Gaussian 09 GINC-KIMIK2035 CBGUSER 000088474 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:11,2,3,4,7,10,9,5,6,8,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:23OCCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s5;s1s6;s7;s8s9;s9;s2;s2;s3;s3;s4;s4;s7;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7883.inp" -scrdir="/scratch/" chk=000088474.chk nprocshared=4 mem=7GB #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 000088474 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 10 11 11 11 8 23 3 4 12 13 5 14 15 6 16 17 6 7 8 9 18 10 10 11 19 20 21 22 1.3575 0.9727 1.5361 1.5362 1.0991 1.0945 1.4961 1.0935 1.0948 1.496 1.0948 1.0935 1.3998 1.3847 1.3846 1.3965 1.0853 1.3966 1.404 1.4925 1.088 1.0954 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 3 3 3 4 4 12 2 2 2 5 5 14 2 2 2 6 6 16 3 3 6 4 4 5 5 5 9 1 1 6 7 7 10 8 8 9 9 9 9 20 20 21 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 23 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 6 7 7 5 8 8 9 18 18 6 10 10 10 11 11 9 19 19 20 21 22 21 22 22 108.932 106.7416 109.0476 112.4394 109.0445 112.4345 107.0727 101.1531 111.393 111.1864 112.5783 110.1371 110.1266 101.1547 111.1807 111.2639 110.1451 112.7069 110.1242 110.8715 128.0322 121.0588 110.863 128.0428 121.0561 118.276 120.4687 121.255 121.3181 120.4011 118.2806 120.6659 119.7121 119.6212 120.6572 119.7853 119.5558 111.2933 110.996 110.0554 106.9891 108.6016 108.8054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 23 23 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 14 14 15 15 2 2 16 16 17 17 3 3 7 7 3 3 6 6 4 4 5 5 5 5 18 18 1 1 6 6 7 7 11 11 7 7 7 10 10 10 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 6 10 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 6 7 6 7 6 7 5 8 5 8 5 8 4 8 4 8 9 18 9 18 1 10 1 10 10 11 10 11 9 19 9 19 8 19 8 19 20 21 22 20 21 22 179.9373 0.1132 -29.0978 -148.9346 87.8224 88.5696 -31.2672 -154.5102 -152.8353 87.3279 -35.9151 29.1139 -87.8139 149.043 -88.5555 154.5167 31.3736 152.8545 35.9267 -87.2164 18.0746 -164.1614 137.0624 -45.1735 -99.6121 78.1519 -18.115 164.1391 99.5694 -78.1766 -137.0107 45.2434 0.0269 177.9548 -177.9173 0.0107 -178.1559 1.6437 -0.5949 179.2047 -1.7003 178.1274 -179.2416 0.5862 0.5803 -179.7272 -179.2176 0.4748 179.2335 -0.2828 -0.5959 179.8878 0.014 179.5314 -179.6787 -0.1614 26.5638 145.6077 -93.8832 -153.7405 -34.6966 85.8125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20770 LenC2= 3953 LenP2D= 14096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.31D-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 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00444 0.00865 0.01127 0.01414 0.01606 0.01699 0.02088 0.02107 0.02213 0.02219 0.02225 0.02247 0.03190 0.03452 0.05000 0.05277 0.05888 0.05977 0.07025 0.07165 0.07264 0.07350 0.08134 0.08241 0.09356 0.10962 0.15635 0.16000 0.16000 0.16011 0.16052 0.16631 0.21539 0.22375 0.23244 0.24307 0.24482 0.25006 0.25225 0.27889 0.28123 0.30699 0.32357 0.33615 0.33937 0.34178 0.34201 0.34262 0.34290 0.34339 0.34367 0.34448 0.34477 0.35083 0.35446 0.39890 0.41864 0.43790 0.45368 0.46942 0.47940 0.50837 0.52940 RFO step: Lambda=-1.74305741D-06. 1 2 3 0.00158215 0.00000214 0.00000000 0.00000201 0.00000067 0.00000067 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.66514 1.87022 2.95146 2.95211 2.09054 2.08649 2.88281 2.08865 2.09703 2.87118 2.09643 2.08601 2.67390 2.66473 2.66083 2.68374 2.07220 2.67802 2.68071 2.87333 2.07818 2.08655 2.08800 2.09339 1.92935 1.83762 1.90557 1.96652 1.90414 1.96721 1.88164 1.80358 1.96888 1.93246 1.97488 1.91928 1.86566 1.79170 1.94154 1.97510 1.92609 1.96971 1.86123 1.91311 2.25220 2.11774 1.94549 2.25775 2.07990 2.08750 2.10632 2.08933 2.04857 2.14024 2.09434 2.07830 2.10781 2.09695 2.10853 2.09183 2.08282 1.94210 1.94893 1.94036 1.88459 1.87250 1.87185 -3.12885 0.00462 -0.46500 -2.60392 1.58931 1.57731 -0.56161 -2.65157 -2.61577 1.52850 -0.56146 0.45578 -1.60411 2.58410 -1.58750 2.63580 0.54082 2.60610 0.54622 -1.54876 0.30001 -2.85930 2.43492 -0.72439 -1.76350 1.36037 -0.28390 2.86781 1.78686 -1.34461 -2.41589 0.73583 -0.00979 3.12284 -3.13527 -0.00264 -3.12440 0.02607 -0.00235 -3.13506 -0.00912 3.14037 -3.13992 0.00957 0.00037 3.12508 3.13317 -0.02530 3.13823 -0.00740 -0.01169 3.12586 0.00662 -3.13095 -3.11820 0.02741 0.45319 2.56045 -1.63290 -2.70546 -0.59820 1.49164 0.00065 -0.00013 -0.00003 0.00009 -0.00012 -0.00002 -0.00018 -0.00004 -0.00010 -0.00025 -0.00014 0.00004 0.00012 0.00017 -0.00014 -0.00013 -0.00008 -0.00001 0.00020 0.00004 -0.00011 -0.00008 -0.00006 -0.00005 -0.00005 -0.00003 0.00001 0.00002 0.00005 0.00002 -0.00007 0.00000 -0.00004 0.00000 -0.00001 0.00002 0.00004 0.00001 0.00002 -0.00006 0.00004 -0.00002 0.00002 0.00001 0.00004 -0.00005 0.00000 0.00004 -0.00003 0.00007 -0.00005 -0.00002 0.00007 -0.00017 0.00010 -0.00006 0.00004 0.00002 -0.00002 0.00012 -0.00010 0.00007 0.00007 -0.00002 -0.00011 -0.00001 -0.00001 0.00003 0.00004 -0.00001 0.00003 0.00001 0.00003 0.00007 0.00005 -0.00004 0.00000 -0.00001 0.00002 -0.00003 -0.00003 0.00001 -0.00005 -0.00004 0.00005 -0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00007 0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00103 0.00020 -0.00012 -0.00014 -0.00011 -0.00008 -0.00025 0.00003 0.00013 -0.00050 0.00012 0.00003 -0.00011 -0.00016 -0.00002 -0.00013 -0.00003 -0.00054 0.00005 -0.00015 -0.00010 -0.00005 -0.00005 0.00002 -0.00048 -0.00011 0.00030 -0.00029 0.00011 -0.00031 0.00032 0.00029 0.00024 -0.00002 0.00007 0.00008 -0.00062 0.00029 0.00009 0.00016 0.00041 -0.00020 -0.00069 -0.00014 0.00011 0.00003 0.00013 0.00024 -0.00036 0.00009 0.00010 -0.00019 -0.00051 -0.00001 0.00053 0.00000 -0.00005 0.00004 -0.00029 0.00011 0.00018 0.00005 0.00006 -0.00012 0.00027 -0.00013 -0.00014 0.00021 0.00033 0.00072 0.00031 0.00096 0.00093 0.00053 0.00118 0.00135 0.00095 0.00160 -0.00091 -0.00159 -0.00087 -0.00125 -0.00193 -0.00121 -0.00153 -0.00221 -0.00150 -0.00020 0.00016 0.00031 0.00068 -0.00037 -0.00001 0.00074 -0.00016 0.00119 0.00028 0.00046 -0.00044 -0.00035 0.00046 -0.00068 0.00013 -0.00041 -0.00011 -0.00001 0.00028 0.00084 0.00073 -0.00013 -0.00023 0.00000 -0.00017 -0.00029 -0.00046 0.00012 -0.00011 0.00023 0.00000 -0.00012 0.00012 0.00006 0.00029 -0.00019 0.00023 0.00002 -0.00036 0.00006 -0.00016 0.00088 -0.00033 -0.00002 0.00054 -0.00029 -0.00002 -0.00039 -0.00006 -0.00033 -0.00061 -0.00045 0.00016 0.00044 0.00045 -0.00025 -0.00020 -0.00015 0.00017 0.00047 0.00015 -0.00024 -0.00017 -0.00013 -0.00011 -0.00041 0.00058 -0.00009 0.00008 0.00062 0.00017 -0.00130 -0.00005 -0.00060 0.00000 -0.00048 0.00041 0.00071 0.00009 0.00043 -0.00095 0.00055 -0.00052 0.00041 0.00036 -0.00011 -0.00026 0.00014 -0.00008 -0.00006 0.00032 -0.00032 0.00000 0.00035 -0.00061 0.00026 -0.00021 0.00018 0.00004 -0.00006 0.00070 -0.00064 0.00033 0.00033 0.00004 -0.00094 0.00009 0.00010 0.00159 0.00153 0.00180 0.00275 0.00225 0.00279 0.00374 0.00324 0.00115 0.00209 0.00160 -0.00199 -0.00289 -0.00306 -0.00250 -0.00339 -0.00357 -0.00139 -0.00229 -0.00247 -0.00085 -0.00102 -0.00188 -0.00206 -0.00101 -0.00119 0.00163 0.00132 0.00243 0.00212 0.00299 0.00268 -0.00048 -0.00020 -0.00032 -0.00005 0.00026 -0.00070 0.00008 -0.00089 0.00045 0.00052 0.00012 0.00019 -0.00025 0.00026 0.00070 0.00122 -0.00030 0.00063 -0.00037 0.00056 0.00039 -0.00053 -0.00012 -0.00104 -0.00055 -0.00128 -0.00090 -0.00003 -0.00077 -0.00039 0.00191 -0.00013 -0.00014 0.00040 -0.00040 -0.00010 -0.00063 -0.00003 -0.00021 -0.00111 -0.00034 0.00019 0.00033 0.00030 -0.00027 -0.00033 -0.00018 -0.00037 0.00052 -0.00001 -0.00034 -0.00023 -0.00018 -0.00009 -0.00089 0.00047 0.00021 -0.00021 0.00073 -0.00014 -0.00097 0.00024 -0.00037 -0.00002 -0.00041 0.00049 0.00008 0.00038 0.00052 -0.00079 0.00096 -0.00072 -0.00028 0.00022 0.00001 -0.00022 0.00027 0.00016 -0.00042 0.00041 -0.00022 -0.00019 -0.00016 -0.00062 0.00078 -0.00021 0.00013 0.00008 -0.00035 0.00081 -0.00046 0.00038 0.00040 -0.00008 -0.00067 -0.00004 -0.00004 0.00181 0.00185 0.00252 0.00306 0.00321 0.00372 0.00427 0.00442 0.00250 0.00305 0.00320 -0.00290 -0.00448 -0.00394 -0.00375 -0.00532 -0.00479 -0.00293 -0.00450 -0.00397 -0.00105 -0.00087 -0.00157 -0.00138 -0.00139 -0.00120 0.00237 0.00116 0.00362 0.00241 0.00346 0.00224 -0.00083 0.00025 -0.00100 0.00008 -0.00014 -0.00081 0.00007 -0.00060 0.00129 0.00126 0.00000 -0.00004 -0.00025 0.00009 0.00042 0.00076 -0.00018 0.00051 -0.00014 0.00056 0.00028 -0.00042 -0.00006 -0.00075 -0.00073 -0.00105 -0.00089 -0.00039 -0.00071 -0.00055 2.66705 1.87009 2.95132 2.95251 2.09014 2.08639 2.88217 2.08861 2.09683 2.87006 2.09610 2.08620 2.67423 2.66502 2.66056 2.68342 2.07201 2.67765 2.68122 2.87332 2.07785 2.08632 2.08782 2.09330 1.92846 1.83809 1.90578 1.96631 1.90487 1.96707 1.88066 1.80382 1.96851 1.93244 1.97447 1.91977 1.86574 1.79209 1.94206 1.97432 1.92706 1.96899 1.86095 1.91333 2.25221 2.11752 1.94576 2.25791 2.07949 2.08791 2.10610 2.08914 2.04841 2.13962 2.09513 2.07809 2.10794 2.09703 2.10818 2.09264 2.08236 1.94248 1.94932 1.94029 1.88392 1.87246 1.87181 -3.12704 0.00647 -0.46249 -2.60086 1.59252 1.58103 -0.55735 -2.64715 -2.61326 1.53154 -0.55826 0.45288 -1.60858 2.58016 -1.59125 2.63048 0.53604 2.60317 0.54171 -1.55273 0.29896 -2.86017 2.43336 -0.72577 -1.76489 1.35917 -0.28153 2.86897 1.79048 -1.34221 -2.41243 0.73807 -0.01061 3.12310 -3.13627 -0.00256 -3.12454 0.02526 -0.00228 -3.13566 -0.00782 -3.14156 -3.13993 0.00953 0.00012 3.12518 3.13358 -0.02455 3.13805 -0.00689 -0.01183 3.12642 0.00690 -3.13137 -3.11826 0.02666 0.45246 2.55940 -1.63378 -2.70585 -0.59891 1.49109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000649 0.000084 0.006975 0.001582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.427425e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 10 11 11 11 8 23 3 4 12 13 5 14 15 6 16 17 6 7 8 9 18 10 10 11 19 20 21 22 1.4103 0.9897 1.5618 1.5622 1.1063 1.1041 1.5255 1.1053 1.1097 1.5194 1.1094 1.1039 1.415 1.4101 1.408 1.4202 1.0966 1.4171 1.4186 1.5205 1.0997 1.1042 1.1049 1.1078 -DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 3 3 3 4 4 12 2 2 2 5 5 14 2 2 2 6 6 16 3 3 6 4 4 5 5 5 9 1 1 6 7 7 10 8 8 9 9 9 9 20 20 21 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 23 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 6 7 7 5 8 8 9 18 18 6 10 10 10 11 11 9 19 19 20 21 22 21 22 22 110.5435 105.288 109.1809 112.6735 109.0994 112.7128 107.8099 103.3373 112.8083 110.7216 113.1524 109.9665 106.8943 102.657 111.242 113.1651 110.3571 112.856 106.6404 109.613 129.0416 121.3377 111.4681 129.3597 119.1698 119.6049 120.6832 119.71 117.3746 122.6268 119.997 119.0778 120.7686 120.1466 120.8099 119.8528 119.3369 111.2741 111.6653 111.1747 107.9793 107.2861 107.2491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 23 23 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 14 14 15 15 2 2 16 16 17 17 3 3 7 7 3 3 6 6 4 4 5 5 5 5 18 18 1 1 6 6 7 7 11 11 7 7 7 10 10 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 6 10 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 6 7 6 7 6 7 5 8 5 8 5 8 4 8 4 8 9 18 9 18 1 10 1 10 10 11 10 11 9 19 9 19 8 19 8 19 20 21 22 20 21 -179.2701 0.2645 -26.6428 -149.1939 91.0605 90.373 -32.1782 -151.9237 -149.8725 87.5764 -32.1691 26.114 -91.9085 148.058 -90.9571 151.0204 30.9869 149.3185 31.296 -88.7374 17.1894 -163.8259 139.5109 -41.5044 -101.0413 77.9434 -16.2665 164.3134 102.3793 -77.0407 -138.4203 42.1597 -0.5608 178.9257 -179.6376 -0.1511 -179.015 1.4939 -0.1347 -179.6258 -0.5224 -180.0698 -179.9043 0.5483 0.0212 179.0541 179.5173 -1.4498 179.8075 -0.4242 -0.6698 179.0985 0.3791 -179.3905 -178.66 1.5705 25.9659 146.703 -93.5581 -155.0115 -34.2745 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,2,3,4,7,10,9,5,6,8,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:23OCCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s5;s1s6;s7;s8s9;s9;s2;s2;s3;s3;s4;s4;s7;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.400249 0.000000 4.768817 1.536106 0.000000 3.012356 1.536163 2.465537 0.000000 3.670543 2.342403 1.496055 2.385123 0.000000 2.390366 2.342422 2.385303 1.495986 1.399761 0.000000 4.185849 3.691393 2.589999 3.698832 1.384676 2.424166 0.000000 1.357503 3.691312 3.698892 2.589970 2.424053 1.384583 2.828415 0.000000 3.673532 4.657280 3.821898 4.250685 2.387382 2.768585 1.396498 2.433420 0.000000 2.390025 4.657330 4.250807 3.821970 2.768592 2.387465 2.433419 1.396620 1.404021 0.000000 4.893722 6.070819 5.086371 5.741989 3.758308 4.260948 2.498736 3.793207 1.492457 2.504018 0.000000 4.694757 1.099052 2.160898 2.160907 2.815701 2.815558 4.034027 4.033668 4.951427 4.951328 6.315993 0.000000 5.209911 1.094538 2.200268 2.200258 3.294310 3.294348 4.626705 4.626686 5.650282 5.650371 7.052395 1.764163 0.000000 5.604840 2.186496 1.093498 3.379188 2.165673 3.239439 2.885092 4.477765 4.215544 4.857206 5.308926 2.359775 2.738534 0.000000 5.262108 2.184922 1.094833 2.954520 2.136496 2.973384 3.035995 4.225902 4.263014 4.739592 5.447617 3.046664 2.431719 1.793962 0.000000 3.280094 2.184907 2.954387 1.094842 2.972975 2.136542 4.225491 3.036270 4.739249 4.263184 6.202418 3.046650 2.431651 3.985202 3.054152 0.000000 2.906421 2.184931 3.378599 1.093495 3.240151 2.167173 4.479112 2.887556 4.859204 4.218106 6.336434 2.358027 2.736133 4.145624 3.984647 1.793941 0.000000 5.271021 4.219992 2.867199 4.532676 2.149249 3.408297 1.085309 3.913628 2.168148 3.423363 2.724378 4.525764 5.055206 2.833219 3.171474 5.032327 5.363131 0.000000 2.633813 5.684368 5.337915 4.731312 3.856485 3.377142 3.413257 2.154967 2.159161 1.087984 2.701262 5.940984 6.669067 5.933436 5.804343 5.111118 4.996213 4.316709 0.000000 5.744086 6.268664 5.141670 6.199192 4.000950 4.776662 2.639531 4.552493 2.148170 3.382847 1.095384 6.428606 7.233167 5.141361 5.524895 6.736489 6.828409 2.449737 3.706694 0.000000 4.942156 6.704430 5.881435 6.248551 4.484188 4.757731 3.347455 4.039000 2.144481 2.670908 1.095381 6.843391 7.735456 6.102296 6.347925 6.768438 6.690189 3.685242 2.480894 1.760938 0.000000 5.284396 6.595053 5.542858 6.197848 4.263522 4.748115 3.041429 4.251445 2.132033 2.987625 1.094458 6.988436 7.503482 5.860522 5.705342 6.486606 6.878054 3.185883 3.064051 1.778353 1.780620 0.000000 0.972678 5.318580 5.563613 3.968756 4.333395 3.185525 4.591902 1.909378 3.794964 2.396794 4.787885 5.578606 6.159998 6.358459 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1.11357 1.12365 1.13983 1.16254 1.18772 1.22934 1.27446 1.30005 1.32355 1.40275 1.45181 1.73775 22.31578 22.55374 22.57416 22.61660 22.64591 22.65938 22.70691 22.72493 22.75802 22.84906 41.53018 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78741 -9.95083 -9.90138 -9.89142 -9.88840 -9.88530 -9.88456 -9.88134 -9.88096 -9.88079 -9.87864 -0.98788 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13222 0.85951 0.94638 0.87724 1.15249 1.02177 1.31519 0.34669 0.23840 0.51986 1.17428 0.81422 0.72602 0.61208 0.90638 0.84320 0.91952 0.18253 0.05661 0.22484 1.17421 0.81418 0.72496 0.62939 0.86558 0.91156 0.92714 0.10994 0.16271 0.24413 1.17421 0.81419 0.72538 0.62134 0.86778 0.90332 0.93022 0.11595 0.13567 0.24658 1.17437 0.81378 0.75993 0.36558 0.93424 0.91371 0.76001 -0.10410 -0.19425 0.19819 1.17426 0.81382 0.74981 0.38856 0.90632 0.92213 0.81363 -0.02608 -0.10185 0.22263 1.17426 0.81397 0.74251 0.56226 0.92626 0.93417 0.80613 0.18856 0.26933 0.25953 1.17433 0.81381 0.77320 0.28473 0.97927 0.78622 0.81986 -0.00071 0.00571 0.19365 1.17437 0.81401 0.76067 0.33531 0.91624 0.91970 0.76133 -0.15006 -0.27629 0.19513 1.17425 0.81404 0.73971 0.55263 0.90692 0.92489 0.83674 0.17746 0.22236 0.29756 1.17415 0.81429 0.72527 0.71796 0.89278 0.93327 0.92975 0.16509 0.24071 0.23341 0.51799 0.25831 0.52033 0.25893 0.51777 0.25548 0.51640 0.25181 0.51676 0.25147 0.51690 0.24335 0.52150 0.22424 0.51967 0.26111 0.51449 0.25983 0.51458 0.26542 0.51268 0.25301 0.49365 0.15110 1.2735 -0.0869 0.0802 1.2790 -59.2223 -60.6351 -67.3994 5.7211 -0.2571 -0.3383 3.1966 1.7838 -4.9804 5.7211 -0.2571 -0.3383 6.0546 14.6748 1.8334 21.2428 7.9010 0.6696 -4.6797 1.9020 -1.8393 -0.0174 -1477.7688 -719.8635 -101.6716 9.9965 -5.6391 62.1590 1.0238 2.2213 -0.8469 -357.6098 -260.7071 -152.2840 -3.4229 -0.6686 0.7262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,2,3,4,7,10,9,5,6,8,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:23OCCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s5;s1s6;s7;s8s9;s9;s2;s2;s3;s3;s4;s4;s7;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.452634 0.000000 4.802073 1.561844 0.000000 3.021107 1.562192 2.483236 0.000000 3.705572 2.421944 1.525515 2.425738 0.000000 2.407867 2.406045 2.403836 1.519362 1.414966 0.000000 4.244306 3.794906 2.650579 3.764238 1.410114 2.462914 0.000000 1.410333 3.780428 3.733486 2.646610 2.434515 1.408050 2.834734 0.000000 3.771406 4.797788 3.910888 4.353915 2.446215 2.847723 1.420176 2.465763 0.000000 2.480433 4.777653 4.317459 3.906025 2.806248 2.446659 2.446923 1.417148 1.418569 0.000000 5.027964 6.239902 5.205463 5.873089 3.846047 4.368047 2.556985 3.855745 1.520500 2.547693 0.000000 4.771729 1.106267 2.190556 2.189802 2.915647 2.904588 4.159374 4.150700 5.118216 5.100059 6.515318 0.000000 5.253900 1.104125 2.233370 2.234169 3.365992 3.349776 4.724250 4.710872 5.782237 5.763017 7.211743 1.786087 0.000000 5.668441 2.235917 1.105264 3.422973 2.207867 3.286186 2.945834 4.534096 4.306711 4.936556 5.428113 2.422379 2.797291 0.000000 5.319693 2.212983 1.109702 3.000959 2.171350 3.009723 3.099850 4.279870 4.358701 4.821159 5.567099 3.074997 2.447435 1.779301 0.000000 3.271192 2.219682 3.014600 1.109385 3.045421 2.170693 4.327175 3.096668 4.869236 4.361835 6.359869 3.076350 2.453763 4.061836 3.147394 0.000000 2.885367 2.239579 3.419696 1.103871 3.294479 2.197698 4.550636 2.941074 4.960646 4.295483 6.467112 2.421955 2.809178 4.222552 4.049401 1.775004 0.000000 5.340747 4.327919 2.940665 4.608372 2.183795 3.456794 1.096560 3.931283 2.182425 3.441559 2.764400 4.648009 5.162669 2.893324 3.247348 5.153891 5.446230 0.000000 2.735002 5.810356 5.415633 4.819480 3.905940 3.441470 3.442229 2.183859 2.179541 1.099727 2.744371 6.094045 6.788598 6.024185 5.900985 5.212065 5.070752 4.348616 0.000000 5.882334 6.441788 5.264468 6.333366 4.093234 4.888341 2.701872 4.621027 2.179302 3.433225 1.104153 6.634596 7.398877 5.264130 5.639618 6.898683 6.969304 2.486836 3.758268 0.000000 5.097644 6.895199 6.016663 6.397172 4.589631 4.884585 3.418615 4.121667 2.184777 2.729738 1.104921 7.070353 7.918364 6.244794 6.482736 6.934840 6.839085 3.736385 2.529636 1.786944 0.000000 5.436747 6.777185 5.678748 6.347924 4.365399 4.869158 3.117701 4.330473 2.180808 3.050325 1.107776 7.197589 7.670724 5.989300 5.842567 6.665865 7.024150 3.250168 3.130180 1.781355 1.781549 0.000000 0.989678 5.404899 5.645055 4.002937 4.418363 3.244064 4.706554 1.986984 3.945803 2.535782 4.979479 5.687180 6.232345 6.471224 6.153316 4.224993 3.845323 5.788680 2.365850 5.922714 4.863180 5.339502 0.000000 1.6863160 0.9483178 0.6192369 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20770 LenC2= 3937 LenP2D= 13957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.90D-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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.621038026776 -462.700033887261 -0.078995860484 -462.853487285224 -0.153453397963 -462.858077999854 -0.004590714630 -462.865038931291 -0.006960931436 -462.865427865750 -0.000388934459 -462.865433805202 -0.000005939453 -462.865437443216 -0.000003638014 -462.865441103610 -0.000003660394 -462.865441025001 0.000000078609 -462.865441213144 -0.000000188142 -462.865441230939 -0.000000017795 -462.865441235792 -0.000000004853 -462.865441235919 -0.000000000127 -462.865441235922 -0.000000000003 -462.865441235917 0.000000000005 -462.865441236 16 4.613076482245e+02 -2.270287426544e+03 7.498574234012e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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. 5.01024159e-01 -3.41839806e-02 3.15410461e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.022510839 0.028597898 0.000485508 -0.019068001 -0.003869433 -0.002142116 -0.003269785 0.003426504 -0.005164778 -0.002300436 -0.001453159 -0.005361850 0.002564906 -0.001265646 0.002683491 -0.011490730 0.004728129 0.001585893 0.000626089 -0.006730284 0.000223598 0.012466107 -0.022273239 0.000626873 0.010321457 0.001846523 -0.002551523 0.007659601 -0.005681882 -0.000079969 0.007488365 -0.001722804 -0.003537914 -0.000259833 -0.000040261 -0.004816725 -0.007057350 -0.001156960 0.001976089 -0.000198337 -0.008484845 -0.000063044 -0.002000743 -0.005692411 0.006677280 -0.004276320 0.005515878 0.006314965 -0.002977010 0.007834284 0.000518512 0.003321353 -0.006634870 -0.000686763 0.007210172 0.004415288 -0.000973894 0.001063350 -0.005795636 -0.000116409 0.005815597 0.003691440 -0.001134013 0.006586380 -0.001424263 0.006025831 0.010286008 0.012169749 -0.000489044 0.028597898 0.007498647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -462.875885046005 -462.875947150994 -0.000062104989 -462.875939862029 0.000007288965 -462.875960435997 -0.000020573968 -462.875964437623 -0.000004001627 -462.875964293110 0.000000144513 -462.875964559513 -0.000000266403 -462.875964568204 -0.000000008690 -462.875964573922 -0.000000005718 -462.875964573957 -0.000000000035 -462.875964573973 -0.000000000015 -462.875964573972 0.000000000001 -462.875964574 12 4.604839134858e+02 -2.248428748786e+03 7.394592673420e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785909 -9.957084 -9.910091 -9.899894 -9.896505 -9.894111 -9.892221 -9.889353 -9.888914 -9.888640 -9.887597 -0.961865 -0.782555 -0.734127 -0.679710 -0.657996 -0.626423 -0.597244 -0.553908 -0.515648 -0.502259 -0.464702 -0.438655 -0.418326 -0.405799 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41.524266 29.117033 15.955732 15.956793 15.954006 15.954166 15.952821 15.957297 15.958733 15.957320 15.956107 15.954140 2.582338 1.479704 1.435537 1.626827 1.501173 1.506915 1.532942 1.618498 1.376092 1.515849 1.590000 1.207818 1.102048 1.082420 0.946752 1.235574 1.393901 1.080343 1.422036 1.272822 1.639903 1.443313 1.341346 1.308890 1.482617 1.721147 1.312324 1.242282 1.566396 1.436770 1.564239 1.452277 1.223040 1.106278 1.554278 1.229137 1.218883 1.092183 1.546819 1.146837 1.181468 1.148333 1.243056 0.957330 1.205224 1.312350 1.792295 1.030527 1.036140 1.225627 1.362360 1.546277 1.509965 1.251974 1.400551 1.410349 1.418777 1.465230 1.324890 1.499980 1.311318 1.379395 1.595110 1.806171 2.308791 2.323478 1.483964 2.143888 1.995418 1.782259 2.221214 2.100638 2.745457 2.105374 1.724017 2.102142 1.749067 1.881986 1.944864 2.566094 2.289174 2.652654 2.910940 2.150815 2.479750 2.371824 2.385741 2.353487 2.554820 2.955529 3.157144 3.084380 2.837873 3.139029 3.011094 2.962360 2.822242 2.622909 2.543940 2.549801 2.705036 2.662437 2.765741 3.004379 2.900685 2.751457 2.621779 2.638436 2.704030 2.883634 2.768012 5.071037 57.411018 57.415695 57.413368 57.411755 57.396140 57.398953 57.377579 57.390145 57.394866 57.387474 105.845785 4.604839134858D+02 PT434.200S 2017-06-16T03:42:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C C C H H H H H H H H H H H H -0.409732 -0.459675 -0.563790 -0.534644 0.378545 0.136768 -0.676989 0.169939 0.549579 -0.646573 -0.826667 0.223701 0.220739 0.226751 0.231793 0.231771 0.239747 0.254258 0.219228 0.225678 0.220005 0.234319 0.355249 0.00000 -9.89411 -9.89222 -9.88935 -9.88891 -9.88864 -9.88760 -0.96186 -0.78256 -0.73413 -0.67971 -0.65800 -0.62642 -0.59724 -0.55391 -0.51565 -0.50226 -0.46470 -0.43866 -0.41833 -0.40580 -0.36896 -0.36215 -0.36012 -0.35102 -0.34265 -0.33668 -0.31499 -0.30680 -0.29806 -0.29283 -0.28774 -0.28481 -0.26292 -0.19916 -0.18501 -0.02352 -0.01662 0.03626 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78591 -9.95708 -9.91009 -9.89989 -9.89651 -9.89411 -9.89222 -9.88935 -9.88891 -9.88864 -9.88760 -0.96186 -0.78256 -0.73413 -0.67971 -0.65800 -0.62642 -0.59724 -0.55391 -0.51565 -0.50226 -0.46470 -0.43866 -0.41833 -0.40580 -0.36896 -0.36215 -0.36012 -0.35102 -0.34265 -0.33668 -0.31499 -0.30680 -0.29806 -0.29283 -0.28774 -0.28481 -0.26292 -0.19916 -0.18501 -0.02352 -0.01662 0.03626 0.08541 0.09710 0.10482 0.11068 0.11711 0.11855 0.14870 0.15202 0.16201 0.16421 0.16823 0.17770 0.18368 0.19610 0.20087 0.21943 0.22334 0.23392 0.24378 0.25310 0.25599 0.27129 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1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13231 0.85944 0.94851 0.89795 1.14332 0.99222 1.31699 0.36482 0.24796 0.53268 1.17433 0.81426 0.72507 0.62898 0.89523 0.83169 0.91704 0.17198 0.06335 0.22527 1.17428 0.81420 0.72277 0.65700 0.84832 0.90240 0.91906 0.11415 0.17160 0.22918 1.17427 0.81421 0.72365 0.64518 0.85144 0.89570 0.92385 0.11704 0.14328 0.23107 1.17442 0.81384 0.75767 0.40681 0.91842 0.90414 0.75538 -0.09616 -0.18671 0.20816 1.17433 0.81386 0.75014 0.42081 0.89638 0.91282 0.80020 -0.04369 -0.11455 0.22739 1.17432 0.81402 0.74207 0.58071 0.90988 0.92608 0.79900 0.17269 0.25680 0.26617 1.17444 0.81385 0.76986 0.35421 0.96135 0.75874 0.81472 0.01117 0.00157 0.20435 1.17443 0.81406 0.75894 0.37332 0.90242 0.90789 0.75759 -0.15064 -0.26435 0.20113 1.17430 0.81409 0.73962 0.56146 0.89862 0.91659 0.82722 0.17059 0.18939 0.29645 1.17420 0.81432 0.72317 0.73295 0.87932 0.92715 0.92341 0.16651 0.24377 0.23481 0.51467 0.26352 0.51541 0.26966 0.51320 0.26338 0.51065 0.26577 0.51066 0.26457 0.51224 0.24865 0.51636 0.24023 0.51367 0.26939 0.51065 0.26460 0.51041 0.26898 0.50742 0.25951 0.48557 0.16242 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C C C H H H H H H H H H H H H -0.436216 -0.447195 -0.552952 -0.519703 0.344033 0.162311 -0.641745 0.135756 0.525208 -0.588310 -0.819619 0.221809 0.214935 0.223427 0.223575 0.224773 0.239109 0.243415 0.216935 0.224758 0.220608 0.233072 0.352016 0.00000 4.88499181e-01 -4.77739536e-02 1.79500221e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2416 -0.1214 0.0456 1.2484 -58.1776 -60.1109 -68.1438 5.5347 -0.3194 -0.4319 3.9665 2.0333 -5.9997 5.5347 -0.3194 -0.4319 6.5999 17.9108 1.8221 21.3476 6.5606 1.1034 -5.1142 1.9744 -2.0706 -0.1921 -1528.7224 -719.0425 -102.7584 12.5960 -7.0655 68.8079 -1.0158 1.9606 -1.9744 -372.1639 -274.5535 -156.9090 -4.3498 -1.7895 2.6382 0 -462.8759646 4.078E-9 1.948E-4 2.9489817,1.5116726,-4.4606543,4.1149104,-0.237482,-0.3211204 C01 [X(C10H12O1)] 0.4884992 -0.047774 0.01795 @ 0.000015968 0.000739098 0.000051937 0.000099835 -0.000024746 -0.000148238 0.000128958 -0.000017678 0.000192610 0.000301288 0.000027558 0.000395789 -0.000327378 -0.000228622 -0.000050723 -0.000180412 0.000307069 -0.000032410 0.000270407 0.000078820 -0.000062400 -0.000040661 -0.000911432 0.000012994 -0.000002408 -0.000318474 0.000070346 -0.000044466 0.000482924 -0.000040519 -0.000007410 0.000003454 0.000014834 -0.000117414 -0.000055995 0.000142433 -0.000014947 -0.000007772 -0.000075664 0.000013770 0.000091811 -0.000067230 -0.000008779 0.000039505 -0.000099065 -0.000003746 0.000004018 -0.000153375 0.000001967 -0.000042786 -0.000117810 -0.000024365 0.000072245 0.000038591 -0.000014054 -0.000145372 0.000033047 0.000068510 0.000098342 -0.000012050 0.000000470 -0.000110999 -0.000010321 -0.000020392 0.000009632 -0.000047922 -0.000094739 -0.000090599 -0.000034852 136.1064 AuxInfo=1/0/N:11,2,3,4,7,10,9,5,6,8,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:23OCCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s5;s1s6;s7;s8s9;s9;s2;s2;s3;s3;s4;s4;s7;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000088474 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,2,3,4,7,10,9,5,6,8,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:23OCCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s5;s1s6;s7;s8s9;s9;s2;s2;s3;s3;s4;s4;s7;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19140.inp" -scrdir="/scratch/" chk=000088474-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 000088474 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000914 0.000195 0.057898 0.014000 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.547542e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 585.6096372981 134 312 134 40 40 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,2,3,4,7,10,9,5,6,8,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:23OCCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s5;s1s6;s7;s8s9;s9;s2;s2;s3;s3;s4;s4;s7;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.452634 0.000000 4.802073 1.561844 0.000000 3.021108 1.562191 2.483235 0.000000 3.705572 2.421943 1.525514 2.425738 0.000000 2.407868 2.406045 2.403835 1.519363 1.414965 0.000000 4.244306 3.794905 2.650579 3.764238 1.410114 2.462914 0.000000 1.410333 3.780427 3.733485 2.646610 2.434514 1.408049 2.834734 0.000000 3.771406 4.797788 3.910888 4.353915 2.446215 2.847723 1.420176 2.465763 0.000000 2.480433 4.777653 4.317458 3.906025 2.806248 2.446659 2.446923 1.417148 1.418569 0.000000 5.027963 6.239901 5.205462 5.873089 3.846046 4.368046 2.556985 3.855745 1.520499 2.547693 0.000000 4.771729 1.106267 2.190556 2.189801 2.915646 2.904588 4.159374 4.150700 5.118216 5.100059 6.515318 0.000000 5.253900 1.104125 2.233371 2.234168 3.365992 3.349776 4.724250 4.710872 5.782237 5.763017 7.211742 1.786087 0.000000 5.668442 2.235917 1.105264 3.422973 2.207868 3.286187 2.945835 4.534097 4.306711 4.936557 5.428113 2.422379 2.797292 0.000000 5.319693 2.212983 1.109703 3.000959 2.171351 3.009722 3.099850 4.279870 4.358701 4.821159 5.567099 3.074996 2.447435 1.779301 0.000000 3.271191 2.219682 3.014600 1.109385 3.045420 2.170693 4.327175 3.096667 4.869236 4.361834 6.359868 3.076351 2.453763 4.061837 3.147394 0.000000 2.885367 2.239580 3.419696 1.103870 3.294479 2.197699 4.550635 2.941074 4.960646 4.295482 6.467111 2.421955 2.809178 4.222553 4.049400 1.775003 0.000000 5.340748 4.327918 2.940665 4.608373 2.183796 3.456794 1.096560 3.931283 2.182425 3.441559 2.764400 4.648010 5.162670 2.893325 3.247349 5.153891 5.446230 0.000000 2.735002 5.810355 5.415633 4.819480 3.905940 3.441470 3.442229 2.183859 2.179541 1.099727 2.744371 6.094045 6.788598 6.024186 5.900985 5.212064 5.070752 4.348616 0.000000 5.882334 6.441787 5.264468 6.333367 4.093234 4.888341 2.701872 4.621027 2.179302 3.433225 1.104153 6.634597 7.398877 5.264131 5.639619 6.898683 6.969304 2.486835 3.758268 0.000000 5.097645 6.895199 6.016663 6.397173 4.589631 4.884584 3.418615 4.121668 2.184777 2.729738 1.104921 7.070354 7.918364 6.244794 6.482736 6.934840 6.839085 3.736385 2.529638 1.786944 0.000000 5.436747 6.777184 5.678748 6.347925 4.365399 4.869158 3.117700 4.330473 2.180808 3.050325 1.107775 7.197589 7.670724 5.989300 5.842567 6.665865 7.024150 3.250168 3.130181 1.781354 1.781549 0.000000 0.989678 5.404900 5.645055 4.002938 4.418363 3.244065 4.706555 1.986985 3.945803 2.535782 4.979479 5.687181 6.232346 6.471225 6.153317 4.224993 3.845323 5.788681 2.365849 5.922714 4.863180 5.339503 0.000000 C10H12O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,2,3,4,7,10,9,5,6,8,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:23OCCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s5;s1s6;s7;s8s9;s9;s2;s2;s3;s3;s4;s4;s7;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6863162 0.9483179 0.6192370 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20770 LenC2= 3937 LenP2D= 13957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.90D-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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.653781243048 -462.721998952421 -0.068217709373 -462.863821767345 -0.141822814924 -462.869161106121 -0.005339338776 -462.875482307356 -0.006321201235 -462.875972284600 -0.000489977244 -462.875979979065 -0.000007694465 -462.875983375350 -0.000003396286 -462.875969064407 0.000014310943 -462.875968951720 0.000000112687 -462.875969176452 -0.000000224732 -462.875969197348 -0.000000020896 -462.875969202740 -0.000000005392 -462.875969202819 -0.000000000079 -462.875969202809 0.000000000011 -462.875969202812 -0.000000000004 -462.875969203 16 4.604838702614e+02 -2.248428723632e+03 7.394592468701e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147478. 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.22D-15 1.39D-09 XBig12= 2.30D+02 8.91D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.22D-15 1.39D-09 XBig12= 5.98D+01 1.51D+00. 69 vectors produced by pass 2 Test12= 5.22D-15 1.39D-09 XBig12= 2.05D-01 6.01D-02. 69 vectors produced by pass 3 Test12= 5.22D-15 1.39D-09 XBig12= 5.63D-05 1.21D-03. 37 vectors produced by pass 4 Test12= 5.22D-15 1.39D-09 XBig12= 6.07D-09 9.09D-06. 4 vectors produced by pass 5 Test12= 5.22D-15 1.39D-09 XBig12= 3.34D-13 5.35D-08. 2 vectors produced by pass 6 Test12= 5.22D-15 1.39D-09 XBig12= 4.80D-16 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 319 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.656 0.087 121.634 -1.348 -0.820 62.405 234.037 -4.360 242.305 -4.837 -2.161 100.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT784.200S 2017-06-16T03:46:53.000+02:00 -18.78591 -9.95709 -9.91009 -9.89990 -9.89651 -9.89411 -9.89222 -9.88935 -9.88892 -9.88864 -9.88760 -0.96187 -0.78256 -0.73413 -0.67971 -0.65800 -0.62642 -0.59724 -0.55391 -0.51565 -0.50226 -0.46470 -0.43866 -0.41833 -0.40580 -0.36896 -0.36215 -0.36012 -0.35103 -0.34265 -0.33668 -0.31499 -0.30680 -0.29806 -0.29283 -0.28774 -0.28481 -0.26293 -0.19916 -0.18501 -0.02352 -0.01662 0.03626 0.08540 0.09710 0.10482 0.11068 0.11711 0.11855 0.14870 0.15202 0.16201 0.16420 0.16823 0.17770 0.18368 0.19610 0.20087 0.21943 0.22334 0.23392 0.24378 0.25310 0.25599 0.27129 0.28437 0.28646 0.29211 0.31062 0.32542 0.33156 0.34886 0.35941 0.36446 0.36735 0.38170 0.38898 0.41136 0.41890 0.42374 0.43167 0.44180 0.45340 0.46817 0.47057 0.49036 0.50311 0.53178 0.54836 0.56247 0.59915 0.61772 0.63909 0.65901 0.70968 0.73490 0.74052 0.77344 0.78432 0.81899 0.88150 0.89771 0.91917 0.96259 0.96819 0.99036 1.00304 1.02781 1.03612 1.07965 1.08998 1.10033 1.10805 1.12631 1.15825 1.18374 1.20568 1.26724 1.29003 1.31985 1.39613 1.44632 1.72436 22.30966 22.54929 22.57105 22.61142 22.63570 22.64788 22.68772 22.70501 22.73308 22.82187 41.52427 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C C C H H H H H H H H H H H H -0.436207 -0.447171 -0.552964 -0.519734 0.344035 0.162307 -0.641755 0.135741 0.525237 -0.588323 -0.819611 0.221807 0.214931 0.223428 0.223577 0.224784 0.239116 0.243419 0.216935 0.224756 0.220605 0.233070 0.352016 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.084191 -0.010432 -0.105959 -0.055834 0.344035 0.162307 -0.398337 0.135741 0.525237 -0.371388 -0.141180 0.00000 4.89213874e-01 -3.97881243e-02 1.75508124e-02 1.39656423e+02 8.72203882e-02 1.21633587e+02 -1.34763567e+00 -8.19926995e-01 6.24054016e+01 -11.1518 -7.8408 -0.0010 -0.0009 -0.0008 7.2123 47.2708 114.3934 146.0769 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 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|A|A|A|A|A|A|A|A|A|A|A|A 46.9123 114.3910 146.0760 193.5491 230.7769 252.4508 274.5290 296.5408 363.7068 447.0647 474.6904 521.9097 544.3150 573.4365 590.0088 637.0893 702.0113 757.7664 827.6738 843.3588 864.4788 887.3837 911.2202 951.2440 970.3090 1015.3880 1022.5277 1041.5497 1048.1059 1111.7228 1125.5595 1162.2492 1181.2056 1199.8411 1217.9383 1246.5237 1279.9174 1288.2759 1305.8532 1329.8531 1388.2288 1396.2190 1424.7210 1458.0649 1463.2029 1473.2456 1476.3074 1479.4280 1502.9108 1606.2578 1634.3370 2969.0116 2971.7970 2973.5238 3001.9583 3041.8896 3052.1316 3053.7963 3075.1228 3081.8076 3096.2568 3125.1603 3575.6529 1.0173 2.6783 2.4361 2.4784 3.0929 3.9679 3.0083 2.4858 1.2057 4.9129 3.8162 2.9620 4.8818 3.8102 4.0710 2.4098 2.5872 3.2172 1.4722 2.1694 1.4040 1.4914 2.4558 3.9560 2.4682 2.0629 2.0961 1.6015 1.6198 2.6512 1.2523 1.2661 1.3196 1.3992 1.5417 1.3431 1.5099 1.5754 1.9359 2.8102 4.8506 1.2499 4.0934 1.1254 1.1094 1.0533 1.1444 1.1022 2.8976 6.7303 7.5875 1.0656 1.0387 1.0677 1.0642 1.0945 1.0952 1.0932 1.1039 1.0995 1.0908 1.0918 1.0658 0.0013 0.0206 0.0306 0.0547 0.0971 0.1490 0.1336 0.1288 0.0940 0.5785 0.5066 0.4754 0.8522 0.7382 0.8350 0.5763 0.7512 1.0884 0.5942 0.9091 0.6182 0.6920 1.2014 2.1091 1.3691 1.2531 1.2912 1.0236 1.0484 1.9305 0.9348 1.0077 1.0848 1.1868 1.3474 1.2296 1.4573 1.5405 1.9450 2.9281 5.5077 1.4356 4.8954 1.4096 1.3994 1.3470 1.4695 1.4213 3.8562 10.2310 11.9408 5.5343 5.4047 5.5620 5.6502 5.9669 6.0111 6.0065 6.1502 6.1527 6.1613 6.2826 8.0288 0.4367 2.4146 1.1526 4.3208 0.7632 8.3256 1.1885 22.1327 113.1161 0.7056 1.8402 1.7198 2.1959 6.9127 6.0447 2.1466 4.9815 3.8142 33.5780 4.5193 5.8620 3.6793 4.6702 0.5151 44.5635 35.1990 8.8079 6.9506 14.6570 67.2851 0.0939 15.1420 12.6824 11.1945 17.2445 56.0391 4.1167 8.2423 6.4970 24.0161 2.7253 8.1821 20.0824 11.0581 5.2316 12.7249 33.1103 6.7903 14.6889 72.3817 25.6364 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