -0.000000000015 -567.662247762894 -0.000000000005 -567.662247763 24 5.654638045582e+02 -2.632865897035e+03 8.459533509410e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.89036721e+00 2.29264893e+00 3.67911243e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.006155063 0.024162780 0.000253900 0.075706461 -0.036678252 -0.000811807 -0.003963727 0.002694273 0.000055784 0.012412700 -0.015657591 -0.000250614 -0.010991067 0.017500049 0.000261627 -0.021470074 -0.004587134 0.000072292 0.022073672 0.011113677 0.000012850 0.027770277 -0.014655496 -0.000329645 0.011229019 -0.014935892 -0.000230210 -0.016878243 -0.010791826 -0.000027303 -0.022693665 0.013048214 0.000269814 -0.075466246 0.028971067 0.000705418 0.001841698 -0.005292679 -0.000072961 0.000543821 0.002282963 0.000026308 0.002899373 0.006833361 0.000071039 -0.000221798 0.004094943 0.000051226 -0.000239020 -0.002494861 -0.000027391 -0.008708244 -0.005607598 -0.000030328 0.075706461 0.018669015 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -567.670862828767 -567.670899467030 -0.000036638263 -567.670878219621 0.000021247409 -567.670922389503 -0.000044169882 -567.670924629868 -0.000002240365 -567.670924762000 -0.000000132132 -567.670924812387 -0.000000050387 -567.670924820217 -0.000000007830 -567.670924820366 -0.000000000149 -567.670924820393 -0.000000000028 -567.670924820389 0.000000000005 -567.670924820 11 5.651125154221e+02 -2.625650181781e+03 8.424879189584e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -18.845421 -18.720103 -14.108930 -13.995101 -10.044384 -10.008392 -9.993421 -9.979880 -9.946212 -9.941546 -9.936566 -9.930890 -1.035175 -0.952732 -0.924099 -0.842427 -0.789613 -0.727902 -0.712647 -0.643707 -0.615619 -0.600628 -0.535639 -0.519387 -0.503595 -0.472611 -0.451365 -0.447697 -0.430501 -0.413943 -0.376670 -0.373109 -0.371936 -0.353618 -0.350617 -0.333358 -0.303471 -0.292395 -0.238872 -0.222487 -0.201833 -0.187724 -0.105556 -0.070792 -0.044022 -0.005158 0.028733 0.067839 0.080535 0.082612 0.084554 0.121380 0.125138 0.133846 0.151387 0.162476 0.179629 0.186421 0.203138 0.213272 0.228943 0.239794 0.249516 0.268706 0.291131 0.292768 0.304023 0.313880 0.322251 0.330349 0.336217 0.337710 0.346199 0.361512 0.365334 0.380777 0.383295 0.397404 0.401015 0.425708 0.439556 0.446708 0.467957 0.504685 0.526897 0.536582 0.555787 0.578127 0.584569 0.598637 0.606249 0.643981 0.651537 0.656635 0.700150 0.718686 0.772263 0.776482 0.786445 0.831870 0.851740 0.863039 0.870220 0.890285 0.936937 0.941993 0.959410 0.997464 1.011587 1.032720 1.078121 1.136924 1.191596 1.248319 1.289779 1.346434 1.422927 1.476178 1.672698 1.746512 22.253783 22.372383 22.450995 22.494698 22.524548 22.618224 22.664910 22.700497 31.439623 31.554320 41.466419 41.586121 29.116502 29.117464 22.044634 22.044489 15.957327 15.956717 15.957563 15.955530 15.955863 15.955091 15.954323 15.953113 2.486971 2.022863 2.506318 2.095250 1.627634 1.788842 1.787117 1.692758 1.610725 1.858392 1.706875 1.744387 1.568198 1.496350 1.319876 1.260664 1.363395 1.321493 2.123610 1.620721 1.604488 1.345922 1.505970 2.348361 1.524021 1.403957 1.602611 2.029826 1.852148 2.367900 1.541431 1.919130 1.833902 1.576190 1.847624 2.003935 1.555665 2.135974 1.969672 1.344977 1.630239 1.691571 2.148556 1.786937 1.373983 1.275236 1.765207 1.226536 1.404351 1.919670 1.581873 1.286116 1.248813 1.321637 2.184152 1.670299 1.551346 1.399848 1.360630 2.076750 2.013617 2.004340 2.200608 2.593800 1.488738 2.158930 1.446937 1.801851 2.029429 1.523470 2.471445 3.124325 2.977530 3.057821 2.172819 1.684571 2.157345 3.172588 2.426927 1.940026 2.474999 2.483548 2.011807 2.314976 2.308460 2.660985 2.654336 2.879802 2.856634 2.827128 2.620540 2.928573 2.793089 2.782402 2.843920 2.898824 2.782475 2.909769 2.893604 2.637242 2.678911 2.895747 2.761793 3.405731 3.355597 4.130237 5.046298 5.208399 57.403280 57.404955 57.404641 57.398354 57.398445 57.398545 57.395432 57.386782 80.074384 80.068928 105.846318 105.842934 5.651125154221D+02 PT407.600S Sat Feb 3 08:03:37 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C H H H H H H -0.451721 -0.181148 -0.274543 -0.011005 0.108641 0.440687 -0.120288 -0.267831 -0.518908 -0.244030 -0.161176 -0.005243 0.286729 0.272533 0.250484 0.236277 0.246313 0.394230 0.00000 -10.00839 -9.99342 -9.97988 -9.94621 -9.94155 -9.93657 -9.93089 -1.03518 -0.95273 -0.92410 -0.84243 -0.78961 -0.72790 -0.71265 -0.64371 -0.61562 -0.60063 -0.53564 -0.51939 -0.50359 -0.47261 -0.45136 -0.44770 -0.43050 -0.41394 -0.37667 -0.37311 -0.37194 -0.35362 -0.35062 -0.33336 -0.30347 -0.29239 -0.23887 -0.22249 -0.20183 -0.18772 -0.10556 -0.07079 -0.04402 -0.00516 0.02873 0.06784 0.08053 0.08261 0.08455 0.12138 0.12514 0.13385 0.15139 0.16248 0.17963 0.18642 0.20314 0.21327 0.22894 0.23979 0.24952 0.26871 0.29113 0.29277 0.30402 0.31388 0.32225 0.33035 0.33622 0.33771 0.34620 0.36151 0.36533 0.38078 0.38329 0.39740 0.40101 0.42571 0.43956 0.44671 0.46796 0.50469 0.52690 0.53658 0.55579 0.57813 0.58457 0.59864 0.60625 0.64398 0.65154 0.65664 0.70015 0.71869 0.77226 0.77648 0.78645 0.83187 0.85174 0.86304 0.87022 0.89028 0.93694 0.94199 0.95941 0.99746 1.01159 1.03272 1.07812 1.13692 1.19160 1.24832 1.28978 1.34643 1.42293 1.47618 1.67270 1.74651 22.25378 22.37238 22.45099 22.49470 22.52455 22.61822 22.66491 22.70050 31.43962 31.55432 41.46642 41.58612 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 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 -18.84542 -18.72010 -14.10893 -13.99510 -10.04438 -10.00839 -9.99342 -9.97988 -9.94621 -9.94155 -9.93657 -9.93089 -1.03518 -0.95273 -0.92410 -0.84243 -0.78961 -0.72790 -0.71265 -0.64371 -0.61562 -0.60063 -0.53564 -0.51939 -0.50359 -0.47261 -0.45136 -0.44770 -0.43050 -0.41394 -0.37667 -0.37311 -0.37194 -0.35362 -0.35062 -0.33336 -0.30347 -0.29239 -0.23887 -0.22249 -0.20183 -0.18772 -0.10556 -0.07079 -0.04402 -0.00516 0.02873 0.06784 0.08053 0.08261 0.08455 0.12138 0.12514 0.13385 0.15139 0.16248 0.17963 0.18642 0.20314 0.21327 0.22894 0.23979 0.24952 0.26871 0.29113 0.29277 0.30402 0.31388 0.32225 0.33035 0.33622 0.33771 0.34620 0.36151 0.36533 0.38078 0.38329 0.39740 0.40101 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13227 0.85948 0.94538 0.89746 1.15159 0.99704 1.31793 0.38073 0.24766 0.52671 1.13254 0.85915 0.97609 0.85927 1.09425 1.26840 1.00492 0.26294 0.40502 0.37319 1.15920 0.83101 0.83349 0.71830 0.98555 0.99575 1.10959 0.10235 0.09904 0.40775 1.15975 0.83026 0.88681 0.75067 0.90788 1.13815 0.88540 -0.16405 0.31088 0.29828 1.17449 0.81407 0.78368 0.29046 0.94981 0.78805 0.80143 -0.02083 0.09415 0.20567 1.17441 0.81416 0.78078 0.17670 0.90935 0.76391 0.85305 -0.03202 -0.05099 0.19404 1.17438 0.81418 0.76490 0.46495 0.83743 0.96775 0.78651 -0.00866 0.11297 0.21692 1.17438 0.81409 0.75797 0.53421 0.89874 0.95787 0.75937 -0.02450 0.17763 0.22273 1.17429 0.81413 0.74278 0.55977 0.91291 0.91374 0.82130 0.12802 0.15117 0.26746 1.17433 0.81420 0.74817 0.54545 0.93752 0.91104 0.78442 0.11003 -0.03440 0.24722 1.17443 0.81415 0.76031 0.52288 0.94987 0.91582 0.73348 0.08191 -0.02084 0.23606 1.17451 0.81413 0.79067 0.27271 0.86159 0.88102 0.75792 0.04050 0.21406 0.18845 0.50769 0.20009 0.50795 0.21545 0.50487 0.25044 0.51160 0.25024 0.51324 0.23891 0.47339 0.13267 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C H H H H H H -0.456261 -0.235775 -0.242032 -0.004031 0.119028 0.416613 -0.131331 -0.272489 -0.485559 -0.237978 -0.168077 0.004445 0.292214 0.276591 0.244693 0.238157 0.247846 0.393946 0.00000 -2.14137529e+00 2.34184402e+00 3.82726871e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4428 5.9524 0.0973 8.0663 -71.0871 -64.4257 -71.3856 18.5508 0.2269 -0.0412 -2.1210 4.5405 -2.4195 18.5508 0.2269 -0.0412 -85.2558 38.1095 0.7223 -6.8560 45.1706 1.3263 6.4716 -0.4150 0.7473 -0.4572 -1610.3192 -730.4113 -72.9806 157.2734 6.0889 133.5597 -3.7775 4.3764 -4.6544 -368.1102 -292.3427 -158.9643 -1.8680 2.6924 0.9664 0 -567.6709248 5.744E-9 4.556E-4 -1.5769181,3.3757247,-1.7988066,13.7920292,0.1687018,-0.0306159 C01 [X(C8H6N2O2)] -2.1413753 2.341844 0.0382727 @ -0.000097663 -0.000486355 0.000014889 -0.000237704 0.000186541 -0.000127283 -0.000069692 -0.001354347 -0.000007357 0.001153266 0.000060067 -0.000096940 -0.001151004 0.000929387 -0.000011633 0.001362423 0.000478575 -0.000018712 -0.000451434 0.000091065 0.000002022 -0.000087500 -0.000007236 0.000008992 -0.000340571 0.001153134 -0.000080904 0.000370007 0.000222276 0.000003542 0.000288369 -0.000256759 -0.000003317 -0.000670990 -0.000761738 0.000326341 -0.000139217 -0.000086821 0.000001134 -0.000038887 -0.000022180 -0.000002327 -0.000040043 -0.000367744 -0.000005805 -0.000019923 -0.000054265 -0.000000385 0.000004677 0.000043773 -0.000002321 0.000165887 0.000232629 0.000000062 156.09779999999995 AuxInfo=1/0/N:11,10,8,7,9,5,12,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:18OO1NN2C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s1s3;s3;s5;s6;s7;s8s10;s2s4s9;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000249592 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H6N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:11,10,8,7,9,5,12,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:18OO1NN2C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s1s3;s3;s5;s6;s7;s8s10;s2s4s9;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27101.inp" -scrdir="/scratch/" chk=000249592-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 000249592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001346 0.000449 0.007226 0.001972 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.049965e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 650.3788400797 132 312 132 42 42 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:11,10,8,7,9,5,12,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:18OO1NN2C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s1s3;s3;s5;s6;s7;s8s10;s2s4s9;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.869013 0.000000 2.327522 4.143351 0.000000 4.210411 2.355665 2.457927 0.000000 3.659196 3.554439 1.454712 1.328695 0.000000 1.392828 3.643392 1.407316 2.824699 2.430974 0.000000 2.671335 5.543790 1.400669 3.728277 2.500864 2.449249 0.000000 4.774006 4.772705 2.447419 2.417204 1.447232 3.722325 2.817129 0.000000 2.467643 2.405682 2.420133 2.462277 2.763507 1.371459 3.703673 4.208437 0.000000 4.050429 6.343115 2.415883 4.210468 2.881866 3.708819 1.379303 2.448923 4.836013 0.000000 4.937491 6.010991 2.805179 3.685040 2.480348 4.212067 2.436458 1.384760 5.039347 1.440032 0.000000 3.810659 1.266052 2.877353 1.425895 2.398771 2.490857 4.277744 3.736141 1.479843 5.104705 4.879113 0.000000 2.228612 6.104398 2.111112 4.567196 3.449276 2.610084 1.090092 3.904954 3.978058 2.184334 3.454766 4.859538 0.000000 5.735988 4.848437 3.420530 2.599503 2.151072 4.575026 3.908527 1.092155 4.814161 3.458980 2.177680 4.023907 4.995305 0.000000 2.763295 2.663028 3.416514 3.447599 3.858126 2.147984 4.594897 5.303564 1.095233 5.814136 6.111761 2.211595 4.679449 5.888260 0.000000 4.668399 7.416396 3.399087 5.302639 3.974003 4.582948 2.135726 3.442310 5.799152 1.092197 2.213975 6.169324 2.520414 4.375277 6.724788 0.000000 6.000690 6.921575 3.899667 4.567516 3.468915 5.306623 3.423281 2.152450 6.109261 2.199267 1.094561 5.848713 4.365594 2.522060 7.188823 2.551217 0.000000 0.988268 4.907992 3.185044 4.719224 4.394074 1.971521 3.658025 5.618692 2.561681 5.037322 5.885568 4.030683 3.176278 6.525113 2.438369 5.647666 6.959188 0.000000 C8H6N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:11,10,8,7,9,5,12,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:18OO1NN2C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s1s3;s3;s5;s6;s7;s8s10;s2s4s9;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;; 1.6145307 0.8560826 0.5594448 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= 3570 NPrTT= 18798 LenC2= 3383 LenP2D= 12324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.29D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -567.375581461851 -567.317433742123 0.058147719728 -567.273084496450 0.044349245673 -565.185296239888 2.087788256563 -565.185423864690 -0.000127624802 -563.582160019261 1.603263845429 -565.788604540675 -2.206444521415 -563.826346815476 1.962257725199 -567.561535644861 -3.735188829385 -567.533876977553 0.027658667308 -567.579273983097 -0.045397005544 -567.660311727172 -0.081037744075 -567.669509615691 -0.009197888519 -567.670725926684 -0.001216310993 -567.670915878551 -0.000189951867 -567.670933014824 -0.000017136273 -567.670935265406 -0.000002250582 -567.670935374277 -0.000000108871 -567.670935403941 -0.000000029665 -567.670935406911 -0.000000002970 -567.670935406976 -0.000000000065 -567.670935407022 -0.000000000046 -567.670935407028 -0.000000000006 -567.670935407 23 5.651124478854e+02 -2.625650030223e+03 8.424878068505e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712815. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.63D-15 1.75D-09 XBig12= 6.57D+02 2.02D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.63D-15 1.75D-09 XBig12= 1.93D+02 2.92D+00. 54 vectors produced by pass 2 Test12= 6.63D-15 1.75D-09 XBig12= 1.27D+00 1.36D-01. 54 vectors produced by pass 3 Test12= 6.63D-15 1.75D-09 XBig12= 5.63D-04 3.13D-03. 48 vectors produced by pass 4 Test12= 6.63D-15 1.75D-09 XBig12= 9.13D-08 4.86D-05. 13 vectors produced by pass 5 Test12= 6.63D-15 1.75D-09 XBig12= 1.49D-11 9.87D-07. 2 vectors produced by pass 6 Test12= 6.63D-15 1.75D-09 XBig12= 3.14D-15 7.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 279 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.959 -4.771 114.470 0.001 -0.002 41.104 438.368 -61.732 256.568 0.030 -0.017 60.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT601S Sat Feb 3 08:06:16 2018 -18.84543 -18.72011 -14.10894 -13.99510 -10.04439 -10.00840 -9.99342 -9.97988 -9.94621 -9.94154 -9.93657 -9.93089 -1.03518 -0.95273 -0.92410 -0.84243 -0.78961 -0.72790 -0.71265 -0.64371 -0.61562 -0.60063 -0.53564 -0.51939 -0.50360 -0.47261 -0.45136 -0.44770 -0.43050 -0.41394 -0.37667 -0.37311 -0.37194 -0.35362 -0.35062 -0.33336 -0.30347 -0.29240 -0.23887 -0.22249 -0.20183 -0.18772 -0.10556 -0.07079 -0.04402 -0.00516 0.02873 0.06784 0.08053 0.08261 0.08455 0.12138 0.12514 0.13384 0.15139 0.16247 0.17962 0.18642 0.20314 0.21322 0.22894 0.23979 0.24951 0.26868 0.29112 0.29277 0.30401 0.31387 0.32225 0.33035 0.33622 0.33771 0.34620 0.36150 0.36533 0.38077 0.38329 0.39740 0.40101 0.42569 0.43955 0.44670 0.46796 0.50469 0.52690 0.53658 0.55579 0.57815 0.58457 0.59864 0.60624 0.64398 0.65153 0.65663 0.70016 0.71867 0.77224 0.77647 0.78644 0.83185 0.85174 0.86303 0.87021 0.89028 0.93691 0.94195 0.95941 0.99742 1.01157 1.03267 1.07811 1.13690 1.19158 1.24829 1.28978 1.34641 1.42293 1.47615 1.67269 1.74653 22.25378 22.37238 22.45100 22.49470 22.52455 22.61822 22.66491 22.70050 31.43962 31.55432 41.46642 41.58612 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C H H H H H H -0.456251 -0.235782 -0.242082 -0.004040 0.119075 0.416599 -0.131327 -0.272493 -0.485553 -0.237964 -0.168051 0.004442 0.292214 0.276597 0.244676 0.238156 0.247836 0.393950 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.062301 -0.235782 -0.242082 -0.004040 0.119075 0.416599 0.160887 0.004104 -0.240877 0.000192 0.079784 0.004442 0.00000 -2.25674026e+00 2.23121509e+00 -3.52496216e-04 1.74958702e+02 -4.77053784e+00 1.14469813e+02 9.76004260e-04 -1.70935714e-03 4.11035935e+01 -9.2276 -0.0006 -0.0005 -0.0004 3.4302 6.3607 74.3941 153.7644 181.0112 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 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 74.3883 153.7639 181.0102 257.4451 293.9109 347.5221 375.0872 401.1396 437.5313 498.5020 526.6641 530.9333 575.2897 620.2176 652.0116 689.5379 732.9575 739.7344 763.9655 843.3425 845.4300 858.5718 914.8195 952.8777 993.6308 1009.3291 1030.3861 1130.1951 1137.6563 1166.5582 1173.6735 1213.9597 1241.8818 1285.3041 1367.0441 1420.9739 1449.2593 1496.1175 1551.5163 1587.9134 1641.3650 1648.7867 3156.0694 3158.8508 3183.5595 3196.7235 3215.9126 3610.8121 5.4915 5.2158 5.2865 5.7005 6.0126 6.7206 1.1729 3.1900 9.1242 7.5508 3.0030 7.7205 6.2698 5.6141 7.1057 4.2097 5.3398 4.3584 1.3216 5.8346 1.6269 1.4336 5.6718 1.3187 1.3063 2.6042 4.2748 1.5027 1.4231 1.9476 3.9707 1.5907 1.8271 2.2412 1.8777 2.2419 2.8075 6.3243 7.6569 9.2114 7.9391 7.0296 1.0894 1.0928 1.0908 1.0967 1.0984 1.0662 0.0179 0.0727 0.1021 0.2226 0.3060 0.4782 0.0972 0.3024 1.0291 1.1055 0.4908 1.2823 1.2226 1.2724 1.7798 1.1793 1.6902 1.4052 0.4545 2.4450 0.6851 0.6226 2.7967 0.7055 0.7599 1.5631 2.6740 1.1309 1.0852 1.5615 3.2226 1.3812 1.6602 2.1814 2.0675 2.6671 3.4743 8.3406 10.8597 13.6846 12.6018 11.2592 6.3934 6.4247 6.5136 6.6028 6.6933 8.1903 1.0503 1.4590 3.3035 2.0612 2.7907 15.6912 169.2138 0.0584 3.9472 2.7857 6.1523 0.9457 10.5619 0.0005 6.3290 0.0362 5.1339 0.3537 105.0860 4.1366 57.6468 0.0008 6.0986 2.1524 0.5956 7.0689 88.1530 39.4399 109.0900 33.0830 110.0443 46.9266 2.2129 46.4050 9.2703 38.3394 33.3728 226.1675 29.5907 206.4652 347.9173 211.8341 11.2397 4.3908 3.0341 1.4172 4.7329 66.2068 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.15 0.00 0.00 0.31 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.12 0.00 0.00 -0.09 0.00 0.00 0.25 0.00 0.00 -0.23 0.00 0.00 -0.13 0.00 0.00 0.25 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.41 0.00 0.00 -0.42 0.00 0.00 -0.22 0.00 0.00 0.45 0.00 0.00 -0.09 0.00 0.00 -0.20 0.00 0.00 0.18 0.00 0.00 0.19 0.00 0.00 -0.22 0.00 0.00 -0.23 0.00 0.00 -0.19 0.00 0.00 -0.05 0.00 0.00 -0.21 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.28 0.00 0.00 -0.04 0.00 0.00 -0.33 0.00 0.00 0.22 0.00 0.00 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