Gaussian 09 GINC-KIMIK2035 CBGUSER 000090728 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 108.0517 0 1 AuxInfo=1/0/N:5,8,6,4,7,2,3,1/CRV:3.3,5.3,6.1,7.1/rA:16OO1O1CCC3C3CHHHHHHHH/rB:;;s1;s4;s2s4;s1s3;s7;s4;s5;s5;s5;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2624.inp" -scrdir="/scratch/" chk=000090728.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 000090728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 5 5 5 6 7 8 8 8 4 7 6 7 5 6 9 10 11 12 13 8 14 15 16 1.4178 1.3692 1.2267 1.2236 1.5171 1.5117 1.0962 1.096 1.0944 1.0949 1.1038 1.4988 1.0928 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 1 5 5 6 4 4 4 10 10 11 2 2 4 1 1 3 7 7 7 14 14 15 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 7 5 6 9 6 9 9 10 11 12 11 12 12 4 13 13 3 8 8 14 15 16 15 16 16 115.9486 108.7442 107.0316 109.398 112.694 109.9835 108.9088 110.9205 111.1522 110.6443 108.0725 106.9643 108.9509 124.5473 120.3243 115.0048 125.9092 110.0388 124.052 109.7767 109.797 109.3804 110.655 108.5932 108.607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 1 1 1 6 6 6 9 9 9 1 1 5 5 9 9 1 1 1 3 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 4 4 4 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 5 6 9 3 8 10 11 12 10 11 12 10 11 12 2 13 2 13 2 13 14 15 16 14 15 16 -177.9905 60.0003 -57.8517 -0.0021 179.9817 -58.9683 -179.2342 59.5753 59.5323 -60.7337 178.0758 -178.7435 60.9905 -60.2 32.3112 -151.7347 -87.1867 88.7675 150.4826 -33.5633 60.9171 -60.9414 179.9733 -119.0986 119.0428 -0.0425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2032 LenP2D= 7522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.31D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00144 0.00493 0.01157 0.02672 0.03911 0.04419 0.04814 0.05697 0.05758 0.05926 0.07089 0.07452 0.07883 0.15688 0.15930 0.16033 0.16056 0.16095 0.16248 0.16710 0.17124 0.20050 0.21119 0.23721 0.24649 0.26186 0.29962 0.30506 0.32181 0.33148 0.33908 0.34151 0.34184 0.34266 0.34388 0.34425 0.34570 0.39368 0.45719 0.83527 0.92339 RFO step: Lambda=-1.84513878D-07. 1 2 3 0.00149807 0.00000165 0.00000000 0.00000161 0.00000103 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.79007 2.66635 2.35785 2.36078 2.90367 2.89833 2.09848 2.08437 2.08794 2.08285 2.11939 2.85140 2.08860 2.08126 2.07867 2.02210 1.87540 1.92852 1.90651 1.94680 1.93858 1.86831 1.93242 1.92903 1.91758 1.89810 1.89436 1.89147 2.18712 2.12536 1.97071 2.13941 1.92528 2.21849 1.89835 1.93825 1.91712 1.88088 1.89672 1.93141 -2.80274 1.35286 -0.69806 0.13138 -3.00803 -1.01233 -3.11674 1.07992 1.10382 -1.00059 -3.08711 -3.09663 1.08215 -1.00438 -0.05449 3.08654 -2.13945 1.00158 2.01979 -1.12236 1.43988 -0.62717 -2.76943 -1.69941 2.51673 0.37447 -0.00020 0.00015 0.00002 0.00000 0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00007 0.00009 0.00000 0.00002 -0.00003 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00051 0.00016 0.00007 -0.00003 -0.00005 0.00016 0.00010 0.00004 -0.00001 0.00003 -0.00001 0.00004 -0.00005 -0.00006 0.00009 0.00000 0.00001 0.00021 0.00029 0.00008 -0.00016 -0.00042 0.00000 -0.00010 0.00001 0.00000 0.00002 0.00008 -0.00011 0.00005 0.00005 0.00006 -0.00008 0.00001 -0.00007 -0.00008 -0.00017 0.00047 -0.00017 0.00000 -0.00128 -0.00151 -0.00129 0.00010 -0.00038 0.00035 0.00042 0.00038 0.00067 0.00073 0.00070 0.00008 0.00015 0.00011 0.00188 0.00175 0.00168 0.00154 0.00210 0.00196 0.00396 0.00347 0.00362 0.00344 0.00296 0.00311 -0.00021 0.00040 -0.00004 -0.00006 0.00020 -0.00001 -0.00003 -0.00002 0.00001 -0.00002 0.00002 -0.00013 0.00003 0.00006 -0.00004 -0.00004 -0.00001 0.00020 0.00010 -0.00037 -0.00003 0.00011 -0.00014 0.00011 0.00005 0.00001 0.00003 -0.00006 0.00009 0.00004 -0.00013 -0.00022 -0.00015 0.00037 0.00008 0.00022 -0.00002 -0.00033 0.00004 0.00000 -0.00119 -0.00086 -0.00117 0.00020 0.00098 0.00073 0.00074 0.00071 0.00074 0.00075 0.00072 0.00062 0.00063 0.00060 0.00066 0.00051 0.00078 0.00063 0.00096 0.00081 -0.00059 -0.00036 -0.00050 0.00024 0.00047 0.00032 -0.00072 0.00056 0.00003 -0.00010 0.00015 0.00015 0.00007 0.00002 0.00000 0.00001 0.00001 -0.00009 -0.00002 0.00000 0.00005 -0.00004 0.00001 0.00040 0.00040 -0.00029 -0.00019 -0.00031 -0.00014 0.00001 0.00006 0.00001 0.00005 0.00002 -0.00002 0.00009 -0.00007 -0.00016 -0.00022 0.00038 0.00001 0.00015 -0.00018 0.00014 -0.00013 0.00001 -0.00247 -0.00236 -0.00246 0.00030 0.00059 0.00108 0.00116 0.00109 0.00141 0.00149 0.00142 0.00070 0.00078 0.00071 0.00255 0.00226 0.00246 0.00217 0.00306 0.00277 0.00337 0.00311 0.00312 0.00368 0.00342 0.00343 2.78935 2.66691 2.35788 2.36068 2.90382 2.89848 2.09855 2.08439 2.08794 2.08287 2.11940 2.85131 2.08857 2.08125 2.07872 2.02205 1.87541 1.92893 1.90691 1.94652 1.93840 1.86800 1.93228 1.92904 1.91764 1.89811 1.89441 1.89148 2.18710 2.12545 1.97064 2.13925 1.92505 2.21888 1.89837 1.93840 1.91694 1.88102 1.89659 1.93142 -2.80520 1.35050 -0.70052 0.13168 -3.00743 -1.01125 -3.11558 1.08101 1.10523 -0.99910 -3.08569 -3.09593 1.08292 -1.00367 -0.05195 3.08880 -2.13700 1.00375 2.02285 -1.11959 1.44325 -0.62406 -2.76631 -1.69572 2.52015 0.37790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000038 0.004825 0.001498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.703445e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 4 4 4 5 5 5 6 7 8 8 8 4 7 6 7 5 6 9 10 11 12 13 8 14 15 16 1.4764 1.411 1.2477 1.2493 1.5366 1.5337 1.1105 1.103 1.1049 1.1022 1.1215 1.5089 1.1052 1.1014 1.1 -DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0|-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 4 1 1 1 5 5 6 4 4 4 10 10 11 2 2 4 1 1 3 7 7 7 14 14 15 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 7 5 6 9 6 9 9 10 11 12 11 12 12 4 13 13 3 8 8 14 15 16 15 16 16 115.8577 107.4526 110.4961 109.2349 111.5435 111.0726 107.0463 110.7197 110.5255 109.869 108.7534 108.5387 108.373 125.3125 121.7741 112.9134 122.5793 110.3103 127.1102 108.7677 111.0535 109.843 107.7667 108.6738 110.6616 -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 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 7 7 7 4 4 1 1 1 6 6 6 9 9 9 1 1 5 5 9 9 1 1 1 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 4 4 4 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 5 6 9 3 8 10 11 12 10 11 12 10 11 12 2 13 2 13 2 13 14 15 16 14 15 -160.5851 77.5133 -39.9957 7.5276 -172.3472 -58.0025 -178.5761 61.8748 63.2442 -57.3293 -176.8785 -177.4239 62.0025 -57.5466 -3.1222 176.8458 -122.5816 57.3864 115.7255 -64.3065 82.4988 -35.9342 -158.6767 -97.3689 144.1981 -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 0 108.0517 AuxInfo=1/0/N:5,8,6,4,7,2,3,1/CRV:3.3,5.3,6.1,7.1/rA:16OO1O1CCC3C3CHHHHHHHH/rB:;;s1;s4;s2s4;s1s3;s7;s4;s5;s5;s5;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.724224 0.000000 2.310280 3.085615 0.000000 1.417759 2.427613 2.722089 0.000000 2.386215 3.261917 4.212948 1.517112 0.000000 2.355999 1.226726 2.762382 1.511690 2.521203 0.000000 1.369230 3.006104 1.223640 2.362978 3.658855 2.806309 0.000000 2.351063 4.078213 2.407793 3.669277 4.719910 4.159285 1.498777 0.000000 2.060073 3.238308 2.667909 1.096154 2.154027 2.135586 2.626603 4.004184 0.000000 2.649931 3.121610 4.657995 2.165692 1.095978 2.784539 3.958817 4.824117 3.070882 0.000000 3.345154 3.663090 4.848473 2.167376 1.094379 2.796646 4.506411 5.695931 2.512330 1.772851 0.000000 2.650035 4.215801 4.623443 2.161431 1.094921 3.468898 3.938194 4.811353 2.500017 1.760762 1.781798 0.000000 3.310013 2.022545 3.278605 2.216833 3.077593 1.103842 3.634872 5.070653 2.406757 3.507650 2.973883 4.029821 0.000000 2.625078 3.922924 3.101722 3.965449 4.837414 4.285510 2.132804 1.092785 4.548341 4.691053 5.847012 5.012325 5.298148 0.000000 2.625605 4.869445 3.101732 3.965768 4.819096 4.781971 2.133121 1.092866 4.188330 4.991335 5.835558 4.658945 5.683765 1.797516 0.000000 3.287286 4.654569 2.546932 4.479638 5.672408 4.783982 2.128454 1.093668 4.678679 5.826571 6.592102 5.804845 5.587129 1.775506 1.775726 0.000000 3.1649578 1.5942092 1.3059956 -9.97825 -9.91130 -9.90245 -1.04674 -0.98385 -0.96143 -0.74899 -0.68493 -0.61908 -0.57850 -0.49488 -0.47761 -0.45088 -0.42479 -0.42124 -0.39032 -0.38119 -0.37615 -0.35886 -0.35630 -0.34549 -0.32855 -0.31490 -0.27690 -0.23816 -0.21510 -0.08318 -0.04350 0.06726 0.09786 0.10389 0.10941 0.11629 0.13852 0.15015 0.15570 0.15755 0.17001 0.18538 0.18979 0.20970 0.23571 0.25105 0.25436 0.25647 0.27572 0.29233 0.31509 0.34261 0.35249 0.36995 0.37546 0.39820 0.42425 0.45278 0.50138 0.52351 0.53478 0.59806 0.61890 0.66195 0.69710 0.70139 0.79960 0.81065 0.85490 0.86714 0.88929 0.90571 0.95017 0.95801 1.01188 1.05890 1.07428 1.07842 1.09047 1.09725 1.14192 1.25420 1.27965 1.62942 1.68678 1.72976 22.37042 22.42165 22.54125 22.60729 22.62161 41.50065 41.51469 41.52744 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 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 -18.81581 -18.77674 -18.76956 -10.03536 -9.99466 -9.97825 -9.91130 -9.90245 -1.04674 -0.98385 -0.96143 -0.74899 -0.68493 -0.61908 -0.57850 -0.49488 -0.47761 -0.45088 -0.42479 -0.42124 -0.39032 -0.38119 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|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 1.13231 0.85933 0.94893 0.87784 1.00031 1.23112 1.22931 0.12968 0.41169 0.40374 1.13254 0.85914 0.98207 0.84575 1.02276 1.25642 1.09501 0.34394 0.37704 0.24592 1.13249 0.85918 0.97593 0.84551 1.29581 1.04438 1.05553 0.43259 0.28703 0.29489 1.17433 0.81408 0.75306 0.50876 0.77564 0.90804 0.92253 0.00283 0.04708 0.11623 1.17418 0.81431 0.72694 0.69523 0.89587 0.90556 0.93864 0.16060 0.19052 0.22023 1.17463 0.81393 0.80440 0.43224 0.72529 0.90771 0.85799 0.15676 0.10742 0.08638 1.17459 0.81399 0.81492 0.18807 0.85799 0.79040 0.81735 0.03749 0.10354 0.10207 1.17413 0.81430 0.72834 0.70703 0.89449 0.94377 0.92769 0.16740 0.20481 0.20374 0.51634 0.23824 0.50937 0.23933 0.51125 0.26650 0.51037 0.24441 0.51718 0.30716 0.50646 0.23554 0.50808 0.24914 0.50799 0.24695 -1.1770 -3.1685 0.9109 3.5007 -39.7610 -50.9688 -49.0492 -0.5450 -6.0151 0.4617 6.8320 -4.3758 -2.4562 -0.5450 -6.0151 0.4617 3.4452 -0.1639 -0.0811 0.2594 -4.1924 -2.5702 -1.6212 -0.9917 5.7851 -6.7579 -734.1729 -333.5574 -152.3052 -11.4819 1.2545 -2.4098 1.6920 8.1995 -5.0508 -182.8283 -157.4930 -87.2419 -0.5381 -3.2039 -2.8183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:5,8,6,4,7,2,3,1/CRV:3.3,5.3,6.1,7.1/rA:16OO1O1CCC3C3CHHHHHHHH/rB:;;s1;s4;s2s4;s1s3;s7;s4;s5;s5;s5;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.796574 0.000000 2.334484 3.333591 0.000000 1.476441 2.474158 2.745908 0.000000 2.429337 3.548846 4.188353 1.536554 0.000000 2.473453 1.247720 3.222536 1.533728 2.538520 0.000000 1.410974 3.152124 1.249270 2.447011 3.713152 3.130194 0.000000 2.396996 4.107076 2.472264 3.760829 4.807573 4.371898 1.508895 0.000000 2.119737 3.124275 2.429390 1.110467 2.195708 2.141027 2.590712 4.054353 0.000000 2.668936 3.565466 4.762265 2.185601 1.103002 2.823892 4.066210 4.917947 3.111989 0.000000 3.401469 3.926662 4.842051 2.184560 1.104889 2.774539 4.580079 5.794011 2.556390 1.794715 0.000000 2.687561 4.470430 4.404518 2.174176 1.102199 3.490736 3.886973 4.870228 2.516654 1.790118 1.789785 0.000000 3.466945 2.070837 4.055267 2.224765 2.818260 1.121532 4.146300 5.459687 2.552357 3.198410 2.592597 3.818593 0.000000 2.833195 3.829256 3.034834 4.129793 5.193449 4.392553 2.138085 1.105237 4.597167 5.128714 6.154393 5.441710 5.507225 0.000000 2.517461 4.686339 3.282758 3.982331 4.711231 4.819354 2.164192 1.101353 4.380433 4.710517 5.777645 4.601588 5.895008 1.782526 0.000000 3.316457 4.917244 2.663264 4.571917 5.698445 5.186504 2.147911 1.099985 4.649887 5.920241 6.646373 5.680074 6.233828 1.791656 1.810490 0.000000 2.9267509 1.4818220 1.2350032 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2027 LenP2D= 7457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 5.45D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -420.244184798076 -420.310964480756 -0.066779682680 -420.386276493343 -0.075312012587 -419.976607363378 0.409669129966 -420.431808044319 -0.455200680942 -420.464498558570 -0.032690514251 -420.468554225016 -0.004055666446 -420.468659107303 -0.000104882286 -420.468669019527 -0.000009912225 -420.468719523106 -0.000050503578 -420.468719461681 0.000000061425 -420.468719565336 -0.000000103656 -420.468719571428 -0.000000006092 -420.468719573077 -0.000000001648 -420.468719573184 -0.000000000108 -420.468719573202 -0.000000000017 -420.468719573202 0.000000000000 -420.468719573 17 4.191622325369e+02 -1.758828738864e+03 5.323978730769e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11813701. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.63066385e-01 -1.24660295e+00 3.58370067e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 0.012071415 -0.026355967 -0.017435982 0.010240041 0.015354796 -0.031015425 -0.010489327 0.028352107 0.033369949 -0.013812085 0.004828844 0.013633217 -0.004089219 -0.002727520 -0.007154520 -0.022074462 0.001517982 0.022948666 0.028861389 -0.017647059 -0.027091108 0.005728573 0.002640842 0.001461398 -0.000142067 0.001071009 0.008726592 -0.000178347 0.002456659 -0.005075172 -0.004930145 0.000787962 0.003879382 0.001589331 -0.004649918 0.003578299 -0.005091476 0.002491887 0.009183468 -0.001232462 -0.003292254 -0.007007731 0.000568314 -0.007458756 -0.003663252 0.002980525 0.002629386 0.001662218 0.033369949 0.013179928 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -420.479365696636 -420.479459618086 -0.000093921450 -420.479460007573 -0.000000389486 -420.479460359633 -0.000000352061 -420.479459664616 0.000000695017 -420.479459532616 0.000000132000 -420.479459727031 -0.000000194415 -420.479459740264 -0.000000013233 -420.479459742367 -0.000000002102 -420.479459742652 -0.000000000285 -420.479459742676 -0.000000000024 -420.479459742680 -0.000000000004 -420.479459743 12 4.185903972144e+02 -1.737804335047e+03 5.223490493335e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11811898. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 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 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 -18.810808 -18.785222 -18.764896 -10.035125 -10.004045 -9.982554 -9.915994 -9.909049 -1.014805 -0.976318 -0.936095 -0.739671 -0.682740 -0.614818 -0.564423 -0.497060 -0.462835 -0.443595 -0.417057 -0.408274 -0.394677 -0.380887 -0.372912 -0.357043 -0.354146 -0.341224 -0.332210 -0.307958 -0.269167 -0.233229 -0.220298 -0.090894 -0.048806 0.045486 0.088855 0.096548 0.105187 0.109472 0.130963 0.147697 0.154059 0.157375 0.162853 0.166203 0.187670 0.195751 0.230183 0.251091 0.254127 0.259318 0.270013 0.275955 0.298074 0.325085 0.348855 0.356758 0.365715 0.386682 0.415474 0.445236 0.493150 0.498711 0.534851 0.591093 0.632766 0.661453 0.672398 0.678912 0.769492 0.801409 0.834725 0.867988 0.873143 0.893889 0.920274 0.940017 1.017302 1.028703 1.059905 1.072690 1.081145 1.104056 1.151403 1.227236 1.251026 1.621021 1.635424 1.711421 22.356852 22.395172 22.530559 22.598013 22.607476 41.480259 41.508850 41.519365 29.115718 29.117326 29.117121 15.958353 15.955971 15.958481 15.956314 15.954865 2.459350 2.710579 2.822433 1.588279 1.499997 1.544509 1.745755 1.589235 1.291952 1.520976 1.775221 1.377187 1.857820 1.483575 1.478961 1.370682 1.299649 1.871758 1.705492 2.081320 2.424402 2.418511 2.243407 2.026491 2.257715 2.188908 1.337255 1.429350 1.251869 1.376525 1.322093 1.032644 1.180896 1.042581 1.441185 1.174934 1.605089 1.537733 1.649144 1.289626 1.366939 1.391483 1.698131 1.656455 1.750350 1.404496 2.451445 1.867975 1.506401 2.128691 1.888634 2.304729 3.404253 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-0.21680 0.10842 0.05967 -0.26637 -0.48789 -0.37419 0.18159 -1.44552 -0.14661 -0.46831 -0.20621 0.21188 -0.32714 -0.30576 -0.09676 2.19153 -0.03287 0.04542 -0.13647 0.41243 0.05344 -0.15625 -0.03476 -0.07826 0.01562 -0.00143 -0.06918 -0.11030 0.00205 0.01015 -0.02826 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|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 1.13243 0.85925 0.95295 0.90344 0.97167 1.22399 1.21531 0.15279 0.44098 0.41279 1.13259 0.85910 0.98479 0.85999 1.17650 1.18697 0.98838 0.34981 0.34275 0.28659 1.13254 0.85916 0.97693 0.85703 1.30203 1.02864 1.04550 0.44587 0.33424 0.26302 1.17443 0.81407 0.75020 0.54184 0.75600 0.88709 0.91648 0.00586 0.04419 0.12614 1.17422 0.81435 0.72518 0.70336 0.88980 0.89131 0.93863 0.15571 0.17861 0.22399 1.17470 0.81399 0.80354 0.45149 0.86332 0.86306 0.73459 0.12748 0.09380 0.11414 1.17471 0.81403 0.81714 0.21606 0.83439 0.74515 0.83540 0.04837 0.12001 0.08321 1.17416 0.81434 0.72762 0.71529 0.89375 0.94086 0.91439 0.16966 0.21165 0.19335 0.50330 0.24498 0.50722 0.24988 0.50713 0.27981 0.50762 0.24606 0.50827 0.32506 0.50052 0.23758 0.50463 0.24912 0.50482 0.25088 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C H H H H H H H H -0.265606 -0.167462 -0.244950 -0.016314 -0.695164 -0.040104 0.311533 -0.755081 0.251724 0.242902 0.213061 0.246328 0.166675 0.261907 0.246246 0.244305 0.00000 -7.01096339e-01 -1.11712875e+00 5.33195739e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7820 -2.8395 0.1355 3.3551 -38.1265 -51.2476 -50.0534 -1.0023 -6.7726 0.5838 8.3493 -4.7718 -3.5776 -1.0023 -6.7726 0.5838 -1.9553 -1.0276 -5.9734 -0.2330 -1.1307 -6.6519 -4.9498 -0.5629 4.6966 -5.0299 -766.1792 -354.5059 -175.2294 -8.2256 -2.9940 13.8199 15.5150 6.3760 4.2487 -191.7647 -169.7537 -89.2701 1.9852 -4.0234 1.9257 0 -420.4794597 4.906E-9 7.391E-5 6.2075206,-3.5476906,-2.65983,-0.7451931,-5.0352512,0.4340651 C01 [X(C5H8O3)] -0.7010963 -1.1171287 0.0533196 @ -0.000289298 -0.000028295 0.000028892 0.000014517 0.000001677 -0.000011829 -0.000044371 0.000010473 -0.000002047 0.000243417 -0.000073321 -0.000132111 -0.000025090 -0.000012413 -0.000012066 -0.000041559 0.000041671 0.000026187 0.000257711 0.000044248 0.000103430 -0.000055034 -0.000002463 0.000032827 -0.000015595 0.000008175 0.000014290 0.000006903 0.000011003 -0.000007034 -0.000003926 0.000005444 -0.000003557 -0.000009379 -0.000001780 0.000002825 -0.000000102 -0.000005522 0.000007990 -0.000009586 -0.000008832 -0.000023324 -0.000007724 0.000004707 -0.000040240 -0.000020887 0.000005228 0.000015769 108.0517 AuxInfo=1/0/N:5,8,6,4,7,2,3,1/CRV:3.3,5.3,6.1,7.1/rA:16OO1O1CCC3C3CHHHHHHHH/rB:;;s1;s4;s2s4;s1s3;s7;s4;s5;s5;s5;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000090728 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0517 0 1 AuxInfo=1/0/N:5,8,6,4,7,2,3,1/CRV:3.3,5.3,6.1,7.1/rA:16OO1O1CCC3C3CHHHHHHHH/rB:;;s1;s4;s2s4;s1s3;s7;s4;s5;s5;s5;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11074.inp" -scrdir="/scratch/" chk=000090728-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 000090728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000276 0.000074 0.014309 0.004828 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.944013e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 376.3854486380 96 224 96 31 31 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:5,8,6,4,7,2,3,1/CRV:3.3,5.3,6.1,7.1/rA:16OO1O1CCC3C3CHHHHHHHH/rB:;;s1;s4;s2s4;s1s3;s7;s4;s5;s5;s5;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.796574 0.000000 2.334483 3.333591 0.000000 1.476442 2.474158 2.745908 0.000000 2.429337 3.548845 4.188352 1.536554 0.000000 2.473454 1.247720 3.222536 1.533728 2.538519 0.000000 1.410973 3.152124 1.249270 2.447011 3.713152 3.130194 0.000000 2.396996 4.107077 2.472265 3.760830 4.807574 4.371899 1.508895 0.000000 2.119737 3.124275 2.429390 1.110467 2.195708 2.141027 2.590711 4.054353 0.000000 2.668937 3.565466 4.762264 2.185601 1.103002 2.823892 4.066210 4.917948 3.111989 0.000000 3.401469 3.926661 4.842050 2.184559 1.104888 2.774539 4.580078 5.794011 2.556389 1.794714 0.000000 2.687561 4.470430 4.404518 2.174176 1.102199 3.490736 3.886973 4.870229 2.516653 1.790118 1.789784 0.000000 3.466945 2.070836 4.055267 2.224765 2.818259 1.121532 4.146300 5.459688 2.552357 3.198410 2.592597 3.818592 0.000000 2.833195 3.829257 3.034835 4.129793 5.193450 4.392553 2.138086 1.105237 4.597167 5.128714 6.154393 5.441710 5.507225 0.000000 2.517462 4.686340 3.282758 3.982332 4.711232 4.819355 2.164193 1.101353 4.380433 4.710518 5.777645 4.601588 5.895008 1.782527 0.000000 3.316457 4.917244 2.663264 4.571918 5.698445 5.186505 2.147912 1.099985 4.649888 5.920241 6.646373 5.680075 6.233828 1.791656 1.810490 0.000000 C5H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:5,8,6,4,7,2,3,1/CRV:3.3,5.3,6.1,7.1/rA:16OO1O1CCC3C3CHHHHHHHH/rB:;;s1;s4;s2s4;s1s3;s7;s4;s5;s5;s5;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 2.9267517 1.4818218 1.2350031 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= 2080 NPrTT= 10632 LenC2= 2027 LenP2D= 7457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 5.45D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -420.253313056459 -420.313346196544 -0.060033140085 -420.377897853365 -0.064551656821 -419.979040456136 0.398857397229 -420.448595358221 -0.469554902086 -420.470624885452 -0.022029527231 -420.479224970611 -0.008600085159 -420.479417713501 -0.000192742890 -420.479425435462 -0.000007721961 -420.479471008259 -0.000045572797 -420.479470904103 0.000000104156 -420.479471066461 -0.000000162358 -420.479471076821 -0.000000010360 -420.479471080382 -0.000000003561 -420.479471080607 -0.000000000225 -420.479471080618 -0.000000000011 -420.479471080624 -0.000000000006 -420.479471081 17 4.185903580794e+02 -1.737804233117e+03 5.223489553187e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11812058. IVT= 47542 IEndB= 47542 NGot= 939524096 MDV= 928635059 LenX= 928635059 LenY= 928625402 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= 4656 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11805714. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.95D-15 1.96D-09 XBig12= 7.05D+01 3.79D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.95D-15 1.96D-09 XBig12= 3.38D+01 1.28D+00. 48 vectors produced by pass 2 Test12= 3.95D-15 1.96D-09 XBig12= 5.33D-02 3.50D-02. 48 vectors produced by pass 3 Test12= 3.95D-15 1.96D-09 XBig12= 1.81D-05 5.72D-04. 28 vectors produced by pass 4 Test12= 3.95D-15 1.96D-09 XBig12= 2.22D-09 7.00D-06. 3 vectors produced by pass 5 Test12= 3.95D-15 1.96D-09 XBig12= 1.17D-13 4.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 223 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.279 3.948 57.712 -3.852 0.605 54.452 106.181 14.063 98.306 -5.410 3.527 106.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT275S 2017-06-20T12:34:07.000+02:00 -18.81081 -18.78523 -18.76490 -10.03513 -10.00405 -9.98256 -9.91599 -9.90905 -1.01481 -0.97632 -0.93610 -0.73967 -0.68274 -0.61482 -0.56442 -0.49706 -0.46284 -0.44360 -0.41706 -0.40828 -0.39468 -0.38089 -0.37291 -0.35704 -0.35415 -0.34123 -0.33221 -0.30796 -0.26917 -0.23323 -0.22030 -0.09090 -0.04881 0.04548 0.08885 0.09654 0.10519 0.10947 0.13096 0.14770 0.15406 0.15737 0.16286 0.16620 0.18767 0.19573 0.23018 0.25109 0.25412 0.25932 0.27001 0.27594 0.29805 0.32507 0.34885 0.35674 0.36573 0.38668 0.41544 0.44524 0.49315 0.49871 0.53484 0.59108 0.63276 0.66145 0.67239 0.67891 0.76949 0.80141 0.83472 0.86799 0.87315 0.89388 0.92028 0.94001 1.01730 1.02871 1.05990 1.07269 1.08115 1.10406 1.15140 1.22723 1.25101 1.62100 1.63542 1.71141 22.35685 22.39517 22.53056 22.59801 22.60748 41.48025 41.50885 41.51936 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C H H H H H H H H -0.265580 -0.167460 -0.244924 -0.016365 -0.695137 -0.040116 0.311472 -0.755052 0.251756 0.242896 0.213054 0.246332 0.166687 0.261899 0.246244 0.244294 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O C C C C C -0.265580 -0.167460 -0.244924 0.235391 0.007144 0.126571 0.311472 -0.002614 0.00000 -6.67178662e-01 -1.13705943e+00 -6.49191040e-02 7.42787546e+01 3.94827755e+00 5.77122959e+01 -3.85189001e+00 6.04879386e-01 5.44515914e+01 -7.1679 -5.4752 -0.0007 -0.0006 -0.0004 3.8314 53.5452 80.1435 84.8708 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 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 53.5446 80.1166 84.8401 109.9944 173.9891 200.0593 263.4665 311.1140 397.7935 408.5029 554.9415 598.8522 679.4909 764.9764 849.9767 888.4801 924.7590 996.5048 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