Gaussian 09 GINC-KIMIK2019 CBGUSER 000022811 EM64L-G09RevD.01 28-Apr-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 92.0523 0 1 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:15OOCCCCCHHHHHHHH/rB:;s1;s2s3;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18770.inp" -scrdir="/scratch/" chk=000022811.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 000022811 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 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 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 (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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 3 5 4 6 4 5 7 6 8 9 10 11 12 13 14 15 1.4241 1.4335 1.438 1.4335 1.4931 1.4898 1.512 1.5072 1.0867 1.083 1.0824 1.0822 1.0821 1.0948 1.0955 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 5 2 2 3 3 6 1 1 3 3 9 2 2 4 4 11 3 3 3 13 13 14 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 4 7 5 7 7 3 8 6 8 8 9 10 9 10 10 11 12 11 12 12 13 14 15 14 15 15 116.1059 111.6258 124.506 115.2014 116.7574 115.2592 116.2982 123.6856 115.3536 115.5234 117.5201 117.2796 119.3218 119.4819 113.9014 117.5475 117.4946 118.615 118.1437 114.9973 110.0792 112.1375 110.3083 107.9706 108.3903 107.8384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 5 5 5 7 7 7 4 4 7 7 1 1 1 4 4 4 5 5 5 3 3 8 8 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 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 2 6 8 2 6 8 2 6 8 9 10 9 10 13 14 15 13 14 15 13 14 15 11 12 11 12 82.699 150.0021 -57.2675 13.8899 81.1929 -126.0766 -144.129 -76.826 75.9044 -151.9418 -3.5808 5.7687 154.1297 -159.0918 -38.8702 81.3409 65.6966 -174.0818 -53.8707 -94.0948 26.1268 146.3379 5.5118 152.4153 -147.1769 -0.2735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1685 LenP2D= 6512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.64D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00608 0.02210 0.02393 0.03150 0.03361 0.04327 0.04653 0.05696 0.05797 0.13243 0.14309 0.15852 0.15996 0.16002 0.16044 0.16094 0.16180 0.16451 0.16715 0.17248 0.20048 0.21132 0.25507 0.29498 0.30589 0.32581 0.33401 0.34196 0.34242 0.34354 0.34584 0.34685 0.35334 0.35670 0.35719 0.35857 0.40275 0.41204 RFO step: Lambda=-8.33922020D-07. 1 2 3 0.00267332 0.00000433 0.00000000 0.00000445 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 2.87255 2.86081 2.84504 2.85229 2.84820 2.83038 2.87196 2.83632 2.07581 2.07427 2.07030 2.07404 2.07169 2.08977 2.08402 2.08863 1.98401 2.00189 2.07987 2.00995 2.11722 2.05025 1.97551 2.10660 2.00625 2.07034 1.99927 1.99321 2.07479 2.07012 2.04333 1.99673 2.00556 2.07697 2.08987 2.02634 1.93757 1.92359 1.93574 1.89529 1.88734 1.88276 1.21856 2.44102 -1.17255 0.03378 1.25625 -2.35732 -2.70425 -1.48178 1.18783 -2.69339 -0.01893 0.01915 2.69360 -2.76629 -0.66564 1.41817 1.16454 -3.01800 -0.93419 -1.56407 0.53658 2.62039 -0.05495 2.62664 -2.70769 -0.02610 -0.00002 -0.00011 0.00008 0.00005 0.00003 0.00003 0.00020 -0.00016 0.00011 0.00014 0.00013 0.00012 0.00014 0.00002 0.00005 0.00006 0.00014 0.00000 0.00010 -0.00014 0.00002 0.00007 -0.00003 -0.00007 -0.00005 0.00009 0.00001 0.00007 0.00009 0.00005 -0.00014 0.00010 -0.00003 0.00006 0.00001 -0.00010 0.00000 -0.00009 0.00000 0.00006 0.00000 0.00003 -0.00002 0.00003 0.00000 -0.00006 0.00000 -0.00004 -0.00003 0.00003 -0.00001 0.00008 0.00004 0.00001 -0.00003 0.00002 0.00004 0.00002 -0.00004 -0.00002 -0.00004 -0.00003 -0.00001 -0.00003 -0.00002 -0.00012 0.00006 -0.00004 -0.00089 -0.00096 -0.00087 -0.00093 -0.00004 0.00014 0.00041 -0.00033 0.00023 0.00032 0.00029 0.00017 0.00040 0.00009 0.00012 0.00020 0.00148 -0.00015 0.00015 -0.00020 -0.00053 0.00079 0.00046 -0.00017 -0.00046 0.00005 0.00048 0.00041 0.00003 0.00037 -0.00065 0.00107 0.00001 -0.00003 -0.00028 -0.00024 0.00013 -0.00053 0.00018 0.00022 -0.00003 0.00005 -0.00177 -0.00164 -0.00293 -0.00216 -0.00204 -0.00332 -0.00058 -0.00045 -0.00174 0.00215 0.00139 0.00055 -0.00020 0.00030 0.00030 0.00014 -0.00163 -0.00163 -0.00180 -0.00018 -0.00018 -0.00035 0.00030 -0.00108 0.00177 0.00039 0.00024 0.00028 0.00040 0.00062 0.00005 -0.00006 0.00025 -0.00018 0.00011 0.00006 0.00005 0.00013 -0.00005 -0.00008 0.00000 -0.00004 0.00038 0.00010 0.00031 -0.00055 0.00011 0.00008 -0.00010 -0.00029 -0.00002 0.00023 0.00020 -0.00007 0.00038 0.00008 -0.00041 -0.00005 0.00073 0.00043 -0.00018 -0.00053 -0.00003 -0.00007 -0.00024 0.00034 0.00009 -0.00008 -0.00235 -0.00217 -0.00227 -0.00268 -0.00249 -0.00259 -0.00239 -0.00220 -0.00230 0.00046 0.00046 -0.00001 0.00000 -0.00125 -0.00088 -0.00118 -0.00134 -0.00097 -0.00127 -0.00108 -0.00072 -0.00102 -0.00055 -0.00133 -0.00037 -0.00115 -0.00065 -0.00068 -0.00047 -0.00031 0.00002 0.00008 0.00066 -0.00051 0.00034 0.00038 0.00034 0.00030 0.00034 0.00001 0.00012 0.00015 0.00186 -0.00005 0.00046 -0.00075 -0.00041 0.00087 0.00037 -0.00046 -0.00049 0.00028 0.00068 0.00034 0.00041 0.00044 -0.00105 0.00101 0.00074 0.00040 -0.00045 -0.00077 0.00010 -0.00061 -0.00006 0.00056 0.00006 -0.00003 -0.00412 -0.00381 -0.00520 -0.00484 -0.00453 -0.00592 -0.00297 -0.00265 -0.00404 0.00260 0.00185 0.00055 -0.00020 -0.00094 -0.00058 -0.00105 -0.00297 -0.00260 -0.00307 -0.00127 -0.00090 -0.00137 -0.00025 -0.00241 0.00140 -0.00076 2.87190 2.86012 2.84457 2.85198 2.84822 2.83046 2.87262 2.83581 2.07615 2.07464 2.07064 2.07434 2.07203 2.08978 2.08414 2.08879 1.98587 2.00184 2.08033 2.00920 2.11681 2.05111 1.97588 2.10613 2.00577 2.07062 1.99995 1.99355 2.07520 2.07057 2.04227 1.99774 2.00630 2.07737 2.08941 2.02558 1.93767 1.92298 1.93568 1.89585 1.88740 1.88274 1.21443 2.43721 -1.17775 0.02894 1.25172 -2.36324 -2.70721 -1.48443 1.18379 -2.69079 -0.01708 0.01970 2.69340 -2.76723 -0.66622 1.41712 1.16158 -3.02060 -0.93725 -1.56534 0.53568 2.61902 -0.05520 2.62423 -2.70629 -0.02687 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000074 0.009546 0.002674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.373651e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 3 5 4 6 4 5 7 6 8 9 10 11 12 13 14 15 1.5201 1.5139 1.5055 1.5094 1.5072 1.4978 1.5198 1.5009 1.0985 1.0977 1.0956 1.0975 1.0963 1.1059 1.1028 1.1053 -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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 1 1 4 4 5 2 2 3 3 6 1 1 3 3 9 2 2 4 4 11 3 3 3 13 13 14 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 4 7 5 7 7 3 8 6 8 8 9 10 9 10 10 11 12 11 12 12 13 14 15 14 15 15 113.6755 114.6999 119.1678 115.1614 121.3079 117.4705 113.1884 120.699 114.9499 118.6218 114.5497 114.2023 118.8766 118.6093 117.0741 114.4041 114.9099 119.0014 119.7406 116.1009 111.0147 110.2133 110.9099 108.5921 108.1367 107.8744 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 1 1 1 5 5 5 7 7 7 4 4 7 7 1 1 1 4 4 4 5 5 5 3 3 8 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 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 2 6 8 2 6 8 2 6 8 9 10 9 10 13 14 15 13 14 15 13 14 15 11 12 11 69.8181 139.8603 -67.1823 1.9357 71.9778 -135.0647 -154.9418 -84.8997 68.0577 -154.3198 -1.0849 1.0971 154.3321 -158.4967 -38.1384 81.2552 66.7233 -172.9184 -53.5249 -89.6146 30.7437 150.1373 -3.1483 150.4955 -155.1394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:15OOCCCCCHHHHHHHH/rB:;s1;s2s3;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 3.221048 0.000000 1.424081 2.475791 0.000000 2.475597 1.438005 1.493089 0.000000 1.433467 2.967359 1.489835 2.639924 0.000000 3.836903 1.433484 2.645200 1.507163 3.560407 0.000000 2.429257 3.743249 1.512009 2.537328 2.556194 3.391182 0.000000 2.814987 2.152544 2.190841 1.086700 3.427109 2.205421 2.992204 0.000000 2.159217 3.940593 2.229944 3.559471 1.082959 4.352011 2.733595 4.362213 0.000000 2.156091 2.660842 2.231255 2.883586 1.082408 3.565422 3.508213 3.723957 1.815014 0.000000 4.191861 2.158904 2.870404 2.237165 3.596918 1.082177 3.355615 3.106181 4.167503 3.636512 0.000000 4.699104 2.158260 3.557153 2.231827 4.592082 1.082107 4.156625 2.485960 5.408015 4.587812 1.825310 0.000000 3.342789 3.882833 2.149736 2.847402 3.093363 3.195482 1.094796 3.457141 3.161202 3.906680 2.858230 3.921886 0.000000 2.586752 4.592362 2.175918 3.484037 2.666912 4.394197 1.095488 3.936353 2.450860 3.728956 4.266873 5.220425 1.771646 0.000000 2.870374 4.155226 2.152757 2.762877 3.415581 3.705652 1.094972 2.814552 3.713363 4.338892 3.875252 4.243021 1.775933 1.770301 0.000000 4.7114016 2.2256017 1.8075656 -9.94334 -9.89343 -1.02233 -1.00851 -0.69805 -0.62100 -0.60378 -0.59946 -0.51693 -0.47026 -0.45126 -0.43248 -0.39655 -0.38766 -0.37090 -0.35747 -0.33777 -0.33538 -0.27511 -0.26031 -0.23364 -0.21059 0.03390 0.04010 0.06013 0.07424 0.10554 0.11725 0.11959 0.12536 0.14264 0.16092 0.17834 0.18767 0.19277 0.21728 0.22304 0.24945 0.25736 0.27316 0.29677 0.31527 0.33545 0.34230 0.35725 0.38074 0.40111 0.40543 0.43134 0.43258 0.46049 0.50117 0.52096 0.56974 0.65760 0.73689 0.76039 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2.779682 1.095556 3.268593 3.573545 3.693490 1.870760 0.000000 4.129189 2.202652 2.823247 2.248256 3.284018 1.097534 3.478757 3.174974 3.905244 3.177019 0.000000 4.757218 2.207703 3.557083 2.255465 4.443659 1.096291 4.191517 2.571104 5.290183 4.326087 1.861492 0.000000 3.483677 4.108056 2.176703 2.890111 3.153818 3.274496 1.105860 3.420669 3.255291 3.967574 3.073775 3.952312 0.000000 2.676069 4.713704 2.164280 3.491987 2.758588 4.410562 1.102814 3.900829 2.579497 3.831229 4.339352 5.244419 1.793541 0.000000 3.006534 4.273602 2.174928 2.789394 3.499276 3.796867 1.105257 2.757850 3.830535 4.395465 4.088369 4.344357 1.790381 1.784944 0.000000 4.3530449 2.2298806 1.7876065 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1685 LenP2D= 6506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.60D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -345.120690993141 -345.150931110016 -0.030240116875 -345.213282349804 -0.062351239788 -345.221543699323 -0.008261349519 -345.225050928073 -0.003507228751 -345.225077903913 -0.000026975839 -345.225079853041 -0.000001949128 -345.225083023030 -0.000003169989 -345.225083050428 -0.000000027398 -345.225083080904 -0.000000030476 -345.225083092755 -0.000000011852 -345.225083093313 -0.000000000558 -345.225083093322 -0.000000000009 -345.225083093323 -0.000000000001 -345.225083093 14 3.443094166416e+02 -1.431192959266e+03 4.298250522517e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7949006. IVT= 41800 IEndB= 41800 NGot= 939524096 MDV= 932482886 LenX= 932482886 LenY= 932475049 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.27742939e-01 -1.13906928e+00 5.83673173e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.034802449 0.033424684 -0.054910437 0.020499582 0.056768185 0.000841941 0.007854285 -0.042564124 0.016111988 -0.010155300 -0.015411714 -0.000056151 0.016922055 0.007892600 0.032578642 -0.008373248 -0.029873398 0.004059046 0.005503431 -0.007558714 0.002159133 -0.001929761 0.002895808 -0.009921987 -0.009344930 -0.004414247 0.004831791 0.006024842 0.008747083 -0.001208564 -0.000635704 -0.000202871 0.011688236 0.009781919 -0.001836578 -0.005138621 0.002954768 -0.005894963 0.004252467 -0.004420522 0.002753050 0.000380726 0.000121032 -0.004724802 -0.005668208 0.056768185 0.018075585 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -345.241063611654 -345.241268436871 -0.000204825217 -345.241267494194 0.000000942677 -345.241270006556 -0.000002512363 -345.241270442005 -0.000000435448 -345.241251330819 0.000019111185 -345.241251416439 -0.000000085619 -345.241251405468 0.000000010971 -345.241251420716 -0.000000015247 -345.241251421246 -0.000000000530 -345.241251421287 -0.000000000042 -345.241251421292 -0.000000000004 -345.241251421 12 3.436867629863e+02 -1.419281059124e+03 4.243747732147e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948520. IVT= 41800 IEndB= 41800 NGot= 939524096 MDV= 932482886 LenX= 932482886 LenY= 932475049 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= 3741 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 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 -18.782344 -18.768900 -9.970901 -9.967361 -9.960466 -9.946152 -9.905151 -0.976128 -0.954479 -0.702163 -0.627109 -0.603925 -0.593024 -0.508769 -0.461869 -0.444572 -0.422471 -0.388810 -0.383881 -0.361701 -0.345560 -0.333179 -0.325047 -0.285634 -0.266434 -0.229438 -0.207696 0.014931 0.017878 0.036206 0.053923 0.096378 0.105725 0.110349 0.118853 0.123015 0.156811 0.169032 0.172373 0.186528 0.200515 0.218057 0.241491 0.250739 0.266171 0.283025 0.315117 0.335949 0.340425 0.362720 0.371768 0.389570 0.405644 0.413114 0.431155 0.450504 0.498178 0.535161 0.563352 0.666120 0.739687 0.779384 0.829451 0.852180 0.857720 0.883458 0.911320 0.941854 0.999504 1.074169 1.078276 1.115570 1.132557 1.156512 1.190326 1.210904 1.301897 1.554793 1.665454 22.346859 22.499488 22.566272 22.614979 22.630417 41.466295 41.511812 29.118310 29.118154 15.957783 15.956641 15.957639 15.957038 15.955932 2.260393 2.350599 1.678742 1.863509 1.821316 1.494963 1.474363 1.249200 1.430815 1.358962 1.218072 1.189392 1.344533 1.474694 1.669735 1.690382 1.852364 1.794151 2.257635 2.348066 2.082445 2.047412 2.061505 2.060933 1.187926 1.338903 1.193050 1.040951 1.384134 1.284433 1.116113 1.451856 1.221538 1.262429 1.289636 1.289698 1.312367 1.275133 1.706515 1.684677 1.699042 1.744584 1.699127 2.356122 2.290373 2.111575 2.486311 2.330999 1.841317 1.554731 1.699210 2.113479 2.484818 2.445879 2.691534 2.678293 2.727195 2.831108 2.775305 2.992231 2.970081 3.021656 2.566501 2.608548 2.641127 2.608687 2.691169 2.698157 2.613827 2.851663 5.098397 5.315380 57.418864 57.402821 57.392455 57.392048 57.376879 105.851216 105.844641 3.436867629863D+02 PT290.600S 2017-04-28T09:18:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.261221 -0.249974 0.372212 -0.125935 -0.448335 -0.359300 -0.754021 0.253653 0.210580 0.245082 0.216240 0.220552 0.217496 0.236450 0.226523 0.00000 -9.94615 -9.90515 -0.97613 -0.95448 -0.70216 -0.62711 -0.60393 -0.59302 -0.50877 -0.46187 -0.44457 -0.42247 -0.38881 -0.38388 -0.36170 -0.34556 -0.33318 -0.32505 -0.28563 -0.26643 -0.22944 -0.20770 0.01493 0.01788 0.03621 0.05392 0.09638 0.10572 0.11035 0.11885 0.12302 0.15681 0.16903 0.17237 0.18653 0.20052 0.21806 0.24149 0.25074 0.26617 0.28303 0.31512 0.33595 0.34043 0.36272 0.37177 0.38957 0.40564 0.41311 0.43115 0.45050 0.49818 0.53516 0.56335 0.66612 0.73969 0.77938 0.82945 0.85218 0.85772 0.88346 0.91132 0.94185 0.99950 1.07417 1.07828 1.11557 1.13256 1.15651 1.19033 1.21090 1.30190 1.55479 1.66545 22.34686 22.49949 22.56627 22.61498 22.63042 41.46630 41.51181 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 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 -18.78234 -18.76890 -9.97090 -9.96736 -9.96047 -9.94615 -9.90515 -0.97613 -0.95448 -0.70216 -0.62711 -0.60393 -0.59302 -0.50877 -0.46187 -0.44457 -0.42247 -0.38881 -0.38388 -0.36170 -0.34556 -0.33318 -0.32505 -0.28563 -0.26643 -0.22944 -0.20770 0.01493 0.01788 0.03621 0.05392 0.09638 0.10572 0.11035 0.11885 0.12302 0.15681 0.16903 0.17237 0.18653 0.20052 0.21806 0.24149 0.25074 0.26617 0.28303 0.31512 0.33595 0.34043 0.36272 0.37177 0.38957 0.40564 0.41311 0.43115 0.45050 0.49818 0.53516 0.56335 0.66612 0.73969 0.77938 0.82945 0.85218 0.85772 0.88346 0.91132 0.94185 0.99950 1.07417 1.07828 1.11557 1.13256 1.15651 1.19033 1.21090 1.30190 1.55479 1.66545 22.34686 22.49949 22.56627 22.61498 22.63042 41.46630 41.51181 0.00007 0.58055 0.00000 0.00001 0.00000 0.00000 0.00001 -0.04320 -0.10111 0.04519 -0.00352 0.06257 0.01737 0.01981 -0.02757 -0.00155 0.02829 0.01280 -0.00942 0.02197 0.00476 -0.00234 0.00354 -0.01207 -0.02399 -0.00042 -0.00076 -0.03465 -0.01616 -0.01514 0.02837 -0.00560 -0.01195 -0.01428 -0.00643 0.00359 -0.00720 0.00658 0.00139 -0.00399 0.00296 -0.00518 0.00888 0.00799 -0.00529 0.00319 0.00402 0.00679 -0.00624 -0.00051 -0.00927 -0.00096 -0.00381 -0.00999 0.00567 -0.02145 -0.00211 0.01800 -0.01995 0.01696 -0.00912 -0.00272 0.00841 0.00262 -0.00385 0.00147 -0.00169 -0.01705 0.00114 -0.00938 -0.00251 -0.01065 -0.00475 -0.00441 -0.00185 -0.00597 -0.00892 -0.09446 0.11832 -0.00166 -0.00077 0.00323 0.00053 0.00136 0.79140 -1.53903 0.00004 0.45934 0.00001 0.00003 0.00000 -0.00002 0.00004 -0.05724 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-0.24552 0.32918 0.56609 0.52268 -1.14128 0.49216 0.31728 2.04573 -0.76339 -0.46808 -0.98287 -0.11070 0.29983 0.64069 -0.00270 -0.20090 -0.06719 -0.05837 0.02192 0.02681 0.08616 0.10488 -0.00674 -0.01507 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 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 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 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 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 1.13276 0.85892 0.97805 0.97371 1.21768 1.10576 0.97653 0.42039 0.33803 0.29665 1.13276 0.85892 0.98050 0.96149 1.12198 0.94148 1.23893 0.35895 0.28638 0.40500 1.17444 0.81397 0.76640 0.43230 0.84332 0.84624 0.84678 -0.03861 -0.06789 0.01513 1.17441 0.81402 0.76457 0.53569 0.86197 0.76052 0.94758 -0.00874 0.08619 0.16035 1.17440 0.81420 0.76142 0.64994 0.91970 0.91881 0.75790 0.19502 0.15625 0.08518 1.17440 0.81426 0.76460 0.60789 0.92576 0.72555 0.94279 0.14646 0.09393 0.16551 1.17421 0.81432 0.72626 0.70829 0.92181 0.87477 0.92953 0.21499 0.14008 0.23890 0.51405 0.23291 0.51392 0.27509 0.50881 0.24180 0.51285 0.26749 0.51321 0.25916 0.50718 0.27188 0.50712 0.25244 0.50835 0.26309 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.298474 -0.286395 0.367914 -0.096563 -0.432832 -0.361144 -0.743158 0.253047 0.210996 0.249392 0.219657 0.227626 0.220942 0.240440 0.228551 0.00000 2.56236538e-01 -1.36628066e+00 7.62290601e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6513 -3.4727 1.9375 4.0297 -43.4835 -43.3349 -39.8581 -1.9906 -2.6865 2.9777 -1.2580 -1.1094 2.3674 -1.9906 -2.6865 2.9777 9.7586 7.0142 -2.6884 -1.7249 -10.7503 7.2143 2.7682 0.5816 2.0144 -2.2562 -521.8384 -278.2646 -119.3849 -24.8349 -3.6766 -13.3239 0.6148 5.6477 -0.0278 -142.3074 -107.7320 -64.8908 5.0614 2.5681 -5.3517 0 -345.2412514 8.01E-9 1.453E-4 -0.9353032,-0.8248045,1.7601077,-1.4799829,-1.9973516,2.2138587 C01 [X(C5H8O2)] 0.2562365 -1.3662807 0.7622906 @ -0.000012503 -0.000045502 0.000162209 0.000060331 0.000112825 -0.000079609 0.000016080 0.000324039 -0.000236152 0.000240804 -0.000096434 0.000315667 -0.000055657 -0.000172735 -0.000355262 -0.000334953 0.000238715 -0.000110509 0.000006598 -0.000259531 0.000088054 -0.000040932 -0.000040322 -0.000106559 -0.000054358 0.000047953 0.000173214 0.000022562 0.000108922 0.000121571 0.000057598 -0.000115876 0.000124856 0.000099862 -0.000140648 0.000022919 0.000045062 -0.000014207 -0.000025671 -0.000045193 0.000068204 -0.000023284 -0.000005301 -0.000015402 -0.000071444 92.0523 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:15OOCCCCCHHHHHHHH/rB:;s1;s2s3;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000022811 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 92.0523 0 1 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:15OOCCCCCHHHHHHHH/rB:;s1;s2s3;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19198.inp" -scrdir="/scratch/" chk=000022811-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 000022811 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 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 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 (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| 0.000485 0.000166 0.025233 0.008498 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.384738e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 305.9783011018 86 200 86 27 27 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:15OOCCCCCHHHHHHHH/rB:;s1;s2s3;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 3.216692 0.000000 1.520088 2.575217 0.000000 2.534231 1.505528 1.507203 0.000000 1.513873 2.932132 1.497773 2.591410 0.000000 3.829799 1.509368 2.614235 1.500914 3.369310 0.000000 2.559510 3.887903 1.519776 2.555225 2.630346 3.430212 0.000000 2.918220 2.185320 2.207954 1.098470 3.440853 2.244757 2.950851 0.000000 2.208502 3.963860 2.244117 3.544994 1.097654 4.207621 2.837788 4.390309 0.000000 2.202706 2.514236 2.239419 2.779681 1.095555 3.268593 3.573545 3.693489 1.870759 0.000000 4.129190 2.202652 2.823247 2.248256 3.284017 1.097534 3.478756 3.174975 3.905243 3.177019 0.000000 4.757218 2.207703 3.557083 2.255464 4.443659 1.096291 4.191517 2.571104 5.290183 4.326087 1.861492 0.000000 3.483677 4.108056 2.176703 2.890111 3.153817 3.274495 1.105860 3.420668 3.255291 3.967573 3.073774 3.952311 0.000000 2.676069 4.713704 2.164280 3.491987 2.758588 4.410561 1.102815 3.900828 2.579497 3.831228 4.339351 5.244419 1.793541 0.000000 3.006534 4.273602 2.174928 2.789394 3.499275 3.796867 1.105257 2.757849 3.830535 4.395465 4.088369 4.344356 1.790381 1.784944 0.000000 C5H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:15OOCCCCCHHHHHHHH/rB:;s1;s2s3;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 4.3530458 2.2298808 1.7876065 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= 1711 NPrTT= 8686 LenC2= 1685 LenP2D= 6506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.60D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -345.142871866421 -345.161260440626 -0.018388574205 -345.218394519843 -0.057134079217 -345.234161948714 -0.015767428871 -345.241227874570 -0.007065925857 -345.241277609747 -0.000049735177 -345.241283022527 -0.000005412780 -345.241285242494 -0.000002219967 -345.241227667804 0.000057574690 -345.241227688570 -0.000000020766 -345.241227704611 -0.000000016040 -345.241227718537 -0.000000013926 -345.241227720654 -0.000000002117 -345.241227720679 -0.000000000025 -345.241227720686 -0.000000000007 -345.241227720683 0.000000000003 -345.241227721 16 3.436868685301e+02 -1.419281341574e+03 4.243749442215e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948664. IVT= 41944 IEndB= 41944 NGot= 939524096 MDV= 932482742 LenX= 932482742 LenY= 932474905 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= 3741 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7943158. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.32D-15 2.08D-09 XBig12= 5.96D+01 2.51D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.32D-15 2.08D-09 XBig12= 2.67D+01 1.05D+00. 45 vectors produced by pass 2 Test12= 3.32D-15 2.08D-09 XBig12= 8.81D-02 6.38D-02. 45 vectors produced by pass 3 Test12= 3.32D-15 2.08D-09 XBig12= 3.33D-05 7.65D-04. 24 vectors produced by pass 4 Test12= 3.32D-15 2.08D-09 XBig12= 1.85D-09 6.18D-06. 3 vectors produced by pass 5 Test12= 3.32D-15 2.08D-09 XBig12= 1.03D-13 3.41D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 207 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 60.791 -3.349 56.922 -1.378 -2.191 51.024 91.519 -6.809 99.138 -9.097 0.482 90.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT229.700S 2017-04-28T09:20:01.000+02:00 -18.78234 -18.76889 -9.97089 -9.96736 -9.96047 -9.94615 -9.90515 -0.97612 -0.95447 -0.70216 -0.62711 -0.60392 -0.59302 -0.50877 -0.46187 -0.44457 -0.42247 -0.38881 -0.38388 -0.36170 -0.34556 -0.33318 -0.32504 -0.28563 -0.26643 -0.22943 -0.20769 0.01494 0.01789 0.03621 0.05393 0.09638 0.10572 0.11035 0.11885 0.12301 0.15681 0.16903 0.17237 0.18652 0.20051 0.21806 0.24150 0.25074 0.26617 0.28303 0.31512 0.33595 0.34043 0.36273 0.37177 0.38959 0.40564 0.41312 0.43116 0.45052 0.49820 0.53517 0.56336 0.66613 0.73968 0.77938 0.82946 0.85219 0.85772 0.88346 0.91132 0.94185 0.99951 1.07417 1.07828 1.11556 1.13256 1.15652 1.19033 1.21091 1.30190 1.55480 1.66546 22.34686 22.49949 22.56628 22.61498 22.63042 41.46630 41.51182 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.298505 -0.286394 0.368123 -0.096553 -0.432881 -0.361186 -0.743302 0.253001 0.211000 0.249393 0.219671 0.227633 0.220962 0.240467 0.228571 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O C C C C C -0.298505 -0.286394 0.368123 0.156449 0.027513 0.086118 -0.053302 0.00000 -1.14637728e-01 1.35632398e+00 8.12921572e-01 6.07911998e+01 -3.34890591e+00 5.69217720e+01 -1.37820342e+00 -2.19104107e+00 5.10240491e+01 -19.2340 -0.0008 0.0003 0.0003 5.6901 15.2592 77.6237 174.2480 200.3481 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 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 77.5678 174.2346 200.3429 238.6075 319.0924 344.2776 461.4410 497.0378 647.8039 730.3515 779.9819 816.5835 858.6048 898.7417 969.5233 1005.8452 1019.3104 1056.5486 1075.8125 1108.7033 1115.8549 1142.9823 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