Gaussian 09 GINC-KIMIK2123 CBGUSER 000074116 EM64L-G09RevD.01 6-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 80.0416 0 1 AuxInfo=1/0/N:6,3,5,4,2,1/rA:16OOCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s3;s3;s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6141.inp" -scrdir="/scratch/" chk=000074116.chk nprocshared=8 mem=31GB #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 000074116 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 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 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 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 (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 2 3 3 3 3 4 4 5 5 6 6 6 4 6 5 16 4 5 7 8 9 10 11 12 13 14 15 1.4213 1.4211 1.4209 0.9724 1.5206 1.5198 1.0977 1.0974 1.0966 1.0965 1.0947 1.0946 1.0932 1.0943 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 4 4 4 5 5 7 1 1 1 3 3 9 2 2 2 3 3 11 1 1 1 13 13 14 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 16 5 7 8 7 8 8 3 9 10 9 10 10 3 11 12 11 12 12 13 14 15 14 15 15 111.5458 107.0541 112.0063 109.9303 109.9924 110.0112 110.083 104.5595 109.8409 109.2665 109.4281 109.8902 109.7945 108.5985 108.8679 108.4989 108.5631 110.9296 110.9137 109.0034 108.3484 110.5377 110.5312 108.6056 108.5861 110.167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 16 16 16 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 9 10 13 14 15 3 11 12 1 9 10 1 9 10 1 9 10 2 11 12 2 11 12 2 11 12 179.0303 -60.3545 58.4315 179.8262 60.9312 -61.3064 -179.986 59.1892 -59.142 179.1843 58.9468 -60.4387 56.5583 -63.6793 176.9352 -58.0535 -178.291 62.3235 -179.3686 -60.0481 61.2416 -56.7885 62.5319 -176.1784 57.9205 177.241 -61.4693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 78 100 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= 1596 NPrTT= 7906 LenC2= 1544 LenP2D= 5762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 5.80D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00490 0.00503 0.01396 0.01413 0.01416 0.03714 0.04819 0.05413 0.05484 0.05533 0.06038 0.08324 0.10209 0.10564 0.11199 0.11605 0.12154 0.13531 0.13604 0.14864 0.16000 0.16170 0.16428 0.20399 0.21952 0.23816 0.23850 0.30294 0.30751 0.33746 0.33952 0.34068 0.34153 0.34192 0.34282 0.34313 0.34322 0.34453 0.37099 0.42324 0.44785 0.52962 RFO step: Lambda=-5.27086848D-06. 1 2 3 0.00215668 0.00000608 0.00000000 0.00000389 0.00000167 0.00000167 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 A26 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 2.76581 2.75610 2.78000 1.87178 2.89732 2.89601 2.08773 2.08768 2.10919 2.10918 2.10411 2.10409 2.08190 2.10224 2.10222 1.96209 1.91038 1.95735 1.90755 1.90818 1.90675 1.90724 1.87494 1.87280 1.91999 1.92006 1.93598 1.93628 1.87917 1.86066 1.93368 1.93358 1.92417 1.92450 1.88766 1.85682 1.94914 1.94882 1.90759 1.90777 1.89303 3.13536 -1.04008 1.02723 -3.14134 1.06175 -1.06120 -3.14064 1.04868 -1.04645 3.13714 1.03954 -1.04820 1.01994 -1.07766 3.11779 -1.02780 -3.12540 1.07005 -3.13986 -1.03987 1.04327 -1.02221 1.07778 -3.12226 1.02453 3.12453 -1.07552 0.00076 0.00060 0.00068 -0.00022 -0.00039 -0.00035 -0.00007 -0.00007 -0.00035 -0.00035 -0.00028 -0.00028 -0.00021 -0.00027 -0.00027 -0.00038 0.00009 0.00014 -0.00004 -0.00005 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00006 0.00012 0.00001 0.00001 0.00002 -0.00006 -0.00008 0.00010 -0.00002 -0.00003 0.00000 -0.00004 -0.00005 0.00014 0.00002 -0.00004 0.00010 0.00000 0.00008 -0.00008 0.00000 0.00007 -0.00008 0.00001 0.00006 -0.00003 -0.00002 0.00002 -0.00007 0.00003 0.00007 -0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00003 0.00000 0.00208 0.00140 0.00140 0.00035 0.00010 -0.00002 -0.00060 -0.00060 -0.00059 -0.00059 -0.00058 -0.00058 -0.00030 -0.00046 -0.00046 -0.00135 -0.00110 0.00119 -0.00054 -0.00058 -0.00087 -0.00097 0.00179 -0.00050 -0.00110 -0.00109 0.00108 0.00106 0.00051 0.00011 -0.00085 -0.00080 0.00050 0.00047 0.00057 -0.00005 -0.00113 -0.00108 0.00111 0.00111 0.00015 0.00100 0.00137 0.00065 0.00026 -0.00043 0.00096 0.00002 -0.00017 0.00020 0.00097 0.00198 -0.00005 0.00165 0.00267 0.00063 0.00012 0.00114 -0.00089 -0.00087 -0.00154 -0.00023 -0.00136 -0.00204 -0.00073 -0.00025 -0.00093 0.00038 0.00133 0.00120 0.00116 -0.00057 -0.00156 -0.00105 0.00018 0.00019 -0.00068 -0.00068 -0.00048 -0.00047 -0.00047 -0.00051 -0.00050 -0.00140 0.00043 -0.00008 0.00017 -0.00010 0.00078 0.00051 -0.00134 -0.00077 0.00023 0.00019 -0.00058 -0.00073 0.00165 -0.00100 0.00029 0.00035 -0.00031 -0.00047 0.00110 -0.00093 0.00065 0.00077 -0.00091 -0.00099 0.00128 0.00177 0.00073 0.00301 0.00005 0.00136 -0.00129 -0.00015 0.00068 -0.00113 0.00140 0.00194 0.00073 0.00034 0.00088 -0.00033 0.00192 0.00246 0.00125 -0.00081 -0.00124 -0.00037 -0.00011 -0.00054 0.00033 -0.00098 -0.00141 -0.00053 0.00341 0.00261 0.00256 -0.00022 -0.00145 -0.00107 -0.00042 -0.00041 -0.00127 -0.00128 -0.00107 -0.00105 -0.00077 -0.00097 -0.00096 -0.00275 -0.00067 0.00111 -0.00037 -0.00068 -0.00008 -0.00046 0.00046 -0.00126 -0.00087 -0.00089 0.00050 0.00032 0.00215 -0.00089 -0.00056 -0.00045 0.00019 0.00000 0.00167 -0.00098 -0.00048 -0.00031 0.00020 0.00011 0.00142 0.00277 0.00210 0.00366 0.00031 0.00094 -0.00033 -0.00013 0.00051 -0.00092 0.00236 0.00392 0.00068 0.00199 0.00355 0.00030 0.00204 0.00360 0.00035 -0.00168 -0.00278 -0.00060 -0.00147 -0.00257 -0.00039 -0.00123 -0.00234 -0.00015 2.76922 2.75870 2.78257 1.87156 2.89587 2.89494 2.08730 2.08726 2.10792 2.10790 2.10305 2.10304 2.08113 2.10127 2.10126 1.95934 1.90971 1.95846 1.90718 1.90750 1.90667 1.90678 1.87540 1.87154 1.91912 1.91916 1.93648 1.93660 1.88132 1.85976 1.93312 1.93313 1.92436 1.92449 1.88933 1.85585 1.94865 1.94850 1.90780 1.90788 1.89445 3.13813 -1.03799 1.03089 -3.14103 1.06268 -1.06153 -3.14077 1.04918 -1.04737 3.13950 1.04346 -1.04752 1.02193 -1.07411 3.11810 -1.02575 -3.12180 1.07041 -3.14154 -1.04265 1.04267 -1.02368 1.07521 -3.12266 1.02330 3.12219 -1.07567 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000759 0.000196 0.006854 0.002157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.067847e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 4 6 5 16 4 5 7 8 9 10 11 12 13 14 15 1.4636 1.4585 1.4711 0.9905 1.5332 1.5325 1.1048 1.1048 1.1161 1.1161 1.1134 1.1134 1.1017 1.1125 1.1124 -DE/DX = 0.0008|-DE/DX = 0.0006|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003 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 4 5 4 4 4 5 5 7 1 1 1 3 3 9 2 2 2 3 3 11 1 1 1 13 13 14 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 16 5 7 8 7 8 8 3 9 10 9 10 10 3 11 12 11 12 12 13 14 15 14 15 15 112.4196 109.4565 112.148 109.2944 109.3307 109.249 109.2768 107.4263 107.3037 110.0075 110.0112 110.9236 110.9404 107.6684 106.6077 110.792 110.786 110.247 110.2655 108.1552 106.3881 111.6772 111.659 109.297 109.3069 108.4624 -DE/DX = -0.0004|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 6 6 6 4 4 4 16 16 16 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 9 10 13 14 15 3 11 12 1 9 10 1 9 10 1 9 10 2 11 12 2 11 12 2 11 179.6429 -59.5924 58.8558 -179.9854 60.8336 -60.8024 -179.9456 60.0849 -59.9569 179.7449 59.5612 -60.0572 58.4384 -61.7452 178.6364 -58.8884 -179.0721 61.3095 -179.901 -59.5802 59.775 -58.5685 61.7523 -178.8925 58.7014 179.0222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:6,3,5,4,2,1/rA:16OOCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s3;s3;s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 4.800835 0.000000 2.408223 2.392733 0.000000 1.421325 3.752832 1.520610 0.000000 3.762683 1.420864 1.519764 2.520677 0.000000 1.421064 6.052420 3.690771 2.350129 4.870095 0.000000 2.642498 2.626387 1.097691 2.157576 2.157860 3.982244 0.000000 2.654783 2.636145 1.097432 2.158171 2.158575 3.981274 1.736358 0.000000 2.061840 4.057319 2.156229 1.096572 2.759861 2.603504 2.515504 3.066047 0.000000 2.063800 4.069792 2.154965 1.096506 2.770188 2.590716 3.064466 2.505903 1.780946 0.000000 4.084441 2.050405 2.167155 2.783332 1.094671 5.039876 2.522729 3.073479 2.571345 3.138571 0.000000 4.098596 2.051160 2.166905 2.792451 1.094604 5.048413 3.072497 2.516544 3.135591 2.592806 1.782360 0.000000 2.047602 6.847871 4.455368 3.286210 5.766648 1.093230 4.595938 4.601985 3.591792 3.585478 5.988175 6.000663 0.000000 2.075560 6.287545 4.031115 2.626027 5.039436 1.094276 4.222269 4.569021 2.398668 2.973787 4.969167 5.285301 1.776500 0.000000 2.075556 6.285721 4.022125 2.628931 5.040644 1.094375 4.561308 4.198077 3.000696 2.388020 5.286611 4.979345 1.776363 1.794666 0.000000 5.616310 0.972410 3.230379 4.451374 1.942897 6.793966 3.517589 3.524947 4.633939 4.649018 2.273680 2.274299 7.651229 6.958282 6.960560 0.000000 18.1255667 1.2030827 1.1610899 -9.88347 -0.94932 -0.94222 -0.71180 -0.63740 -0.57615 -0.53095 -0.46365 -0.44190 -0.43333 -0.40688 -0.39506 -0.36195 -0.34619 -0.31790 -0.29381 -0.27337 -0.25755 -0.21388 -0.19860 0.04310 0.06329 0.09646 0.10797 0.12125 0.14694 0.15975 0.16479 0.17818 0.18898 0.19988 0.21134 0.21323 0.23783 0.24486 0.24719 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0.78975 0.49998 0.14048 -0.00540 -0.20860 -0.80694 0.09210 -0.06880 0.00488 0.00480 0.15723 0.01576 0.09119 0.64769 -0.00991 -0.00464 0.00629 -0.00037 -0.00382 -0.02516 0.00949 0.00008 0.00080 0.00053 0.00059 0.00034 0.00111 -0.00245 0.00693 -0.02524 -0.03472 0.04410 0.01398 0.13078 0.00095 0.01647 -0.00095 -0.05412 -0.00151 -0.01607 -0.06041 0.00101 -0.09703 0.04788 -0.00027 -0.00093 1.01746 0.03577 -0.32130 -0.14308 0.59853 -1.08059 0.00291 -0.17053 -0.21397 -0.02369 -0.47776 0.03595 0.25463 -0.00447 -0.11074 0.38502 -0.04052 0.01054 0.34670 0.00171 -0.08398 0.02504 0.00244 -0.40184 -0.71896 -0.22985 -0.27890 -0.03710 -0.10211 0.00319 0.35920 1.20115 -0.02409 0.32878 -1.75202 0.14484 -0.39578 0.00111 0.35599 0.11940 0.02596 -0.01846 0.01108 0.01193 0.51020 -0.10796 -0.31605 -0.06132 -0.01765 -0.04989 -0.00029 -0.00769 -0.03176 -0.03609 -0.00320 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 H 1S 2S 8 H 1S 2S 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 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 H 1S|2S|8 H 1S|2S|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 1.13229 0.85947 0.94049 0.89032 0.94865 1.13610 1.36549 0.11910 0.37994 0.47633 1.13230 0.85952 0.94408 0.90215 0.96665 1.13151 1.36545 0.18486 0.41221 0.53140 1.17422 0.81421 0.72844 0.59442 0.85387 0.89111 0.95006 0.04460 0.12439 0.22272 1.17435 0.81423 0.74630 0.58085 0.80555 0.84986 0.96086 0.01879 0.11403 0.19323 1.17434 0.81430 0.74604 0.58613 0.78601 0.87028 0.96057 0.05132 0.13273 0.20642 1.17430 0.81432 0.75054 0.64283 0.78749 0.91454 0.96311 0.09602 0.18296 0.18542 0.51262 0.25419 0.51299 0.25429 0.52258 0.29634 0.52261 0.29696 0.52420 0.29109 0.52423 0.29087 0.51792 0.24571 0.51988 0.28093 0.51980 0.28073 0.50056 0.15744 -0.2156 -3.5231 -0.0102 3.5297 -31.4034 -39.2054 -37.7884 -3.7875 0.0930 -0.0267 4.7290 -3.0730 -1.6560 -3.7875 0.0930 -0.0267 8.9954 6.7333 -0.0084 2.9873 -21.7870 0.2062 1.0062 0.8616 0.0314 -0.0115 -857.9546 -107.7912 -61.7453 -75.4041 0.8662 -2.5947 0.1070 -0.0521 -0.0030 -200.0200 -192.8659 -25.3383 -0.1299 -0.1029 0.7960 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:6,3,5,4,2,1/rA:16OOCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s3;s3;s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 4.820639 0.000000 2.414066 2.408629 0.000000 1.463604 3.796543 1.533196 0.000000 3.797078 1.471115 1.532504 2.543793 0.000000 1.458464 6.141104 3.746649 2.428472 4.967426 0.000000 2.638207 2.628894 1.104777 2.165776 2.164585 4.012893 0.000000 2.642455 2.630417 1.104751 2.166225 2.164925 4.012426 1.781022 0.000000 2.122671 4.141966 2.195154 1.116135 2.810710 2.693424 2.533846 3.102484 0.000000 2.122713 4.145710 2.195364 1.116129 2.814903 2.687673 3.102263 2.531764 1.802136 0.000000 4.126164 2.137020 2.183889 2.799085 1.113448 5.142015 2.521022 3.093089 2.604279 3.171945 0.000000 4.130151 2.136935 2.184116 2.800921 1.113434 5.143306 3.092995 2.520840 3.168241 2.610937 1.803357 0.000000 2.060953 6.880456 4.474949 3.350361 5.829161 1.101694 4.590007 4.591481 3.679964 3.676008 6.065336 6.067947 0.000000 2.136186 6.428342 4.120462 2.725637 5.177891 1.112457 4.276859 4.635128 2.511940 3.085313 5.110651 5.419501 1.805912 0.000000 2.135953 6.424821 4.116013 2.725114 5.176084 1.112446 4.631587 4.267825 3.093920 2.505035 5.419596 5.110129 1.806013 1.805246 0.000000 5.690277 0.990501 3.284121 4.547653 2.028791 6.950067 3.544530 3.545383 4.775993 4.780441 2.410353 2.409476 7.749263 7.173190 7.170542 0.000000 17.1498571 1.1731681 1.1300527 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= 80 80 80 80 80 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 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= 1596 NPrTT= 7906 LenC2= 1542 LenP2D= 5739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 6.26D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 79 79 79 79 79 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -308.293460604450 -308.326295696261 -0.032835091811 -308.431497852842 -0.105202156582 -308.436583595545 -0.005085742702 -308.438251513909 -0.001667918364 -308.438278601582 -0.000027087673 -308.438281049882 -0.000002448301 -308.438363125868 -0.000082075986 -308.438363157619 -0.000000031750 -308.438363158228 -0.000000000610 -308.438363162206 -0.000000003978 -308.438363162266 -0.000000000059 -308.438363162275 -0.000000000009 -308.438363162 13 3.074425858468e+02 -1.218339843980e+03 3.544057857108e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6192348. IVT= 38902 IEndB= 38902 NGot= 4160749568 MDV= 4155460247 LenX= 4155460247 LenY= 4155453406 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.48248971e-02 -1.38611104e+00 -4.01199804e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001632216 0.029484164 -0.000050520 0.015582751 0.027437529 -0.000180021 -0.000602455 0.006516386 0.000223419 0.014257866 -0.002741645 0.000019746 -0.014036482 -0.005506017 -0.000013527 -0.011834170 0.001606187 0.000005308 0.000452486 0.000335600 0.006799590 0.000437027 0.000340199 -0.006840248 0.000815038 -0.009910048 0.008989102 0.000447990 -0.009919064 -0.009005898 -0.006967612 -0.009757926 0.008818106 -0.006743917 -0.009911334 -0.008778417 -0.003148374 0.005006958 0.000082368 -0.003613462 -0.009447591 0.007695496 -0.003523319 -0.009215617 -0.007867902 0.016844417 -0.004317781 0.000103399 0.029484164 0.009179662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -308.445400579560 -308.445433994410 -0.000033414851 -308.445437526613 -0.000003532203 -308.445446410836 -0.000008884223 -308.445512628770 -0.000066217934 -308.445512647763 -0.000000018993 -308.445512665264 -0.000000017500 -308.445512670143 -0.000000004879 -308.445512670528 -0.000000000385 -308.445512670531 -0.000000000003 -308.445512670531 0.000000000000 -308.445512671 11 3.069587622780e+02 -1.209665086273e+03 3.504441706425e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6192348. IVT= 38902 IEndB= 38902 NGot= 4160749568 MDV= 4155460247 LenX= 4155460247 LenY= 4155453406 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= 3240 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 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 -18.756819 -18.756113 -9.944822 -9.940893 -9.932561 -9.887694 -0.926927 -0.921271 -0.706881 -0.631091 -0.573909 -0.526284 -0.454192 -0.433360 -0.425382 -0.395465 -0.387937 -0.356081 -0.337802 -0.315611 -0.294076 -0.274203 -0.259611 -0.215728 -0.198867 0.037087 0.052206 0.085596 0.101524 0.116188 0.140352 0.155664 0.157408 0.168489 0.175934 0.178243 0.200009 0.203528 0.237850 0.240469 0.245683 0.248150 0.296055 0.298775 0.321598 0.326655 0.345597 0.374580 0.379644 0.424365 0.465680 0.474601 0.636203 0.683145 0.767421 0.787558 0.841241 0.848171 0.873451 0.905380 0.916271 0.961417 0.993710 0.997061 1.026020 1.055763 1.063709 1.126358 1.136566 1.196743 1.217310 1.291890 1.648022 1.717258 22.460656 22.524587 22.573883 22.646663 41.481782 41.528538 29.118448 29.119191 15.960860 15.960010 15.958950 15.956493 2.486992 2.551768 1.510288 1.625169 1.689752 1.335921 1.642545 0.936698 1.554124 1.087992 1.291621 1.079954 1.539768 1.482586 1.136542 2.013150 2.109574 2.162693 2.168293 1.522595 1.604741 1.388014 1.386410 1.037065 1.276361 1.328881 1.342685 1.807917 1.560037 1.080455 1.491854 1.269164 1.572995 1.512492 1.161776 1.249008 1.654769 1.027248 1.201876 2.233616 1.781509 1.944862 1.153389 2.292310 2.106378 2.645692 2.466611 2.444995 2.659095 2.602407 3.013135 2.780653 3.000733 3.179470 2.607688 3.033716 2.456110 3.094900 2.388406 2.490534 2.567260 2.577557 2.684881 2.757491 2.771974 2.954946 4.677516 5.058183 57.400386 57.393708 57.397561 57.381376 105.852408 105.847339 3.069587622780D+02 PT234.400S Tue Jun 6 20:22:52 2017 Mulliken 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0.01579 -0.05690 0.12562 0.01986 0.01474 -0.03086 0.02757 0.04802 0.02474 0.01354 -0.02264 0.03446 0.04401 0.03681 -0.02682 -0.01328 0.07180 0.12030 -0.02417 -0.10438 -0.08519 0.03009 0.06557 0.02784 0.08437 0.21417 0.00151 0.53237 0.00192 -0.73541 -0.03672 -0.22570 -0.49654 0.65812 0.51725 0.23724 0.18787 -0.40780 -0.10118 0.01729 0.15300 0.01819 0.02004 -0.00533 0.00274 0.00341 0.00910 -0.00049 0.00005 0.00001 -0.00069 0.00423 -0.00011 -0.00250 -0.00011 0.00352 0.00520 0.02428 -0.01135 -0.01864 -0.02961 0.05828 -0.08683 -0.03258 -0.10908 -0.02580 0.04005 -0.04201 0.00870 0.11611 0.03170 0.18451 0.04462 -0.33681 0.02879 -0.93059 0.05033 -0.19150 0.24982 0.96229 0.43666 -0.72520 1.52142 -0.17649 0.30716 -0.38077 0.11390 0.49204 0.18090 -0.04408 -0.02778 0.13901 0.24867 0.14864 0.01641 -0.07711 0.19355 0.28007 -0.07143 -0.34769 -0.53513 -0.05897 -0.17846 0.28618 0.43002 -1.38223 -0.20452 -0.61995 0.55043 1.27730 -0.06572 0.03162 0.88816 -1.10529 -0.89187 -0.55247 0.16195 -0.15577 0.06579 0.06919 0.21121 -0.04528 -0.16375 0.08379 -0.01803 0.00093 0.03134 -0.00006 0.00026 0.00001 0.00004 -0.00009 0.00012 0.02131 0.13546 -0.05995 -0.07262 0.07874 0.02755 0.20347 0.00013 0.02705 0.00000 -0.06867 -0.00017 0.01858 -0.05466 0.00018 -0.14333 0.02754 -0.00004 -0.00018 0.13128 0.02192 -0.04338 0.00638 0.05064 -0.10265 -0.00057 0.01646 -0.04121 0.02240 0.00124 0.00181 0.04954 0.03356 -0.00237 0.00124 0.00711 0.04886 -0.00147 0.00053 0.01391 0.01325 -0.03001 -0.00096 -0.07150 -0.09931 0.09044 -0.32411 0.21224 -0.00042 0.05697 -0.20995 0.00131 -0.27104 0.84784 0.47501 0.19054 0.00556 -0.36283 0.68679 0.00528 -0.07003 -0.00321 0.00006 -0.21985 -0.07206 0.05832 0.61178 -0.02936 -0.00078 0.00420 -0.00382 -0.00517 -0.02309 0.00737 0.00006 0.00087 0.00038 0.00059 0.00028 0.00100 -0.00079 0.01104 -0.02505 -0.03155 0.03750 0.01081 0.13616 0.00011 0.01579 0.00003 -0.05372 -0.00029 -0.00145 -0.06313 0.00021 -0.10311 0.04438 -0.00005 -0.00035 0.92297 0.25590 -0.50061 -0.13372 0.61922 -0.97588 -0.00410 0.06917 -0.43732 0.29551 0.01638 0.00530 0.16547 -0.06128 0.00195 -0.00876 0.30533 0.18433 -0.00447 -0.00110 -0.07835 0.03884 -0.42740 -0.01128 -0.57516 -0.27273 -0.14051 0.05418 -0.08872 0.00150 -0.35771 1.18471 -0.01818 0.25166 -1.69447 0.18412 -0.23680 -0.00176 0.32965 0.04397 0.00172 -0.02050 -0.00258 0.00057 -0.40462 -0.25401 -0.26126 0.01470 -0.01113 -0.04362 0.00227 -0.01125 -0.02935 -0.04099 -0.00227 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 H 1S 2S 8 H 1S 2S 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 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 H 1S|2S|8 H 1S|2S|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 1.13240 0.85938 0.94662 0.90813 0.93374 1.11227 1.36185 0.14549 0.38547 0.48343 1.13238 0.85948 0.94653 0.91848 0.95514 1.11430 1.36067 0.19963 0.42449 0.53831 1.17426 0.81422 0.72867 0.60069 0.84445 0.88446 0.94779 0.03890 0.11901 0.23144 1.17444 0.81424 0.74389 0.60645 0.79237 0.83590 0.94717 0.02751 0.11441 0.19387 1.17443 0.81431 0.74281 0.60956 0.77236 0.85233 0.94822 0.06194 0.12809 0.20702 1.17437 0.81435 0.74815 0.65815 0.76009 0.91861 0.94993 0.08994 0.19116 0.19423 0.50962 0.25751 0.50970 0.25758 0.51410 0.30642 0.51410 0.30656 0.51529 0.30191 0.51531 0.30189 0.51391 0.25139 0.51224 0.28934 0.51224 0.28931 0.49063 0.16857 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C H H H H H H H H H H -0.268776 -0.449399 -0.383882 -0.250256 -0.311074 -0.498984 0.232866 0.232717 0.179479 0.179336 0.182800 0.182803 0.234701 0.198417 0.198448 0.340805 0.00000 -7.50242517e-02 -1.37982436e+00 1.59947145e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1907 -3.5072 0.0041 3.5123 -30.2832 -39.3810 -37.9747 -3.4365 0.0448 0.0029 5.5964 -3.5014 -2.0950 -3.4365 0.0448 0.0029 12.6219 6.2496 0.1837 1.0463 -19.2779 0.1252 0.8622 0.7016 0.0615 0.0062 -854.0078 -111.8653 -62.9890 -68.2788 0.1807 -5.0069 0.1103 -0.2732 0.0368 -208.0699 -199.3726 -25.9620 0.0099 -0.1113 0.4013 0 -308.4455127 4.87E-9 3.541E-4 4.1607788,-2.6031735,-1.5576053,-2.5549177,0.0332967,0.0021468 C01 [X(C4H10O2)] -0.0750243 -1.3798244 0.0015995 @ -0.000015423 0.001020322 -0.000041584 0.000707642 0.000239295 -0.000006318 -0.000040191 -0.000505131 0.000036958 0.000713883 -0.001014417 0.000005648 -0.000686610 -0.000640544 -0.000011720 -0.000636567 -0.000752602 0.000027497 -0.000010813 -0.000018482 -0.000079029 -0.000012331 -0.000008509 0.000084286 0.000011579 0.000326197 -0.000191467 0.000045720 0.000336310 0.000181017 -0.000033701 0.000257733 -0.000164885 -0.000056971 0.000252553 0.000160879 0.000135311 -0.000159434 -0.000005122 0.000026925 0.000253672 -0.000154747 0.000013384 0.000252130 0.000155852 -0.000161838 0.000160907 0.000002734 80.0416 AuxInfo=1/0/N:6,3,5,4,2,1/rA:16OOCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s3;s3;s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000074116 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 80.0416 0 1 AuxInfo=1/0/N:6,3,5,4,2,1/rA:16OOCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s3;s3;s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18514.inp" -scrdir="/scratch/" chk=000074116-Freq.chk nprocshared=8 mem=31GB #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 000074116 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 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 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 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 (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| 0.001017 0.000354 0.010169 0.003886 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.067914e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 243.8166517121 80 184 80 25 25 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 80.0416 AuxInfo=1/0/N:6,3,5,4,2,1/rA:16OOCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s3;s3;s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 4.820638 0.000000 2.414066 2.408628 0.000000 1.463604 3.796543 1.533196 0.000000 3.797077 1.471114 1.532504 2.543792 0.000000 1.458464 6.141103 3.746650 2.428472 4.967425 0.000000 2.638208 2.628893 1.104777 2.165776 2.164584 4.012893 0.000000 2.642455 2.630417 1.104751 2.166225 2.164924 4.012426 1.781022 0.000000 2.122671 4.141966 2.195155 1.116135 2.810710 2.693424 2.533847 3.102484 0.000000 2.122712 4.145710 2.195364 1.116129 2.814903 2.687672 3.102262 2.531764 1.802135 0.000000 4.126164 2.137019 2.183889 2.799085 1.113448 5.142014 2.521021 3.093088 2.604279 3.171946 0.000000 4.130151 2.136935 2.184116 2.800920 1.113434 5.143305 3.092995 2.520840 3.168241 2.610937 1.803357 0.000000 2.060953 6.880455 4.474949 3.350361 5.829160 1.101694 4.590007 4.591481 3.679963 3.676007 6.065335 6.067946 0.000000 2.136186 6.428342 4.120463 2.725637 5.177890 1.112457 4.276859 4.635129 2.511940 3.085313 5.110650 5.419500 1.805912 0.000000 2.135954 6.424821 4.116013 2.725115 5.176084 1.112446 4.631588 4.267826 3.093920 2.505035 5.419596 5.110129 1.806014 1.805246 0.000000 5.690277 0.990502 3.284121 4.547654 2.028792 6.950067 3.544529 3.545383 4.775994 4.780442 2.410353 2.409477 7.749263 7.173190 7.170543 0.000000 C4H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:6,3,5,4,2,1/rA:16OOCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s3;s3;s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;;; 17.1498560 1.1731683 1.1300529 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= 1596 NPrTT= 7906 LenC2= 1542 LenP2D= 5739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 6.26D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 79 79 79 79 79 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -308.309794612273 -308.335588879230 -0.025794266957 -308.437280931984 -0.101692052754 -308.443361678362 -0.006080746378 -308.445394067851 -0.002032389490 -308.445438799038 -0.000044731187 -308.445441820831 -0.000003021793 -308.445512955297 -0.000071134466 -308.445512987692 -0.000000032394 -308.445512989999 -0.000000002307 -308.445512994067 -0.000000004069 -308.445512994097 -0.000000000029 -308.445512994104 -0.000000000008 -308.445512994 13 3.069587596016e+02 -1.209665105972e+03 3.504441816642e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6192484. IVT= 39038 IEndB= 39038 NGot= 4160749568 MDV= 4155460111 LenX= 4155460111 LenY= 4155453270 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= 3240 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= 4160749324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6177836. 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= 3240 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= 2.70D-15 1.96D-09 XBig12= 4.64D+01 2.25D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.70D-15 1.96D-09 XBig12= 6.33D+00 5.44D-01. 48 vectors produced by pass 2 Test12= 2.70D-15 1.96D-09 XBig12= 2.93D-02 4.22D-02. 47 vectors produced by pass 3 Test12= 2.70D-15 1.96D-09 XBig12= 6.24D-06 4.14D-04. 18 vectors produced by pass 4 Test12= 2.70D-15 1.96D-09 XBig12= 1.91D-10 2.01D-06. 2 vectors produced by pass 5 Test12= 2.70D-15 1.96D-09 XBig12= 2.77D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 211 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 51.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.245 0.948 46.005 -0.011 -0.008 41.979 84.286 0.414 74.652 -0.015 0.009 65.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT148.500S Tue Jun 6 20:23:30 2017 -18.75682 -18.75611 -9.94482 -9.94089 -9.93256 -9.88769 -0.92693 -0.92127 -0.70688 -0.63109 -0.57391 -0.52628 -0.45419 -0.43336 -0.42538 -0.39547 -0.38794 -0.35608 -0.33780 -0.31561 -0.29408 -0.27420 -0.25961 -0.21573 -0.19887 0.03709 0.05221 0.08560 0.10152 0.11619 0.14035 0.15566 0.15741 0.16849 0.17593 0.17824 0.20001 0.20353 0.23785 0.24047 0.24568 0.24815 0.29605 0.29877 0.32160 0.32666 0.34560 0.37458 0.37964 0.42437 0.46568 0.47460 0.63620 0.68314 0.76742 0.78756 0.84124 0.84817 0.87345 0.90538 0.91627 0.96142 0.99371 0.99706 1.02602 1.05576 1.06371 1.12636 1.13657 1.19674 1.21731 1.29189 1.64802 1.71726 22.46066 22.52459 22.57388 22.64666 41.48178 41.52854 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C H H H H H H H H H H -0.268776 -0.449399 -0.383880 -0.250258 -0.311076 -0.498982 0.232865 0.232717 0.179479 0.179337 0.182800 0.182803 0.234700 0.198416 0.198447 0.340806 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O O C C C C -0.268776 -0.108593 0.081701 0.108559 0.054528 0.132582 0.00000 -8.25211907e-02 1.37939202e+00 2.78845452e-03 6.72454315e+01 9.48144770e-01 4.60045989e+01 -1.11192580e-02 -8.01438420e-03 4.19787122e+01 -0.0010 0.0008 0.0009 3.4899 9.2014 37.0153 65.9835 95.5348 131.9740 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 65.8805 95.1229 131.8013 136.0867 233.8809 282.2642 313.2554 363.8794 487.7679 801.0071 882.9619 886.7911 982.3159 1022.0238 1065.4235 1088.3731 1110.1064 1136.0450 1158.6496 1179.1245 1222.0402 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