Gaussian 09 GINC-KIMIK2125 CBGUSER 000051035 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.09259999999995 0 1 AuxInfo=1/0/N:14,12,13,8,11,10,9,6,7,5,3,4,1,2/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:21O1O1O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;;s3s4;;s5s8;s6s9;s7s10;s8;s11s12;s8;s12;s13;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7285.inp" -scrdir="/scratch/" chk=000051035.chk nprocshared=8 mem=31GB #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 000051035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 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 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 6 6 6 7 8 8 8 9 10 11 12 12 13 14 14 14 5 5 7 7 9 10 20 21 11 9 12 14 10 11 13 13 15 16 17 18 19 1.2512 1.2513 1.2524 1.2525 1.4261 1.4169 1.0085 1.008 1.4235 1.395 1.3948 1.4951 1.3949 1.395 1.3949 1.3948 1.0869 1.087 1.0952 1.0952 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 2 10 10 20 3 3 4 9 9 12 5 5 8 6 6 9 7 7 10 8 8 13 11 11 12 8 8 8 17 17 18 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 2 9 9 20 21 21 4 11 11 12 14 14 8 10 10 9 11 11 10 13 13 13 15 15 12 16 16 17 18 19 18 19 19 123.0185 118.4974 118.4841 121.3353 121.7737 116.8909 122.8185 118.5943 118.5872 120.0074 121.4882 118.5044 119.6898 120.3151 119.9951 120.1013 119.9051 119.9936 121.2846 118.7129 120.0025 119.9998 121.0655 118.9347 120.0015 122.3305 117.6679 112.2574 112.2601 109.9527 112.9591 104.3882 104.3853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 20 20 21 21 3 3 4 4 12 12 14 14 9 9 14 14 9 9 9 12 12 12 5 5 8 8 6 6 9 9 7 7 10 10 8 8 15 15 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 8 10 8 10 9 11 9 11 10 13 10 13 5 10 5 10 13 15 13 15 17 18 19 17 18 19 6 11 6 11 7 13 7 13 12 16 12 16 11 16 11 16 -0.0097 -179.9908 179.9634 -0.0177 179.9279 -0.0675 -0.1711 179.8335 -179.9742 -0.0025 -0.0087 179.963 -179.9717 0.0095 0.0181 179.9993 -0.0142 179.9944 179.9957 0.0043 -64.2784 64.2524 179.986 115.7116 -115.7576 -0.0241 -0.0143 179.981 -179.9954 0.0 -0.0381 179.9906 179.9666 -0.0047 -179.972 0.0322 0.0 -179.9957 0.0095 -179.9946 -179.9989 -0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4509 LenP2D= 15872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.12D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00831 0.01347 0.01378 0.01383 0.01468 0.01468 0.01606 0.01902 0.01931 0.01940 0.02156 0.02156 0.02157 0.02157 0.02158 0.06193 0.07289 0.09772 0.11047 0.15329 0.16001 0.16004 0.16006 0.16015 0.16061 0.20846 0.22706 0.23987 0.24652 0.25000 0.25006 0.25036 0.26976 0.32408 0.32902 0.33969 0.34222 0.34274 0.35172 0.35319 0.35899 0.39717 0.41425 0.42147 0.45077 0.45218 0.45976 0.46272 0.46411 0.46780 0.62929 0.69446 0.77978 0.82035 0.83274 0.88733 1.20157 RFO step: Lambda=-5.43246076D-06. 1 2 0.00127444 0.00000088 0.00000394 0.00000386 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 2.43729 2.47956 2.43822 2.47705 2.77456 2.56588 1.94665 1.94462 2.76645 2.70588 2.68256 2.86341 2.76891 2.74080 2.65908 2.64409 2.06551 2.06546 2.08506 2.08506 2.08291 2.10074 2.09298 2.08947 2.03742 2.04456 2.20120 2.12601 2.07082 2.08635 2.05860 2.19317 2.03142 2.08248 2.07355 2.12715 2.14440 2.10838 2.03040 2.13346 2.03226 2.11746 2.12998 2.06868 2.08453 2.10278 2.06136 2.11905 1.95416 1.95419 1.91094 1.83653 1.90298 1.90298 0.00183 -3.13963 3.14110 -0.00037 3.14117 -0.00036 -0.00043 3.14123 -3.14148 0.00003 -0.00009 3.14142 -3.14139 0.00007 0.00025 -3.14147 0.00003 -3.14155 3.14158 -0.00001 -1.02936 1.02848 3.14116 2.11228 -2.11306 -0.00038 -0.00020 3.14133 3.14152 -0.00013 -0.00005 -3.14156 -3.14159 0.00010 -3.14151 0.00004 0.00000 3.14155 -0.00007 3.14156 3.14152 -0.00003 0.00034 0.00045 0.00048 0.00049 0.00061 -0.00003 0.00010 0.00007 0.00062 0.00059 -0.00001 0.00014 0.00070 0.00069 0.00009 0.00000 0.00004 0.00002 -0.00002 -0.00001 0.00019 -0.00034 0.00002 0.00032 0.00002 0.00004 -0.00005 -0.00031 -0.00004 0.00035 -0.00001 0.00024 -0.00023 -0.00009 0.00028 -0.00019 0.00003 -0.00002 -0.00001 0.00049 -0.00034 -0.00015 0.00020 -0.00011 -0.00009 0.00016 -0.00007 -0.00009 -0.00004 -0.00003 -0.00006 0.00000 0.00007 0.00007 -0.00010 -0.00011 0.00012 0.00011 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 -0.00042 0.00046 -0.00053 0.00137 0.00042 -0.00013 -0.00011 0.00139 0.00012 -0.00016 -0.00002 0.00033 0.00039 -0.00033 -0.00008 0.00006 -0.00008 0.00005 0.00006 -0.00035 -0.00032 -0.00015 0.00041 0.00034 0.00046 -0.00081 -0.00064 -0.00009 0.00069 -0.00029 0.00065 -0.00037 0.00006 -0.00045 0.00038 0.00038 0.00023 -0.00060 -0.00010 -0.00025 0.00035 0.00024 -0.00016 -0.00008 -0.00009 -0.00005 0.00014 -0.00019 -0.00019 -0.00038 -0.00066 0.00074 0.00074 -0.00088 -0.00094 0.00086 0.00081 0.00015 0.00015 0.00012 0.00011 -0.00025 -0.00021 0.00037 0.00041 -0.00005 0.00001 -0.00004 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00052 -0.00057 -0.00002 0.00053 -0.00056 -0.00002 0.00004 0.00005 -0.00002 -0.00001 0.00005 0.00002 0.00005 0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00028 0.00099 0.00031 0.00110 -0.00006 -0.00091 0.00036 0.00028 0.00008 0.00091 0.00035 0.00052 0.00085 0.00073 0.00056 0.00023 0.00005 0.00015 -0.00005 -0.00005 0.00080 0.00001 0.00004 -0.00005 -0.00022 -0.00028 0.00050 0.00024 0.00012 -0.00036 -0.00007 0.00003 0.00004 -0.00010 0.00061 -0.00051 -0.00027 -0.00040 0.00067 0.00069 0.00000 -0.00069 0.00030 -0.00016 -0.00014 0.00031 -0.00009 -0.00022 -0.00005 -0.00004 0.00021 0.00039 -0.00026 -0.00026 -0.00101 -0.00111 0.00141 0.00131 0.00014 0.00014 0.00014 0.00015 0.00169 0.00164 -0.00157 -0.00162 -0.00006 0.00004 -0.00005 0.00005 -0.00002 -0.00001 -0.00004 -0.00002 -0.00032 0.00012 -0.00010 -0.00030 0.00013 -0.00008 0.00005 0.00004 -0.00005 -0.00006 0.00001 0.00006 0.00002 0.00007 -0.00001 0.00002 -0.00006 -0.00003 0.00003 0.00000 0.00002 -0.00001 0.00062 0.00057 0.00077 0.00057 0.00132 -0.00049 0.00023 0.00017 0.00146 0.00103 0.00020 0.00051 0.00118 0.00112 0.00023 0.00015 0.00011 0.00007 0.00000 0.00001 0.00045 -0.00029 -0.00009 0.00038 0.00013 0.00018 -0.00031 -0.00039 0.00005 0.00034 -0.00036 0.00069 -0.00033 -0.00003 0.00016 -0.00012 0.00011 -0.00018 0.00007 0.00059 -0.00025 -0.00034 0.00054 -0.00033 -0.00022 0.00021 -0.00014 -0.00007 -0.00025 -0.00023 -0.00017 -0.00027 0.00048 0.00048 -0.00189 -0.00205 0.00227 0.00212 0.00029 0.00029 0.00026 0.00026 0.00144 0.00143 -0.00120 -0.00121 -0.00011 0.00005 -0.00009 0.00007 -0.00003 -0.00002 -0.00005 -0.00004 0.00021 -0.00045 -0.00012 0.00023 -0.00043 -0.00010 0.00009 0.00009 -0.00007 -0.00007 0.00006 0.00007 0.00007 0.00008 -0.00005 -0.00001 -0.00006 -0.00002 0.00003 -0.00001 0.00003 -0.00001 2.43791 2.48013 2.43899 2.47762 2.77588 2.56539 1.94688 1.94479 2.76791 2.70691 2.68275 2.86392 2.77008 2.74192 2.65931 2.64424 2.06562 2.06553 2.08506 2.08507 2.08336 2.10045 2.09289 2.08985 2.03755 2.04474 2.20089 2.12562 2.07087 2.08669 2.05824 2.19386 2.03109 2.08245 2.07371 2.12703 2.14451 2.10820 2.03047 2.13405 2.03201 2.11712 2.13052 2.06835 2.08432 2.10299 2.06122 2.11897 1.95391 1.95395 1.91077 1.83626 1.90346 1.90346 -0.00006 3.14151 -3.13982 0.00175 3.14145 -0.00007 -0.00017 3.14149 -3.14004 0.00146 -0.00129 3.14021 -3.14150 0.00011 0.00016 -3.14140 0.00001 -3.14158 3.14153 -0.00005 -1.02915 1.02803 3.14104 2.11251 -2.11349 -0.00048 -0.00011 3.14142 3.14145 -0.00020 0.00001 -3.14148 -3.14152 0.00017 -3.14156 0.00004 -0.00006 3.14154 -0.00004 3.14155 3.14155 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000697 0.000208 0.005154 0.001274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.874312e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 6 6 6 7 8 8 8 9 10 11 12 12 13 14 14 14 5 5 7 7 9 10 20 21 11 9 12 14 10 11 13 13 15 16 17 18 19 1.2898 1.3121 1.2902 1.3108 1.4682 1.3578 1.0301 1.029 1.4639 1.4319 1.4195 1.5153 1.4652 1.4504 1.4071 1.3992 1.093 1.093 1.1034 1.1034 1.1022 -DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = 0.0007|-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 = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 2 10 10 20 3 3 4 9 9 12 5 5 8 6 6 9 7 7 10 8 8 13 11 11 12 8 8 8 17 17 18 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 2 9 9 20 21 21 4 11 11 12 14 14 8 10 10 9 11 11 10 13 13 13 15 15 12 16 16 17 18 19 18 19 19 120.3634 119.919 119.7176 116.7356 117.1447 126.1197 121.8116 118.6494 119.539 117.9489 125.6595 116.3916 119.3174 118.8057 121.8769 122.8653 120.8013 116.3334 122.2381 116.4401 121.3217 122.0386 118.5264 119.435 120.4805 118.107 121.4125 111.9649 111.9666 109.4887 105.2255 109.0328 109.0329 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 1 1 2 2 20 20 21 21 3 3 4 4 12 12 14 14 9 9 14 14 9 9 9 12 12 12 5 5 8 8 6 6 9 9 7 7 10 10 8 8 15 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 8 10 8 10 9 11 9 11 10 13 10 13 5 10 5 10 13 15 13 15 17 18 19 17 18 19 6 11 6 11 7 13 7 13 12 16 12 16 11 16 11 0.1049 180.1124 -180.0285 -0.021 179.9756 -0.0209 -0.0246 179.979 -179.9936 0.0015 -0.0052 179.9899 -179.9885 0.0038 0.0145 -179.9932 0.002 -179.9977 179.9993 -0.0005 -58.9781 58.9275 179.9753 121.0248 -121.0696 -0.0217 -0.0116 179.9849 179.9961 -0.0074 -0.003 -179.9979 -179.9997 0.0055 -179.9953 0.0026 -0.0001 179.9977 -0.0038 179.9984 179.9959 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09259999999995 AuxInfo=1/0/N:14,12,13,8,11,10,9,6,7,5,3,4,1,2/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:21O1O1O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;;s3s4;;s5s8;s6s9;s7s10;s8;s11s12;s8;s12;s13;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.199396 0.000000 7.020661 6.243531 0.000000 6.256111 4.874577 2.199505 0.000000 1.251184 1.251274 5.998265 5.052737 0.000000 4.076085 2.428332 4.092220 2.457762 2.825390 0.000000 6.000500 5.040742 1.252417 1.252541 4.903471 2.840599 0.000000 2.716265 3.564827 4.922260 4.950221 2.439290 3.712244 4.212878 0.000000 2.302542 2.302459 4.718485 4.142211 1.426054 2.436421 3.727739 1.394956 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13266 0.85888 0.98423 0.92732 0.96853 1.31101 1.05129 0.20842 0.36700 0.37072 1.13258 0.85897 0.97432 0.92686 1.36420 0.91962 1.07044 0.42721 0.17492 0.39080 1.13266 0.85889 0.98500 0.92100 1.10696 1.16180 1.05541 0.29309 0.31878 0.36393 1.13259 0.85897 0.97498 0.92789 1.37162 0.91126 1.06850 0.44635 0.16085 0.38997 1.15950 0.83053 0.89395 0.58750 1.00040 0.98079 0.99560 0.11433 0.09853 0.30127 1.15913 0.83119 0.82564 0.77920 1.07813 0.94045 1.11302 0.26076 0.18106 0.50770 1.15950 0.83054 0.89494 0.58064 1.01779 0.96433 0.99451 0.15612 0.05842 0.30168 1.17441 0.81383 0.77034 0.35371 0.95311 0.92228 0.71217 -0.05861 -0.25709 0.17232 1.17412 0.81388 0.75466 0.32977 0.85028 0.90553 0.91344 -0.06676 -0.03591 0.22475 1.17436 0.81388 0.76788 0.32326 0.95211 0.85882 0.78281 -0.00985 -0.00512 0.17040 1.17414 0.81395 0.75932 0.30380 0.81225 0.94150 0.91071 -0.07845 -0.13078 0.22699 1.17430 0.81405 0.74890 0.54671 0.90966 0.94917 0.79191 0.07470 0.17163 0.24708 1.17439 0.81396 0.76126 0.56291 0.97200 0.93359 0.71189 0.15075 0.10249 0.19782 1.17415 0.81423 0.72685 0.71880 0.88355 0.92551 0.94205 0.12678 0.23125 0.24937 0.51597 0.22129 0.50897 0.19462 0.50711 0.23264 0.50710 0.23269 0.51746 0.25982 0.47873 0.15286 0.47828 0.15098 1.4198 2.9366 -0.0015 3.2618 -104.6707 -73.1742 -78.9805 6.4024 -0.0136 0.0093 -19.0622 12.4342 6.6280 6.4024 -0.0136 0.0093 28.5077 6.9937 0.0010 -10.0773 24.8436 0.0253 -0.9449 -5.2245 -0.0202 0.0223 -2618.4692 -937.1145 -80.3446 30.3023 -0.0680 1.7336 0.0877 0.0084 -0.0016 -568.9181 -354.8833 -198.0616 -0.0204 -0.0628 -9.4729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09259999999995 AuxInfo=1/0/N:14,12,13,8,11,10,9,6,7,5,3,4,1,2/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:21O1O1O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;;s3s4;;s5s8;s6s9;s7s10;s8;s11s12;s8;s12;s13;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.257436 0.000000 7.235271 6.492844 0.000000 6.544972 5.164550 2.272873 0.000000 1.289757 1.312124 6.179330 5.301971 0.000000 4.202531 2.559001 4.214305 2.612705 2.913197 0.000000 6.209851 5.266562 1.290249 1.310799 5.073793 2.927462 0.000000 2.815686 3.695144 5.025892 5.148991 2.502967 3.782063 4.327326 0.000000 2.389187 2.405706 4.846105 4.341817 1.468235 2.479891 3.848583 1.431889 0.000000 3.702328 2.828388 3.704491 2.885164 2.525042 1.357806 2.551854 2.532430 1.465243 0.000000 4.865762 4.274505 2.370459 2.398635 3.823587 2.442140 1.463941 2.866021 2.477077 1.450371 0.000000 4.232902 4.848784 4.111035 4.829266 3.788477 4.228624 3.741545 1.419547 2.443512 2.871014 2.436207 0.000000 5.067844 5.084585 2.712095 3.640247 4.302234 3.726518 2.440810 2.465807 2.834006 2.491068 1.407124 1.399194 0.000000 2.641470 4.346630 6.468802 6.658787 3.034544 5.100642 5.834467 1.515250 2.622209 3.958487 4.376771 2.494659 3.808949 0.000000 4.889397 5.812526 4.731839 5.772832 4.664649 5.321570 4.598366 2.166053 3.431827 3.964019 3.421767 1.093023 2.157684 2.645032 0.000000 6.141576 6.151472 2.311370 3.905164 5.395122 4.590286 2.597140 3.460044 3.926887 3.466222 2.150296 2.178651 1.092993 4.673288 2.506082 0.000000 2.410423 4.289639 7.073944 7.107400 3.036791 5.364297 6.372052 2.182681 2.967495 4.348409 4.926155 3.248624 4.486967 1.103367 3.428026 5.375388 0.000000 2.411527 4.289383 7.074071 7.107251 3.036364 5.363940 6.372072 2.182701 2.967217 4.348187 4.926179 3.248909 4.487198 1.103365 3.428471 5.375716 1.753358 0.000000 3.732299 5.417181 6.635363 7.174218 4.108221 5.925527 6.200899 2.150646 3.498132 4.680272 4.797592 2.524699 3.923875 1.102227 2.196849 4.586083 1.795974 1.795975 0.000000 5.230840 3.527688 3.765159 1.789895 3.942094 1.030125 2.503941 4.572380 3.386888 2.040412 2.584530 4.769942 3.985387 5.974479 5.843623 4.664094 6.283123 6.282925 6.720677 0.000000 3.754392 1.750423 5.241558 3.575467 2.508415 1.029049 3.955925 4.064494 2.641290 2.043903 3.358106 4.797804 4.532592 5.182224 5.876855 5.475180 5.316606 5.315995 6.126600 1.835713 0.000000 1.2286200 0.5071366 0.3597581 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4484 LenP2D= 15695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.05D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -734.550920216536 -734.714540724253 -0.163620507717 -734.880289524432 -0.165748800179 -733.169393722594 1.710895801838 -734.796480250334 -1.627086527740 -735.018864181160 -0.222383930826 -735.025020727468 -0.006156546308 -735.034761778406 -0.009741050938 -735.036057877016 -0.001296098610 -735.036214071745 -0.000156194729 -735.036220940764 -0.000006869019 -735.036330254238 -0.000109313474 -735.036329010378 0.000001243860 -735.036330449370 -0.000001438992 -735.036330541178 -0.000000091808 -735.036330602333 -0.000000061155 -735.036330610383 -0.000000008050 -735.036330610809 -0.000000000426 -735.036330611038 -0.000000000228 -735.036330611056 -0.000000000018 -735.036330611050 0.000000000007 -735.036330611 21 7.332138680107e+02 -3.542115030631e+03 1.163179786373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181836. IVT= 91896 IEndB= 91896 NGot= 4160749568 MDV= 4089429593 LenX= 4089429593 LenY= 4089405436 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.58573581e-01 1.15535003e+00 -5.94093468e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.051134899 0.005873634 -0.000007201 0.008649320 -0.063640068 -0.000017644 -0.038294923 0.035642839 0.000009609 -0.025416175 -0.057578599 0.000008896 -0.014872370 0.023835770 0.000021562 0.001244188 0.025528067 -0.000034376 0.016230267 0.018742267 -0.000029957 0.023667157 0.013572313 -0.000000713 0.003561535 0.015752611 -0.000034789 -0.016880312 -0.096839103 0.000001553 -0.002444292 0.023562947 0.000038039 -0.011245750 0.004119750 -0.000010145 -0.000813155 0.015283932 0.000027816 0.000204497 0.030170083 -0.000039066 0.003557797 0.003053325 -0.000001058 -0.007883255 -0.003380883 -0.000004487 0.007278469 -0.007143634 -0.002401719 0.007258630 -0.007137282 0.002431831 -0.006285550 0.007492622 0.000003745 -0.013955888 0.008943773 -0.000023505 0.015304912 0.004145636 0.000061609 0.096839103 0.021448869 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -735.071491896431 -735.072184492700 -0.000692596269 -735.072169067996 0.000015424704 -735.072182467287 -0.000013399291 -735.072189363583 -0.000006896297 -735.072194003259 -0.000004639676 -735.072239237716 -0.000045234458 -735.072239214792 0.000000022924 -735.072239158169 0.000000056623 -735.072239406858 -0.000000248689 -735.072239426250 -0.000000019392 -735.072239426830 -0.000000000580 -735.072239427497 -0.000000000666 -735.072239427533 -0.000000000037 -735.072239427536 -0.000000000003 -735.072239428 15 7.319594348736e+02 -3.492941505546e+03 1.139410242386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181836. IVT= 91896 IEndB= 91896 NGot= 4160749568 MDV= 4089429593 LenX= 4089429593 LenY= 4089405436 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813036 -18.811908 -18.811269 -18.810765 -14.227873 -14.225477 -14.046362 -10.027170 -10.003550 -9.996544 -9.982240 -9.961370 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0.72913 0.88022 0.91626 0.93938 0.13540 0.21983 0.24139 0.51382 0.23280 0.50463 0.20046 0.50215 0.23569 0.50216 0.23579 0.51366 0.26461 0.46441 0.16615 0.46359 0.16269 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N C C C C C C C H H H H H H H -0.194214 -0.259594 -0.202635 -0.255545 0.024416 -0.638556 0.026337 0.452370 0.137609 0.184936 0.265744 -0.411214 -0.390097 -0.776937 0.253376 0.294913 0.262162 0.262045 0.221733 0.369437 0.373714 0.00000 5.66740019e-01 1.21496568e+00 -1.20618383e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4405 3.0881 -0.0031 3.4076 -106.3390 -73.9396 -80.0258 7.7343 -0.0094 0.0035 -19.5708 12.8285 6.7424 7.7343 -0.0094 0.0035 32.5788 14.6237 -0.0011 -9.7261 31.2849 -0.0397 -1.5187 -4.5516 -0.0062 0.0098 -2790.6994 -997.1011 -81.8479 49.3622 -0.0220 22.6498 0.0098 0.0435 -0.0188 -608.2570 -381.4644 -207.3309 0.0099 -0.0003 -7.2754 0 -735.0722394 6.502E-9 1.65E-4 -14.5504466,9.5376656,5.012781,5.7502989,-0.006989,0.0025956 C01 [X(C7H7N3O4)] 0.56674 1.2149657 -0.0012062 @ 0.000371317 -0.000004424 -0.000101550 0.000196779 -0.000478903 -0.000108320 -0.000420721 0.000254064 0.000007257 -0.000366105 -0.000422546 0.000014335 -0.000066942 0.000134534 0.000287671 0.000047695 0.000170009 -0.000004054 0.000150391 0.000123084 -0.000024448 0.000109846 0.000400383 -0.000011600 0.000060185 -0.000088967 -0.000063218 -0.000015705 -0.000430599 -0.000009885 -0.000068280 0.000220369 0.000011233 -0.000022520 -0.000086586 0.000003704 0.000032266 0.000075174 0.000000825 0.000161165 0.000143575 0.000001870 0.000011349 0.000035504 0.000001658 -0.000013194 0.000021118 -0.000000551 -0.000021069 -0.000050006 -0.000031506 -0.000012235 -0.000053538 0.000029513 -0.000088564 0.000181934 -0.000004105 -0.000078512 -0.000064296 -0.000014976 0.000032856 -0.000079886 0.000016146 190.09259999999995 AuxInfo=1/0/N:14,12,13,8,11,10,9,6,7,5,3,4,1,2/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:21O1O1O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;;s3s4;;s5s8;s6s9;s7s10;s8;s11s12;s8;s12;s13;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000051035 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H7N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.09259999999995 0 1 AuxInfo=1/0/N:14,12,13,8,11,10,9,6,7,5,3,4,1,2/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:21O1O1O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;;s3s4;;s5s8;s6s9;s7s10;s8;s11s12;s8;s12;s13;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8252.inp" -scrdir="/scratch/" chk=000051035-Freq.chk nprocshared=8 mem=31GB #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 000051035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 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 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000511 0.000168 0.005344 0.001530 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.204542e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 886.4995696131 154 364 154 51 51 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09259999999995 AuxInfo=1/0/N:14,12,13,8,11,10,9,6,7,5,3,4,1,2/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:21O1O1O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;;s3s4;;s5s8;s6s9;s7s10;s8;s11s12;s8;s12;s13;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.257437 0.000000 7.235271 6.492844 0.000000 6.544972 5.164550 2.272873 0.000000 1.289757 1.312124 6.179330 5.301971 0.000000 4.202532 2.559002 4.214304 2.612705 2.913198 0.000000 6.209851 5.266563 1.290249 1.310799 5.073794 2.927462 0.000000 2.815687 3.695144 5.025891 5.148990 2.502967 3.782063 4.327326 0.000000 2.389188 2.405707 4.846104 4.341817 1.468236 2.479891 3.848583 1.431889 0.000000 3.702328 2.828389 3.704491 2.885165 2.525042 1.357807 2.551855 2.532429 1.465242 0.000000 4.865763 4.274506 2.370459 2.398634 3.823588 2.442140 1.463941 2.866021 2.477077 1.450371 0.000000 4.232903 4.848784 4.111035 4.829265 3.788477 4.228624 3.741545 1.419547 2.443511 2.871014 2.436207 0.000000 5.067845 5.084586 2.712094 3.640246 4.302235 3.726518 2.440810 2.465807 2.834006 2.491068 1.407123 1.399194 0.000000 2.641471 4.346631 6.468802 6.658787 3.034545 5.100643 5.834468 1.515251 2.622210 3.958487 4.376771 2.494659 3.808949 0.000000 4.889397 5.812526 4.731839 5.772832 4.664650 5.321570 4.598365 2.166053 3.431827 3.964019 3.421766 1.093023 2.157684 2.645032 0.000000 6.141576 6.151473 2.311369 3.905164 5.395122 4.590286 2.597139 3.460044 3.926886 3.466222 2.150296 2.178651 1.092993 4.673288 2.506082 0.000000 2.410422 4.289639 7.073943 7.107399 3.036791 5.364297 6.372052 2.182681 2.967495 4.348408 4.926155 3.248625 4.486968 1.103367 3.428027 5.375388 0.000000 2.411528 4.289383 7.074070 7.107251 3.036364 5.363940 6.372072 2.182701 2.967217 4.348186 4.926179 3.248908 4.487198 1.103365 3.428471 5.375715 1.753358 0.000000 3.732299 5.417181 6.635363 7.174217 4.108221 5.925526 6.200898 2.150646 3.498131 4.680271 4.797592 2.524699 3.923875 1.102226 2.196849 4.586083 1.795975 1.795974 0.000000 5.230840 3.527688 3.765159 1.789896 3.942094 1.030124 2.503942 4.572380 3.386888 2.040413 2.584531 4.769942 3.985387 5.974479 5.843623 4.664094 6.283122 6.282925 6.720677 0.000000 3.754392 1.750423 5.241558 3.575467 2.508415 1.029050 3.955926 4.064494 2.641290 2.043904 3.358107 4.797805 4.532592 5.182225 5.876855 5.475180 5.316606 5.315995 6.126599 1.835713 0.000000 C7H7N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09259999999995 AuxInfo=1/0/N:14,12,13,8,11,10,9,6,7,5,3,4,1,2/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:21O1O1O1O1NNNC3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;;s3s4;;s5s8;s6s9;s7s10;s8;s11s12;s8;s12;s13;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2286199 0.5071366 0.3597581 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= 4851 NPrTT= 25515 LenC2= 4484 LenP2D= 15695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.05D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -734.552938623509 -734.711980810472 -0.159042186963 -734.772981076825 -0.061000266353 -732.427516609287 2.345464467538 -734.751810338374 -2.324293729087 -735.017101995869 -0.265291657495 -735.010664444195 0.006437551673 -735.039862292036 -0.029197847841 -735.069566710777 -0.029704418740 -735.072045222591 -0.002478511814 -735.072177474226 -0.000132251635 -735.072190606528 -0.000013132302 -735.072192260812 -0.000001654284 -735.072235254494 -0.000042993683 -735.072235222426 0.000000032069 -735.072235307933 -0.000000085507 -735.072235317176 -0.000000009243 -735.072235452433 -0.000000135257 -735.072235453257 -0.000000000824 -735.072235453405 -0.000000000148 -735.072235453498 -0.000000000093 -735.072235453511 -0.000000000013 -735.072235454 22 7.319594318639e+02 -3.492941470205e+03 1.139410233275e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182088. IVT= 92148 IEndB= 92148 NGot= 4160749568 MDV= 4089429341 LenX= 4089429341 LenY= 4089405184 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749200 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096368. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.96D-15 1.52D-09 XBig12= 1.10D+03 2.90D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.96D-15 1.52D-09 XBig12= 6.89D+02 5.11D+00. 63 vectors produced by pass 2 Test12= 7.96D-15 1.52D-09 XBig12= 1.54D+00 1.37D-01. 63 vectors produced by pass 3 Test12= 7.96D-15 1.52D-09 XBig12= 2.07D-03 5.63D-03. 56 vectors produced by pass 4 Test12= 7.96D-15 1.52D-09 XBig12= 3.23D-07 7.67D-05. 16 vectors produced by pass 5 Test12= 7.96D-15 1.52D-09 XBig12= 4.49D-11 1.10D-06. 2 vectors produced by pass 6 Test12= 7.96D-15 1.52D-09 XBig12= 1.26D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 326 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.368 -2.282 145.689 -0.001 -0.011 47.802 503.707 -4.693 408.128 0.031 -0.074 71.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT626S 2017-05-16T07:28:18.000+02:00 -18.81304 -18.81191 -18.81127 -18.81076 -14.22787 -14.22548 -14.04636 -10.02717 -10.00355 -9.99654 -9.98224 -9.96137 -9.94581 -9.91968 -1.12183 -1.11998 -0.96480 -0.96304 -0.90002 -0.83051 -0.79066 -0.74861 -0.70096 -0.66899 -0.62325 -0.59096 -0.57738 -0.51189 -0.50707 -0.50311 -0.48962 -0.48674 -0.48001 -0.46782 -0.45450 -0.44190 -0.42475 -0.40355 -0.38084 -0.38077 -0.37572 -0.35997 -0.32291 -0.28182 -0.28130 -0.27905 -0.27830 -0.26768 -0.25621 -0.24723 -0.23328 -0.15718 -0.14138 -0.06549 -0.06192 0.02407 0.05139 0.05971 0.07398 0.08036 0.09060 0.11080 0.12348 0.13327 0.13781 0.15064 0.15423 0.15535 0.16733 0.18439 0.20302 0.21696 0.22186 0.23451 0.24323 0.24671 0.26450 0.27656 0.29516 0.29924 0.32303 0.32885 0.33022 0.33921 0.34827 0.35262 0.36545 0.37311 0.37493 0.38369 0.40796 0.43620 0.46166 0.46466 0.48159 0.48176 0.51746 0.53302 0.54273 0.55493 0.57008 0.57497 0.59380 0.59785 0.62230 0.64695 0.65925 0.67239 0.68365 0.71159 0.71383 0.71931 0.72474 0.80256 0.81992 0.84618 0.87335 0.89787 0.92249 0.93015 0.93921 0.97805 0.98202 1.05338 1.06709 1.07461 1.07896 1.12529 1.15270 1.18158 1.20235 1.30102 1.33408 1.37083 1.40514 1.45212 1.56100 1.59193 1.71231 1.75453 22.21707 22.53437 22.54188 22.59809 22.62801 22.63684 22.72764 31.31272 31.34913 31.46951 41.43946 41.44940 41.53349 41.55045 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N C C C C C C C H H H H H H H -0.194213 -0.259589 -0.202637 -0.255543 0.024413 -0.638550 0.026337 0.452370 0.137577 0.184937 0.265771 -0.411202 -0.390110 -0.776935 0.253374 0.294912 0.262163 0.262046 0.221734 0.369437 0.373709 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N N N C C C C C C C -0.194213 -0.259589 -0.202637 -0.255543 0.024413 0.104596 0.026337 0.452370 0.137577 0.184937 0.265771 -0.157828 -0.095198 -0.030992 0.00000 -5.81382219e-01 1.20802525e+00 1.20651570e-03 1.94368488e+02 -2.28193061e+00 1.45688828e+02 -6.52856346e-04 -1.06375381e-02 4.78024240e+01 -41.3868 -14.9391 -11.6773 -5.1496 0.0004 0.0010 0.0011 55.8028 92.1647 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 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