Gaussian 09 GINC-KIMIK2103 CBGUSER 000151481 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.1164 0 1 AuxInfo=1/0/N:10,9,7,6,12,11,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.1,11.2,12.2/rA:17N2N2N1C3C3C3C3C3C3C3C3C2HHHHH/rB:s1;;;s4;s4;s5;s1s4;s6;s7s9;s2s5;s3s8;s6;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1366.inp" -scrdir="/scratch/" chk=000151481.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151481 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 2 8 11 12 5 6 8 7 11 9 13 10 14 12 10 15 16 17 1.3591 1.3506 1.3505 1.162 1.4028 1.4049 1.3904 1.405 1.3905 1.3952 1.0872 1.3955 1.0874 1.4289 1.3935 1.0863 1.0861 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 5 5 6 4 4 7 4 4 9 5 5 10 1 1 4 6 6 10 7 7 9 2 2 5 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 11 6 8 8 7 11 11 9 13 13 10 14 14 4 12 12 10 15 15 9 16 16 5 17 17 119.3226 119.3178 119.638 117.3771 122.9849 119.6453 117.3909 122.9638 120.28 121.692 118.028 120.2653 120.6078 119.1269 123.298 112.8987 123.8033 120.0838 119.9667 119.9495 120.0876 119.9388 119.9735 123.2935 114.7925 121.914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 3 3 12 12 8 8 13 13 -1 -2 180.0002 estimate D2E/DX2|estimate D2E/DX2 179.994 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 8 2 2 1 1 6 6 8 8 5 5 8 8 5 5 6 6 4 4 11 11 4 4 7 7 4 4 13 13 5 5 14 14 6 6 15 15 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 2 8 8 11 11 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 10 11 4 12 5 17 7 11 7 11 9 13 9 13 1 12 1 12 10 14 10 14 2 17 2 17 10 15 10 15 9 16 9 16 7 16 7 16 0.0431 -0.0247 179.979 -0.0296 179.975 0.0282 -179.977 -179.9724 0.0224 -0.0284 179.9978 179.9722 -0.0016 -0.0087 179.9872 179.9906 -0.0134 -0.0142 179.9914 179.9914 -0.003 -0.0039 179.9912 179.9907 -0.0142 0.0142 -179.9871 179.989 -0.0124 -0.0001 -179.9993 179.9944 -0.0048 0.0001 179.9993 -179.9986 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 3.00e-01 1.00e-07 1.00e-06 93 102 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 17 17 17 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= 3403 NPrTT= 18033 LenC2= 3244 LenP2D= 11981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.00D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01708 0.02066 0.02071 0.02087 0.02088 0.02100 0.02123 0.02154 0.02158 0.02165 0.02166 0.02255 0.02261 0.02263 0.07117 0.14080 0.15905 0.16000 0.16002 0.16094 0.18811 0.22003 0.22845 0.23795 0.24527 0.25044 0.26223 0.31494 0.35118 0.35162 0.35255 0.35371 0.35373 0.40915 0.41487 0.41568 0.44398 0.44542 0.45665 0.45749 0.47896 0.50455 0.52049 0.54936 1.21294 RFO step: Lambda=-6.72094551D-06. 1 2 3 0.00095806 0.00000182 0.00000000 0.00000185 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.64183 2.58337 2.55851 2.25835 2.72397 2.69932 2.73213 2.70097 2.70977 2.64263 2.06969 2.64100 2.07053 2.72787 2.70543 2.06922 2.06915 2.07157 2.07243 2.07993 2.09030 2.01929 2.17359 2.08837 2.03880 2.15602 2.08588 2.08728 2.11003 2.08971 2.08281 2.11066 2.17692 2.01571 2.09056 2.10892 2.09193 2.08233 2.10319 2.09711 2.08289 2.17900 1.99772 2.10647 3.11872 3.14099 0.00002 -0.00002 3.14153 -0.00002 3.14155 0.00001 -3.14159 3.14159 -0.00002 -0.00001 -3.14159 -3.14159 0.00002 0.00002 -3.14154 -3.14159 0.00004 0.00000 3.14158 -3.14159 -0.00001 0.00002 -3.14155 -3.14158 0.00003 0.00001 -3.14158 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00093 -0.00107 -0.00032 -0.00082 -0.00037 -0.00005 0.00037 -0.00005 0.00032 0.00041 -0.00001 0.00034 -0.00001 0.00026 -0.00015 0.00001 0.00002 0.00001 0.00006 -0.00016 0.00001 0.00007 -0.00008 0.00014 -0.00003 -0.00011 0.00000 0.00021 -0.00022 -0.00003 0.00014 -0.00011 0.00007 -0.00023 0.00016 -0.00006 -0.00001 0.00006 -0.00007 -0.00001 0.00009 -0.00001 0.00005 -0.00004 -0.00007 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00257 -0.00220 -0.00185 -0.00064 -0.00118 -0.00036 0.00041 -0.00039 -0.00016 -0.00017 -0.00020 -0.00015 -0.00015 0.00041 -0.00039 -0.00027 -0.00028 -0.00006 0.00028 -0.00071 0.00027 0.00000 -0.00026 0.00029 0.00030 -0.00059 -0.00034 0.00006 0.00028 -0.00034 -0.00008 0.00042 -0.00015 0.00140 -0.00125 0.00008 0.00063 -0.00071 0.00006 0.00070 -0.00076 0.00028 0.00036 -0.00065 -0.00253 -0.00033 0.00002 -0.00002 -0.00004 -0.00003 -0.00005 0.00002 -0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00003 0.00003 0.00005 0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00003 0.00004 0.00005 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00154 -0.00151 0.00012 -0.00024 -0.00062 0.00000 0.00116 0.00004 0.00118 0.00102 0.00010 0.00085 0.00007 0.00048 -0.00008 0.00024 0.00027 0.00017 -0.00040 -0.00027 -0.00011 -0.00006 0.00017 0.00038 -0.00038 0.00000 0.00013 0.00120 -0.00133 -0.00002 0.00081 -0.00079 0.00078 -0.00134 0.00056 -0.00013 -0.00039 0.00052 -0.00025 -0.00043 0.00068 0.00033 0.00016 -0.00049 0.00162 0.00435 -0.00014 0.00011 0.00029 0.00012 0.00017 -0.00007 -0.00003 -0.00001 0.00002 0.00008 0.00000 0.00002 -0.00006 -0.00005 -0.00025 0.00000 -0.00019 0.00002 0.00003 -0.00001 0.00000 -0.00006 -0.00012 -0.00002 -0.00008 -0.00004 -0.00005 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00411 -0.00371 -0.00172 -0.00088 -0.00180 -0.00036 0.00157 -0.00035 0.00103 0.00085 -0.00010 0.00069 -0.00008 0.00089 -0.00047 -0.00004 -0.00001 0.00010 -0.00012 -0.00099 0.00015 -0.00006 -0.00009 0.00067 -0.00008 -0.00059 -0.00022 0.00127 -0.00105 -0.00036 0.00073 -0.00037 0.00063 0.00006 -0.00069 -0.00005 0.00024 -0.00019 -0.00019 0.00027 -0.00008 0.00061 0.00053 -0.00114 -0.00091 0.00403 -0.00012 0.00009 0.00025 0.00009 0.00013 -0.00005 -0.00004 -0.00001 -0.00001 0.00005 0.00001 0.00001 -0.00002 -0.00002 -0.00020 0.00001 -0.00016 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00007 -0.00002 -0.00006 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 2.64595 2.57967 2.55679 2.25747 2.72217 2.69896 2.73370 2.70062 2.71080 2.64347 2.06960 2.64170 2.07045 2.72876 2.70496 2.06918 2.06914 2.07167 2.07231 2.07894 2.09046 2.01923 2.17349 2.08903 2.03872 2.15543 2.08566 2.08854 2.10898 2.08935 2.08355 2.11029 2.17756 2.01576 2.08987 2.10887 2.09218 2.08214 2.10300 2.09737 2.08281 2.17961 1.99825 2.10533 3.11781 3.14502 -0.00009 0.00006 -3.14140 0.00007 -3.14151 -0.00004 3.14155 3.14157 -0.00003 0.00004 -3.14158 -3.14158 0.00000 0.00000 3.14145 -3.14158 -0.00012 0.00002 -3.14158 -3.14157 0.00002 -0.00001 3.14157 3.14158 -0.00003 -0.00001 3.14158 -3.14158 0.00001 0.00001 -3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001074 0.000216 0.005592 0.000958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.391028e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 2 8 11 12 5 6 8 7 11 9 13 10 14 12 10 15 16 17 1.398 1.3671 1.3539 1.1951 1.4415 1.4284 1.4458 1.4293 1.4339 1.3984 1.0952 1.3976 1.0957 1.4435 1.4317 1.095 1.0949 1.0962 -DE/DX = 0.0009|-DE/DX = -0.0011|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-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 2 1 5 5 6 4 4 7 4 4 9 5 5 10 1 1 4 6 6 10 7 7 9 2 2 5 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 11 6 8 8 7 11 11 9 13 13 10 14 14 4 12 12 10 15 15 9 16 16 5 17 17 118.7414 119.1712 119.7656 115.697 124.5375 119.6545 116.8146 123.5308 119.512 119.5922 120.8959 119.7317 119.3363 120.932 124.7284 115.4915 119.7801 120.8323 119.859 119.3087 120.5039 120.1553 119.3408 124.8474 114.4609 120.6917 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 3 12 8 13 -1 178.6896 -DE/DX|=|-0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 8 2 2 1 1 6 6 8 8 5 5 8 8 5 5 6 6 4 4 11 11 4 4 7 7 4 4 13 13 5 5 14 14 6 6 15 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 2 8 8 11 11 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 11 4 12 5 17 7 11 7 11 9 13 9 13 1 12 1 12 10 14 10 14 2 17 2 17 10 15 10 15 9 16 9 16 7 16 7 0.0013 -0.0013 -180.0034 -0.0012 -180.0025 0.0006 180.0001 179.9996 -0.0009 -0.0008 -179.9999 -179.9997 0.0012 0.0011 180.0033 -180.0 0.0022 -0.0001 -180.0009 -179.9996 -0.0003 0.0011 180.0024 180.0005 0.0019 0.0004 180.0005 -180.0005 -0.0004 -0.0002 -180.0002 -179.9995 0.0005 0.0001 180.0001 180.0 -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 0 150.1164 AuxInfo=1/0/N:10,9,7,6,12,11,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.1,11.2,12.2/rA:17N2N2N1C3C3C3C3C3C3C3C3C2HHHHH/rB:s1;;;s4;s4;s5;s1s4;s6;s7s9;s2s5;s3s8;s6;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 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0.05445 0.80609 -0.42308 -0.00043 -0.14796 0.13687 0.03179 0.18211 -1.01319 0.29158 -0.00011 -0.12505 -0.39495 -0.17080 0.00033 -0.00234 0.84255 0.18513 0.49700 0.00182 2.48500 1.45182 0.00011 0.00094 -0.49344 0.54442 -0.76777 -0.80944 -0.93594 0.05199 -0.00079 0.48517 0.00061 0.11374 -0.33628 0.13427 0.00066 -0.95072 0.00274 -1.21548 1.68437 -1.16541 -1.73487 -0.00195 -1.37198 -0.24235 -0.00114 -2.03713 -0.24198 0.53956 -0.15434 -0.29830 -0.40457 -0.78975 -0.85661 -0.41332 0.01515 -0.16498 -0.74775 0.93060 2.64488 0.66142 0.42864 1.17476 -2.26378 1.61300 0.49004 0.35210 -2.57818 -0.40054 -0.04962 -0.10878 -0.04133 0.01398 -0.08051 -0.01563 0.01722 -0.07823 -0.00710 -0.00699 0.01174 -0.00675 0.00004 -0.00038 0.00001 -0.00014 -0.00013 -0.00004 -0.00026 -0.00040 -0.00029 -0.00015 0.00003 -0.00005 0.01803 -0.00639 0.01025 -0.04890 -0.03006 0.00257 0.07448 0.04059 -0.04198 -0.04315 0.06112 -0.09586 -0.15403 -0.00330 -0.00002 -0.04848 -0.18620 -0.00003 -0.00306 -0.00022 -0.05268 -0.01862 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0.02589 -0.01333 -0.05949 0.01658 -0.00004 -0.01479 -0.14710 0.00000 -0.00318 -0.00025 -0.05174 -0.02087 -0.02475 -0.00003 -0.00001 -0.14580 -0.00005 0.02884 0.00001 0.00009 0.00000 0.01936 0.00009 0.00011 0.00128 -0.17459 0.40821 0.50511 -0.17239 -0.00038 -0.34472 -0.33142 0.31545 0.15772 0.63175 0.09075 0.00012 1.08240 0.71280 -0.32537 -0.00069 -0.00111 0.43815 -1.96082 -0.71521 -0.00038 0.31119 -0.93231 0.00020 0.00326 -1.47417 0.12783 0.66465 0.05663 -0.03194 0.35649 -0.00042 1.46566 0.00119 -0.31405 -0.21523 -1.66337 -0.00350 0.28443 0.00097 0.83102 0.51172 -1.75687 0.84544 0.00046 -0.44981 0.73827 0.00051 0.59080 1.55858 -1.18139 0.98590 -1.49644 -0.50559 0.62168 -0.45602 0.97043 0.83387 -0.03825 -2.31664 -0.22387 -0.02123 1.09470 -0.52841 1.43882 1.74254 -0.41585 2.36593 1.44198 -0.18894 2.16885 -0.08264 -0.00512 -0.06826 -0.11696 -0.08018 -0.13354 -0.02850 -0.01618 0.04109 -0.12808 -0.01327 0.12305 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.16004 0.82987 0.91529 0.81137 1.14558 0.88405 0.80683 0.25449 -0.01524 0.25351 1.16003 0.82998 0.91610 0.78813 0.94115 1.08605 0.81247 0.01552 0.20873 0.27648 1.16040 0.82960 0.95105 0.75886 0.95582 0.95450 0.81432 0.17530 0.17966 0.20679 1.17422 0.81369 0.76025 0.39136 0.93353 0.94985 0.78564 -0.09379 -0.14159 0.20265 1.17424 0.81380 0.76209 0.34584 0.94638 0.94130 0.78088 -0.17109 -0.17147 0.20656 1.17434 0.81396 0.75438 0.55999 0.94271 0.93776 0.74961 0.08713 0.11205 0.21810 1.17435 0.81400 0.75413 0.55699 0.92874 0.94761 0.75052 0.08086 0.15019 0.22833 1.17425 0.81381 0.76834 0.34547 0.93296 0.88422 0.82021 0.06939 0.00280 0.21899 1.17439 0.81408 0.76014 0.51887 0.92985 0.95448 0.73559 -0.01394 0.12332 0.22834 1.17439 0.81410 0.75991 0.51829 0.95810 0.92486 0.73834 0.14650 -0.04072 0.22671 1.17437 0.81392 0.77060 0.53094 0.89844 0.97127 0.73990 0.15538 0.18880 0.20527 1.17452 0.81358 0.78478 0.26155 0.88637 0.87802 0.80526 0.17550 0.19164 0.18872 0.51517 0.21672 0.51687 0.23183 0.51763 0.23153 0.51807 0.23203 0.51661 0.21184 -7.7579 1.2799 0.0002 7.8627 -74.0854 -70.4774 -69.3085 -0.0232 0.0039 0.0031 -2.7950 0.8130 1.9820 -0.0232 0.0039 0.0031 -77.6979 17.2530 -0.0015 -45.1097 -10.9130 -0.0026 10.2736 -2.1892 0.0007 0.0020 -1501.6744 -923.8944 -71.9035 -81.0080 0.0549 7.3188 0.0229 -0.0042 -0.0086 -440.4709 -268.8502 -170.8976 0.0090 0.0036 3.3601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:10,9,7,6,12,11,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.1,11.2,12.2/rA:17N2N2N1C3C3C3C3C3C3C3C3C2HHHHH/rB:s1;;;s4;s4;s5;s1s4;s6;s7s9;s2s5;s3s8;s6;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.397999 0.000000 3.464396 4.812849 0.000000 2.492206 2.863190 3.573787 0.000000 2.855007 2.471421 4.924366 1.441465 0.000000 3.807703 4.291561 3.717149 1.428417 2.482458 0.000000 4.284270 3.779457 6.047947 2.481817 1.429291 2.857776 0.000000 1.367063 2.379337 2.638420 1.445782 2.444471 2.544080 3.765643 0.000000 4.934040 5.120298 5.090957 2.442115 2.833111 1.398417 2.456422 3.797890 0.000000 5.128322 4.916280 6.110617 2.835857 2.444860 2.461179 1.397558 4.278353 1.431651 0.000000 2.373311 1.353908 5.351914 2.449264 1.433949 3.764943 2.522568 2.715333 4.265135 3.781145 0.000000 2.377231 3.670587 1.195066 2.499437 3.779333 2.973552 4.977928 1.443525 4.370138 5.205934 4.157001 0.000000 4.163110 4.930766 3.067622 2.187473 3.473433 1.095235 3.953009 2.799135 2.174396 3.459164 4.635231 2.655219 0.000000 4.910562 4.120685 7.042605 3.471767 2.185843 3.953440 1.095679 4.629440 3.456285 2.174373 2.768632 5.931726 5.048668 0.000000 5.916182 6.191831 5.572613 3.437404 3.927963 2.163161 3.439141 4.699640 1.094982 2.187091 5.360112 5.040634 2.505972 4.350837 0.000000 6.198235 5.895299 7.143576 3.930629 3.441454 3.442951 2.165529 5.373282 2.187414 1.094949 4.681585 6.277405 4.351999 2.510813 2.504189 0.000000 3.334388 2.064922 6.443412 3.458093 2.205133 4.676465 2.794100 3.809296 4.949885 4.180409 1.096227 5.249069 5.619178 2.590632 6.029816 4.905918 0.000000 1.4882526 0.9263709 0.5709685 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3403 NPrTT= 18033 LenC2= 3237 LenP2D= 11902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.35D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -509.349055558614 -509.312312860386 0.036742698228 -509.425951493244 -0.113638632857 -509.447719632842 -0.021768139599 -509.460584772250 -0.012865139408 -509.462187022163 -0.001602249912 -509.462425473138 -0.000238450976 -509.462435463912 -0.000009990773 -509.462439536971 -0.000004073060 -509.462443448793 -0.000003911821 -509.462443340036 0.000000108756 -509.462443532250 -0.000000192213 -509.462443549711 -0.000000017462 -509.462443558458 -0.000000008746 -509.462443558964 -0.000000000507 -509.462443559014 -0.000000000050 -509.462443559023 -0.000000000009 -509.462443559020 0.000000000003 -509.462443559 18 5.078044002386e+02 -2.378047676173e+03 7.639776310058e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451954. IVT= 71104 IEndB= 71104 NGot= 2818572288 MDV= 2782244315 LenX= 2782244315 LenY= 2782226974 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.05217683e+00 5.03567172e-01 5.99175352e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.022157825 -0.002802857 0.000025376 -0.005818045 -0.023371856 -0.000029489 0.050542334 0.049714495 -0.000006529 -0.008979883 0.028321437 0.000038878 -0.019529536 -0.000920885 -0.000035464 -0.009475428 0.020670829 -0.000033226 -0.020195519 0.004215592 0.000009599 0.029819063 -0.008319807 -0.000003003 0.015681143 0.016328689 0.000022300 -0.014682831 -0.020171277 -0.000011652 0.012439115 -0.023172012 0.000012084 -0.045955401 -0.036763098 -0.000002753 0.006909665 0.001641351 0.000008141 -0.001608694 -0.005879515 -0.000001297 -0.001432291 0.005644793 0.000002045 -0.006037374 0.000461263 -0.000002774 -0.003834144 -0.005597142 0.000007763 0.050542334 0.017015194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -509.474305880953 -509.474393854857 -0.000087973905 -509.474386408481 0.000007446376 -509.474395913529 -0.000009505048 -509.474388478458 0.000007435071 -509.474386569798 0.000001908661 -509.474388687316 -0.000002117518 -509.474388742638 -0.000000055322 -509.474388756576 -0.000000013938 -509.474388760996 -0.000000004420 -509.474388761125 -0.000000000130 -509.474388761150 -0.000000000025 -509.474388761163 -0.000000000013 -509.474388761 13 5.069637429539e+02 -2.356459161840e+03 7.537292900609e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451954. IVT= 71104 IEndB= 71104 NGot= 2818572288 MDV= 2782244315 LenX= 2782244315 LenY= 2782226974 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= 8515 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 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 -14.061788 -14.056428 -14.040195 -10.005226 -9.975159 -9.973575 -9.969936 -9.969042 -9.954767 -9.954294 -9.954029 -9.952700 -0.956180 -0.859387 -0.830022 -0.799511 -0.749451 -0.726070 -0.654519 -0.625103 -0.602768 -0.533642 -0.524631 -0.496208 -0.468559 -0.441987 -0.427799 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0.00005 -0.04010 0.26415 0.44587 0.53101 0.25065 -0.00650 0.36164 -0.13062 -0.20681 0.06297 0.65564 -0.17217 0.55712 0.00057 1.09706 -0.39467 -0.00133 0.15782 0.00032 -1.75378 0.47199 0.00021 0.15520 -1.55659 -0.00151 -0.76114 0.00000 0.35996 -0.02918 0.21647 -0.16570 -0.40010 0.00074 1.66110 0.00242 -0.17428 -0.92462 -1.14513 0.00022 0.59390 -1.29730 0.00232 0.41241 -1.55786 -0.29983 -0.75426 0.00102 0.60834 -0.00014 -0.42123 1.29733 -1.31342 0.88613 -1.59456 0.09944 -0.75787 0.32460 -1.06689 0.88460 -0.24247 -2.14433 -0.50151 0.05832 1.08309 0.17678 1.94357 1.52410 -0.18020 2.00584 1.70401 0.07677 2.08585 -0.08355 -0.00818 0.04507 -0.10557 -0.07912 -0.13959 -0.04188 0.04605 0.04994 -0.12887 -0.03686 0.11286 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.16015 0.82978 0.92172 0.83564 1.11886 0.87125 0.80440 0.24931 0.00231 0.25909 1.16012 0.82990 0.92138 0.80359 0.92910 1.06608 0.81253 0.01835 0.21732 0.28103 1.16048 0.82956 0.95729 0.77642 0.92410 0.95563 0.80990 0.18724 0.18555 0.21921 1.17434 0.81377 0.75540 0.46465 0.90686 0.93206 0.77001 -0.10405 -0.14811 0.21319 1.17434 0.81387 0.75782 0.41817 0.92866 0.91916 0.76697 -0.17088 -0.17628 0.21386 1.17438 0.81399 0.75465 0.56816 0.93896 0.92638 0.74776 0.07679 0.11022 0.22137 1.17439 0.81403 0.75450 0.56359 0.91735 0.94415 0.74840 0.08501 0.14137 0.23187 1.17434 0.81388 0.76587 0.38751 0.91039 0.87430 0.80982 0.06406 -0.00790 0.22712 1.17444 0.81411 0.75970 0.53549 0.92074 0.94376 0.73145 -0.01568 0.12111 0.23202 1.17443 0.81414 0.75937 0.53394 0.94874 0.91454 0.73469 0.14289 -0.03783 0.23090 1.17443 0.81396 0.77116 0.54099 0.89196 0.95521 0.73379 0.14558 0.18638 0.21319 1.17458 0.81364 0.78673 0.30877 0.86308 0.87544 0.79203 0.17302 0.17878 0.19542 0.51068 0.22269 0.51266 0.23859 0.51351 0.24164 0.51385 0.24192 0.51153 0.22406 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N C C C C C C C C C H H H H H -0.052519 -0.039393 -0.005372 0.221886 0.354295 -0.332658 -0.374659 -0.019378 -0.217148 -0.215791 -0.426649 -0.161488 0.266635 0.248748 0.244847 0.244231 0.264413 0.00000 -3.03286384e+00 4.85732468e-01 1.43312739e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.7088 1.2346 0.0000 7.8070 -73.5262 -70.9919 -70.0865 0.0188 0.0016 0.0018 -1.9913 0.5430 1.4483 0.0188 0.0016 0.0018 -78.4017 16.9025 -0.0059 -47.7804 -10.4574 -0.0040 10.0486 -2.1621 -0.0017 0.0003 -1519.4015 -976.8023 -73.5646 -79.4255 -0.0146 5.8400 -0.0070 -0.0346 -0.0211 -455.6429 -275.8698 -180.0310 0.0034 -0.0042 3.3631 0 -509.4743888 4.961E-9 4.605E-4 -1.4804769,0.4036884,1.0767885,0.0140065,0.0011743,0.0013275 C01 [X(C9H5N3)] -3.0328638 0.4857325 0.0000143 @ 0.000232491 0.001797762 0.000006648 -0.000856629 -0.000743621 -0.000006863 -0.000572422 -0.000592555 0.000022820 -0.000672828 -0.000333595 0.000003402 0.000024509 0.000795444 -0.000003174 0.000676727 -0.000293889 -0.000001153 0.000280305 -0.000545814 -0.000001019 0.000384984 -0.001103071 0.000021638 -0.000499996 0.000015042 0.000000244 -0.000052370 0.000469613 0.000000273 0.000479454 -0.000330863 -0.000000578 0.000873453 0.000661677 -0.000045718 -0.000165929 0.000124637 0.000000282 -0.000088855 0.000086440 0.000000357 0.000029519 0.000019546 0.000000059 -0.000027430 -0.000043213 0.000000027 -0.000044981 0.000016461 0.000002754 150.1164 AuxInfo=1/0/N:10,9,7,6,12,11,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.1,11.2,12.2/rA:17N2N2N1C3C3C3C3C3C3C3C3C2HHHHH/rB:s1;;;s4;s4;s5;s1s4;s6;s7s9;s2s5;s3s8;s6;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000151481 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C9H5N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.1164 0 1 AuxInfo=1/0/N:10,9,7,6,12,11,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.1,11.2,12.2/rA:17N2N2N1C3C3C3C3C3C3C3C3C2HHHHH/rB:s1;;;s4;s4;s5;s1s4;s6;s7s9;s2s5;s3s8;s6;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2306.inp" -scrdir="/scratch/" chk=000151481-Freq.chk nprocshared=8 mem=21GB #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 000151481 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.001803 0.000462 0.003071 0.000991 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -8.060223e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 586.2917402959 130 308 130 40 40 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:10,9,7,6,12,11,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.1,11.2,12.2/rA:17N2N2N1C3C3C3C3C3C3C3C3C2HHHHH/rB:s1;;;s4;s4;s5;s1s4;s6;s7s9;s2s5;s3s8;s6;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.397999 0.000000 3.464397 4.812850 0.000000 2.492205 2.863190 3.573788 0.000000 2.855007 2.471421 4.924367 1.441465 0.000000 3.807702 4.291561 3.717149 1.428417 2.482459 0.000000 4.284270 3.779457 6.047948 2.481817 1.429291 2.857777 0.000000 1.367062 2.379337 2.638421 1.445782 2.444472 2.544081 3.765643 0.000000 4.934040 5.120298 5.090958 2.442115 2.833111 1.398417 2.456422 3.797890 0.000000 5.128321 4.916280 6.110617 2.835857 2.444859 2.461179 1.397558 4.278353 1.431651 0.000000 2.373311 1.353907 5.351914 2.449263 1.433949 3.764942 2.522568 2.715332 4.265134 3.781145 0.000000 2.377231 3.670587 1.195067 2.499437 3.779333 2.973552 4.977928 1.443525 4.370137 5.205934 4.157000 0.000000 4.163109 4.930765 3.067622 2.187473 3.473433 1.095235 3.953009 2.799135 2.174396 3.459164 4.635231 2.655218 0.000000 4.910561 4.120684 7.042605 3.471767 2.185842 3.953440 1.095679 4.629440 3.456285 2.174372 2.768632 5.931726 5.048668 0.000000 5.916182 6.191831 5.572613 3.437404 3.927964 2.163162 3.439141 4.699641 1.094983 2.187092 5.360113 5.040634 2.505973 4.350837 0.000000 6.198236 5.895299 7.143577 3.930630 3.441454 3.442952 2.165530 5.373283 2.187414 1.094950 4.681585 6.277405 4.351999 2.510813 2.504189 0.000000 3.334388 2.064922 6.443413 3.458093 2.205133 4.676465 2.794100 3.809296 4.949885 4.180408 1.096228 5.249069 5.619177 2.590631 6.029816 4.905918 0.000000 C9H5N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:10,9,7,6,12,11,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.1,11.2,12.2/rA:17N2N2N1C3C3C3C3C3C3C3C3C2HHHHH/rB:s1;;;s4;s4;s5;s1s4;s6;s7s9;s2s5;s3s8;s6;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 1.4882526 0.9263709 0.5709685 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= 3403 NPrTT= 18033 LenC2= 3237 LenP2D= 11902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.35D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -509.370643003739 -509.315560657336 0.055082346403 -509.439910267952 -0.124349610615 -509.457137803901 -0.017227535949 -509.472176493174 -0.015038689273 -509.474109440211 -0.001932947037 -509.474354565137 -0.000245124926 -509.474367950852 -0.000013385715 -509.474373071641 -0.000005120789 -509.474389308827 -0.000016237186 -509.474389053185 0.000000255642 -509.474389425686 -0.000000372501 -509.474389428779 -0.000000003093 -509.474389448879 -0.000000020100 -509.474389450079 -0.000000001200 -509.474389450168 -0.000000000090 -509.474389450178 -0.000000000010 -509.474389450178 0.000000000000 -509.474389450 18 5.069637655338e+02 -2.356459240756e+03 7.537293454764e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452166. IVT= 71316 IEndB= 71316 NGot= 2818572288 MDV= 2782244103 LenX= 2782244103 LenY= 2782226762 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= 8515 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818571984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386122. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.67D-15 1.85D-09 XBig12= 4.53D+02 1.19D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.67D-15 1.85D-09 XBig12= 2.24D+02 4.17D+00. 51 vectors produced by pass 2 Test12= 6.67D-15 1.85D-09 XBig12= 1.71D+00 2.16D-01. 51 vectors produced by pass 3 Test12= 6.67D-15 1.85D-09 XBig12= 3.54D-03 7.08D-03. 44 vectors produced by pass 4 Test12= 6.67D-15 1.85D-09 XBig12= 6.69D-07 1.16D-04. 12 vectors produced by pass 5 Test12= 6.67D-15 1.85D-09 XBig12= 4.62D-11 7.90D-07. 2 vectors produced by pass 6 Test12= 6.67D-15 1.85D-09 XBig12= 3.90D-15 7.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 262 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.459 -3.375 138.245 -0.003 0.003 44.574 346.660 -4.333 346.058 -0.002 -0.002 67.221 (Enter /mnt/data/applications/G09/g09/l716.exe) PT402.600S Sat Sep 2 17:32:45 2017 -14.06179 -14.05643 -14.04020 -10.00523 -9.97516 -9.97357 -9.96994 -9.96904 -9.95477 -9.95429 -9.95403 -9.95270 -0.95618 -0.85939 -0.83002 -0.79951 -0.74945 -0.72607 -0.65452 -0.62510 -0.60277 -0.53364 -0.52463 -0.49621 -0.46856 -0.44199 -0.42780 -0.42006 -0.41403 -0.36923 -0.36178 -0.34969 -0.34667 -0.32453 -0.32153 -0.29727 -0.28303 -0.27564 -0.25320 -0.21206 -0.13518 -0.10726 -0.07272 -0.03726 -0.02177 0.02707 0.07249 0.08167 0.09380 0.09923 0.10015 0.10058 0.12927 0.14217 0.16144 0.17509 0.18725 0.20844 0.21732 0.22435 0.23234 0.24876 0.25952 0.26466 0.27080 0.28407 0.31026 0.32077 0.32659 0.33739 0.34530 0.34645 0.35740 0.36109 0.36431 0.37102 0.37688 0.39296 0.40643 0.42785 0.43818 0.44164 0.45192 0.47133 0.49355 0.51032 0.53327 0.53875 0.55015 0.56638 0.58754 0.60116 0.60847 0.64218 0.66139 0.67610 0.69987 0.72017 0.76056 0.78615 0.82350 0.84978 0.88253 0.90574 0.93464 0.95504 0.98269 1.04439 1.08989 1.10852 1.13873 1.17493 1.19130 1.24325 1.31218 1.40391 1.42539 1.47012 22.22049 22.45431 22.52593 22.54524 22.57743 22.62165 22.64769 22.67518 22.73465 31.42997 31.47515 31.50583 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N C C C C C C C C C H H H H H -0.052528 -0.039399 -0.005369 0.221900 0.354291 -0.332677 -0.374655 -0.019366 -0.217149 -0.215799 -0.426633 -0.161490 0.266634 0.248746 0.244846 0.244232 0.264415 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N C C C C C C C C C -0.052528 -0.039399 -0.005369 0.221900 0.354291 -0.066043 -0.125908 -0.019366 0.027697 0.028433 -0.162218 -0.161490 0.00000 -3.03897954e+00 -4.45770160e-01 -1.38471613e-05 1.55458639e+02 -3.37497974e+00 1.38244741e+02 -3.17164172e-03 2.61163630e-03 4.45743680e+01 -10.5401 -7.3552 -0.0005 -0.0005 0.0005 9.0488 95.2213 128.3941 163.7520 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 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 95.2192 128.3846 163.7435 192.4149 340.7337 346.3129 433.6601 439.8846 450.4937 483.4125 541.0673 579.0994 602.1653 665.6069 685.7969 771.3807 788.8815 803.5416 870.7677 883.7936 923.3405 952.8885 980.9468 1010.6388 1021.7241 1041.7623 1144.9474 1174.4671 1214.4474 1253.3581 1265.7608 1294.3085 1359.7195 1400.6340 1423.3738 1478.3536 1503.1081 1563.2604 1620.2803 2183.5958 3137.0432 3139.1102 3144.8136 3157.8003 3172.8643 5.4210 9.6920 5.6338 5.6263 5.9657 4.9413 4.2853 9.2407 3.6861 7.6452 8.7208 9.9170 4.7724 4.8795 6.7249 1.3384 7.8152 3.2068 5.4108 1.4053 1.5536 8.7802 1.3870 1.3573 2.4864 5.4934 1.5991 1.2904 2.2534 2.6660 1.7258 3.7474 2.6358 1.9072 10.5931 2.7902 4.5398 6.6816 6.2027 12.6453 1.0870 1.0917 1.0893 1.0959 1.1008 0.0290 0.0941 0.0890 0.1227 0.4081 0.3492 0.4748 1.0535 0.4407 1.0526 1.5042 1.9595 1.0196 1.2737 1.8635 0.4692 2.8656 1.2199 2.4172 0.6467 0.7804 4.6972 0.7864 0.8168 1.5293 3.5126 1.2351 1.0487 1.9582 2.4675 1.6291 3.6988 2.8712 2.2044 12.6447 3.5928 6.0432 9.6204 9.5943 35.5242 6.3024 6.3384 6.3472 6.4387 6.5290 0.0600 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