Gaussian 09 GINC-KIMIK2034 CBGUSER 000210830 EM64L-G09RevD.01 20-Nov-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 130.0804 0 1 AuxInfo=1/0/N:9,10,7,8,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15OO1NC3C3C3C3C3C3C3HHHHH/rB:;s1;;s1s4;s2s3s4;s4;s5;s7;s8s9;s7;s8;s3;s9;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7558.inp" -scrdir="/scratch/" chk=000210830.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 000210830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 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 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 4 4 5 7 7 8 8 9 9 10 3 5 6 6 13 5 6 7 8 9 11 10 12 10 14 15 1.4282 1.4014 1.2066 1.4255 1.0001 1.4158 1.4738 1.393 1.3921 1.3987 1.091 1.3986 1.0853 1.4068 1.0892 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 6 5 5 6 1 1 4 2 2 3 4 4 9 5 5 10 7 7 10 8 8 9 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 6 13 13 6 7 7 4 8 8 3 4 4 9 11 11 10 12 12 10 14 14 9 15 15 104.0145 113.3051 110.5392 136.1557 107.6023 119.5711 132.8266 111.7855 124.6485 123.5659 121.5293 135.1782 103.2926 117.9231 120.492 121.5849 115.6994 121.9679 122.3327 121.3273 119.496 119.1766 121.9132 118.9966 119.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 3 3 1 1 13 13 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 4 4 11 11 5 5 12 12 7 7 14 14 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 3 3 5 5 6 6 6 6 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 13 4 8 2 4 2 4 1 8 1 8 2 3 2 3 9 11 9 11 10 12 10 12 10 14 10 14 9 15 9 15 8 15 8 15 0.0098 -179.9994 -0.0009 179.9958 -179.9939 -0.0141 0.0185 179.9983 -0.0077 179.9956 179.9939 -0.0027 179.9883 0.0127 -0.0136 -179.9892 0.0031 179.9998 -179.9947 0.0019 -179.9958 0.0034 0.0004 179.9997 -0.0015 179.9982 -179.998 0.0017 0.0013 179.9993 -179.9979 0.0 -0.0009 -179.9988 179.9994 0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 100 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 15 15 15 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= 2485 NPrTT= 13105 LenC2= 2397 LenP2D= 9053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 7.06D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01170 0.01229 0.01276 0.01743 0.01756 0.01972 0.02039 0.02067 0.02069 0.02144 0.02149 0.02153 0.15046 0.16000 0.16001 0.16014 0.16097 0.21718 0.22053 0.23298 0.24606 0.24837 0.26245 0.28561 0.34532 0.34685 0.34729 0.34953 0.35364 0.37201 0.41185 0.42362 0.43926 0.44573 0.45895 0.46529 0.47685 0.47838 0.88452 RFO step: Lambda=-2.76576876D-06. 1 2 0.00078976 0.00000093 0.00000080 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.75882 2.67942 2.38569 2.66415 1.92608 2.66590 2.80279 2.66539 2.65364 2.66713 2.06827 2.67163 2.06585 2.69246 2.06846 2.06985 1.78973 1.99384 1.99158 2.29776 1.89333 2.09521 2.29464 1.95206 2.17556 2.15556 2.17857 2.30880 1.79581 2.05879 2.09569 2.12871 2.02259 2.12899 2.13161 2.10796 2.09280 2.08243 2.12626 2.07419 2.08274 -0.00042 3.14109 0.00008 -3.14139 3.14112 0.00057 -0.00038 -3.14093 0.00026 -3.14146 -3.14138 0.00008 -3.14092 -0.00049 0.00073 3.14116 -0.00009 -3.14159 3.14143 -0.00006 3.14143 -0.00012 -0.00002 -3.14157 0.00005 -3.14153 3.14154 -0.00004 -0.00002 -3.14159 3.14152 -0.00004 0.00001 3.14157 3.14159 -0.00003 -0.00003 0.00043 -0.00051 -0.00045 -0.00026 0.00021 0.00032 -0.00009 -0.00020 -0.00002 -0.00003 0.00011 -0.00011 -0.00030 0.00000 -0.00001 0.00020 -0.00011 -0.00017 0.00027 -0.00018 -0.00017 0.00034 -0.00023 0.00012 0.00011 -0.00028 -0.00004 0.00031 0.00006 -0.00005 -0.00001 -0.00008 0.00005 0.00003 0.00004 0.00003 -0.00007 0.00003 0.00007 -0.00010 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00001 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 0.00014 0.00021 0.00025 -0.00053 -0.00007 -0.00007 -0.00008 -0.00005 -0.00001 -0.00004 -0.00003 -0.00005 -0.00003 -0.00001 -0.00002 -0.00001 -0.00018 0.00009 0.00009 -0.00019 -0.00007 0.00005 0.00002 0.00001 -0.00004 0.00003 -0.00002 -0.00013 0.00015 -0.00008 -0.00006 0.00014 -0.00007 0.00008 -0.00001 0.00004 0.00002 -0.00006 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00001 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 -0.00009 0.00100 -0.00048 -0.00107 -0.00050 0.00064 0.00097 -0.00014 -0.00037 -0.00003 -0.00007 0.00028 -0.00028 -0.00067 0.00001 -0.00001 0.00090 -0.00067 -0.00100 0.00168 -0.00055 -0.00068 0.00123 -0.00073 0.00028 0.00045 -0.00094 -0.00011 0.00105 0.00032 -0.00028 -0.00004 -0.00025 0.00019 0.00007 0.00009 0.00025 -0.00034 0.00007 0.00049 -0.00057 0.00148 0.00132 -0.00031 -0.00072 0.00140 -0.00194 0.00159 -0.00176 -0.00084 -0.00044 -0.00066 -0.00025 -0.00207 0.00164 -0.00229 0.00142 0.00029 -0.00001 0.00053 0.00023 0.00052 0.00037 0.00007 -0.00008 -0.00016 -0.00020 0.00015 0.00011 0.00008 -0.00002 0.00022 0.00013 -0.00003 0.00006 0.00001 0.00011 0.00004 0.00121 -0.00024 -0.00161 -0.00056 0.00057 0.00089 -0.00019 -0.00038 -0.00007 -0.00009 0.00023 -0.00031 -0.00068 -0.00001 -0.00002 0.00072 -0.00058 -0.00091 0.00149 -0.00062 -0.00063 0.00125 -0.00072 0.00023 0.00048 -0.00097 -0.00024 0.00120 0.00024 -0.00034 0.00010 -0.00032 0.00027 0.00005 0.00012 0.00027 -0.00040 0.00010 0.00047 -0.00058 0.00146 0.00131 -0.00031 -0.00071 0.00138 -0.00192 0.00156 -0.00173 -0.00083 -0.00044 -0.00065 -0.00025 -0.00204 0.00162 -0.00226 0.00140 0.00029 -0.00001 0.00052 0.00022 0.00051 0.00037 0.00007 -0.00008 -0.00015 -0.00019 0.00015 0.00011 0.00007 -0.00002 0.00022 0.00013 -0.00003 0.00006 0.00001 0.00010 2.75886 2.68063 2.38546 2.66254 1.92551 2.66648 2.80368 2.66520 2.65326 2.66707 2.06818 2.67186 2.06554 2.69178 2.06845 2.06983 1.79045 1.99326 1.99067 2.29925 1.89271 2.09459 2.29589 1.95134 2.17580 2.15605 2.17761 2.30856 1.79701 2.05903 2.09535 2.12880 2.02226 2.12926 2.13166 2.10808 2.09307 2.08203 2.12636 2.07466 2.08216 0.00103 -3.14079 -0.00023 3.14109 -3.14069 -0.00135 0.00119 3.14053 -0.00057 3.14129 3.14116 -0.00017 3.14022 0.00113 -0.00153 -3.14062 0.00019 3.14158 -3.14123 0.00016 -3.14125 0.00024 0.00004 3.14154 -0.00010 3.14146 -3.14149 0.00007 0.00005 3.14158 -3.14144 0.00009 -0.00002 -3.14155 -3.14159 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000511 0.000146 0.003177 0.000789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.588189e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 3 4 4 4 5 7 7 8 8 9 9 10 3 5 6 6 13 5 6 7 8 9 11 10 12 10 14 15 1.4599 1.4179 1.2625 1.4098 1.0192 1.4107 1.4832 1.4105 1.4042 1.4114 1.0945 1.4138 1.0932 1.4248 1.0946 1.0953 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 3 1 1 6 5 5 6 1 1 4 2 2 3 4 4 9 5 5 10 7 7 10 8 8 9 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 6 13 13 6 7 7 4 8 8 3 4 4 9 11 11 10 12 12 10 14 14 9 15 15 102.5439 114.2389 114.1094 131.6518 108.4801 120.0469 131.473 111.8446 124.6507 123.5047 124.823 132.2845 102.8925 117.9598 120.0743 121.9659 115.8858 121.9821 122.1321 120.7771 119.9086 119.3143 121.8257 118.8422 119.3321 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0|-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 5 5 3 3 1 1 13 13 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 4 4 11 11 5 5 12 12 7 7 14 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 3 3 5 5 6 6 6 6 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 13 4 8 2 4 2 4 1 8 1 8 2 3 2 3 9 11 9 11 10 12 10 12 10 14 10 14 9 15 9 15 8 15 8 -0.0242 -180.0288 0.0043 180.0117 -180.0273 0.0326 -0.0216 180.0382 0.0151 180.0078 180.0121 0.0048 180.0383 -0.028 0.0418 -180.0246 -0.0054 180.0001 -180.0092 -0.0037 -180.0096 -0.0069 -0.0013 180.0013 0.0029 180.0037 -180.0027 -0.002 -0.0013 180.0004 -180.0039 -0.0023 0.0004 -180.0012 -180.0003 -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 0 130.0804 AuxInfo=1/0/N:9,10,7,8,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15OO1NC3C3C3C3C3C3C3HHHHH/rB:;s1;;s1s4;s2s3s4;s4;s5;s7;s8s9;s7;s8;s3;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 3.514091 0.000000 1.428215 2.299341 0.000000 2.332674 2.480044 2.273853 0.000000 1.401411 3.527867 2.230057 1.415847 0.000000 2.383896 1.206586 1.425545 1.473805 2.332120 0.000000 3.632697 3.281007 3.654756 1.392954 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5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13250 0.85908 0.96814 0.91373 0.92065 1.12110 1.33249 0.15923 0.30960 0.45756 1.13242 0.85925 0.97129 0.83548 1.18279 1.17585 1.05872 0.30913 0.31831 0.36646 1.15935 0.83095 0.84988 0.70993 0.86481 0.91623 1.24932 0.15571 0.13174 0.48534 1.17422 0.81398 0.75117 0.44241 0.90954 0.91703 0.83513 0.00952 -0.12445 0.25229 1.17440 0.81387 0.77806 0.32947 0.86689 0.86225 0.83082 -0.09238 -0.00074 0.19632 1.17445 0.81401 0.79301 0.11230 0.92925 0.82265 0.78599 0.12310 0.07872 0.15935 1.17437 0.81404 0.75569 0.53924 0.92221 0.95514 0.74471 0.04324 0.16199 0.21346 1.17430 0.81417 0.75129 0.51510 0.90134 0.95785 0.79263 0.03091 0.15776 0.24014 1.17437 0.81418 0.75457 0.51343 0.92867 0.92622 0.77165 0.05869 0.04759 0.24474 1.17442 0.81416 0.75975 0.50819 0.94531 0.91703 0.74635 0.13199 -0.04969 0.23651 0.51308 0.22126 0.51354 0.22408 0.49274 0.16426 0.51714 0.24500 0.51606 0.24545 2.6921 -2.0467 0.0003 3.3818 -52.3424 -54.9797 -59.5644 9.0052 -0.0014 -0.0011 3.2864 0.6491 -3.9355 9.0052 -0.0014 -0.0011 18.4700 -1.9474 -0.0128 13.5224 -33.5182 0.0030 -6.4890 -1.0721 -0.0034 -0.0013 -968.0024 -479.2392 -60.7148 95.6896 -0.0152 18.2752 0.0306 0.0057 0.0405 -246.0711 -200.3103 -100.3811 0.0023 -0.0035 -3.1751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:9,10,7,8,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15OO1NC3C3C3C3C3C3C3HHHHH/rB:;s1;;s1s4;s2s3s4;s4;s5;s7;s8s9;s7;s8;s3;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 3.613687 0.000000 1.459906 2.369398 0.000000 2.342894 2.512603 2.262841 0.000000 1.417890 3.590091 2.245192 1.410735 0.000000 2.410151 1.262453 1.409808 1.483171 2.348706 0.000000 3.664697 3.268976 3.656920 1.410461 2.443805 2.638193 0.000000 2.499290 4.904565 3.616024 2.479747 1.404246 3.701144 2.892548 0.000000 4.188144 4.643596 4.610793 2.418286 2.778677 3.858694 1.411387 2.480566 0.000000 3.733759 5.298988 4.587178 2.801831 2.388326 4.259807 2.465769 1.413766 1.424788 0.000000 4.518781 3.142583 4.210243 2.175887 3.435887 2.945765 1.094483 3.986919 2.196706 3.468669 0.000000 2.799668 5.779279 4.153620 3.471849 2.189328 4.533085 3.985713 1.093199 3.479576 2.199515 5.080035 0.000000 2.094229 2.821523 1.019236 3.274099 3.182295 2.221794 4.655974 4.497594 5.629684 5.558536 5.141045 4.893823 0.000000 5.282545 5.423333 5.654584 3.416543 3.873016 4.790197 2.175024 3.459829 1.094581 2.180651 2.536681 4.371213 6.673267 0.000000 4.647821 6.390655 5.621430 3.897027 3.386728 5.353484 3.449574 2.166210 2.181449 1.095317 4.366788 2.523814 6.568492 2.497259 0.000000 2.6602915 1.2487776 0.8498475 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 2485 NPrTT= 13105 LenC2= 2395 LenP2D= 9027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 7.62D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -474.101174706122 -473.510344107355 0.590830598767 -474.008701748464 -0.498357641109 -474.297331280747 -0.288629532283 -474.298311616678 -0.000980335931 -474.303931956763 -0.005620340085 -474.304256717183 -0.000324760420 -474.304294105329 -0.000037388146 -474.304297188858 -0.000003083529 -474.304291523095 0.000005665763 -474.304291258677 0.000000264418 -474.304291638685 -0.000000380008 -474.304291656641 -0.000000017956 -474.304291679268 -0.000000022627 -474.304291680804 -0.000000001536 -474.304291680820 -0.000000000016 -474.304291680830 -0.000000000009 -474.304291681 17 4.726367519812e+02 -2.082200085861e+03 6.481970088241e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19643262. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05913695e+00 -8.05247325e-01 1.03723652e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 0.011908074 -0.016737528 0.000000130 -0.050028102 0.066083392 -0.000021275 0.016538836 0.007966404 -0.000014869 -0.004869378 -0.015504626 -0.000013154 -0.005207269 0.005790960 0.000003770 0.029167426 -0.056726971 0.000052292 -0.001600522 0.011475024 -0.000009219 -0.000625317 -0.006999985 0.000001285 0.006752880 0.010198730 0.000000261 0.011875185 -0.003385380 0.000001690 -0.000797696 0.002344705 0.000000278 0.001310362 -0.005060980 0.000000777 -0.019172634 -0.001373504 -0.000001568 0.002818211 0.002564509 0.000000558 0.001929945 -0.000634750 -0.000000955 0.066083392 0.016950601 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -474.311780866240 -474.311792771200 -0.000011904959 -474.311731834974 0.000060936226 -474.311844406716 -0.000112571742 -474.311852253996 -0.000007847279 -474.311852415540 -0.000000161544 -474.311852443270 -0.000000027730 -474.311852445316 -0.000000002045 -474.311852445407 -0.000000000091 -474.311852445435 -0.000000000028 -474.311852445431 0.000000000004 -474.311852445 11 4.721421126134e+02 -2.071781615123e+03 6.433036762310e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19642888. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 -18.867204 -18.746081 -14.088822 -10.020069 -9.990739 -9.936369 -9.936047 -9.935237 -9.933381 -9.926403 -1.056870 -0.949194 -0.816076 -0.800655 -0.722021 -0.700049 -0.620981 -0.578268 -0.550650 -0.505645 -0.477103 -0.454882 -0.431717 -0.417782 -0.411965 -0.386874 -0.362798 -0.347953 -0.344662 -0.335306 -0.331732 -0.252283 -0.250496 -0.219466 -0.210095 -0.082699 -0.051581 -0.033460 0.002064 0.059754 0.070446 0.097397 0.117797 0.122926 0.130267 0.134212 0.172321 0.184059 0.207999 0.223682 0.237784 0.248082 0.251526 0.281292 0.288297 0.292408 0.316934 0.331680 0.339158 0.358087 0.362998 0.371150 0.376350 0.387171 0.406253 0.414387 0.417534 0.441350 0.469532 0.473149 0.478257 0.525615 0.536280 0.577613 0.586424 0.604948 0.629327 0.674241 0.687931 0.712930 0.761783 0.781813 0.785960 0.809487 0.846830 0.890715 0.904112 0.914272 0.953474 0.984619 1.004420 1.090949 1.115134 1.160203 1.173631 1.250043 1.295985 1.431316 1.679125 1.730616 22.227069 22.478213 22.520974 22.551913 22.635978 22.644888 22.751957 31.389613 41.487434 41.555297 29.116658 29.117735 22.046343 15.956978 15.953672 15.951638 15.955274 15.956761 15.955304 15.956320 2.406424 2.623177 2.029015 1.927759 1.685134 1.727584 1.575190 1.732622 1.566046 1.761776 1.438094 1.671764 1.427174 1.392578 1.400548 1.957906 2.399072 1.539656 1.512721 1.445196 1.550210 1.475665 1.272833 2.396604 2.189625 1.692274 1.635026 3.169649 2.012723 1.447852 1.911614 1.941009 1.196211 1.456523 1.785622 1.308213 1.379746 1.856128 1.603939 1.411025 1.218429 1.237757 1.274025 1.312534 1.282602 2.348479 1.349936 2.557753 1.966584 1.849205 1.412581 1.918212 1.535545 1.863413 1.983866 1.474700 2.284420 2.358060 1.636718 2.113173 1.798745 2.882544 1.854155 2.274505 2.318891 2.820189 1.805802 2.646283 2.872230 2.614167 2.650660 2.658526 2.497729 2.649591 2.884389 2.893925 2.758891 2.779078 2.891161 3.037841 2.896480 2.711923 2.916164 2.709547 2.577548 2.955195 3.476057 2.857262 5.228809 5.361792 57.411897 57.407275 57.404796 57.402203 57.394009 57.395493 57.383612 80.073388 105.839104 105.843268 4.721421126134D+02 PT248S 2017-11-20T15:04:19.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C H H H H H -0.174097 -0.209700 -0.353261 0.019165 0.241033 0.207159 -0.324092 -0.335490 -0.234101 -0.184008 0.265668 0.262377 0.342999 0.237857 0.238490 0.00000 -9.93637 -9.93605 -9.93524 -9.93338 -9.92640 -1.05687 -0.94919 -0.81608 -0.80065 -0.72202 -0.70005 -0.62098 -0.57827 -0.55065 -0.50564 -0.47710 -0.45488 -0.43172 -0.41778 -0.41197 -0.38687 -0.36280 -0.34795 -0.34466 -0.33531 -0.33173 -0.25228 -0.25050 -0.21947 -0.21010 -0.08270 -0.05158 -0.03346 0.00206 0.05975 0.07045 0.09740 0.11780 0.12293 0.13027 0.13421 0.17232 0.18406 0.20800 0.22368 0.23778 0.24808 0.25153 0.28129 0.28830 0.29241 0.31693 0.33168 0.33916 0.35809 0.36300 0.37115 0.37635 0.38717 0.40625 0.41439 0.41753 0.44135 0.46953 0.47315 0.47826 0.52561 0.53628 0.57761 0.58642 0.60495 0.62933 0.67424 0.68793 0.71293 0.76178 0.78181 0.78596 0.80949 0.84683 0.89072 0.90411 0.91427 0.95347 0.98462 1.00442 1.09095 1.11513 1.16020 1.17363 1.25004 1.29598 1.43132 1.67912 1.73062 22.22707 22.47821 22.52097 22.55191 22.63598 22.64489 22.75196 31.38961 41.48743 41.55530 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 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 -18.86720 -18.74608 -14.08882 -10.02007 -9.99074 -9.93637 -9.93605 -9.93524 -9.93338 -9.92640 -1.05687 -0.94919 -0.81608 -0.80065 -0.72202 -0.70005 -0.62098 -0.57827 -0.55065 -0.50564 -0.47710 -0.45488 -0.43172 -0.41778 -0.41197 -0.38687 -0.36280 -0.34795 -0.34466 -0.33531 -0.33173 -0.25228 -0.25050 -0.21947 -0.21010 -0.08270 -0.05158 -0.03346 0.00206 0.05975 0.07045 0.09740 0.11780 0.12293 0.13027 0.13421 0.17232 0.18406 0.20800 0.22368 0.23778 0.24808 0.25153 0.28129 0.28830 0.29241 0.31693 0.33168 0.33916 0.35809 0.36300 0.37115 0.37635 0.38717 0.40625 0.41439 0.41753 0.44135 0.46953 0.47315 0.47826 0.52561 0.53628 0.57761 0.58642 0.60495 0.62933 0.67424 0.68793 0.71293 0.76178 0.78181 0.78596 0.80949 0.84683 0.89072 0.90411 0.91427 0.95347 0.98462 1.00442 1.09095 1.11513 1.16020 1.17363 1.25004 1.29598 1.43132 1.67912 1.73062 22.22707 22.47821 22.52097 22.55191 22.63598 22.64489 22.75196 31.38961 41.48743 41.55530 0.58055 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11103 0.02793 0.03118 0.05225 -0.01491 -0.02647 -0.00298 0.01330 -0.01685 0.01085 0.00911 -0.03187 0.00000 -0.01050 -0.00024 0.03733 -0.01854 0.00114 -0.00001 0.00000 0.01189 0.00000 0.00000 -0.00244 0.00000 -0.00001 0.00003 0.05279 0.00003 0.01614 0.02781 -0.00001 0.00664 -0.01851 -0.02419 -0.00325 -0.00324 -0.00354 0.00826 0.01003 -0.00062 0.00001 0.01706 -0.00236 0.00000 -0.01152 0.00000 -0.00112 -0.00177 0.00478 0.00000 -0.00770 0.00001 0.00971 0.00678 0.00002 0.00143 0.00615 -0.00004 0.00856 0.00544 -0.01056 -0.00003 0.01348 0.01537 0.00232 -0.01339 -0.00863 -0.00056 -0.00002 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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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13259 0.85900 0.97404 0.92334 0.90726 1.09931 1.33776 0.17028 0.30912 0.46150 1.13254 0.85915 0.97629 0.85885 1.18544 1.12321 1.06132 0.34376 0.32374 0.38588 1.15937 0.83096 0.84725 0.71906 0.87068 0.90482 1.24011 0.16898 0.12557 0.47770 1.17425 0.81399 0.75173 0.45162 0.90586 0.91393 0.82801 -0.00543 -0.13189 0.25096 1.17442 0.81388 0.77682 0.34640 0.86205 0.85788 0.83025 -0.09732 -0.00601 0.19944 1.17451 0.81406 0.79029 0.15844 0.91555 0.81833 0.77191 0.12553 0.06341 0.17104 1.17440 0.81406 0.75600 0.55059 0.91501 0.95001 0.73958 0.04445 0.16000 0.21534 1.17433 0.81419 0.75091 0.52815 0.89244 0.95189 0.78938 0.02834 0.15221 0.24410 1.17440 0.81420 0.75477 0.52562 0.92317 0.91925 0.76535 0.05604 0.05086 0.24785 1.17445 0.81418 0.75982 0.52017 0.94058 0.90802 0.74224 0.13107 -0.04449 0.24026 0.51077 0.22267 0.51005 0.23243 0.48255 0.16820 0.51433 0.24980 0.51438 0.24882 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C H H H H H -0.174190 -0.250188 -0.344506 0.046963 0.242197 0.196945 -0.319448 -0.325935 -0.231523 -0.186312 0.266558 0.257520 0.349248 0.235872 0.236798 0.00000 1.09813958e+00 -8.84649387e-01 -9.00648173e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7912 -2.2486 -0.0002 3.5842 -51.8589 -55.5702 -59.9294 9.5251 0.0002 0.0005 3.9273 0.2160 -4.1432 9.5251 0.0002 0.0005 17.7140 -1.4975 -0.0275 15.4405 -34.7321 -0.0138 -6.4781 -0.9479 -0.0127 -0.0079 -970.7287 -495.1259 -61.4205 103.5224 0.0247 20.7123 0.0368 0.0222 0.0459 -252.8152 -204.0407 -103.2957 0.0178 0.0115 -2.0384 0 -474.3118524 5.473E-9 2.609E-4 2.919825,0.1605631,-3.080388,7.0816495,0.0001436,0.0003945 C01[X(C7H5N1O2)] 1.0981396 -0.8846494 -0.0000901 @ -0.000460635 -0.000058072 -0.000000478 0.000266877 -0.000441439 0.000047596 -0.000590493 0.000555525 0.000036450 0.000034761 0.000696586 0.000045068 0.000845344 -0.000051664 -0.000009237 -0.000340653 -0.000374424 -0.000136394 0.000144358 -0.000223215 0.000014748 -0.000242498 -0.000190098 -0.000001793 0.000045997 -0.000226460 -0.000004000 -0.000047651 0.000289922 0.000001201 -0.000004961 -0.000032377 -0.000000518 -0.000025607 0.000099715 0.000000534 0.000330023 -0.000073133 0.000008536 0.000035672 -0.000041506 -0.000002288 0.000009465 0.000070641 0.000000576 130.0804 AuxInfo=1/0/N:9,10,7,8,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15OO1NC3C3C3C3C3C3C3HHHHH/rB:;s1;;s1s4;s2s3s4;s4;s5;s7;s8s9;s7;s8;s3;s9;s10;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000210830 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H5NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:9,10,7,8,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15OO1NC3C3C3C3C3C3C3HHHHH/rB:;s1;;s1s4;s2s3s4;s4;s5;s7;s8s9;s7;s8;s3;s9;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17276.inp" -scrdir="/scratch/" chk=000210830-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 000210830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 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 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000845 0.000261 0.002103 0.000955 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.016516e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 482.0240182088 110 260 110 35 35 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:9,10,7,8,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15OO1NC3C3C3C3C3C3C3HHHHH/rB:;s1;;s1s4;s2s3s4;s4;s5;s7;s8s9;s7;s8;s3;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 3.613686 0.000000 1.459906 2.369398 0.000000 2.342893 2.512603 2.262840 0.000000 1.417890 3.590091 2.245192 1.410735 0.000000 2.410150 1.262453 1.409807 1.483171 2.348706 0.000000 3.664696 3.268976 3.656920 1.410461 2.443805 2.638193 0.000000 2.499290 4.904565 3.616024 2.479747 1.404246 3.701144 2.892548 0.000000 4.188144 4.643595 4.610792 2.418286 2.778676 3.858694 1.411387 2.480566 0.000000 3.733759 5.298987 4.587178 2.801831 2.388326 4.259806 2.465768 1.413766 1.424788 0.000000 4.518781 3.142584 4.210243 2.175888 3.435887 2.945766 1.094483 3.986919 2.196706 3.468668 0.000000 2.799668 5.779278 4.153620 3.471848 2.189328 4.533084 3.985712 1.093198 3.479576 2.199515 5.080035 0.000000 2.094228 2.821522 1.019236 3.274098 3.182295 2.221793 4.655974 4.497595 5.629684 5.558536 5.141045 4.893823 0.000000 5.282545 5.423332 5.654584 3.416543 3.873016 4.790197 2.175024 3.459829 1.094581 2.180651 2.536681 4.371213 6.673266 0.000000 4.647822 6.390655 5.621430 3.897028 3.386728 5.353485 3.449574 2.166210 2.181449 1.095317 4.366788 2.523814 6.568493 2.497259 0.000000 C7H5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:9,10,7,8,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15OO1NC3C3C3C3C3C3C3HHHHH/rB:;s1;;s1s4;s2s3s4;s4;s5;s7;s8s9;s7;s8;s3;s9;s10;/rC:;;;;;;;;;;;;;;; 2.6602925 1.2487777 0.8498476 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= 2485 NPrTT= 13105 LenC2= 2395 LenP2D= 9027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 7.62D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -474.105858088888 -473.258610945452 0.847247143437 -473.931752647828 -0.673141702376 -474.301259416919 -0.369506769091 -474.302769475509 -0.001510058590 -474.311194162401 -0.008424686892 -474.311786463516 -0.000592301115 -474.311854114122 -0.000067650606 -474.311857038839 -0.000002924717 -474.311852443208 0.000004595631 -474.311851508316 0.000000934892 -474.311852616582 -0.000001108267 -474.311852603737 0.000000012845 -474.311852631628 -0.000000027891 -474.311852632826 -0.000000001198 -474.311852632855 -0.000000000029 -474.311852632860 -0.000000000005 -474.311852633 17 4.721421140121e+02 -2.071781706240e+03 6.433037213866e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19643068. IVT= 56380 IEndB= 56380 NGot= 939524096 MDV= 920829152 LenX= 920829152 LenY= 920816611 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= 6105 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19635183. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.47D-15 2.08D-09 XBig12= 2.88D+02 1.12D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.47D-15 2.08D-09 XBig12= 1.48D+02 2.91D+00. 45 vectors produced by pass 2 Test12= 5.47D-15 2.08D-09 XBig12= 1.10D+00 1.53D-01. 45 vectors produced by pass 3 Test12= 5.47D-15 2.08D-09 XBig12= 1.11D-03 4.87D-03. 39 vectors produced by pass 4 Test12= 5.47D-15 2.08D-09 XBig12= 3.87D-07 7.90D-05. 8 vectors produced by pass 5 Test12= 5.47D-15 2.08D-09 XBig12= 2.33D-11 7.64D-07. 2 vectors produced by pass 6 Test12= 5.47D-15 2.08D-09 XBig12= 2.15D-15 7.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 229 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.788 2.476 95.899 -0.002 0.011 34.599 231.048 16.483 242.858 -0.001 0.040 49.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT336.800S 2017-11-20T15:06:56.000+01:00 -18.86720 -18.74608 -14.08882 -10.02007 -9.99074 -9.93637 -9.93605 -9.93524 -9.93338 -9.92640 -1.05687 -0.94919 -0.81608 -0.80065 -0.72202 -0.70005 -0.62098 -0.57827 -0.55065 -0.50564 -0.47710 -0.45488 -0.43172 -0.41778 -0.41197 -0.38687 -0.36280 -0.34795 -0.34466 -0.33531 -0.33173 -0.25228 -0.25050 -0.21947 -0.21010 -0.08270 -0.05158 -0.03346 0.00206 0.05975 0.07045 0.09740 0.11780 0.12293 0.13027 0.13421 0.17232 0.18406 0.20800 0.22368 0.23778 0.24808 0.25153 0.28129 0.28830 0.29241 0.31693 0.33168 0.33916 0.35809 0.36300 0.37115 0.37635 0.38717 0.40625 0.41439 0.41753 0.44135 0.46953 0.47315 0.47826 0.52562 0.53628 0.57761 0.58642 0.60495 0.62933 0.67424 0.68793 0.71293 0.76178 0.78181 0.78596 0.80949 0.84683 0.89072 0.90411 0.91427 0.95347 0.98462 1.00442 1.09095 1.11513 1.16020 1.17363 1.25004 1.29598 1.43132 1.67913 1.73062 22.22707 22.47821 22.52097 22.55191 22.63598 22.64489 22.75196 31.38961 41.48743 41.55530 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C H H H H H -0.174190 -0.250188 -0.344506 0.046962 0.242196 0.196944 -0.319448 -0.325934 -0.231523 -0.186311 0.266558 0.257520 0.349248 0.235873 0.236798 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.174190 -0.250188 0.004742 0.046962 0.242196 0.196944 -0.052890 -0.068414 0.004350 0.050487 0.00000 -1.09780070e+00 -8.85073243e-01 8.96598102e-05 1.17788275e+02 2.47605255e+00 9.58994559e+01 -2.20272661e-03 1.13977163e-02 3.45991243e+01 -4.0908 -0.0008 -0.0007 -0.0004 7.9896 15.4183 109.9683 176.3972 219.3132 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 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 109.9666 176.3921 219.3130 258.6819 388.7760 416.6004 487.2064 518.7852 548.3963 569.1187 653.5966 698.4563 744.8136 753.6255 771.5900 813.8566 869.2198 956.2047 956.5882 990.5335 1008.0658 1058.8284 1107.7920 1157.5007 1195.2947 1207.7734 1286.1089 1326.1162 1408.7466 1445.0494 1463.9703 1610.3156 1623.4626 1651.1825 3142.0410 3155.9303 3171.3854 3181.4520 3610.4120 4.9142 5.7695 2.7779 7.5960 1.5725 3.1371 6.4519 4.0953 7.3582 6.8379 5.0522 11.3892 5.7792 2.4729 1.7316 5.6635 1.3971 8.1549 1.3776 1.3182 2.0797 4.2506 1.8762 1.3292 2.4153 2.4769 1.5314 1.4834 8.5516 2.4651 2.7312 7.7710 7.9978 9.5607 1.0864 1.0908 1.0966 1.0992 1.0837 0.0350 0.1058 0.0787 0.2995 0.1400 0.3208 0.9023 0.6494 1.3038 1.3049 1.2716 3.2736 1.8889 0.8275 0.6074 2.2102 0.6219 4.3931 0.7427 0.7620 1.2452 2.8077 1.3566 1.0493 2.0332 2.1288 1.4924 1.5370 9.9991 3.0328 3.4488 11.8726 12.4195 15.3578 6.3195 6.4010 6.4983 6.5553 8.3232 27.4520 10.0625 38.1118 3.3900 117.5803 2.2233 6.2323 3.9982 8.1772 2.3627 10.0618 4.2767 1.0254 47.8419 50.7987 28.3627 0.0155 21.8316 2.7832 0.0001 7.3513 3.5715 22.1662 1.7917 24.1403 12.5387 14.3051 2.3877 8.3044 53.6737 7.7376 18.7417 17.3053 393.8126 2.8889 5.3125 11.3359 9.1452 99.4048 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.06 0.00 0.00 0.28 0.00 0.00 -0.39 0.00 0.00 -0.10 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.15 0.00 0.00 0.13 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 -0.25 0.00 0.00 0.24 0.00 0.00 0.73 0.00 0.00 -0.12 0.00 0.00 0.18 0.00 0.00 -0.22 0.00 0.00 0.17 0.00 0.00 0.29 0.00 0.00 -0.24 0.00 0.00 -0.20 0.00 0.00 0.01 0.00 0.00 -0.24 0.00 0.00 0.11 0.00 0.00 0.02 0.00 0.00 0.26 0.00 0.00 -0.31 0.00 0.00 0.28 0.00 0.00 -0.34 0.00 0.00 0.10 0.00 0.00 0.56 0.00 0.00 0.16 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.18 0.00 0.00 -0.13 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.19 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 -0.24 0.00 0.00 0.77 0.00 0.00 0.43 0.00 0.00 0.10 -0.08 0.12 0.00 0.44 -0.24 0.00 -0.07 0.03 0.00 0.00 0.20 0.00 0.00 0.18 0.00 0.09 0.06 0.00 -0.22 0.04 0.00 0.06 -0.01 0.00 -0.19 -0.14 0.00 -0.09 -0.17 0.00 -0.45 0.12 0.00 0.27 -0.07 0.00 -0.08 0.01 0.00 -0.26 -0.21 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