Gaussian 09 GINC-KIMIK2152 CBGUSER 000110486 EM64L-G09RevD.01 9-Aug-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 174.09319999999997 1 1 AuxInfo=1/0/N:13,12,11,10,8,9,7,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2,11.1,12.1/rA:19OO1O1NN2N1C3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s5;s1;s4;s5s7;s8s9;s7;s8s11;s1;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13697.inp" -scrdir="/scratch/" chk=000110486.chk nprocshared=12 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 000110486 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 14 12 12 12 12 12 12 12 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 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 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 (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 4 5 5 7 7 8 8 9 10 11 11 12 13 13 13 7 13 4 4 8 6 9 9 11 10 12 10 14 12 15 16 17 18 19 1.3623 1.4262 1.2548 1.2548 1.4201 1.0912 1.3811 1.3948 1.3949 1.3949 1.3948 1.3949 1.0876 1.3949 1.0867 1.087 1.0946 1.0945 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 2 2 3 1 1 9 4 4 10 5 5 7 8 8 9 7 7 12 8 8 11 1 1 1 17 17 18 1 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 3 8 8 9 11 11 10 12 12 7 10 10 9 14 14 12 15 15 11 16 16 17 18 19 18 19 19 117.0315 122.0354 118.9785 118.9861 120.6646 119.3356 119.9998 120.014 119.9879 119.9981 120.5426 119.4533 120.0041 119.9973 121.5569 118.4458 119.996 120.384 119.6199 120.0046 122.0337 117.9617 110.4387 110.7466 108.257 110.0576 108.6448 108.6313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 6 6 5 5 9 9 13 13 -1 -2 180.0069 estimate D2E/DX2|estimate D2E/DX2 180.02 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 13 13 7 7 7 2 2 3 3 1 1 11 11 1 1 9 9 4 4 12 12 4 4 10 10 5 5 7 7 7 7 15 15 1 1 1 1 1 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 7 7 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 12 9 11 17 18 19 10 12 10 12 5 10 5 10 12 15 12 15 9 14 9 14 11 16 11 16 8 14 8 14 8 16 8 16 90.0092 -89.9883 62.4672 -59.7108 -178.7036 179.9775 0.0071 -0.0453 179.9843 -0.0635 -179.9695 179.9339 0.0279 179.9696 -0.0549 -0.0279 179.9477 -179.9708 0.0386 -0.0004 -179.991 179.9708 -0.0103 0.0004 -179.9807 -179.9208 0.0701 -0.0138 179.9771 0.0138 179.9956 -179.962 0.0198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 114 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3777 LenP2D= 13447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.51D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01259 0.01425 0.01558 0.01943 0.02116 0.02150 0.02155 0.02156 0.02157 0.02177 0.02207 0.02582 0.06397 0.09008 0.09667 0.10370 0.10880 0.13954 0.15103 0.15987 0.16018 0.16117 0.16685 0.21886 0.22386 0.24088 0.24833 0.24988 0.25045 0.25147 0.25894 0.26457 0.29531 0.34304 0.34430 0.34545 0.35115 0.35163 0.35173 0.42068 0.42401 0.42729 0.45774 0.46443 0.46778 0.47452 0.49269 0.53147 0.75834 0.81495 1.55368 RFO step: Lambda=-8.32225041D-06 EMin= 1.25939678D-02 1 2 3 0.00237671 0.00000509 0.00000000 0.00000339 0.00000064 0.00000064 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 A30 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 2.56308 2.82929 2.42506 2.42617 2.83443 2.18897 2.58977 2.73991 2.68186 2.63244 2.68854 2.69373 2.06938 2.65202 2.06469 2.06910 2.08366 2.08346 2.07285 2.10229 2.20557 2.03680 2.04082 2.01255 2.21947 2.05116 2.06512 2.08228 2.13579 2.04862 2.09126 2.14330 2.03693 2.10456 2.14170 2.09810 2.09575 2.08933 2.10109 2.06904 2.11306 1.91366 1.91515 1.81563 1.95292 1.93130 1.93032 3.11869 3.14398 3.13488 -0.00499 1.08626 -1.06529 -3.13089 -3.14015 0.00165 0.00099 -3.14040 0.00026 -3.14100 3.14030 -0.00096 3.14052 -0.00140 0.00069 -3.14123 -3.14138 0.00055 0.00001 -3.14125 3.14113 -0.00180 -0.00025 3.14000 -3.14064 0.00061 0.00061 -3.14132 -0.00012 -3.14034 -3.14139 0.00158 -0.00041 -0.00083 0.00024 0.00035 -0.00052 0.00041 -0.00022 0.00008 -0.00008 -0.00009 0.00010 0.00001 -0.00004 -0.00008 0.00001 -0.00003 0.00002 0.00009 0.00001 -0.00011 -0.00020 0.00005 0.00015 -0.00006 -0.00005 0.00011 0.00005 -0.00002 -0.00002 -0.00003 0.00011 -0.00008 0.00002 -0.00006 0.00004 -0.00010 0.00000 0.00009 0.00007 -0.00009 0.00002 0.00001 -0.00016 0.00015 -0.00002 -0.00004 0.00006 -0.00024 -0.00023 0.00012 0.00003 -0.00009 0.00004 -0.00004 -0.00003 -0.00002 0.00002 0.00003 -0.00004 -0.00005 0.00004 0.00003 0.00006 0.00004 -0.00003 -0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00000 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00003 -0.00001 -0.00011 0.00019 0.00003 0.00003 0.00020 0.00015 -0.00005 0.00009 0.00006 -0.00001 0.00003 0.00003 -0.00001 -0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00007 0.00002 -0.00001 0.00000 -0.00021 0.00021 0.00000 -0.00005 -0.00006 0.00011 -0.00007 0.00005 0.00002 -0.00009 -0.00001 0.00010 -0.00001 0.00000 0.00001 -0.00003 -0.00008 0.00011 0.00009 -0.00017 -0.00012 0.00004 0.00003 0.00012 -0.00031 -0.00017 0.00162 0.00140 0.00008 0.00008 0.00010 0.00032 0.00034 -0.00034 -0.00032 -0.00016 -0.00019 0.00003 0.00000 0.00022 0.00021 0.00000 -0.00001 -0.00003 -0.00002 -0.00005 -0.00004 0.00004 0.00003 0.00006 0.00005 -0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00068 -0.00303 0.00046 0.00060 -0.00224 -0.00015 -0.00044 -0.00002 -0.00026 -0.00003 0.00022 -0.00007 -0.00014 -0.00010 0.00004 -0.00011 0.00009 0.00034 0.00005 -0.00040 -0.00090 0.00031 0.00059 0.00005 -0.00050 0.00045 0.00027 0.00010 -0.00037 -0.00008 0.00039 -0.00031 0.00026 -0.00044 0.00018 -0.00041 -0.00011 0.00052 0.00038 -0.00045 0.00007 0.00020 -0.00031 0.00159 -0.00089 -0.00034 -0.00007 -0.00371 -0.00222 0.00353 0.00109 -0.00362 -0.00243 -0.00306 -0.00081 -0.00055 -0.00017 0.00010 -0.00041 -0.00073 0.00179 0.00147 0.00090 0.00030 -0.00159 -0.00220 0.00016 -0.00038 -0.00011 -0.00065 -0.00032 0.00150 -0.00005 0.00177 -0.00095 -0.00039 -0.00063 -0.00007 0.00094 -0.00092 0.00154 -0.00032 -0.00079 -0.00284 0.00049 0.00064 -0.00204 0.00000 -0.00048 0.00007 -0.00020 -0.00005 0.00025 -0.00004 -0.00014 -0.00015 0.00005 -0.00011 0.00007 0.00033 0.00003 -0.00034 -0.00088 0.00030 0.00058 -0.00016 -0.00029 0.00045 0.00022 0.00004 -0.00027 -0.00014 0.00044 -0.00029 0.00018 -0.00045 0.00028 -0.00042 -0.00011 0.00053 0.00035 -0.00053 0.00018 0.00028 -0.00047 0.00147 -0.00085 -0.00031 0.00004 -0.00401 -0.00239 0.00515 0.00249 -0.00354 -0.00235 -0.00297 -0.00049 -0.00021 -0.00051 -0.00023 -0.00057 -0.00092 0.00182 0.00148 0.00113 0.00050 -0.00159 -0.00221 0.00013 -0.00041 -0.00016 -0.00069 -0.00028 0.00153 0.00001 0.00182 -0.00096 -0.00041 -0.00061 -0.00006 0.00090 -0.00095 0.00153 -0.00033 2.56228 2.82644 2.42555 2.42681 2.83239 2.18897 2.58928 2.73998 2.68166 2.63240 2.68878 2.69369 2.06924 2.65187 2.06473 2.06899 2.08373 2.08378 2.07289 2.10195 2.20469 2.03710 2.04140 2.01239 2.21918 2.05162 2.06535 2.08232 2.13552 2.04848 2.09170 2.14301 2.03710 2.10411 2.14197 2.09768 2.09565 2.08986 2.10144 2.06851 2.11323 1.91394 1.91467 1.81710 1.95207 1.93099 1.93036 3.11468 3.14159 3.14003 -0.00250 1.08272 -1.06764 -3.13386 -3.14063 0.00144 0.00049 -3.14062 -0.00031 3.14127 -3.14106 0.00052 -3.14154 -0.00089 -0.00090 3.13974 -3.14124 0.00014 -0.00015 3.14124 3.14085 -0.00027 -0.00024 -3.14136 3.14158 0.00020 0.00000 -3.14138 0.00079 -3.14129 -3.13986 0.00125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000825 0.000153 0.007916 0.002378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.284416e-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 4 5 5 7 7 8 8 9 10 11 11 12 13 13 13 7 13 4 4 8 6 9 9 11 10 12 10 14 12 15 16 17 18 19 1.3563 1.4972 1.2833 1.2839 1.4999 1.1584 1.3704 1.4499 1.4192 1.393 1.4227 1.4255 1.0951 1.4034 1.0926 1.0949 1.1026 1.1025 1.0969 -DE/DX = -0.0004|-DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 2 2 3 1 1 9 4 4 10 5 5 7 8 8 9 7 7 12 8 8 11 1 1 1 17 17 18 1 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 3 8 8 9 11 11 10 12 12 7 10 10 9 14 14 12 15 15 11 16 16 17 18 19 18 19 19 120.4522 126.3697 116.7 116.9302 115.3108 127.1662 117.5229 118.3227 119.3057 122.3716 117.3774 119.8204 122.8022 116.7072 120.5826 122.7101 120.2124 120.0777 119.71 120.3836 118.5471 121.0692 109.6444 109.7297 104.0281 111.8941 110.6555 110.599 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A29 6 5 9 13 -1 178.6881 -DE/DX|=|-0.0002 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 13 13 7 7 7 2 2 3 3 1 1 11 11 1 1 9 9 4 4 12 12 4 4 10 10 5 5 7 7 7 7 15 1 1 1 1 1 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 7 7 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 9 11 17 18 19 10 12 10 12 5 10 5 10 12 15 12 15 9 14 9 14 11 16 11 16 8 14 8 14 8 16 8 179.6153 -0.2859 62.2378 -61.0364 -179.3868 -179.9172 0.0945 0.0569 -179.9314 0.015 180.034 -180.0739 -0.0548 -180.0615 -0.08 0.0392 180.0207 -179.9875 0.0314 0.0004 180.0194 179.9734 -0.1032 -0.0145 -180.0911 180.0543 0.035 0.0349 -179.9845 -0.0066 -179.9281 -179.9882 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.09319999999997 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13216 0.85958 0.93241 0.89129 1.01247 1.36227 1.11036 0.17066 0.44274 0.32330 1.13274 0.85878 0.99458 0.92773 1.15766 1.11554 1.02537 0.30424 0.27822 0.34009 1.13272 0.85880 0.99240 0.92722 1.34618 0.93259 1.02512 0.41088 0.18204 0.34155 1.15949 0.83053 0.89652 0.57640 1.01084 0.97329 0.99808 0.15983 0.05942 0.30083 1.15950 0.83038 0.90307 0.48794 1.01608 1.02281 0.99196 0.14398 0.11109 0.26947 1.16068 0.82911 0.98790 0.86647 0.87193 0.90519 0.84491 0.09764 0.09778 0.12852 1.17442 0.81383 0.78560 0.27642 0.83765 0.93027 0.78426 -0.02251 0.01584 0.16061 1.17428 0.81396 0.77477 0.30058 0.82773 0.95146 0.84552 -0.08405 -0.28045 0.19830 1.17415 0.81401 0.76455 0.23881 0.88043 0.84186 0.94906 -0.11889 -0.09741 0.21918 1.17434 0.81394 0.75926 0.61105 0.89563 0.99939 0.73412 0.13406 0.19010 0.17063 1.17434 0.81402 0.75878 0.55769 0.91639 0.96397 0.75788 -0.03077 0.13376 0.20454 1.17443 0.81394 0.76933 0.58359 0.96696 0.95590 0.67949 0.13722 0.09173 0.16273 1.17429 0.81431 0.75129 0.69203 0.93201 0.97879 0.75286 0.18326 0.17198 0.08319 0.49920 0.16194 0.50372 0.17895 0.50116 0.16102 0.51407 0.22796 0.51876 0.26356 0.50906 0.20057 -7.8266 -0.1097 -1.2030 7.9193 -63.1432 -53.1069 -69.3678 -4.3828 6.8854 2.1546 -1.2706 8.7657 -7.4951 -4.3828 6.8854 2.1546 -107.5608 -0.3381 3.9388 -19.8838 -10.5747 -14.6589 1.5490 5.9043 1.4381 -8.1081 -2234.6980 -665.7337 -115.1186 11.8677 60.3525 -44.3601 -4.0285 -16.7318 -1.9382 -479.9602 -371.1715 -145.3557 29.3174 7.5854 -9.7359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09319999999997 AuxInfo=1/0/N:13,12,11,10,8,9,7,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2,11.1,12.1/rA:19OO1O1NN2N1C3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s5;s1;s4;s5s7;s8s9;s7;s8s11;s1;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.382168 0.000000 6.356209 2.291106 0.000000 5.686342 1.283287 1.283874 0.000000 2.659977 6.004052 5.029831 4.903245 0.000000 3.332549 7.094060 5.926058 5.946630 1.158354 0.000000 1.356322 5.033054 5.062022 4.336858 2.409931 3.435047 0.000000 4.186649 2.371983 2.375377 1.499918 3.659355 4.778259 2.837119 0.000000 2.371351 4.771337 4.167397 3.776793 1.370445 2.528634 1.449897 2.399448 0.000000 3.705175 3.622611 2.743510 2.484529 2.419290 3.475087 2.524570 1.393029 1.425462 0.000000 2.485840 4.177782 4.826615 3.815928 3.689625 4.784545 1.419178 2.452212 2.453156 2.878570 0.000000 3.732590 2.774499 3.661361 2.522474 4.166397 5.323946 2.447039 1.422713 2.796330 2.467158 1.403390 0.000000 1.497194 7.149311 7.504503 6.667675 4.153589 4.745672 2.477816 5.195261 3.774557 4.997684 2.976790 4.377991 0.000000 4.588651 3.959303 2.403596 2.688447 2.711957 3.529815 3.526355 2.166093 2.217700 1.095070 3.973490 3.457270 5.964024 0.000000 2.789433 4.821993 5.787338 4.685523 4.584830 5.613523 2.182206 3.440292 3.454136 3.970935 1.092586 2.164049 2.687137 5.065717 0.000000 4.653389 2.416678 3.973703 2.702381 5.260881 6.418635 3.446776 2.170669 3.890585 3.437772 2.180447 1.094919 5.068104 4.331717 2.509970 0.000000 2.137133 7.061900 7.600910 6.690397 4.668349 5.331240 2.800680 5.272734 4.142938 5.240169 2.980775 4.329900 1.102625 6.242511 2.507697 4.896733 0.000000 2.138135 7.046900 7.588254 6.676760 4.664404 5.330585 2.793941 5.260028 4.135617 5.229904 2.969317 4.316545 1.102518 6.232586 2.496954 4.882037 1.827006 0.000000 2.059360 8.175997 8.375824 7.620202 4.491404 4.833117 3.315555 6.128301 4.426265 5.760201 4.027434 5.417712 1.096906 6.643782 3.783571 6.150176 1.808940 1.808235 0.000000 1.4163759 0.5001330 0.3705301 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3761 LenP2D= 13291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.31D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -658.663168548508 -656.903428153277 1.759740395231 -656.254272901356 0.649155251922 -658.699326473489 -2.445053572134 -658.890822846680 -0.191496373190 -658.965156758917 -0.074333912238 -658.959249737596 0.005907021321 -658.977292157588 -0.018042419992 -659.005716177550 -0.028424019962 -659.006056957567 -0.000340780017 -659.006151344349 -0.000094386782 -659.006155169769 -0.000003825420 -659.006157830469 -0.000002660700 -659.006097024398 0.000060806070 -659.006095584852 0.000001439546 -659.006097079692 -0.000001494840 -659.006096960164 0.000000119528 -659.006097289205 -0.000000329041 -659.006097335743 -0.000000046538 -659.006097337513 -0.000000001770 -659.006097337568 -0.000000000054 -659.006097337564 0.000000000004 -659.006097338 22 6.572638832357e+02 -3.027418243973e+03 9.596730048335e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53090449. IVT= 81636 IEndB= 81636 NGot= 2818572288 MDV= 2766943872 LenX= 2766943872 LenY= 2766923267 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.07922977e+00 -4.31492306e-02 -4.73293358e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.000841807 0.010691143 0.031694188 0.019503056 -0.042732778 0.002110872 -0.000344104 0.048980467 -0.003948439 0.022707055 0.006876039 -0.002028916 0.116176951 -0.129232062 0.002745098 -0.118649750 0.129370397 -0.001644281 -0.023103133 -0.032832322 0.001272506 -0.035568233 0.003055876 0.001975973 0.003598227 0.013915659 0.000097909 0.017431984 0.023360579 -0.002314146 0.006783367 -0.001961749 0.000161058 -0.000134840 -0.021157376 0.002714774 -0.019938546 -0.010201972 -0.023924557 0.008853223 0.003623789 -0.000421181 -0.005184933 -0.002594166 0.001073618 0.008041255 0.000551100 -0.000620050 0.001981331 -0.005013726 -0.005119554 -0.000586480 0.005672923 -0.007587470 -0.002408234 -0.000371820 0.003762595 0.129370397 0.035841849 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -659.050739835435 -659.052284606636 -0.001544771202 -659.052245593575 0.000039013061 -659.052301535930 -0.000055942355 -659.052296784450 0.000004751480 -659.052303633823 -0.000006849373 -659.052307255209 -0.000003621386 -659.052330262620 -0.000023007411 -659.052330286505 -0.000000023885 -659.052330304013 -0.000000017508 -659.052330343250 -0.000000039237 -659.052330368258 -0.000000025008 -659.052330369544 -0.000000001286 -659.052330369875 -0.000000000331 -659.052330369905 -0.000000000030 -659.052330369908 -0.000000000003 -659.052330370 16 6.561841095604e+02 -2.993446938602e+03 9.437351535782e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53090449. IVT= 81636 IEndB= 81636 NGot= 2818572288 MDV= 2766943872 LenX= 2766943872 LenY= 2766923267 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= 10153 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 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 -19.012341 -18.949218 -18.947782 -14.380714 -14.360365 -14.357657 -10.207353 -10.201172 -10.152601 -10.142873 -10.128476 -10.123762 -10.119751 -1.283749 -1.260805 -1.193239 -1.108529 -1.042324 -0.977312 -0.916448 -0.860522 -0.851122 -0.793263 -0.761484 -0.699253 -0.678889 -0.674229 -0.673247 -0.639103 -0.626264 -0.619057 -0.617787 -0.604960 -0.603398 -0.582926 -0.571442 -0.560376 -0.545073 -0.533402 -0.491705 -0.484904 -0.457991 -0.415815 -0.411405 -0.400634 -0.385574 -0.332067 -0.331845 -0.287471 -0.234964 -0.210606 -0.152704 -0.129635 -0.099984 -0.084815 -0.064251 -0.058080 -0.036898 -0.029039 -0.017683 -0.002570 0.004368 0.012825 0.028112 0.050235 0.057971 0.061601 0.068482 0.089922 0.103641 0.109028 0.120107 0.133739 0.145731 0.150533 0.157396 0.163717 0.173717 0.189283 0.201424 0.204400 0.207218 0.213595 0.215517 0.252764 0.265982 0.270029 0.275846 0.315550 0.329833 0.338676 0.357890 0.379500 0.395296 0.409571 0.429229 0.434283 0.448127 0.477129 0.484448 0.513657 0.539843 0.567003 0.591656 0.602779 0.626746 0.628595 0.675939 0.699552 0.736952 0.754105 0.775894 0.784274 0.799183 0.868575 0.893648 0.896689 0.929751 0.942245 0.973161 1.057234 1.107257 1.130931 1.164593 1.220143 1.249432 1.406105 1.581068 1.620402 22.023357 22.315876 22.338721 22.369820 22.414330 22.476837 22.549353 31.018562 31.190841 31.284506 41.299273 41.343144 41.414203 29.115776 29.116278 29.116348 22.039569 22.046561 22.047689 15.956042 15.954333 15.954197 15.953589 15.954324 15.957895 15.953955 2.483961 2.507945 2.562744 2.812950 1.844654 1.736784 1.817466 1.804671 1.813325 1.958723 1.507019 2.010635 1.707856 1.615794 1.615020 2.255194 1.775816 1.667840 2.113666 1.414724 1.407766 2.323166 1.780599 1.552174 1.169960 1.471902 1.521304 2.041269 1.313539 1.891197 2.411815 2.419773 2.594250 2.368386 2.035332 2.429887 1.778571 2.248404 2.265352 2.609551 2.085507 2.759228 1.685119 1.540219 1.654656 2.047624 1.332918 1.966356 2.490762 1.206378 1.719798 1.924986 1.127080 2.341299 2.127248 1.186046 1.771787 1.531708 1.608048 1.364130 1.691553 1.544008 1.380002 1.779252 2.383861 2.334657 1.820704 1.527507 2.463505 1.776746 1.423610 1.825827 2.399074 1.665521 1.736665 1.482754 2.632778 2.384933 1.960192 2.458646 2.526553 2.621934 2.217095 2.035781 2.348061 2.854750 2.356099 2.523838 2.630555 2.226083 2.841364 2.310864 2.838803 2.687989 2.343221 2.825054 2.801051 2.826992 2.504336 2.776732 2.857257 2.853657 2.508945 2.739525 3.064958 2.804942 2.814419 2.941264 2.686112 3.412887 3.788732 3.979362 2.971339 4.856355 5.366962 5.358981 57.412722 57.407981 57.394208 57.405366 57.393653 57.397548 57.383197 80.069831 80.067105 80.063904 105.851369 105.841305 105.837777 6.561841095604D+02 PT1353.500S Wed Aug 9 21:54:54 2017 Mulliken charges: 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 H H H H H H -0.237254 -0.134957 -0.149499 0.034774 0.063720 0.209877 0.243626 0.477894 0.334260 -0.482516 -0.250616 -0.335322 -0.534012 0.338859 0.317333 0.337811 0.257972 0.217683 0.290366 1.00000 -14.35766 -10.20735 -10.20117 -10.15260 -10.14287 -10.12848 -10.12376 -10.11975 -1.28375 -1.26081 -1.19324 -1.10853 -1.04232 -0.97731 -0.91645 -0.86052 -0.85112 -0.79326 -0.76148 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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 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 -19.01234 -18.94922 -18.94778 -14.38071 -14.36037 -14.35766 -10.20735 -10.20117 -10.15260 -10.14287 -10.12848 -10.12376 -10.11975 -1.28375 -1.26081 -1.19324 -1.10853 -1.04232 -0.97731 -0.91645 -0.86052 -0.85112 -0.79326 -0.76148 -0.69925 -0.67889 -0.67423 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13231 0.85937 0.94710 0.89418 1.02272 1.16153 1.24872 0.19590 0.32371 0.43965 1.13281 0.85873 0.99943 0.93311 1.22098 1.02068 1.02939 0.34716 0.25075 0.34912 1.13280 0.85875 0.99799 0.93263 1.32592 0.92646 1.02213 0.40824 0.20189 0.34545 1.15964 0.83049 0.89501 0.63260 0.98886 0.95226 0.97470 0.17683 0.05291 0.29714 1.15955 0.83047 0.89944 0.54274 0.99438 1.00705 0.98671 0.15278 0.10049 0.28782 1.16084 0.82907 1.00077 0.89208 0.81553 0.87469 0.86557 0.10884 0.11059 0.16298 1.17448 0.81390 0.78843 0.30116 0.80665 0.93041 0.78442 -0.01523 0.02727 0.16289 1.17439 0.81399 0.77031 0.36935 0.79563 0.93835 0.84113 -0.07900 -0.27356 0.19742 1.17420 0.81410 0.75890 0.31719 0.88766 0.81011 0.94058 -0.13358 -0.09392 0.21020 1.17439 0.81398 0.76085 0.61526 0.88555 0.98526 0.73667 0.13012 0.17215 0.17230 1.17431 0.81412 0.75202 0.54851 0.90957 0.93705 0.79335 -0.02754 0.10375 0.23742 1.17447 0.81394 0.76700 0.60622 0.95014 0.94496 0.68540 0.12070 0.09141 0.16198 1.17440 0.81424 0.75668 0.71724 0.91224 0.72838 0.98022 0.18229 0.08375 0.16547 0.49275 0.16412 0.50525 0.19220 0.49706 0.17721 0.50682 0.22870 0.50694 0.22921 0.50633 0.20296 Mulliken charges: 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 H H H H H H -0.225182 -0.142157 -0.152239 0.039570 0.038568 0.179041 0.225624 0.451977 0.314557 -0.446520 -0.242558 -0.316226 -0.514907 0.343131 0.302550 0.325731 0.264480 0.263853 0.290708 1.00000 -3.31646742e+00 -4.75198725e-01 -4.32097685e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.4296 -1.2078 -1.0983 8.5862 -60.1118 -49.6213 -69.5806 4.6845 2.1329 4.2575 -0.3406 10.1499 -9.8094 4.6845 2.1329 4.2575 -125.9526 -17.0235 11.1608 -35.0999 -38.3042 -12.3581 -1.7259 -4.2710 -1.6928 -9.4933 -2255.7233 -767.3332 -109.9145 92.6270 -50.2348 -5.1544 -54.9648 -75.3535 -72.2207 -468.5669 -382.6825 -157.5695 -6.4794 -18.4682 -1.7047 0 -659.0523304 6.314E-9 2.649E-4 -0.2531997,7.5462283,-7.2930286,3.4827906,1.5857531,3.1653297 C01 [X(C7H6N3O3)] -3.3295505 -0.5819998 -0.3382664 @ 0.000069759 -0.000656766 -0.000231783 0.000221007 -0.000145184 0.000016542 0.000248739 0.000271680 0.000092691 -0.000979906 -0.000180110 -0.000174645 0.000500658 -0.000422152 0.000187307 -0.000341071 0.000259288 -0.000093073 -0.000229409 -0.000129760 -0.000228844 0.000598557 0.000214555 0.000137639 -0.000223741 0.000307964 0.000044980 -0.000011639 -0.000103693 -0.000024700 0.000009871 -0.000081088 0.000023092 -0.000200551 -0.000033274 -0.000120034 0.000235107 0.000808460 0.000314347 0.000029679 -0.000061086 0.000000846 -0.000047952 -0.000000486 0.000013213 0.000018927 0.000047558 0.000076668 0.000020888 -0.000033317 -0.000016589 0.000115817 0.000007860 -0.000064240 -0.000034742 -0.000070447 0.000046583 174.09319999999997 AuxInfo=1/0/N:13,12,11,10,8,9,7,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2,11.1,12.1/rA:19OO1O1NN2N1C3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s5;s1;s4;s5s7;s8s9;s7;s8s11;s1;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000110486 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H6N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.09319999999997 1 1 AuxInfo=1/0/N:13,12,11,10,8,9,7,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2,11.1,12.1/rA:19OO1O1NN2N1C3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s5;s1;s4;s5s7;s8s9;s7;s8s11;s1;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29823.inp" -scrdir="/scratch/" chk=000110486-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 000110486 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 14 12 12 12 12 12 12 12 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 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 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 (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| 0.000967 0.000273 0.020844 0.005031 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.230468e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 734.4753588777 142 336 142 46 46 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09319999999997 AuxInfo=1/0/N:13,12,11,10,8,9,7,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2,11.1,12.1/rA:19OO1O1NN2N1C3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s5;s1;s4;s5s7;s8s9;s7;s8s11;s1;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.382168 0.000000 6.356208 2.291106 0.000000 5.686342 1.283287 1.283874 0.000000 2.659977 6.004053 5.029830 4.903245 0.000000 3.332549 7.094061 5.926058 5.946630 1.158354 0.000000 1.356322 5.033055 5.062021 4.336857 2.409930 3.435047 0.000000 4.186648 2.371984 2.375377 1.499919 3.659355 4.778259 2.837118 0.000000 2.371351 4.771338 4.167397 3.776793 1.370445 2.528634 1.449897 2.399448 0.000000 3.705175 3.622612 2.743510 2.484530 2.419290 3.475087 2.524570 1.393029 1.425462 0.000000 2.485840 4.177783 4.826614 3.815928 3.689625 4.784545 1.419178 2.452212 2.453156 2.878569 0.000000 3.732590 2.774500 3.661361 2.522475 4.166397 5.323946 2.447039 1.422713 2.796330 2.467158 1.403390 0.000000 1.497194 7.149312 7.504503 6.667675 4.153589 4.745673 2.477817 5.195261 3.774557 4.997684 2.976790 4.377991 0.000000 4.588651 3.959303 2.403595 2.688447 2.711957 3.529815 3.526355 2.166093 2.217700 1.095070 3.973490 3.457270 5.964024 0.000000 2.789432 4.821993 5.787337 4.685523 4.584830 5.613523 2.182206 3.440291 3.454136 3.970935 1.092586 2.164049 2.687137 5.065717 0.000000 4.653388 2.416678 3.973703 2.702381 5.260881 6.418635 3.446776 2.170669 3.890585 3.437772 2.180447 1.094919 5.068105 4.331717 2.509971 0.000000 2.137133 7.061901 7.600910 6.690397 4.668349 5.331241 2.800681 5.272734 4.142938 5.240169 2.980776 4.329900 1.102626 6.242511 2.507698 4.896734 0.000000 2.138134 7.046900 7.588253 6.676760 4.664404 5.330585 2.793941 5.260027 4.135617 5.229903 2.969317 4.316545 1.102517 6.232585 2.496954 4.882037 1.827006 0.000000 2.059360 8.175997 8.375823 7.620201 4.491404 4.833117 3.315555 6.128300 4.426265 5.760200 4.027433 5.417711 1.096906 6.643781 3.783570 6.150177 1.808941 1.808235 0.000000 C7H6N3O3(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.09319999999997 AuxInfo=1/0/N:13,12,11,10,8,9,7,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2,11.1,12.1/rA:19OO1O1NN2N1C3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s5;s1;s4;s5s7;s8s9;s7;s8s11;s1;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 1.4163759 0.5001330 0.3705301 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= 4095 NPrTT= 21612 LenC2= 3761 LenP2D= 13291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.31D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -658.701332540139 -658.486047440766 0.215285099373 -656.843079755333 1.642967685433 -658.744629764487 -1.901550009154 -658.725573301904 0.019056462582 -659.021885037194 -0.296311735289 -658.997941403314 0.023943633880 -658.982242712359 0.015698690955 -659.049297636937 -0.067054924577 -659.052020043312 -0.002722406375 -659.052242987289 -0.000222943977 -659.052264091023 -0.000021103734 -659.052266228318 -0.000002137294 -659.052330997395 -0.000064769077 -659.052327411080 0.000003586315 -659.052331145301 -0.000003734222 -659.052330502944 0.000000642357 -659.052331559445 -0.000001056501 -659.052331602390 -0.000000042946 -659.052331609842 -0.000000007451 -659.052331609936 -0.000000000095 -659.052331609969 -0.000000000032 -659.052331609979 -0.000000000011 -659.052331610 23 6.561842259127e+02 -2.993447295697e+03 9.437353792967e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090113. IVT= 81300 IEndB= 81300 NGot= 2818572288 MDV= 2766944208 LenX= 2766944208 LenY= 2766923603 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014663. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.36D-15 1.67D-09 XBig12= 6.93D+02 1.72D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.36D-15 1.67D-09 XBig12= 7.01D+02 7.12D+00. 57 vectors produced by pass 2 Test12= 7.36D-15 1.67D-09 XBig12= 1.45D+00 1.48D-01. 57 vectors produced by pass 3 Test12= 7.36D-15 1.67D-09 XBig12= 1.03D-03 5.50D-03. 52 vectors produced by pass 4 Test12= 7.36D-15 1.67D-09 XBig12= 2.08D-07 6.13D-05. 16 vectors produced by pass 5 Test12= 7.36D-15 1.67D-09 XBig12= 3.11D-11 5.58D-07. 2 vectors produced by pass 6 Test12= 7.36D-15 1.67D-09 XBig12= 6.29D-15 8.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 298 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.546 15.812 140.617 -0.027 0.027 43.486 378.775 103.487 439.009 -0.139 0.060 63.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT486.700S Wed Aug 9 21:59:30 2017 -19.01233 -18.94921 -18.94778 -14.38071 -14.36036 -14.35766 -10.20735 -10.20117 -10.15260 -10.14287 -10.12847 -10.12376 -10.11975 -1.28375 -1.26080 -1.19323 -1.10853 -1.04232 -0.97731 -0.91645 -0.86052 -0.85112 -0.79326 -0.76148 -0.69925 -0.67889 -0.67423 -0.67324 -0.63910 -0.62626 -0.61905 -0.61779 -0.60496 -0.60340 -0.58292 -0.57144 -0.56037 -0.54507 -0.53340 -0.49170 -0.48490 -0.45799 -0.41581 -0.41140 -0.40063 -0.38557 -0.33207 -0.33185 -0.28747 -0.23496 -0.21061 -0.15270 -0.12963 -0.09998 -0.08481 -0.06424 -0.05807 -0.03688 -0.02904 -0.01767 -0.00256 0.00438 0.01284 0.02812 0.05024 0.05799 0.06161 0.06849 0.08996 0.10368 0.10905 0.12013 0.13377 0.14579 0.15055 0.15741 0.16373 0.17373 0.18931 0.20148 0.20445 0.20721 0.21365 0.21556 0.25276 0.26598 0.27007 0.27584 0.31556 0.32983 0.33870 0.35788 0.37950 0.39531 0.40955 0.42922 0.43427 0.44810 0.47713 0.48446 0.51364 0.53985 0.56698 0.59165 0.60277 0.62676 0.62856 0.67595 0.69955 0.73694 0.75411 0.77589 0.78429 0.79915 0.86863 0.89366 0.89668 0.92977 0.94225 0.97319 1.05724 1.10730 1.13094 1.16460 1.22018 1.24943 1.40613 1.58109 1.62041 22.02336 22.31588 22.33872 22.36983 22.41433 22.47684 22.54936 31.01856 31.19085 31.28451 41.29928 41.34315 41.41421 1-A. Mulliken charges: 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 H H H H H H -0.225185 -0.142169 -0.152256 0.039541 0.038564 0.179033 0.225574 0.451982 0.314572 -0.446519 -0.242403 -0.316203 -0.514888 0.343136 0.302531 0.325669 0.264477 0.263851 0.290693 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N N C C C C C C C -0.225185 -0.142169 -0.152256 0.039541 0.038564 0.179033 0.225574 0.451982 0.314572 -0.103383 0.060128 0.009466 0.304133 1.00000 3.36628293e+00 -4.55170872e-01 3.22039070e-03 1.70546207e+02 1.58121423e+01 1.40617031e+02 -2.72293435e-02 2.69655334e-02 4.34861963e+01 -1.9951 -0.0008 -0.0005 -0.0004 5.2010 5.8683 56.2287 80.6207 120.4431 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 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 56.2152 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