Gaussian 09 GINC-KIMIK2019 CBGUSER 000232524 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.09049999999996 0 1 AuxInfo=1/0/N:9,10,7,8,12,6,5,11,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1/rA:19OO1O1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s5;s5;s6s7;s6s8;s1s2s6;s3s4;s7;s8;s9;s10;s4;s12;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16217.inp" -scrdir="/scratch/" chk=000232524.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 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 (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 4 4 5 5 6 6 6 7 7 8 8 9 10 12 11 19 11 12 5 12 17 7 8 9 10 11 9 13 10 14 15 16 18 1.382 0.9947 1.2118 1.2104 1.4255 1.418 1.0236 1.4153 1.4076 1.4073 1.4054 1.4699 1.3897 1.0874 1.3915 1.0968 1.0951 1.0955 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 12 4 4 7 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 1 1 2 3 3 4 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 12 17 17 7 8 8 10 11 11 9 13 13 10 14 14 7 15 15 8 16 16 2 6 6 4 18 18 111.9802 126.5349 115.6303 117.8348 117.3335 122.2936 120.3729 119.9493 118.3622 121.6885 119.5136 120.8866 119.5998 119.5376 120.3924 120.07 120.2544 119.3338 120.4117 120.3721 119.4213 120.2066 118.7709 111.7903 129.4388 123.1287 124.393 112.4783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 12 12 17 17 5 5 17 17 4 4 8 8 4 4 7 7 10 10 11 11 9 9 11 11 9 9 10 10 5 5 13 13 5 5 14 14 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 5 5 5 5 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 2 6 7 8 7 8 3 18 3 18 9 13 9 13 10 14 10 14 7 15 7 15 8 16 8 16 1 2 1 2 6 15 6 15 6 16 6 16 0.0022 179.9969 179.9851 -0.0169 -0.0103 179.9877 -0.0024 -179.9959 179.9929 -0.0006 179.9966 -0.0037 -0.0014 179.9983 -179.9964 0.0042 0.0016 -179.9978 0.0011 -179.9996 -179.9983 0.001 -0.0009 179.9999 179.9984 -0.0008 179.999 -0.007 -0.0004 179.9936 0.0001 -179.9992 -179.9996 0.0011 -0.0004 179.9988 179.999 -0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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= 3741 NPrTT= 19579 LenC2= 3460 LenP2D= 12365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.53D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01164 0.01354 0.01402 0.01404 0.01453 0.01457 0.01731 0.01790 0.01930 0.01956 0.02035 0.02049 0.02089 0.02104 0.02131 0.02137 0.13644 0.16000 0.16000 0.16000 0.16017 0.16029 0.16229 0.21950 0.22160 0.22925 0.23248 0.24126 0.24462 0.24985 0.25527 0.32968 0.33171 0.34180 0.34222 0.34548 0.35094 0.35404 0.40387 0.40646 0.41665 0.43604 0.43765 0.44401 0.45696 0.47678 0.48093 0.48560 0.49853 0.83376 0.99057 RFO step: Lambda=-5.58876238D-06. 1 2 3 0.00189926 0.00000487 0.00000000 0.00000469 0.00000218 0.00000218 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 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 2.65929 1.87938 2.37444 2.37620 2.68383 2.63657 1.93536 2.69210 2.68875 2.68395 2.68065 2.80367 2.64976 2.07428 2.65907 2.06198 2.06860 2.06648 2.10699 1.89512 2.25032 2.02117 2.01169 2.05097 2.14005 2.09216 2.08335 2.06209 2.13775 2.09901 2.09334 2.09083 2.08226 2.08714 2.11379 2.09766 2.07374 2.11179 2.11193 2.07822 2.09304 2.11990 1.96557 2.19771 2.20402 2.14444 1.93473 -0.00023 -3.14136 -3.14159 0.00002 -0.00005 3.14155 0.00078 3.14089 -3.14075 -0.00064 -3.14159 0.00000 -0.00001 3.14158 3.14159 0.00001 0.00001 -3.14157 -0.00001 -3.14159 3.14158 0.00000 0.00001 3.14159 -3.14158 0.00000 3.14135 0.00025 -0.00025 -3.14135 0.00001 3.14159 -3.14158 0.00000 -0.00001 -3.14159 3.14156 -0.00001 -0.00093 -0.00007 -0.00022 0.00055 0.00013 -0.00033 0.00008 -0.00025 0.00000 -0.00021 -0.00008 -0.00077 -0.00004 -0.00017 -0.00019 0.00001 -0.00002 -0.00002 -0.00043 -0.00015 -0.00018 -0.00014 0.00032 -0.00009 -0.00004 0.00013 0.00010 0.00014 -0.00024 -0.00007 0.00000 0.00007 -0.00008 -0.00011 0.00020 -0.00004 -0.00008 0.00011 -0.00004 -0.00005 0.00009 -0.00022 0.00004 0.00018 -0.00002 -0.00029 0.00031 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00005 -0.00006 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 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00056 0.00022 -0.00001 0.00034 0.00024 -0.00034 -0.00001 -0.00037 0.00017 -0.00024 -0.00035 -0.00068 -0.00037 -0.00013 -0.00034 -0.00008 -0.00004 0.00011 -0.00030 -0.00034 0.00113 -0.00043 -0.00071 -0.00054 0.00055 -0.00001 0.00022 0.00006 -0.00028 0.00008 -0.00013 0.00005 -0.00008 -0.00014 0.00023 -0.00013 -0.00006 0.00020 -0.00007 0.00003 0.00005 -0.00110 0.00062 0.00048 0.00038 -0.00141 0.00104 -0.00004 0.00004 0.00002 0.00002 0.00000 0.00001 0.00012 -0.00012 0.00014 -0.00010 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 -0.00004 0.00005 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00169 -0.00025 0.00014 0.00087 0.00006 -0.00104 0.00022 -0.00038 -0.00002 -0.00028 0.00011 -0.00201 0.00019 -0.00039 -0.00017 0.00009 -0.00005 -0.00012 -0.00121 -0.00119 -0.00168 -0.00069 0.00237 0.00009 -0.00077 0.00068 0.00035 0.00057 -0.00091 -0.00037 -0.00005 0.00042 -0.00040 -0.00095 0.00135 -0.00014 -0.00058 0.00072 -0.00012 -0.00039 0.00051 -0.00028 0.00000 0.00028 -0.00033 -0.00135 0.00170 0.00112 -0.00120 -0.00022 -0.00028 0.00017 0.00011 -0.00460 0.00440 -0.00500 0.00401 -0.00005 -0.00004 0.00001 0.00001 0.00004 -0.00003 -0.00002 -0.00009 0.00005 0.00001 0.00007 0.00002 -0.00006 0.00002 -0.00008 0.00000 0.00121 -0.00124 0.00123 -0.00122 -0.00003 0.00002 -0.00003 0.00002 0.00005 -0.00003 0.00012 0.00004 -0.00225 -0.00003 0.00013 0.00121 0.00031 -0.00138 0.00021 -0.00075 0.00014 -0.00053 -0.00025 -0.00268 -0.00018 -0.00052 -0.00051 0.00001 -0.00009 -0.00002 -0.00152 -0.00152 -0.00055 -0.00111 0.00167 -0.00045 -0.00022 0.00067 0.00057 0.00062 -0.00119 -0.00030 -0.00018 0.00048 -0.00048 -0.00109 0.00157 -0.00027 -0.00065 0.00092 -0.00019 -0.00037 0.00056 -0.00138 0.00062 0.00076 0.00003 -0.00278 0.00272 0.00108 -0.00116 -0.00020 -0.00026 0.00018 0.00012 -0.00448 0.00429 -0.00486 0.00391 -0.00004 -0.00004 0.00001 0.00002 0.00003 -0.00003 -0.00003 -0.00009 0.00005 0.00000 0.00006 0.00002 -0.00006 0.00002 -0.00008 0.00000 0.00117 -0.00119 0.00119 -0.00117 -0.00002 0.00002 -0.00003 0.00002 0.00005 -0.00003 0.00012 0.00004 2.65704 1.87935 2.37457 2.37741 2.68414 2.63519 1.93557 2.69136 2.68889 2.68342 2.68040 2.80099 2.64958 2.07376 2.65856 2.06199 2.06851 2.06647 2.10547 1.89359 2.24977 2.02006 2.01336 2.05052 2.13983 2.09284 2.08392 2.06271 2.13656 2.09872 2.09316 2.09131 2.08177 2.08605 2.11536 2.09739 2.07309 2.11271 2.11174 2.07785 2.09359 2.11853 1.96619 2.19847 2.20405 2.14166 1.93745 0.00085 3.14067 3.14139 -0.00025 0.00012 -3.14152 -0.00370 -3.13801 3.13757 0.00326 3.14156 -0.00004 0.00001 -3.14159 -3.14156 -0.00002 -0.00002 3.14153 0.00004 -3.14158 -3.14155 0.00002 -0.00005 -3.14158 3.14153 0.00000 -3.14066 -0.00094 0.00094 3.14066 -0.00002 -3.14158 3.14158 0.00001 0.00004 3.14157 -3.14151 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000935 0.000187 0.005845 0.001901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.010547e-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 4 4 5 5 6 6 6 7 7 8 8 9 10 12 11 19 11 12 5 12 17 7 8 9 10 11 9 13 10 14 15 16 18 1.4072 0.9945 1.2565 1.2574 1.4202 1.3952 1.0241 1.4246 1.4228 1.4203 1.4185 1.4836 1.4022 1.0977 1.4071 1.0912 1.0947 1.0935 1.115 -DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004 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 11 5 5 12 4 4 7 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 1 1 2 3 3 4 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 12 17 17 7 8 8 10 11 11 9 13 13 10 14 14 7 15 15 8 16 16 2 6 6 4 18 18 108.5821 128.9341 115.8045 115.2614 117.5118 122.616 119.8722 119.3673 118.1489 122.4839 120.2645 119.9395 119.796 119.3046 119.5842 121.1112 120.1869 118.8165 120.9966 121.0046 119.0732 119.9222 121.4616 112.6189 125.9195 126.281 122.8672 110.8518 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003 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 19 19 12 12 17 17 5 5 17 17 4 4 8 8 4 4 7 7 10 10 11 11 9 9 11 11 9 9 10 10 5 5 13 13 5 5 14 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 11 11 5 5 5 5 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 2 6 7 8 7 8 3 18 3 18 9 13 9 13 10 14 10 14 7 15 7 15 8 16 8 16 1 2 1 2 6 15 6 15 6 16 6 -0.013 180.0136 180.0003 0.001 -0.0031 -180.0024 0.0448 -180.0401 180.0482 -0.0367 180.0003 0.0001 -0.0003 -180.0005 -180.0003 0.0008 0.0003 180.0015 -0.0006 -179.9998 -180.001 -0.0002 0.0006 -180.0002 180.001 0.0002 -180.0138 0.0142 -0.0143 180.0137 0.0004 -180.0004 180.0006 -0.0002 -0.0005 180.0003 -180.0016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 0 158.09049999999996 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129 130 131 132 133 134 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13229 0.85947 0.94711 0.88094 1.09044 1.10870 1.27025 0.31345 0.32521 0.52322 1.13244 0.85924 0.97127 0.83580 1.16944 1.21571 1.02804 0.29035 0.35833 0.36953 1.13245 0.85926 0.97378 0.84087 1.32500 1.08218 1.00242 0.42621 0.19757 0.36636 1.15919 0.83109 0.82691 0.74621 0.96650 0.98480 1.15380 0.10822 0.16342 0.48687 1.17442 0.81406 0.77073 0.30341 0.81423 0.96072 0.79239 -0.08414 -0.21451 0.19515 1.17428 0.81398 0.75438 0.42129 0.89030 0.93336 0.81886 -0.07346 -0.23373 0.23879 1.17430 0.81410 0.74792 0.53823 0.92611 0.92320 0.79754 0.11031 0.13119 0.26029 1.17431 0.81405 0.74997 0.54850 0.94982 0.92622 0.76692 0.05961 0.09861 0.23478 1.17438 0.81400 0.75496 0.55186 0.94027 0.94111 0.73652 0.10227 0.12291 0.21367 1.17439 0.81394 0.75419 0.58179 0.93133 0.95750 0.72578 0.01255 0.16595 0.21605 1.17455 0.81385 0.80887 0.18358 0.94602 0.79751 0.74137 0.14489 0.10985 0.16864 1.17452 0.81425 0.80005 0.36768 0.92418 0.86707 0.73460 0.13626 0.08852 0.15818 0.51838 0.25003 0.50213 0.18637 0.51095 0.21942 0.50974 0.20936 0.49572 0.20164 0.51472 0.30033 0.47058 0.14590 2.1621 2.4972 -0.0013 3.3031 -66.2513 -63.5417 -71.2084 21.0509 -0.0057 -0.0013 0.7492 3.4588 -4.2079 21.0509 -0.0057 -0.0013 21.0034 15.4439 0.0368 -6.6440 5.3819 -0.0053 -3.3537 -2.3156 0.0050 0.0007 -2455.1074 -476.1008 -70.7455 375.3229 -0.0723 24.9543 0.0209 0.0162 0.0367 -510.1540 -453.1010 -107.4446 0.0079 -0.0154 -12.1315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:9,10,7,8,12,6,5,11,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1/rA:19OO1O1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s5;s5;s6s7;s6s8;s1s2s6;s3s4;s7;s8;s9;s10;s4;s12;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.324831 0.000000 7.056862 7.832041 0.000000 6.453271 6.518055 2.367287 0.000000 5.054403 5.136377 3.033166 1.420224 0.000000 2.405713 2.442790 5.390847 4.253420 2.834333 0.000000 4.852313 4.301532 4.432300 2.432226 1.424600 2.446651 0.000000 4.195650 4.899853 2.956363 2.493961 1.422825 2.459391 2.464353 0.000000 3.711010 2.900315 5.428656 3.724735 2.451357 1.420284 1.402194 2.840049 0.000000 2.788585 3.714628 4.313468 3.761630 2.442185 1.418539 2.821101 1.407121 2.450618 0.000000 1.407236 1.256500 6.788307 5.735631 4.317388 1.483638 3.785966 3.832012 2.491301 2.544413 0.000000 7.254889 7.650035 1.257432 1.395212 2.540497 5.272036 3.774826 3.066012 4.980906 4.468809 6.742535 0.000000 5.830196 4.964813 4.933067 2.646505 2.189796 3.440712 1.097660 3.458657 2.168095 3.918760 4.658634 4.038605 0.000000 4.844391 5.861988 2.238368 2.738234 2.178991 3.452761 3.450431 1.091151 3.931132 2.181115 4.722416 2.773275 4.356583 0.000000 4.054153 2.567251 6.469429 4.609003 3.450652 2.171234 2.178383 3.934536 1.094658 3.436286 2.670752 5.931292 2.511411 5.025664 0.000000 2.423282 4.018134 4.754757 4.657763 3.436108 2.171550 3.914561 2.170466 3.437313 1.093535 2.762600 5.155649 5.012220 2.516437 4.331379 0.000000 7.085122 6.837671 3.224994 1.024146 2.081399 4.761806 2.547097 3.380653 3.945914 4.523436 6.210508 2.053060 2.311536 3.746072 4.650065 5.497950 0.000000 8.317795 8.571461 2.084708 2.072975 3.437344 6.249838 4.486757 4.149318 5.797710 5.541502 7.731505 1.114971 4.505522 3.885456 6.664450 6.262765 2.232143 0.000000 0.994525 2.383455 8.050903 7.407256 5.998190 3.257637 5.683057 5.185869 4.444145 3.778900 1.965032 8.240797 6.604673 5.835472 4.593742 3.387834 8.001030 9.297345 0.000000 2.7192084 0.4431685 0.3810638 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= 130 130 130 130 131 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 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= 3741 NPrTT= 19579 LenC2= 3452 LenP2D= 12288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.00D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 130 130 130 130 130 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -588.508045875343 -588.378660123584 0.129385751760 -588.684333967331 -0.305673843747 -588.726079661528 -0.041745694197 -588.764470391163 -0.038390729635 -588.767604150313 -0.003133759150 -588.767920308809 -0.000316158496 -588.767962009832 -0.000041701023 -588.767968511076 -0.000006501245 -588.767969610786 -0.000001099710 -588.767904522254 0.000065088533 -588.767904598869 -0.000000076615 -588.767904590621 0.000000008248 -588.767904628609 -0.000000037988 -588.767904633779 -0.000000005170 -588.767904634003 -0.000000000224 -588.767904634017 -0.000000000014 -588.767904634015 0.000000000002 -588.767904634 18 5.866221842907e+02 -2.655869849552e+03 8.412242633983e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.50626683e-01 9.82477367e-01 -5.23817522e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.002071693 -0.030963874 -0.000001899 -0.042991410 0.057614249 -0.000003436 0.001734986 -0.070205050 0.000022471 0.006114438 -0.003792446 0.000000771 0.015916189 0.008289585 -0.000003934 -0.005742555 0.001858321 -0.000003941 0.002460741 0.000368364 -0.000000159 0.008826251 -0.015864679 0.000002018 -0.007597943 0.008502858 -0.000001178 -0.005571245 -0.008357407 0.000000031 0.027596129 -0.036814496 0.000011344 -0.012633418 0.067662330 -0.000014188 0.003455775 0.005540396 -0.000001170 -0.002622970 0.005107584 -0.000000637 -0.000883224 -0.000821462 0.000000510 0.000242287 0.002040577 0.000000051 0.002510329 -0.000594108 -0.000000143 0.004812519 0.005425952 -0.000005854 0.002301430 0.005003304 -0.000000656 0.070205050 0.018288588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -588.777993519957 -588.778168431751 -0.000174911794 -588.778068841321 0.000099590429 -588.778188942786 -0.000120101465 -588.778194236404 -0.000005293618 -588.778157965083 0.000036271322 -588.778157771114 0.000000193969 -588.778158075970 -0.000000304856 -588.778158085927 -0.000000009956 -588.778158105555 -0.000000019629 -588.778158106509 -0.000000000954 -588.778158106510 -0.000000000001 -588.778158106529 -0.000000000018 -588.778158107 13 5.860640725893e+02 -2.639067726147e+03 8.330872330851e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 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 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 -18.810745 -18.765323 -18.765296 -14.069891 -10.038819 -10.022548 -9.981308 -9.934770 -9.931935 -9.929584 -9.926306 -9.920068 -1.014891 -0.974320 -0.934435 -0.889876 -0.796613 -0.716906 -0.699305 -0.635947 -0.586895 -0.575367 -0.531929 -0.517819 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2.890319 2.811346 2.907418 3.037728 2.813484 2.762205 2.853745 2.969886 2.612752 2.748737 2.827687 3.666155 3.163747 4.837434 4.821737 5.185758 57.411843 57.395757 57.406464 57.406473 57.403781 57.390222 57.398669 57.381983 80.073122 105.853823 105.849462 105.841412 5.860640725893D+02 PT369.300S 2017-12-20T03:29:08.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C C C H H H H H H H -0.451081 -0.230141 -0.206102 -0.427011 0.473523 0.261949 -0.423189 -0.322794 -0.351956 -0.333481 0.110868 -0.065317 0.231594 0.311503 0.269629 0.280897 0.302640 0.184951 0.383517 0.00000 -10.02255 -9.98131 -9.93477 -9.93193 -9.92958 -9.92631 -9.92007 -1.01489 -0.97432 -0.93444 -0.88988 -0.79661 -0.71691 -0.69931 -0.63595 -0.58689 -0.57537 -0.53193 -0.51782 -0.48576 -0.46216 -0.42395 -0.41399 -0.40388 -0.40142 -0.39647 -0.39423 -0.37633 -0.36243 -0.34293 -0.34014 -0.31997 -0.29192 -0.27529 -0.24792 -0.23596 -0.22744 -0.22110 -0.09822 -0.05683 -0.04947 0.00815 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-0.08924 -0.02285 0.00000 -0.00002 0.00000 -0.02392 -0.00768 -0.00001 0.00000 -0.00002 0.00005 -0.00036 0.17015 1.30247 -0.24441 -0.00089 0.00062 0.17178 -0.50685 -0.47886 -0.42870 -0.26781 0.32245 -0.10763 0.41418 -0.28522 -0.00052 -0.00214 0.09363 -0.33843 0.52221 -0.15291 0.00071 0.32375 0.00065 0.51609 0.02378 0.20153 -0.00032 0.06486 0.26643 -0.00054 -0.03757 -0.13037 -0.23769 -0.02624 0.28980 -0.58809 0.00047 0.21586 -0.04094 -0.00962 -0.00014 0.04965 0.09472 0.04260 0.08970 0.15031 -0.00006 -0.01369 -0.52181 0.00031 -0.31839 -0.10428 -0.42516 -0.35793 -1.57355 0.48221 0.08000 0.12838 -0.12922 0.37547 -0.00884 0.88987 -0.03565 0.95526 -0.37581 -0.47388 -0.24730 0.17078 0.24393 -0.09943 -0.15438 0.08064 -0.13388 0.02654 0.32869 -0.02938 -0.00535 0.06493 -0.00893 -0.05132 -0.04953 0.01317 0.02210 -0.00860 -0.01205 0.00174 -0.00310 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13236 0.85938 0.95252 0.89314 1.07779 1.09597 1.27091 0.30070 0.33693 0.52165 1.13254 0.85916 0.97546 0.85698 1.18030 1.16840 1.02495 0.32546 0.34926 0.38221 1.13255 0.85919 0.97701 0.86333 1.32471 1.04243 1.00225 0.44632 0.21182 0.37835 1.15918 0.83110 0.82898 0.73205 0.97391 0.98961 1.15082 0.09689 0.16308 0.47714 1.17443 0.81410 0.77004 0.31320 0.81225 0.95588 0.79102 -0.08902 -0.21516 0.19684 1.17432 0.81401 0.75384 0.43840 0.88295 0.92653 0.81236 -0.08701 -0.22206 0.24098 1.17433 0.81411 0.74723 0.55209 0.92032 0.91653 0.79391 0.10896 0.12372 0.26273 1.17435 0.81407 0.75099 0.55440 0.94221 0.92004 0.76466 0.07283 0.09998 0.23615 1.17441 0.81402 0.75575 0.56058 0.93542 0.93731 0.73101 0.09477 0.11985 0.21337 1.17441 0.81397 0.75460 0.58626 0.92267 0.95471 0.72405 0.01400 0.15734 0.22014 1.17464 0.81388 0.80689 0.23433 0.92863 0.78532 0.72582 0.14109 0.09953 0.18004 1.17455 0.81430 0.79723 0.37080 0.90928 0.86744 0.72843 0.14601 0.08498 0.17020 0.51414 0.26090 0.50507 0.18631 0.50991 0.21685 0.51076 0.21279 0.49533 0.19647 0.51089 0.31495 0.47248 0.14280 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 C C C C C C C C H H H H H H H -0.441374 -0.254722 -0.237968 -0.402747 0.476410 0.265691 -0.413947 -0.329663 -0.336490 -0.322145 0.109836 -0.063231 0.224962 0.308620 0.273235 0.276444 0.308205 0.174158 0.384724 0.00000 6.37341775e-01 1.07659861e+00 1.66234581e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6200 2.7364 0.0004 3.1800 -69.0803 -64.0877 -71.6150 22.7470 -0.0009 -0.0034 -0.8193 4.1733 -3.3540 22.7470 -0.0009 -0.0034 -2.0525 17.3500 0.0351 -5.0322 12.6553 0.0133 -3.6015 -1.6679 0.0090 -0.0166 -2607.2197 -485.4310 -71.5837 422.0335 -0.0107 25.2192 0.0046 0.0208 0.0255 -537.8532 -470.7717 -108.7319 -0.0126 0.0132 -10.5062 0 -588.7781581 6.653E-9 2.904E-4 -0.609135,3.1027535,-2.4936185,16.9118652,-0.0006434,-0.0025304 C01 [X(C8H7N1O3)] 0.6373418 1.0765986 0.0001662 @ 0.000134180 0.000825971 0.000016259 0.000031278 -0.000282177 0.000021738 0.000099653 -0.000544470 0.000062032 0.000627695 -0.000209370 0.000033086 -0.000411231 0.000065897 0.000004436 -0.000585511 0.000196511 0.000015782 0.000231602 0.000048415 -0.000002195 -0.000245092 -0.000187590 0.000000662 0.000041119 -0.000123775 0.000001993 0.000085772 0.000022899 0.000003128 0.000551116 -0.000620294 -0.000057528 -0.000168739 0.001180228 -0.000159626 -0.000032267 -0.000170741 0.000000195 0.000126018 0.000091528 -0.000002896 -0.000058773 -0.000078990 -0.000000113 -0.000049721 0.000036567 -0.000000005 -0.000217621 0.000135135 0.000008912 -0.000224865 -0.000458341 0.000053433 0.000065388 0.000072597 0.000000707 158.09049999999996 AuxInfo=1/0/N:9,10,7,8,12,6,5,11,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1/rA:19OO1O1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s5;s5;s6s7;s6s8;s1s2s6;s3s4;s7;s8;s9;s10;s4;s12;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000232524 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H7NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:9,10,7,8,12,6,5,11,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1/rA:19OO1O1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s5;s5;s6s7;s6s8;s1s2s6;s3s4;s7;s8;s9;s10;s4;s12;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16567.inp" -scrdir="/scratch/" chk=000232524-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 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 (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| 0.001182 0.000293 0.005615 0.001693 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.897845e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 631.1382398585 134 316 134 43 43 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 0 158.09049999999996 AuxInfo=1/0/N:9,10,7,8,12,6,5,11,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1/rA:19OO1O1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s5;s5;s6s7;s6s8;s1s2s6;s3s4;s7;s8;s9;s10;s4;s12;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.324832 0.000000 7.056863 7.832041 0.000000 6.453272 6.518056 2.367288 0.000000 5.054403 5.136377 3.033167 1.420225 0.000000 2.405713 2.442791 5.390847 4.253421 2.834332 0.000000 4.852313 4.301532 4.432301 2.432227 1.424600 2.446651 0.000000 4.195650 4.899853 2.956364 2.493962 1.422825 2.459391 2.464353 0.000000 3.711011 2.900316 5.428656 3.724735 2.451356 1.420284 1.402193 2.840049 0.000000 2.788586 3.714628 4.313468 3.761630 2.442185 1.418539 2.821100 1.407120 2.450618 0.000000 1.407236 1.256501 6.788307 5.735631 4.317388 1.483638 3.785966 3.832011 2.491301 2.544412 0.000000 7.254889 7.650036 1.257432 1.395212 2.540497 5.272036 3.774827 3.066013 4.980906 4.468808 6.742535 0.000000 5.830197 4.964813 4.933068 2.646505 2.189796 3.440711 1.097660 3.458658 2.168094 3.918759 4.658634 4.038605 0.000000 4.844391 5.861987 2.238368 2.738234 2.178991 3.452760 3.450430 1.091150 3.931132 2.181115 4.722415 2.773275 4.356583 0.000000 4.054153 2.567250 6.469429 4.609003 3.450652 2.171233 2.178383 3.934536 1.094657 3.436286 2.670751 5.931292 2.511410 5.025664 0.000000 2.423282 4.018135 4.754757 4.657764 3.436108 2.171551 3.914562 2.170466 3.437314 1.093536 2.762600 5.155649 5.012220 2.516437 4.331379 0.000000 7.085122 6.837671 3.224994 1.024145 2.081398 4.761806 2.547097 3.380653 3.945913 4.523436 6.210507 2.053059 2.311536 3.746071 4.650065 5.497950 0.000000 8.317795 8.571461 2.084708 2.072975 3.437344 6.249838 4.486757 4.149318 5.797709 5.541501 7.731504 1.114970 4.505522 3.885455 6.664450 6.262765 2.232143 0.000000 0.994524 2.383456 8.050903 7.407256 5.998190 3.257638 5.683057 5.185868 4.444146 3.778901 1.965033 8.240797 6.604673 5.835471 4.593743 3.387834 8.001030 9.297345 0.000000 C8H7NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:9,10,7,8,12,6,5,11,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1/rA:19OO1O1NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;;s5;s5;s6s7;s6s8;s1s2s6;s3s4;s7;s8;s9;s10;s4;s12;s1;/rC:;;;;;;;;;;;;;;;;;;; 2.7192080 0.4431684 0.3810638 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= 3741 NPrTT= 19579 LenC2= 3452 LenP2D= 12288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.00D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 130 130 130 130 130 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -588.514770658179 -588.294514992162 0.220255666016 -588.681857116009 -0.387342123847 -588.750085773357 -0.068228657348 -588.773404546725 -0.023318773368 -588.777288494456 -0.003883947731 -588.778090172417 -0.000801677961 -588.778158231555 -0.000068059138 -588.778164921937 -0.000006690382 -588.778166599253 -0.000001677316 -588.778145185485 0.000021413768 -588.778145227357 -0.000000041872 -588.778145271966 -0.000000044609 -588.778145325255 -0.000000053289 -588.778145337626 -0.000000012371 -588.778145338104 -0.000000000477 -588.778145338111 -0.000000000008 -588.778145338118 -0.000000000007 -588.778145338 18 5.860641803202e+02 -2.639067970308e+03 8.330874047914e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 939524096 MDV= 898539278 LenX= 898539278 LenY= 898520881 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= 9045 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146468. 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= 9045 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= 6.52D-15 1.67D-09 XBig12= 5.12D+02 1.99D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.52D-15 1.67D-09 XBig12= 1.26D+02 2.77D+00. 57 vectors produced by pass 2 Test12= 6.52D-15 1.67D-09 XBig12= 7.00D-01 1.56D-01. 57 vectors produced by pass 3 Test12= 6.52D-15 1.67D-09 XBig12= 6.58D-04 3.65D-03. 48 vectors produced by pass 4 Test12= 6.52D-15 1.67D-09 XBig12= 1.46D-07 5.33D-05. 11 vectors produced by pass 5 Test12= 6.52D-15 1.67D-09 XBig12= 7.87D-12 5.04D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.67D-09 XBig12= 1.55D-15 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 289 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.125 1.801 107.548 0.000 0.007 40.886 345.875 26.798 252.741 0.004 0.015 58.530 (Enter /mnt/data/applications/G09/g09/l716.exe) PT565.700S 2017-12-20T03:31:47.000+01:00 -18.81074 -18.76532 -18.76529 -14.06989 -10.03882 -10.02255 -9.98130 -9.93477 -9.93193 -9.92958 -9.92630 -9.92006 -1.01489 -0.97432 -0.93443 -0.88987 -0.79661 -0.71690 -0.69930 -0.63595 -0.58689 -0.57537 -0.53193 -0.51782 -0.48576 -0.46216 -0.42395 -0.41399 -0.40388 -0.40142 -0.39647 -0.39423 -0.37633 -0.36243 -0.34293 -0.34014 -0.31997 -0.29192 -0.27529 -0.24792 -0.23596 -0.22744 -0.22110 -0.09822 -0.05683 -0.04947 0.00815 0.02932 0.03849 0.08313 0.09646 0.09909 0.13227 0.13487 0.14683 0.15101 0.17134 0.18438 0.19726 0.21059 0.23115 0.23834 0.25563 0.25643 0.26994 0.27474 0.28835 0.29523 0.31110 0.32032 0.33154 0.33935 0.36194 0.37075 0.37191 0.37686 0.39235 0.40343 0.41568 0.41908 0.41915 0.43024 0.47600 0.48347 0.49122 0.51717 0.53471 0.55207 0.59004 0.60441 0.61370 0.63908 0.64498 0.65268 0.66689 0.69798 0.71394 0.74309 0.78963 0.78965 0.80562 0.82971 0.83273 0.84829 0.89869 0.91412 0.94946 0.95897 0.96041 1.03819 1.06326 1.07986 1.10007 1.16193 1.18306 1.28872 1.33576 1.38604 1.45088 1.57547 1.62255 1.71840 22.23886 22.38763 22.46636 22.55601 22.55864 22.63193 22.70587 22.75912 31.45540 41.45854 41.48984 41.54223 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 C C C C C C C C H H H H H H H -0.441377 -0.254731 -0.237991 -0.402806 0.476497 0.265754 -0.413946 -0.329695 -0.336519 -0.322181 0.109851 -0.063200 0.224959 0.308612 0.273227 0.276445 0.308215 0.174162 0.384722 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C C C C C C -0.056655 -0.254731 -0.237991 -0.094591 0.476497 0.265754 -0.188987 -0.021083 -0.063291 -0.045735 0.109851 0.110962 0.00000 -6.63017549e-01 1.06097635e+00 -1.67052111e-04 1.83125083e+02 1.80081336e+00 1.07547914e+02 -2.94401955e-04 7.12090429e-03 4.08860990e+01 -7.0279 -0.0012 -0.0008 -0.0007 4.4899 11.3787 57.1797 80.9371 105.0656 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 57.1475 80.9281 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