Gaussian 09 GINC-KIMIK2068 CBGUSER 000061633 EM64L-G09RevD.01 3-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 116.0737 0 1 AuxInfo=1/0/N:8,9,5,3,4,7,6,2,1/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCC3C3CCHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5s6;s3;s4;s3;s4;s5;s5;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24416.inp" -scrdir="/scratch/" chk=000061633.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 000061633 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 3 3 4 4 4 5 5 5 6 8 8 8 9 9 9 6 7 4 5 8 10 6 9 11 7 12 13 7 14 15 16 17 18 19 1.2129 1.2127 1.547 1.5405 1.5229 1.0994 1.5051 1.5174 1.0966 1.497 1.0927 1.094 1.4938 1.0952 1.0945 1.095 1.0954 1.0955 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 3 3 3 6 6 9 3 3 3 7 7 12 1 1 4 2 2 5 3 3 3 14 14 15 4 4 4 17 17 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 8 10 8 10 10 6 9 11 9 11 11 7 12 13 12 13 13 4 7 7 5 6 6 14 15 16 15 16 16 17 18 19 18 19 19 106.3929 112.7342 109.2504 111.7106 108.0954 108.5362 101.359 113.4931 110.8303 112.2868 107.7691 110.6482 101.9488 111.5267 112.3005 111.0162 108.9873 110.7373 129.0829 121.9944 108.879 128.517 122.2694 109.1499 111.3849 110.9472 110.5892 107.9742 107.9428 107.8646 110.6096 111.4577 111.1292 107.2187 107.9872 108.2811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 5 5 5 10 10 10 3 3 9 9 11 11 3 3 3 6 6 6 11 11 11 3 3 12 12 13 13 1 1 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 7 6 9 11 6 9 11 6 9 11 7 12 13 7 12 13 7 12 13 14 15 16 14 15 16 14 15 16 1 7 1 7 1 7 17 18 19 17 18 19 17 18 19 2 6 2 6 2 6 2 5 2 5 34.089 154.6931 -80.0832 156.8638 -82.532 42.6916 -82.3774 38.2268 163.4504 -33.4743 -151.9989 83.0285 -156.8908 84.5846 -40.388 83.763 -34.7615 -159.7341 -58.3462 61.9693 -178.381 61.4023 -178.2822 -58.6325 -179.5124 -59.197 60.4527 160.8547 -21.5513 39.4038 -143.0022 -82.7056 94.8884 -177.5682 -58.3834 62.4959 -63.3476 55.8372 176.7164 57.1107 176.2955 -62.8252 -163.1865 19.7041 -44.299 138.5916 77.9319 -99.1774 1.7632 179.0885 -176.0348 1.2905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 14080 LenC2= 2706 LenP2D= 10049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.89D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00427 0.00467 0.00745 0.01445 0.01895 0.03042 0.03812 0.04165 0.04283 0.04611 0.05428 0.05558 0.05608 0.05628 0.05723 0.05969 0.06840 0.08476 0.09002 0.12189 0.15357 0.15856 0.15993 0.16001 0.16007 0.16064 0.16442 0.19101 0.22673 0.24882 0.25076 0.26825 0.26973 0.30372 0.30494 0.30960 0.31494 0.33088 0.33784 0.33864 0.34181 0.34197 0.34253 0.34276 0.34318 0.34363 0.34517 0.34740 0.96316 0.98696 RFO step: Lambda=-8.32292641D-08. 1 2 3 0.00157699 0.00000342 0.00000000 0.00000377 0.00000183 0.00000183 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 2.36264 2.36207 2.95548 2.94284 2.90755 2.09687 2.89373 2.90736 2.10887 2.88250 2.08443 2.10006 2.95578 2.09206 2.08815 2.08898 2.08578 2.08860 2.08629 1.82401 1.98708 1.87647 1.98271 1.88875 1.89946 1.81736 2.03339 1.87121 1.98475 1.84547 1.89952 1.83830 1.99937 1.92109 1.94821 1.88919 1.86586 2.22765 2.17929 1.87622 2.23658 2.18116 1.86544 1.93261 1.94528 1.93939 1.88399 1.88161 1.87840 1.92819 1.93199 1.94052 1.87858 1.89287 1.88991 0.58297 2.78358 -1.36767 2.75611 -1.32646 0.80548 -1.42158 0.77904 2.91098 -0.56687 -2.71443 1.46589 -2.74280 1.39283 -0.71004 1.42903 -0.71853 -2.82140 -1.03461 1.06291 -3.12524 1.05066 -3.13500 -1.03997 -3.12718 -1.02966 1.06537 2.75226 -0.38228 0.52133 -2.61321 -1.56173 1.58691 -3.05236 -0.97320 1.12822 -0.93824 1.14093 -3.04084 1.11379 -3.09023 -0.98882 -2.81244 0.32965 -0.63250 2.50959 1.41633 -1.72477 0.04255 -3.09952 -3.10586 0.03526 0.00011 0.00014 -0.00001 0.00005 -0.00001 0.00001 0.00005 0.00004 -0.00002 0.00004 0.00001 -0.00002 0.00004 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00008 0.00013 0.00020 0.00033 0.00008 0.00007 0.00036 -0.00006 -0.00009 0.00037 -0.00001 -0.00011 0.00005 0.00003 0.00007 0.00007 0.00008 0.00011 0.00008 0.00011 0.00003 -0.00012 0.00000 -0.00012 0.00008 -0.00009 -0.00011 0.00000 -0.00020 0.00016 0.00025 -0.00011 -0.00034 -0.00002 -0.00013 0.00026 0.00036 -0.00006 -0.00003 0.00005 0.00006 -0.00014 0.00007 -0.00006 -0.00003 0.00000 0.00002 0.00000 0.00007 0.00001 -0.00005 0.00021 -0.00002 -0.00008 -0.00007 -0.00002 -0.00042 -0.00016 0.00008 -0.00032 -0.00006 0.00011 -0.00029 -0.00003 0.00009 0.00054 0.00032 -0.00003 0.00042 0.00020 -0.00005 0.00041 0.00019 0.00040 0.00036 0.00043 0.00057 0.00054 0.00061 0.00048 0.00044 0.00052 -0.00048 -0.00004 -0.00015 0.00029 -0.00045 -0.00001 0.00331 0.00327 0.00328 0.00294 0.00289 0.00290 0.00318 0.00314 0.00315 -0.00009 -0.00014 -0.00066 -0.00071 -0.00013 -0.00018 0.00048 0.00053 0.00005 0.00010 0.00003 0.00003 -0.00017 -0.00005 -0.00010 -0.00005 -0.00009 0.00013 0.00000 -0.00015 0.00004 -0.00001 0.00005 0.00000 -0.00006 -0.00005 -0.00002 -0.00005 -0.00005 0.00006 -0.00007 -0.00007 -0.00005 0.00005 0.00008 0.00004 0.00012 0.00000 0.00007 -0.00009 -0.00017 0.00005 0.00006 0.00016 -0.00011 0.00000 -0.00016 -0.00008 0.00011 -0.00003 -0.00014 0.00013 0.00001 0.00003 -0.00005 -0.00002 0.00001 0.00002 0.00002 -0.00012 -0.00002 0.00005 0.00007 0.00008 -0.00005 -0.00014 0.00007 -0.00006 -0.00021 0.00000 -0.00013 -0.00020 0.00001 -0.00012 0.00023 0.00030 0.00034 0.00031 0.00038 0.00042 0.00020 0.00027 0.00031 0.00006 0.00005 0.00004 0.00005 0.00004 0.00003 0.00014 0.00014 0.00012 0.00033 0.00000 0.00009 -0.00024 0.00032 -0.00001 0.00166 0.00166 0.00162 0.00188 0.00188 0.00184 0.00170 0.00171 0.00166 -0.00042 -0.00025 -0.00038 -0.00021 -0.00063 -0.00046 -0.00001 -0.00017 0.00031 0.00015 0.00011 0.00016 0.00003 0.00028 -0.00002 0.00002 0.00027 0.00007 -0.00009 0.00022 0.00003 -0.00012 0.00009 0.00004 0.00001 0.00002 0.00006 0.00005 0.00003 0.00018 -0.00004 -0.00019 -0.00005 -0.00006 0.00016 -0.00005 0.00002 0.00001 -0.00012 0.00007 0.00008 -0.00007 -0.00028 0.00014 -0.00023 0.00026 0.00020 -0.00013 0.00010 0.00003 -0.00007 -0.00001 0.00008 -0.00003 -0.00008 -0.00001 0.00003 0.00001 0.00009 -0.00011 -0.00007 0.00026 0.00006 -0.00001 -0.00013 -0.00016 -0.00035 -0.00022 -0.00012 -0.00031 -0.00019 -0.00009 -0.00028 -0.00015 0.00032 0.00084 0.00066 0.00028 0.00080 0.00062 0.00016 0.00068 0.00050 0.00046 0.00042 0.00047 0.00062 0.00058 0.00064 0.00062 0.00058 0.00063 -0.00015 -0.00004 -0.00006 0.00006 -0.00013 -0.00002 0.00498 0.00493 0.00489 0.00482 0.00477 0.00474 0.00489 0.00484 0.00481 -0.00051 -0.00039 -0.00104 -0.00092 -0.00076 -0.00064 0.00047 0.00036 0.00036 0.00025 2.36275 2.36223 2.95551 2.94312 2.90753 2.09689 2.89400 2.90743 2.10878 2.88272 2.08445 2.09994 2.95587 2.09209 2.08816 2.08900 2.08584 2.08866 2.08631 1.82418 1.98704 1.87627 1.98266 1.88869 1.89961 1.81731 2.03341 1.87121 1.98463 1.84553 1.89960 1.83823 1.99909 1.92123 1.94797 1.88945 1.86607 2.22752 2.17939 1.87625 2.23651 2.18116 1.86552 1.93258 1.94520 1.93938 1.88401 1.88163 1.87849 1.92808 1.93192 1.94078 1.87864 1.89286 1.88978 0.58280 2.78323 -1.36789 2.75598 -1.32677 0.80529 -1.42167 0.77876 2.91083 -0.56654 -2.71359 1.46655 -2.74252 1.39362 -0.70942 1.42919 -0.71786 -2.82090 -1.03415 1.06333 -3.12477 1.05129 -3.13442 -1.03933 -3.12656 -1.02908 1.06601 2.75211 -0.38232 0.52127 -2.61315 -1.56187 1.58689 -3.04739 -0.96827 1.13311 -0.93341 1.14570 -3.03610 1.11868 -3.08539 -0.98401 -2.81294 0.32926 -0.63354 2.50867 1.41556 -1.72542 0.04302 -3.09916 -3.10549 0.03551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000021 0.007387 0.001577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.510620e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 3 3 4 4 4 5 5 5 6 8 8 8 9 9 9 6 7 4 5 8 10 6 9 11 7 12 13 7 14 15 16 17 18 19 1.2503 1.25 1.564 1.5573 1.5386 1.1096 1.5313 1.5385 1.116 1.5254 1.103 1.1113 1.5641 1.1071 1.105 1.1054 1.1037 1.1052 1.104 -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 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 4 4 4 5 5 8 3 3 3 6 6 9 3 3 3 7 7 12 1 1 4 2 2 5 3 3 3 14 14 15 4 4 4 17 17 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 8 10 8 10 10 6 9 11 9 11 11 7 12 13 12 13 13 4 7 7 5 6 6 14 15 16 15 16 16 17 18 19 18 19 19 104.508 113.8514 107.5136 113.601 108.2175 108.8308 104.1269 116.5049 107.2122 113.7178 105.7374 108.8345 105.3266 114.5553 110.0704 111.624 108.2424 106.9059 127.6349 124.8642 107.4995 128.1468 124.9715 106.8817 110.7302 111.4565 111.1189 107.9446 107.8085 107.6243 110.4772 110.6946 111.1837 107.6346 108.4535 108.2839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 5 5 5 10 10 10 3 3 9 9 11 11 3 3 3 6 6 6 11 11 11 3 3 12 12 13 13 1 1 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 6 9 11 6 9 11 6 9 11 7 12 13 7 12 13 7 12 13 14 15 16 14 15 16 14 15 16 1 7 1 7 1 7 17 18 19 17 18 19 17 18 19 2 6 2 6 2 6 2 5 2 33.4015 159.4876 -78.3614 157.9134 -76.0005 46.1504 -81.4504 44.6357 166.7866 -32.4792 -155.5255 83.9891 -157.1506 79.8031 -40.6824 81.8773 -41.169 -161.6544 -59.2789 60.9003 -179.0632 60.1985 -179.6223 -59.5858 -179.1742 -58.995 61.0415 157.6927 -21.9032 29.87 -149.7258 -89.4806 90.9235 -174.8875 -55.7602 64.6421 -53.7569 65.3703 -174.2274 63.8154 -177.0573 -56.655 -161.1407 18.8876 -36.2396 143.7887 81.1495 -98.8222 2.4377 -177.5895 -177.9524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:8,9,5,3,4,7,6,2,1/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCC3C3CCHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5s6;s3;s4;s3;s4;s5;s5;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.784041 0.000000 3.537263 3.538346 0.000000 2.457269 3.591769 1.546962 0.000000 3.587544 2.443890 1.540461 2.472086 0.000000 1.212878 2.374087 2.361270 1.505104 2.437096 0.000000 2.371146 1.212686 2.359841 2.439608 1.496983 1.493780 0.000000 4.882805 4.863279 1.522912 2.556022 2.535336 3.725130 3.712781 0.000000 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5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 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 H 1S|2S|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|19 H 1S|2S 1.13250 0.85913 0.98341 0.83246 1.23905 1.21479 0.93012 0.30500 0.29655 0.31478 1.13250 0.85913 0.98337 0.83259 1.12026 1.34704 0.91720 0.20021 0.40371 0.30876 1.17429 0.81417 0.72301 0.54499 0.87120 0.85108 0.90907 0.01075 0.02132 0.15432 1.17423 0.81406 0.72601 0.55052 0.87592 0.88635 0.90667 0.04631 0.02593 0.16854 1.17417 0.81414 0.72547 0.62617 0.87842 0.91034 0.93212 0.07025 0.14158 0.27424 1.17456 0.81371 0.79722 0.33891 0.92688 0.90494 0.67449 0.07821 0.08408 0.16660 1.17456 0.81373 0.79810 0.32249 0.89320 0.94237 0.67047 0.05162 0.13601 0.15754 1.17421 0.81430 0.72727 0.68721 0.88890 0.92367 0.91464 0.15594 0.22426 0.21435 1.17419 0.81433 0.72624 0.69164 0.92230 0.89428 0.91605 0.21146 0.16659 0.20566 0.52008 0.23633 0.51261 0.22454 0.51162 0.22831 0.50955 0.23295 0.51423 0.27386 0.51562 0.26005 0.51474 0.25992 0.51140 0.24300 0.51276 0.26590 0.51446 0.26268 5.1085 -1.2716 -0.2317 5.2695 -64.7527 -55.8399 -50.3352 1.0075 0.4179 0.3267 -7.7768 1.1360 6.6408 1.0075 0.4179 0.3267 2.7882 -6.6653 -1.4191 3.6347 4.1567 -1.1355 -10.1396 -0.7922 0.8277 -1.7229 -905.1946 -604.5113 -95.4791 -5.8484 7.1433 5.7150 -10.0971 -0.9354 -4.2929 -264.5851 -154.9625 -111.9178 -0.5953 0.7641 -0.3086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:8,9,5,3,4,7,6,2,1/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCC3C3CCHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5s6;s3;s4;s3;s4;s5;s5;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.995570 0.000000 3.636280 3.654469 0.000000 2.499220 3.699317 1.563971 0.000000 3.685505 2.498888 1.557286 2.468083 0.000000 1.250253 2.500017 2.441294 1.531295 2.481713 0.000000 2.499073 1.249953 2.451037 2.496357 1.525353 1.564131 0.000000 4.995624 4.996112 1.538609 2.599886 2.590570 3.822439 3.822690 0.000000 3.005752 4.959739 2.638304 1.538509 3.876854 2.570431 3.834772 3.345296 0.000000 3.879331 3.932015 1.109615 2.172955 2.176421 2.831612 2.856713 2.168106 2.760701 0.000000 2.976803 4.104812 2.173551 1.115968 2.824709 2.125380 2.956442 2.714818 2.172777 3.068693 0.000000 4.520891 2.775406 2.251556 3.443852 1.103031 3.385484 2.187108 3.069092 4.724804 2.471267 3.896511 0.000000 4.209707 2.959498 2.201804 2.912400 1.111302 3.042328 2.150111 2.715077 4.408058 3.084270 2.832774 1.778933 0.000000 5.195442 5.177705 2.190611 2.858901 2.857008 4.045087 4.039355 1.107069 3.762333 3.096354 2.521018 3.486531 2.542786 0.000000 5.353516 5.833831 2.198221 2.881783 3.551767 4.302792 4.615517 1.105003 3.090414 2.518403 3.042734 4.041897 3.767299 1.788975 0.000000 5.816500 5.340517 2.194299 3.558154 2.857520 4.601483 4.287473 1.105438 4.322991 2.526837 3.748640 2.936191 2.980649 1.787781 1.784015 0.000000 2.780896 5.281617 3.576155 2.184809 4.614359 2.788383 4.276894 4.325480 1.103748 3.770289 2.538057 5.538333 5.065237 4.575886 4.088873 5.348581 0.000000 3.222367 5.052528 2.881113 2.188693 4.113045 2.881569 4.016565 3.744285 1.105240 2.557745 3.099512 4.774174 4.862655 4.405676 3.453864 4.550532 1.782960 0.000000 4.061898 5.839083 2.954639 2.193952 4.379161 3.523739 4.645801 3.126267 1.104015 3.129756 2.501905 5.192736 4.779795 3.499721 2.552171 4.112472 1.791240 1.790537 0.000000 2.1637089 1.5062826 0.9317139 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 14080 LenC2= 2695 LenP2D= 9973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.375455134571 -422.456837798011 -0.081382663440 -422.546631957899 -0.089794159889 -422.036986554090 0.509645403809 -422.572020730410 -0.535034176320 -422.621064085778 -0.049043355368 -422.622013017508 -0.000948931730 -422.622026987113 -0.000013969604 -422.622028617983 -0.000001630870 -422.622075630317 -0.000047012334 -422.622075322798 0.000000307519 -422.622075761506 -0.000000438708 -422.622075765206 -0.000000003700 -422.622075768587 -0.000000003381 -422.622075768620 -0.000000000033 -422.622075768618 0.000000000002 -422.622075769 16 4.213516205935e+02 -1.897474388495e+03 5.980907375988e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19660125. IVT= 56208 IEndB= 56208 NGot= 402653184 MDV= 383958412 LenX= 383958412 LenY= 383945871 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.00984805e+00 -5.00296537e-01 -9.11538166e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.036621467 0.052019041 0.000212001 -0.060735803 -0.021517147 0.007430017 0.014151068 -0.008837368 -0.012491487 -0.000153603 -0.002907116 0.016303261 0.003616312 0.005885825 0.011090506 0.028429977 -0.012656831 -0.008088834 0.026437623 -0.010235954 -0.004682993 0.004741591 0.000299100 0.004037783 0.003368709 0.009731186 -0.003143622 -0.000750265 0.003412272 0.005367486 0.003749101 -0.001829500 -0.008629003 -0.001592808 -0.009132465 -0.000575911 0.002644629 -0.005820828 -0.006434626 -0.000883613 -0.000725657 -0.007051960 0.006607798 0.003553323 0.000946030 0.003124546 -0.006104702 0.002123737 -0.001545531 0.005469094 -0.001882429 -0.001353127 -0.000971009 0.005793068 0.006764863 0.000368738 -0.000323024 0.060735803 0.014343703 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -422.635183253550 -422.635196683672 -0.000013430122 -422.635196383382 0.000000300290 -422.635196746054 -0.000000362672 -422.635196761519 -0.000000015465 -422.635196762452 -0.000000000933 -422.635196762502 -0.000000000050 -422.635196762533 -0.000000000031 -422.635196762530 0.000000000003 -422.635196763 9 4.205968579003e+02 -1.876082192854e+03 5.878702981272e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19658660. IVT= 56208 IEndB= 56208 NGot= 402653184 MDV= 383958412 LenX= 383958412 LenY= 383945871 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785062 -18.784939 -10.006324 -10.002922 -9.933189 -9.931499 -9.923574 -9.904843 -9.901647 -0.986018 -0.967098 -0.790444 -0.696124 -0.677108 -0.614252 -0.571977 -0.530821 -0.468061 -0.453176 -0.424209 -0.408164 -0.402723 -0.392076 -0.382787 -0.362172 -0.359366 -0.347231 -0.340784 -0.330330 -0.321599 -0.309416 -0.300274 -0.252557 -0.198456 -0.137605 -0.022167 0.070519 0.075694 0.086836 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0.22227 0.56352 0.97662 -0.09327 1.30531 0.07433 -0.28697 -0.25031 0.41735 -0.26329 -0.55744 0.69218 0.08416 0.26646 -0.71620 0.13989 0.23992 0.13842 0.48689 -0.28617 0.04753 -0.34602 -0.67726 0.33205 -0.69138 -0.43572 0.16478 -0.42156 -0.91668 -0.02482 -0.95292 -0.41794 0.18516 -0.04486 -0.28150 0.12770 0.48913 -0.50380 -1.12494 0.09389 0.65259 -0.16690 0.97440 0.91440 -0.69009 0.34545 -0.83943 -0.65802 1.59226 -1.23206 -0.02788 0.32430 0.45140 0.14087 0.19919 -0.06492 -0.02260 -0.02449 -0.10942 0.04215 0.08116 0.07089 0.01103 0.02757 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 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 H 1S 2S 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 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 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 H 1S|2S|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|19 H 1S|2S 1.13258 0.85907 0.98633 0.85228 1.24577 1.18054 0.92603 0.33245 0.29348 0.32736 1.13258 0.85907 0.98671 0.85183 1.10322 1.32840 0.92056 0.22120 0.40344 0.32379 1.17434 0.81419 0.72285 0.55720 0.85970 0.84104 0.90684 0.00983 0.02237 0.15908 1.17430 0.81408 0.72383 0.57656 0.85968 0.87878 0.89593 0.04141 0.02325 0.15854 1.17424 0.81416 0.72355 0.65518 0.86364 0.90515 0.92102 0.07541 0.15406 0.24739 1.17470 0.81376 0.79442 0.40192 0.91079 0.88039 0.64861 0.07221 0.07322 0.17183 1.17470 0.81380 0.79590 0.37828 0.87728 0.91345 0.64788 0.04358 0.12006 0.16459 1.17425 0.81434 0.72552 0.69991 0.87883 0.91941 0.90976 0.15230 0.22738 0.21410 1.17423 0.81436 0.72461 0.70209 0.91500 0.88300 0.91548 0.20851 0.16248 0.21395 0.51534 0.25361 0.50457 0.25725 0.50717 0.23053 0.50206 0.25751 0.50942 0.28230 0.51059 0.26387 0.50991 0.26534 0.50704 0.24598 0.50868 0.27218 0.51046 0.27103 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.135897 -0.130805 -0.067446 -0.146355 -0.533798 0.058154 0.070490 -0.715789 -0.713711 0.231044 0.238179 0.262298 0.240436 0.208282 0.225546 0.224746 0.246981 0.219140 0.218507 0.00000 2.08782234e+00 -5.37763024e-01 -1.37153137e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3067 -1.3669 -0.3486 5.4910 -64.8781 -56.3219 -50.9402 0.7539 0.4851 0.1860 -7.4980 1.0582 6.4399 0.7539 0.4851 0.1860 9.4398 -8.2814 -2.8301 6.4678 4.5618 -1.8722 -9.0579 -0.5885 -0.1187 -1.1077 -947.8858 -639.3395 -93.4514 -14.3484 5.1209 1.6819 -12.6233 -1.9501 -4.3801 -279.6951 -161.2561 -118.3511 -1.9199 1.0437 -1.4992 0 -422.6351968 3.285E-9 3.5E-5 -5.5746056,0.7867248,4.7878809,0.5605112,0.3606665,0.1382685 C01 [X(C7H10O2)] 2.0878223 -0.537763 -0.1371531 @ -0.000046722 0.000109098 0.000007304 -0.000129454 -0.000046769 -0.000004250 0.000039877 0.000023471 0.000010838 0.000030728 -0.000051020 -0.000024829 0.000005134 -0.000053715 -0.000085223 0.000005382 -0.000052125 -0.000029119 0.000089819 0.000046415 0.000021753 -0.000003165 -0.000006248 -0.000000179 0.000008144 0.000035103 0.000012621 -0.000014606 0.000010994 0.000005581 0.000017949 0.000009451 0.000025831 -0.000011037 0.000002888 0.000017873 -0.000003327 -0.000007144 0.000023840 -0.000003908 -0.000000356 -0.000009599 -0.000002363 0.000001190 0.000006506 -0.000008861 -0.000012447 0.000000102 -0.000007660 0.000002898 0.000006009 0.000019391 -0.000019515 0.000016658 0.000014679 0.000007833 -0.000001714 116.0737 AuxInfo=1/0/N:8,9,5,3,4,7,6,2,1/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCC3C3CCHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5s6;s3;s4;s3;s4;s5;s5;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000061633 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:8,9,5,3,4,7,6,2,1/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCC3C3CCHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5s6;s3;s4;s3;s4;s5;s5;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17151.inp" -scrdir="/scratch/" chk=000061633-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 000061633 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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| 0.000136 0.000047 0.017776 0.005711 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.520962e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 444.9798360964 110 256 110 34 34 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:8,9,5,3,4,7,6,2,1/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCC3C3CCHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5s6;s3;s4;s3;s4;s5;s5;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.995570 0.000000 3.636281 3.654469 0.000000 2.499221 3.699317 1.563971 0.000000 3.685505 2.498887 1.557286 2.468083 0.000000 1.250254 2.500017 2.441294 1.531295 2.481713 0.000000 2.499073 1.249953 2.451037 2.496358 1.525353 1.564131 0.000000 4.995625 4.996113 1.538609 2.599886 2.590571 3.822440 3.822690 0.000000 3.005752 4.959739 2.638304 1.538508 3.876854 2.570431 3.834772 3.345297 0.000000 3.879331 3.932015 1.109615 2.172954 2.176421 2.831612 2.856713 2.168106 2.760701 0.000000 2.976803 4.104811 2.173551 1.115968 2.824709 2.125380 2.956442 2.714819 2.172777 3.068693 0.000000 4.520891 2.775405 2.251555 3.443851 1.103031 3.385484 2.187108 3.069092 4.724803 2.471267 3.896511 0.000000 4.209707 2.959498 2.201804 2.912401 1.111303 3.042328 2.150111 2.715078 4.408059 3.084270 2.832774 1.778932 0.000000 5.195442 5.177705 2.190611 2.858901 2.857007 4.045087 4.039355 1.107069 3.762334 3.096354 2.521018 3.486529 2.542786 0.000000 5.353516 5.833831 2.198220 2.881783 3.551767 4.302792 4.615517 1.105003 3.090414 2.518403 3.042733 4.041896 3.767299 1.788976 0.000000 5.816500 5.340517 2.194298 3.558153 2.857520 4.601483 4.287473 1.105437 4.322991 2.526837 3.748639 2.936190 2.980648 1.787780 1.784015 0.000000 2.780897 5.281617 3.576156 2.184809 4.614359 2.788383 4.276894 4.325481 1.103748 3.770289 2.538058 5.538333 5.065238 4.575887 4.088874 5.348581 0.000000 3.222367 5.052528 2.881113 2.188692 4.113045 2.881568 4.016565 3.744285 1.105240 2.557745 3.099511 4.774174 4.862655 4.405676 3.453864 4.550532 1.782960 0.000000 4.061898 5.839083 2.954638 2.193951 4.379161 3.523738 4.645800 3.126268 1.104015 3.129756 2.501905 5.192736 4.779795 3.499721 2.552170 4.112471 1.791240 1.790536 0.000000 C7H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:8,9,5,3,4,7,6,2,1/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCC3C3CCHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5s6;s3;s4;s3;s4;s5;s5;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 2.1637089 1.5062824 0.9317138 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= 2775 NPrTT= 14080 LenC2= 2695 LenP2D= 9973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.383429370598 -422.456185499382 -0.072756128784 -422.542879470968 -0.086693971586 -422.027012661382 0.515866809585 -422.593480025309 -0.566467363927 -422.630769289801 -0.037289264491 -422.635006053140 -0.004236763340 -422.635145784124 -0.000139730983 -422.635148054327 -0.000002270203 -422.635200557996 -0.000052503669 -422.635200276146 0.000000281850 -422.635200657298 -0.000000381152 -422.635200662236 -0.000000004938 -422.635200666718 -0.000000004482 -422.635200666749 -0.000000000031 -422.635200666787 -0.000000000038 -422.635200666786 0.000000000001 -422.635200667 17 4.205968411102e+02 -1.876082163642e+03 5.878702857681e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19658844. IVT= 56392 IEndB= 56392 NGot= 939524096 MDV= 920829140 LenX= 920829140 LenY= 920816599 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19656350. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.31D-15 1.67D-09 XBig12= 1.12D+02 3.73D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.31D-15 1.67D-09 XBig12= 5.24D+01 2.31D+00. 57 vectors produced by pass 2 Test12= 4.31D-15 1.67D-09 XBig12= 5.81D-02 2.58D-02. 57 vectors produced by pass 3 Test12= 4.31D-15 1.67D-09 XBig12= 5.14D-05 7.87D-04. 31 vectors produced by pass 4 Test12= 4.31D-15 1.67D-09 XBig12= 4.91D-09 8.92D-06. 3 vectors produced by pass 5 Test12= 4.31D-15 1.67D-09 XBig12= 4.27D-13 6.04D-08. 1 vectors produced by pass 6 Test12= 4.31D-15 1.67D-09 XBig12= 2.02D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 263 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.970 -0.928 82.278 -1.440 -0.172 55.855 153.193 -6.377 137.143 -5.999 -1.056 95.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT459.100S Sat Jun 3 08:48:40 2017 -18.78506 -18.78494 -10.00632 -10.00292 -9.93319 -9.93150 -9.92357 -9.90484 -9.90165 -0.98602 -0.96710 -0.79044 -0.69612 -0.67711 -0.61425 -0.57198 -0.53082 -0.46806 -0.45318 -0.42421 -0.40816 -0.40272 -0.39208 -0.38279 -0.36217 -0.35937 -0.34723 -0.34078 -0.33033 -0.32160 -0.30942 -0.30027 -0.25256 -0.19846 -0.13761 -0.02217 0.07052 0.07569 0.08684 0.10027 0.10759 0.11361 0.13384 0.13751 0.14360 0.15504 0.16152 0.18006 0.18415 0.18632 0.19587 0.20794 0.23336 0.24506 0.25446 0.26297 0.27196 0.27914 0.29101 0.31365 0.33713 0.35009 0.36079 0.38026 0.39218 0.40506 0.42167 0.43667 0.44922 0.46974 0.48435 0.50052 0.52752 0.53159 0.59683 0.59909 0.64299 0.72588 0.76035 0.81730 0.82580 0.83699 0.84545 0.86086 0.91047 0.93705 0.96601 1.00283 1.01499 1.03050 1.05839 1.07313 1.09612 1.11136 1.13721 1.17474 1.28508 1.35148 1.40432 1.63882 1.66657 22.35781 22.51641 22.52887 22.58031 22.62970 22.64633 22.65275 41.50958 41.52259 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.135910 -0.130798 -0.067477 -0.146368 -0.533780 0.058163 0.070475 -0.715765 -0.713707 0.231061 0.238177 0.262299 0.240434 0.208272 0.225540 0.224748 0.246985 0.219143 0.218507 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.135910 -0.130798 0.163584 0.091809 -0.031048 0.058163 0.070475 -0.057205 -0.029072 0.00000 2.07194044e+00 -5.98686934e-01 -1.24863835e-01 8.89695978e+01 -9.27761271e-01 8.22776726e+01 -1.43967532e+00 -1.71916655e-01 5.58552554e+01 -9.4903 -5.4110 0.0011 0.0012 0.0015 13.1473 60.5110 102.8503 176.6362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.4733 102.8457 176.5908 209.4743 227.1427 264.9321 281.5232 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