Gaussian 09 GINC-KIMIK2079 CBGUSER 000156931 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.0731 0 1 AuxInfo=1/0/N:9,10,7,8,4,6,5,3,1,2/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18OOOC3CC3C3C3C3C3HHHHHHHH/rB:;;;s1s2s4;s3s4;s4;s6;s7;s8s9;s5;s7;s8;s9;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15391.inp" -scrdir="/scratch/" chk=000156931.chk nprocshared=4 mem=3GB #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 000156931 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 4 4 4 5 6 7 7 8 8 9 9 10 5 16 5 17 6 18 5 6 7 11 8 9 12 10 13 10 14 15 1.4264 0.9722 1.4264 0.9723 1.3625 0.9726 1.493 1.395 1.395 1.0965 1.395 1.3949 1.0868 1.3949 1.0868 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 5 5 6 1 1 1 2 2 4 3 3 4 4 4 9 6 6 10 7 7 10 8 8 9 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 17 18 6 7 7 2 4 11 4 11 11 4 8 8 9 12 12 10 13 13 10 14 14 9 15 15 107.067 107.0655 109.0529 120.7353 119.2748 119.9899 110.8086 109.1872 108.3801 109.2274 108.3776 110.8574 120.7633 119.238 119.9987 120.0026 120.9543 119.0431 120.0053 120.7849 119.2098 120.0062 120.0065 119.9873 119.9973 120.0097 119.9929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 17 17 17 18 18 6 6 6 7 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 12 12 6 6 13 13 7 7 14 14 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 5 5 6 6 5 5 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 2 4 11 1 4 11 4 8 1 2 11 1 2 11 3 8 3 8 9 12 9 12 10 13 10 13 10 14 10 14 9 15 9 15 8 15 8 15 84.9526 -154.6984 -33.8429 -84.9526 154.7223 33.8443 179.9984 -0.0114 -60.6507 60.6635 -179.9824 119.3541 -119.3317 0.0224 -0.0098 -179.9999 179.9854 -0.0047 179.9953 -0.0061 0.0 179.9986 -179.9808 0.0083 0.0095 179.9986 0.0 180.0 -179.9986 0.0014 -0.0095 179.9939 -179.9988 0.0046 0.0047 -179.9987 -179.9953 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 93 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2829 LenP2D= 10339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.11D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00378 0.00858 0.01342 0.01621 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02161 0.02188 0.07436 0.08715 0.09395 0.15764 0.16000 0.16000 0.16006 0.16015 0.16099 0.17259 0.18717 0.20858 0.21964 0.22600 0.23244 0.24890 0.25408 0.33289 0.34317 0.35163 0.35226 0.35266 0.35421 0.41508 0.42134 0.42566 0.43815 0.46151 0.46475 0.46958 0.48201 0.50402 0.52884 0.52923 0.53178 RFO step: Lambda=-3.28112802D-06. 1 2 3 0.00194392 0.00000530 0.00000000 0.00000505 0.00000106 0.00000106 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 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 2.76768 1.87654 2.76768 1.87653 2.64418 1.87235 2.85477 2.68966 2.67010 2.10675 2.67846 2.66991 2.07384 2.66561 2.07586 2.66823 2.06811 2.07031 1.91663 1.91664 1.92109 2.14698 2.07437 2.06183 1.97548 1.88893 1.89997 1.88892 1.89997 1.90988 2.07062 2.11456 2.09801 2.13114 2.06767 2.08437 2.10363 2.08563 2.09392 2.07814 2.09974 2.10530 2.09361 2.08726 2.10231 1.21744 -2.97216 -0.89780 -1.21722 2.97238 0.89802 3.14159 -0.00001 -1.07355 1.07348 3.14156 2.06804 -2.06812 -0.00004 0.00001 -3.14158 -3.14158 0.00001 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 -0.00002 3.14158 -0.00001 3.14159 3.14158 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00000 -0.00015 -0.00025 -0.00015 -0.00025 -0.00059 -0.00021 0.00001 -0.00017 -0.00007 0.00008 0.00035 0.00008 -0.00009 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00027 0.00027 0.00030 -0.00040 0.00010 0.00030 0.00017 -0.00012 0.00006 -0.00012 0.00006 -0.00005 0.00027 -0.00001 -0.00026 -0.00012 0.00011 0.00001 0.00007 0.00006 -0.00013 0.00002 0.00004 -0.00006 -0.00002 0.00008 -0.00006 0.00010 -0.00002 -0.00012 -0.00010 0.00002 0.00012 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00062 -0.00009 -0.00062 -0.00084 -0.00071 0.00042 -0.00032 0.00010 0.00034 0.00117 0.00047 -0.00038 0.00029 0.00001 0.00022 0.00016 -0.00005 0.00257 0.00256 0.00172 -0.00170 0.00062 0.00108 0.00051 -0.00046 0.00022 -0.00046 0.00022 -0.00006 0.00122 -0.00042 -0.00080 -0.00074 0.00099 -0.00024 0.00029 0.00097 -0.00126 0.00046 0.00011 -0.00057 -0.00029 0.00067 -0.00038 -0.00347 -0.00403 -0.00424 0.00347 0.00404 0.00424 0.00000 0.00000 -0.00003 0.00004 0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00063 -0.00009 -0.00063 -0.00009 -0.00096 0.00003 -0.00002 -0.00013 -0.00041 -0.00007 -0.00015 -0.00031 0.00002 -0.00032 0.00001 -0.00010 -0.00008 -0.00002 -0.00046 -0.00045 0.00021 -0.00042 -0.00013 0.00055 0.00082 -0.00044 0.00039 -0.00044 0.00039 -0.00079 0.00052 0.00007 -0.00059 -0.00007 -0.00012 0.00019 0.00014 -0.00030 0.00015 -0.00030 0.00020 0.00009 0.00027 -0.00004 -0.00022 -0.00020 -0.00054 -0.00152 0.00022 0.00056 0.00154 -0.00001 0.00001 -0.00021 0.00025 0.00002 -0.00022 0.00024 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00072 -0.00071 -0.00073 -0.00071 -0.00180 -0.00068 0.00040 -0.00045 -0.00030 0.00027 0.00102 0.00015 -0.00036 -0.00003 0.00002 0.00013 0.00008 -0.00007 0.00211 0.00210 0.00192 -0.00212 0.00049 0.00163 0.00133 -0.00090 0.00061 -0.00089 0.00061 -0.00085 0.00174 -0.00035 -0.00139 -0.00081 0.00086 -0.00005 0.00044 0.00067 -0.00111 0.00016 0.00031 -0.00047 -0.00002 0.00063 -0.00060 -0.00367 -0.00457 -0.00576 0.00369 0.00460 0.00578 0.00000 0.00001 -0.00024 0.00029 0.00003 -0.00025 0.00029 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 2.76695 1.87583 2.76695 1.87583 2.64238 1.87167 2.85517 2.68921 2.66980 2.10701 2.67948 2.67007 2.07348 2.66558 2.07588 2.66836 2.06819 2.07024 1.91874 1.91874 1.92301 2.14486 2.07487 2.06346 1.97681 1.88803 1.90058 1.88802 1.90058 1.90903 2.07236 2.11420 2.09662 2.13033 2.06854 2.08432 2.10407 2.08630 2.09281 2.07830 2.10006 2.10483 2.09359 2.08789 2.10171 1.21377 -2.97673 -0.90355 -1.21353 2.97698 0.90380 3.14159 0.00000 -1.07379 1.07377 3.14158 2.06779 -2.06783 -0.00002 0.00000 3.14158 -3.14158 0.00000 -3.14158 0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000591 0.000137 0.009369 0.001946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.949490e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 4 4 4 5 6 7 7 8 8 9 9 10 5 16 5 17 6 18 5 6 7 11 8 9 12 10 13 10 14 15 1.4646 0.993 1.4646 0.993 1.3992 0.9908 1.5107 1.4233 1.413 1.1148 1.4174 1.4129 1.0974 1.4106 1.0985 1.412 1.0944 1.0956 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 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 5 5 6 5 5 6 1 1 1 2 2 4 3 3 4 4 4 9 6 6 10 7 7 10 8 8 9 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 17 18 6 7 7 2 4 11 4 11 11 4 8 8 9 12 12 10 13 13 10 14 14 9 15 15 109.8147 109.8151 110.0703 123.0128 118.8529 118.1343 113.1867 108.2276 108.8601 108.2269 108.8605 109.4279 118.6377 121.1552 120.2072 122.1055 118.469 119.4255 120.5293 119.4979 119.9728 119.0685 120.3065 120.625 119.9552 119.5913 120.4535 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 16 16 16 17 17 17 18 18 6 6 6 7 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 12 12 6 6 13 13 7 7 14 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 5 5 5 5 6 6 5 5 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 2 4 11 1 4 11 4 8 1 2 11 1 2 11 3 8 3 8 9 12 9 12 10 13 10 13 10 14 10 14 9 15 9 15 8 15 8 69.7541 -170.2924 -51.4399 -69.7413 170.3048 51.4526 179.9999 -0.0004 -61.51 61.5059 179.9979 118.4898 -118.4943 -0.0023 0.0004 180.0007 -179.9994 0.0009 -180.0 0.0001 -0.0001 -180.0001 179.9992 -0.0006 -0.001 179.9992 -0.0005 179.9998 179.9995 -0.0002 0.0004 180.0002 180.0002 0.0001 0.0003 -179.9995 -179.9999 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.0731 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6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13236 0.85939 0.95117 0.89649 1.09650 1.22125 1.13341 0.30731 0.42789 0.36307 1.13236 0.85939 0.95117 0.89652 1.09625 1.22133 1.13353 0.30712 0.42793 0.36324 1.13226 0.85944 0.95069 0.88497 1.18238 0.98539 1.31086 0.38712 0.17692 0.51007 1.17424 0.81396 0.75663 0.32847 0.90959 0.91492 0.82416 -0.15857 -0.19943 0.21351 1.17446 0.81401 0.75698 0.61148 0.89016 0.91355 0.72113 0.17704 0.21093 0.07476 1.17437 0.81387 0.77892 0.27535 0.88927 0.87089 0.81099 0.00684 -0.05122 0.17278 1.17436 0.81402 0.75349 0.54053 0.93121 0.93746 0.76270 0.08896 0.18447 0.25491 1.17428 0.81410 0.74626 0.51800 0.91247 0.93333 0.81480 0.03891 0.19166 0.28317 1.17434 0.81417 0.75170 0.50292 0.92702 0.92826 0.78416 0.05999 0.05993 0.25052 1.17439 0.81413 0.75784 0.49995 0.94378 0.92127 0.75549 0.13146 -0.02151 0.23577 0.52930 0.26344 0.52075 0.24771 0.51868 0.26281 0.52038 0.24859 0.52039 0.24905 0.50262 0.15341 0.50257 0.15345 0.49571 0.15466 0.1857 1.7469 0.0018 1.7567 -45.3176 -45.0488 -64.0213 11.9182 0.0073 0.0031 6.1449 6.4138 -12.5587 11.9182 0.0073 0.0031 30.8471 -22.8392 0.0072 -2.6117 28.4602 0.0124 7.2190 1.2307 -0.0034 0.0010 -849.2976 -364.0463 -169.8366 71.4435 0.0323 1.0902 0.0082 0.0346 0.0053 -235.6872 -200.7253 -112.5691 -0.0047 -0.0034 10.0300 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:9,10,7,8,4,6,5,3,1,2/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18OOOC3CC3C3C3C3C3HHHHHHHH/rB:;;;s1s2s4;s3s4;s4;s6;s7;s8s9;s5;s7;s8;s9;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.445235 0.000000 2.987126 2.987051 0.000000 2.410665 2.410654 2.427476 0.000000 1.464591 1.464592 2.917234 1.510679 0.000000 3.050671 3.050622 1.399238 1.423306 2.578931 0.000000 3.483525 3.483548 3.706706 1.412958 2.517675 2.432869 0.000000 4.360278 4.360231 2.453351 2.462672 3.868735 1.417380 2.802775 0.000000 4.681214 4.681229 4.234782 2.472774 3.836498 2.835609 1.412856 2.443847 0.000000 5.031020 5.031003 3.739939 2.850070 4.359807 2.455593 2.434808 1.410580 1.411968 0.000000 2.107968 2.107973 4.006848 2.155321 1.114843 3.478344 2.570093 4.617266 3.982836 4.818823 0.000000 3.702753 3.702802 4.586265 2.163123 2.689074 3.424237 1.097427 3.900200 2.173479 3.428577 2.261865 0.000000 5.094911 5.094846 2.693010 3.454200 4.754737 2.179210 3.901263 1.098498 3.439392 2.178228 5.598864 4.998686 0.000000 5.569254 5.569284 5.329084 3.458900 4.698086 3.929959 2.180458 3.439724 1.094396 2.183052 4.640692 2.504298 4.349046 0.000000 6.092198 6.092178 4.621892 3.945584 5.455362 3.444079 3.433866 2.171690 2.182193 1.095562 5.891614 4.341650 2.500377 2.524747 0.000000 0.993020 2.732946 3.830342 3.277823 2.029068 4.006696 4.254269 5.340082 5.533751 5.982783 2.330134 4.276110 6.069772 6.360845 7.052277 0.000000 2.732855 0.993019 3.830180 3.277832 2.029073 4.006623 4.254361 5.340026 5.533829 5.982795 2.330218 4.276261 6.069676 6.360960 7.052288 2.651140 0.000000 3.905220 3.905143 0.990806 3.258041 3.901178 1.972585 4.404495 2.488612 4.675148 3.892205 4.980952 5.370495 2.297441 5.754378 4.597487 4.740348 4.740176 0.000000 2.2708546 1.0479583 0.8393866 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2818 LenP2D= 10273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.61D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -496.342319391053 -496.385176901870 -0.042857510817 -496.554239643672 -0.169062741802 -496.560793313678 -0.006553670006 -496.562881793131 -0.002088479452 -496.563202501360 -0.000320708229 -496.563209780983 -0.000007279623 -496.563213136659 -0.000003355676 -496.563185913481 0.000027223178 -496.563185940346 -0.000000026865 -496.563186003739 -0.000000063393 -496.563186024662 -0.000000020922 -496.563186029064 -0.000000004402 -496.563186029120 -0.000000000056 -496.563186029139 -0.000000000019 -496.563186029 15 4.949851529979e+02 -2.216788846814e+03 6.986039420165e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24058465. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.30524032e-02 6.87266370e-01 7.22006820e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.003256097 -0.010566030 0.019161212 -0.003244347 -0.010513345 -0.019159607 0.026583026 -0.005315496 0.000001744 0.016335892 0.010443069 -0.000058221 -0.008279171 0.002255573 0.000020536 -0.011316204 -0.001870938 -0.000007896 -0.002033129 0.001222236 0.000003919 -0.013281793 -0.001098318 -0.000008068 -0.011262452 0.011799740 0.000000609 -0.008953241 -0.003077046 0.000010911 -0.004225440 0.013502022 0.000000373 0.004670410 0.005211439 -0.000001955 -0.001039764 -0.008221224 0.000000393 -0.004271968 0.004489464 -0.000001497 -0.006215179 -0.001744684 -0.000000024 0.016860880 0.004618034 0.008864185 0.016779396 0.004579232 -0.008824983 -0.003850819 -0.015713728 -0.000001632 0.026583026 0.008878528 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -496.572808868259 -496.572988585567 -0.000179717308 -496.572976359102 0.000012226465 -496.572994861786 -0.000018502684 -496.572963420328 0.000031441459 -496.572962168284 0.000001252044 -496.572963708632 -0.000001540348 -496.572963725617 -0.000000016985 -496.572963734224 -0.000000008608 -496.572963734244 -0.000000000020 -496.572963734249 -0.000000000004 -496.572963734258 -0.000000000009 -496.572963734 12 4.942534305968e+02 -2.197297487165e+03 6.893567850201e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24057449. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 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 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 -18.782985 -18.762012 -18.762007 -10.004448 -9.967254 -9.911440 -9.909005 -9.907446 -9.906636 -9.899767 -0.966437 -0.957040 -0.902502 -0.774864 -0.697743 -0.669183 -0.610240 -0.565536 -0.527440 -0.488257 -0.476658 -0.462468 -0.439964 -0.400930 -0.394849 -0.379786 -0.349147 -0.335792 -0.317238 -0.308581 -0.294991 -0.285360 -0.283033 -0.233771 -0.228755 -0.220443 -0.191484 -0.040879 -0.025439 0.019887 0.041789 0.067569 0.092549 0.109671 0.110353 0.132807 0.139742 0.159122 0.170059 0.171712 0.178790 0.196160 0.241959 0.252108 0.274161 0.278036 0.285558 0.314552 0.341862 0.346204 0.353514 0.367646 0.370964 0.377609 0.381354 0.398179 0.413864 0.417152 0.429981 0.443144 0.465751 0.492903 0.512910 0.524981 0.553195 0.612607 0.620574 0.623684 0.648156 0.655593 0.699187 0.700064 0.724260 0.748360 0.802371 0.810291 0.866166 0.892158 0.907257 0.913233 0.927628 0.942818 0.964380 0.996248 1.026194 1.046752 1.106774 1.141726 1.173943 1.212750 1.259562 1.311844 1.453822 1.559245 1.736651 1.831917 22.274289 22.514689 22.571016 22.589290 22.660706 22.674499 22.779916 41.470125 41.521055 41.544345 29.116467 29.117714 29.118002 15.962186 15.956527 15.953599 15.956214 15.955009 15.954757 15.955926 2.511978 2.476455 2.746492 1.563714 1.649560 1.734677 1.786129 1.517104 1.667714 1.538384 1.831188 1.358995 1.401936 1.530883 1.454480 1.343780 1.309043 1.655114 1.568628 2.017865 2.031714 2.034949 1.767570 1.786248 2.244146 1.833888 1.717678 1.495737 1.606836 1.383288 1.497929 1.679504 1.470045 1.902718 1.812771 1.351317 1.280282 2.075871 1.884318 1.654780 2.010260 1.644231 0.996231 1.326192 1.395875 1.415955 1.289387 1.888377 1.402973 1.872145 1.782455 1.971072 1.762203 2.181837 1.552093 2.252392 1.717476 1.565297 1.610445 1.554373 2.388068 1.918635 1.643695 2.567142 2.047036 2.052545 3.122768 2.538585 2.609231 2.002318 2.894530 2.393823 2.362647 2.739605 3.023301 2.800692 3.134366 3.232214 2.816916 2.967626 3.020128 2.669075 2.478966 2.882196 2.959758 2.675084 2.698737 2.812972 2.636959 2.692129 3.145982 2.801980 2.867623 4.964824 5.008266 4.877034 57.409082 57.405506 57.405289 57.398366 57.395093 57.394148 57.382626 105.850718 105.851781 105.845800 4.942534305968D+02 PT476.600S 2017-08-31T07:22:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C H H H H H H H H -0.388854 -0.388845 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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 16 H 1S 2S 17 H 1S 2S 18 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 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 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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13241 0.85937 0.95163 0.91102 1.04169 1.26802 1.11474 0.27566 0.47493 0.38705 1.13241 0.85937 0.95163 0.91102 1.04161 1.26809 1.11474 0.27558 0.47498 0.38707 1.13233 0.85938 0.95324 0.90005 1.15991 0.97645 1.31170 0.39508 0.19002 0.51771 1.17430 0.81398 0.75581 0.36094 0.89795 0.90147 0.81742 -0.17022 -0.21105 0.21790 1.17459 0.81400 0.75807 0.61857 0.86701 0.91097 0.69519 0.16098 0.20807 0.07426 1.17447 0.81390 0.77632 0.33876 0.87307 0.85091 0.79969 0.00882 -0.04021 0.18458 1.17441 0.81404 0.75405 0.55620 0.92210 0.93025 0.75419 0.07875 0.17954 0.25734 1.17433 0.81415 0.74590 0.52660 0.89735 0.92734 0.80980 0.03266 0.17604 0.28523 1.17437 0.81420 0.75135 0.51757 0.91770 0.92070 0.77973 0.06417 0.06001 0.25387 1.17443 0.81416 0.75789 0.51672 0.93653 0.91259 0.74993 0.12710 -0.02444 0.23954 0.51894 0.28147 0.51629 0.26272 0.51327 0.27340 0.51581 0.25581 0.51585 0.25744 0.49031 0.16946 0.49031 0.16946 0.48680 0.16481 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C H H H H H H H H -0.416528 -0.416529 -0.395880 0.441500 -0.281708 0.219691 -0.420873 -0.389394 -0.253676 -0.204457 0.199596 0.220987 0.213336 0.228384 0.226706 0.340226 0.340226 0.348393 0.00000 1.82207226e-01 4.31295380e-01 1.17865180e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4631 1.0962 0.0003 1.1901 -42.2190 -45.4447 -65.5901 9.8309 0.0036 0.0043 8.8656 5.6400 -14.5055 9.8309 0.0036 0.0043 45.2680 -27.4443 -0.0090 -3.7017 23.4677 0.0041 5.9591 -1.7482 -0.0055 0.0029 -819.5229 -370.9111 -182.6007 57.4810 -0.0066 -7.9706 -0.0063 -0.0341 -0.0261 -248.2943 -212.3111 -119.0216 0.0059 -0.0110 3.4076 0 -496.5729637 2.75E-9 2.834E-4 6.5913407,4.1931708,-10.7845114,7.3090021,0.0027032,0.0031876 C01 [X(C7H8O3)] 0.1822072 0.4312954 0.0001179 @ 0.000084884 0.000272468 -0.000169604 0.000083232 0.000273072 0.000170355 -0.000797524 0.000167075 0.000000077 -0.000707366 0.000071317 0.000000341 0.000441980 -0.000397692 -0.000001534 0.001415031 -0.000295148 -0.000000617 0.000308721 0.000181735 0.000000067 -0.000185964 0.000076056 0.000000550 -0.000008638 -0.000015915 -0.000000138 -0.000100304 -0.000177399 -0.000000155 -0.000152499 0.000095656 -0.000000255 -0.000081963 -0.000070780 -0.000000034 -0.000083131 0.000018744 0.000000195 -0.000047215 -0.000030722 -0.000000078 -0.000000916 0.000057605 0.000000044 -0.000208395 -0.000172750 0.000085115 -0.000207644 -0.000172256 -0.000084371 0.000247710 0.000118935 0.000000041 132.0731 AuxInfo=1/0/N:9,10,7,8,4,6,5,3,1,2/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18OOOC3CC3C3C3C3C3HHHHHHHH/rB:;;;s1s2s4;s3s4;s4;s6;s7;s8s9;s5;s7;s8;s9;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000156931 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:9,10,7,8,4,6,5,3,1,2/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18OOOC3CC3C3C3C3C3HHHHHHHH/rB:;;;s1s2s4;s3s4;s4;s6;s7;s8s9;s5;s7;s8;s9;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28327.inp" -scrdir="/scratch/" chk=000156931-Freq.chk nprocshared=4 mem=3GB #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 000156931 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 1 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 (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| 0.001293 0.000278 0.007480 0.002013 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.117456e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 517.1143320986 116 272 116 37 37 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:9,10,7,8,4,6,5,3,1,2/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18OOOC3CC3C3C3C3C3HHHHHHHH/rB:;;;s1s2s4;s3s4;s4;s6;s7;s8s9;s5;s7;s8;s9;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.445234 0.000000 2.987126 2.987050 0.000000 2.410665 2.410654 2.427475 0.000000 1.464591 1.464591 2.917234 1.510680 0.000000 3.050671 3.050623 1.399237 1.423307 2.578931 0.000000 3.483525 3.483548 3.706705 1.412958 2.517675 2.432869 0.000000 4.360278 4.360230 2.453350 2.462672 3.868735 1.417379 2.802775 0.000000 4.681214 4.681229 4.234782 2.472774 3.836498 2.835609 1.412856 2.443847 0.000000 5.031020 5.031002 3.739938 2.850070 4.359807 2.455593 2.434807 1.410580 1.411969 0.000000 2.107967 2.107972 4.006847 2.155321 1.114842 3.478344 2.570093 4.617266 3.982836 4.818823 0.000000 3.702753 3.702802 4.586265 2.163124 2.689074 3.424238 1.097427 3.900201 2.173479 3.428577 2.261865 0.000000 5.094911 5.094845 2.693010 3.454200 4.754737 2.179209 3.901262 1.098497 3.439392 2.178228 5.598864 4.998686 0.000000 5.569254 5.569283 5.329083 3.458900 4.698086 3.929959 2.180458 3.439724 1.094396 2.183051 4.640693 2.504298 4.349045 0.000000 6.092197 6.092177 4.621892 3.945583 5.455362 3.444078 3.433866 2.171691 2.182193 1.095562 5.891614 4.341650 2.500377 2.524746 0.000000 0.993020 2.732946 3.830341 3.277823 2.029068 4.006696 4.254269 5.340082 5.533751 5.982783 2.330133 4.276110 6.069772 6.360845 7.052277 0.000000 2.732854 0.993019 3.830180 3.277832 2.029072 4.006623 4.254361 5.340026 5.533829 5.982796 2.330217 4.276260 6.069676 6.360960 7.052288 2.651139 0.000000 3.905220 3.905143 0.990806 3.258041 3.901179 1.972585 4.404495 2.488612 4.675149 3.892205 4.980952 5.370496 2.297441 5.754378 4.597487 4.740348 4.740177 0.000000 C7H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:9,10,7,8,4,6,5,3,1,2/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18OOOC3CC3C3C3C3C3HHHHHHHH/rB:;;;s1s2s4;s3s4;s4;s6;s7;s8s9;s5;s7;s8;s9;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 2.2708549 1.0479584 0.8393867 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= 2926 NPrTT= 15112 LenC2= 2818 LenP2D= 10273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.61D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -496.362829312303 -496.395271558560 -0.032442246257 -496.563604034593 -0.168332476033 -496.570469774387 -0.006865739794 -496.572619883934 -0.002150109547 -496.572914908376 -0.000295024442 -496.572918539343 -0.000003630967 -496.572920768239 -0.000002228896 -496.572940401602 -0.000019633363 -496.572940350138 0.000000051464 -496.572940491780 -0.000000141641 -496.572940511228 -0.000000019448 -496.572940515424 -0.000000004197 -496.572940515466 -0.000000000042 -496.572940515481 -0.000000000015 -496.572940515 15 4.942536148971e+02 -2.197297869836e+03 6.893569823250e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24057641. IVT= 60538 IEndB= 60538 NGot= 402653184 MDV= 379564356 LenX= 379564356 LenY= 379550459 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24052147. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.13D-15 1.75D-09 XBig12= 2.06D+02 6.95D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.13D-15 1.75D-09 XBig12= 5.77D+01 1.59D+00. 54 vectors produced by pass 2 Test12= 5.13D-15 1.75D-09 XBig12= 3.11D-01 1.01D-01. 54 vectors produced by pass 3 Test12= 5.13D-15 1.75D-09 XBig12= 1.23D-04 1.69D-03. 38 vectors produced by pass 4 Test12= 5.13D-15 1.75D-09 XBig12= 1.90D-08 1.59D-05. 5 vectors produced by pass 5 Test12= 5.13D-15 1.75D-09 XBig12= 1.77D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 5.13D-15 1.75D-09 XBig12= 8.44D-16 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 261 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.957 -1.077 94.022 -0.006 -0.007 46.482 203.977 -10.038 190.745 -0.011 -0.017 72.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT404.400S 2017-08-31T07:24:01.000+02:00 -18.78298 -18.76201 -18.76201 -10.00445 -9.96725 -9.91144 -9.90900 -9.90744 -9.90663 -9.89976 -0.96644 -0.95704 -0.90250 -0.77486 -0.69774 -0.66918 -0.61024 -0.56553 -0.52744 -0.48825 -0.47666 -0.46247 -0.43996 -0.40093 -0.39485 -0.37979 -0.34914 -0.33579 -0.31724 -0.30858 -0.29499 -0.28536 -0.28303 -0.23377 -0.22875 -0.22044 -0.19148 -0.04088 -0.02544 0.01989 0.04179 0.06757 0.09257 0.10967 0.11035 0.13281 0.13974 0.15913 0.17004 0.17171 0.17879 0.19617 0.24195 0.25210 0.27415 0.27811 0.28556 0.31454 0.34187 0.34621 0.35354 0.36764 0.37097 0.37762 0.38135 0.39816 0.41406 0.41715 0.42998 0.44315 0.46578 0.49290 0.51291 0.52498 0.55320 0.61260 0.62058 0.62368 0.64816 0.65555 0.69918 0.70007 0.72423 0.74836 0.80238 0.81029 0.86617 0.89217 0.90727 0.91324 0.92763 0.94282 0.96438 0.99625 1.02621 1.04676 1.10680 1.14173 1.17394 1.21275 1.25957 1.31185 1.45382 1.55924 1.73665 1.83192 22.27430 22.51469 22.57102 22.58930 22.66071 22.67451 22.77992 41.47012 41.52106 41.54435 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C H H H H H H H H -0.416534 -0.416535 -0.395880 0.441644 -0.281731 0.219572 -0.420899 -0.389349 -0.253669 -0.204484 0.199620 0.220988 0.213330 0.228372 0.226711 0.340223 0.340223 0.348397 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.076311 -0.076312 -0.047482 0.441644 -0.082111 0.219572 -0.199910 -0.176019 -0.025296 0.022226 0.00000 -2.04445735e-01 -4.21187366e-01 1.17981168e-04 1.11957344e+02 -1.07726866e+00 9.40217118e+01 -6.25017172e-03 -7.29518567e-03 4.64819334e+01 -150.5590 -12.7870 -0.0012 -0.0010 -0.0010 3.1312 14.3569 66.9352 111.3100 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 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 -150.5543 66.8512 111.2985 181.2386 210.5551 309.2198 318.6199 326.1755 351.4717 407.4411 486.4400 495.7211 563.0949 569.1948 635.6093 729.2332 740.1216 751.5947 838.9380 844.3876 921.3452 940.8339 955.4609 969.6611 1045.9626 1076.1237 1138.4710 1156.9024 1162.6159 1173.0334 1228.0085 1253.0316 1309.4427 1319.2322 1396.1160 1417.5817 1455.2792 1502.6308 1609.5284 1619.0215 2917.6158 3108.6274 3119.7353 3142.1455 3167.4551 3527.3656 3530.4549 3556.0173 1.1010 6.6489 4.6761 4.6387 5.3853 1.1579 7.8783 1.1819 3.1607 3.4387 3.3474 7.3406 7.3187 3.7870 6.0711 4.1122 3.4749 1.3276 1.4720 4.8225 2.4370 2.3767 7.4756 1.3233 2.2700 2.2757 1.0801 1.2589 1.3765 1.0827 1.4718 2.5094 1.3931 1.1067 6.4581 1.9456 2.0695 2.8134 6.4166 6.7086 1.0845 1.0884 1.0888 1.0918 1.1000 1.0667 1.0660 1.0659 0.0147 0.0175 0.0341 0.0898 0.1407 0.0652 0.4712 0.0741 0.2300 0.3363 0.4667 1.0628 1.3673 0.7229 1.4451 1.2884 1.1215 0.4419 0.6104 2.0258 1.2188 1.2395 4.0209 0.7331 1.4632 1.5527 0.8248 0.9927 1.0963 0.8778 1.3077 2.3213 1.4074 1.1348 7.4165 2.3035 2.5823 3.7427 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