Gaussian 09 GINC-KIMIK2063 CBGUSER 000218472 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:12,13,3,10,4,5,11,14,6,8,7,9,2,1/CRV:1.3,2.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26O1OCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s1s7s8;s6;s7;s10;s11s12;s2s8;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29128.inp" -scrdir="/scratch/" chk=000218472.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000218472 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 14 9 14 26 4 5 15 16 6 17 18 8 19 20 7 10 9 11 9 14 12 21 13 22 13 23 24 25 1.2191 1.3578 1.0018 1.5366 1.5377 1.1073 1.108 1.5039 1.1122 1.1087 1.4984 1.1127 1.1118 1.4079 1.4031 1.4962 1.4023 1.4827 1.3525 1.3971 1.0881 1.3963 1.0926 1.3987 1.0897 1.088 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 14 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 8 8 19 4 4 7 6 6 9 5 5 9 1 1 7 6 6 12 7 7 13 10 10 13 11 11 12 2 2 8 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 5 15 16 15 16 16 6 17 18 17 18 18 8 19 20 19 20 20 7 10 10 9 11 11 9 14 14 7 8 8 12 21 21 13 22 22 13 23 23 12 24 24 8 25 25 112.3343 113.3863 108.6321 109.5277 109.9036 108.9076 106.2366 112.4508 109.5354 109.3106 109.254 110.9792 105.0407 112.9137 109.5308 109.3315 109.1541 110.3805 105.2435 120.5487 120.2045 119.2376 121.9275 120.0767 117.9849 118.8089 122.7444 118.4433 120.873 121.0364 118.0804 120.3511 119.9425 119.7063 120.285 119.353 120.3607 120.3239 119.7917 119.8839 119.7097 120.073 120.2162 124.774 108.9038 126.3221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 26 26 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 17 17 18 18 3 3 19 19 20 20 4 4 10 10 4 4 7 7 6 6 11 11 6 6 9 9 5 5 14 14 5 5 9 9 6 6 21 21 7 7 22 22 10 10 23 23 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 8 25 6 17 18 6 17 18 6 17 18 8 19 20 8 19 20 8 19 20 7 10 7 10 7 10 9 14 9 14 9 14 9 11 9 11 12 21 12 21 1 8 1 8 13 22 13 22 1 7 1 7 2 25 2 25 13 23 13 23 12 24 12 24 11 24 11 24 0.8179 -179.0345 44.0448 -77.6371 167.7743 166.5402 44.8582 -69.7304 -77.8235 160.4945 45.906 42.9748 -78.8893 166.2709 -78.8132 159.3228 44.4829 165.1885 43.3244 -71.5154 -72.7095 108.403 49.1325 -129.755 164.4942 -14.3932 -76.2515 104.4385 45.8244 -133.4856 161.0356 -18.2743 1.1811 -177.5954 -179.9208 1.3027 178.5608 -1.3838 -0.3412 179.7142 -136.2449 44.9025 42.5561 -136.2964 -1.4801 178.1086 179.6958 -0.7155 -171.1151 7.7355 8.2249 -172.9246 -0.5587 179.268 -179.8711 -0.0444 -0.4554 179.8228 179.4893 -0.2324 0.6785 -179.7065 -178.906 0.709 0.2892 -179.3252 -179.9893 0.3963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5573 LenP2D= 19451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.29D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00382 0.00482 0.01173 0.01286 0.01548 0.01707 0.01777 0.02078 0.02092 0.02099 0.02115 0.02117 0.02128 0.02217 0.02634 0.02748 0.03134 0.03974 0.04185 0.04740 0.05288 0.05676 0.06217 0.07924 0.08157 0.09555 0.09669 0.11447 0.12578 0.15243 0.15818 0.15998 0.16000 0.16008 0.16283 0.17805 0.19352 0.21867 0.21990 0.22513 0.22839 0.24173 0.24635 0.24799 0.25144 0.27108 0.28057 0.30724 0.31264 0.32260 0.32334 0.32420 0.32528 0.32769 0.32867 0.32902 0.33674 0.34368 0.34520 0.34853 0.35036 0.35055 0.40165 0.41546 0.44060 0.45347 0.45709 0.46666 0.47434 0.53548 0.56852 0.77721 RFO step: Lambda=-1.89780608D-07. 1 2 3 0.00156821 0.00000158 0.00000000 0.00000254 0.00000237 0.00000237 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.41246 2.61919 1.87665 2.93764 2.93862 2.09263 2.09203 2.87784 2.09186 2.08872 2.87541 2.08972 2.10047 2.70334 2.67747 2.85329 2.68204 2.82052 2.59394 2.67045 2.07288 2.66236 2.06931 2.67316 2.07089 2.06974 2.06521 1.94634 1.95438 1.89081 1.92194 1.92600 1.89725 1.87176 1.98861 1.88679 1.90236 1.90441 1.91559 1.86167 1.98623 1.89677 1.90506 1.88832 1.94709 1.83339 2.11669 2.09907 2.06607 2.14514 2.09252 2.04470 2.08621 2.15625 2.04010 2.08838 2.13073 2.06351 2.11923 2.07594 2.08788 2.11063 2.05978 2.11277 2.09246 2.09285 2.09776 2.08483 2.09832 2.10003 2.20948 1.94749 2.12621 0.04362 -3.09490 0.78956 -1.33055 2.93550 2.91759 0.79749 -1.21966 -1.32356 2.83952 0.82238 0.70935 -1.39583 2.89688 -1.39840 2.77960 0.78913 2.83668 0.73150 -1.25898 -1.26374 1.93457 0.84657 -2.23831 2.88074 -0.20413 -1.38500 1.79584 0.72492 -2.37743 2.73319 -0.36915 0.03873 -3.05809 3.12465 0.02782 3.08742 -0.03718 0.00092 -3.12368 -2.51172 0.66545 0.58626 -2.51976 -0.03721 3.09866 -3.13657 -0.00070 -2.84561 0.25950 0.25931 -2.91877 -0.01421 3.12403 -3.11751 0.02072 -0.02099 3.13701 3.10349 -0.02169 0.01701 -3.12910 -3.11868 0.01839 0.01198 -3.12509 3.13711 0.00005 -0.00007 0.00012 -0.00005 0.00002 0.00002 0.00001 0.00001 0.00004 0.00000 0.00000 0.00010 -0.00002 0.00000 0.00001 0.00006 0.00010 0.00008 0.00010 0.00000 0.00002 0.00001 0.00001 0.00001 0.00006 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00004 0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00003 -0.00014 -0.00006 -0.00010 0.00005 0.00009 0.00018 0.00008 0.00001 0.00028 -0.00005 0.00006 0.00005 0.00023 -0.00002 0.00027 0.00017 -0.00006 0.00013 0.00002 0.00001 0.00004 0.00021 0.00007 0.00005 -0.00003 0.00029 -0.00024 0.00017 0.00003 0.00014 0.00018 -0.00028 0.00011 0.00011 0.00006 0.00001 0.00003 -0.00035 -0.00021 0.00001 0.00023 -0.00001 0.00021 -0.00026 0.00013 -0.00017 0.00003 0.00022 -0.00009 -0.00016 -0.00023 -0.00016 0.00041 0.00024 0.00000 -0.00024 0.00000 -0.00001 0.00000 0.00010 -0.00019 0.00008 -0.00001 0.00005 -0.00004 -0.00004 0.00003 0.00000 0.00006 -0.00034 0.00028 0.00090 0.00075 0.00000 -0.00016 0.00016 0.00014 -0.00002 0.00031 -0.00008 -0.00024 0.00009 0.00011 0.00025 0.00043 -0.00004 0.00009 0.00027 0.00011 0.00024 0.00042 0.00019 0.00050 0.00041 0.00072 0.00001 0.00032 -0.00146 -0.00230 -0.00158 -0.00242 -0.00178 -0.00262 -0.00010 0.00039 -0.00041 0.00009 -0.00037 -0.00044 -0.00008 -0.00014 -0.00099 -0.00122 -0.00147 -0.00170 -0.00005 0.00005 0.00041 0.00051 0.00164 0.00188 0.00242 0.00266 0.00045 0.00062 -0.00036 -0.00019 0.00002 0.00013 0.00009 0.00020 -0.00001 -0.00019 -0.00010 -0.00028 0.00002 0.00020 -0.00009 0.00009 -0.00005 0.00022 0.00001 0.00009 0.00004 0.00000 -0.00003 0.00006 -0.00005 0.00001 0.00007 -0.00003 -0.00005 0.00000 -0.00005 0.00031 0.00001 0.00009 -0.00004 -0.00011 0.00000 -0.00007 0.00000 -0.00003 -0.00002 -0.00001 0.00003 -0.00020 0.00003 -0.00004 -0.00004 0.00006 0.00000 0.00000 0.00011 -0.00001 0.00011 -0.00014 -0.00018 0.00012 -0.00021 -0.00005 0.00039 -0.00005 -0.00014 0.00007 0.00017 -0.00012 -0.00003 0.00005 -0.00001 -0.00001 -0.00005 0.00005 0.00001 0.00016 0.00001 -0.00017 0.00005 -0.00008 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00005 -0.00005 -0.00007 0.00003 0.00004 0.00011 0.00018 -0.00058 -0.00047 -0.00065 -0.00052 -0.00041 -0.00059 -0.00057 -0.00045 -0.00064 0.00055 0.00078 0.00052 0.00054 0.00078 0.00051 0.00051 0.00074 0.00048 0.00042 -0.00015 0.00038 -0.00019 0.00034 -0.00024 -0.00061 -0.00084 -0.00085 -0.00107 -0.00087 -0.00109 -0.00015 -0.00082 0.00041 -0.00026 0.00053 0.00046 -0.00004 -0.00010 -0.00017 -0.00019 0.00049 0.00047 0.00040 0.00033 -0.00024 -0.00031 0.00044 0.00046 0.00065 0.00068 0.00019 0.00011 -0.00003 -0.00011 0.00020 -0.00006 0.00027 0.00001 -0.00023 0.00002 -0.00016 0.00009 -0.00007 -0.00032 0.00019 -0.00006 -0.00017 0.00025 -0.00013 0.00002 -0.00006 0.00005 0.00005 0.00023 0.00003 0.00003 0.00035 -0.00008 0.00001 0.00005 0.00019 0.00029 0.00028 0.00026 -0.00010 0.00002 0.00002 -0.00005 0.00004 0.00018 0.00004 0.00004 0.00000 0.00009 -0.00021 0.00013 -0.00002 0.00020 0.00017 -0.00028 0.00023 0.00010 0.00017 -0.00013 -0.00015 -0.00023 -0.00042 -0.00004 0.00062 -0.00005 0.00007 -0.00019 0.00030 -0.00029 0.00000 0.00028 -0.00010 -0.00017 -0.00026 -0.00012 0.00042 0.00040 0.00001 -0.00039 0.00005 -0.00009 0.00003 0.00011 -0.00019 0.00007 -0.00002 0.00007 -0.00005 -0.00004 0.00008 -0.00004 -0.00001 -0.00031 0.00032 0.00102 0.00093 -0.00058 -0.00062 -0.00049 -0.00038 -0.00042 -0.00029 -0.00064 -0.00069 -0.00055 0.00066 0.00103 0.00094 0.00050 0.00087 0.00078 0.00062 0.00099 0.00090 0.00062 0.00035 0.00080 0.00053 0.00035 0.00008 -0.00208 -0.00315 -0.00243 -0.00350 -0.00265 -0.00372 -0.00025 -0.00043 0.00001 -0.00018 0.00016 0.00003 -0.00011 -0.00025 -0.00116 -0.00141 -0.00098 -0.00123 0.00035 0.00038 0.00017 0.00020 0.00208 0.00234 0.00306 0.00333 0.00064 0.00073 -0.00039 -0.00030 0.00022 0.00008 0.00036 0.00021 -0.00024 -0.00017 -0.00027 -0.00019 -0.00005 -0.00012 0.00010 0.00003 2.41229 2.61944 1.87652 2.93766 2.93856 2.09269 2.09208 2.87807 2.09188 2.08875 2.87576 2.08965 2.10048 2.70339 2.67766 2.85357 2.68232 2.82078 2.59384 2.67047 2.07290 2.66230 2.06935 2.67333 2.07094 2.06979 2.06521 1.94642 1.95416 1.89094 1.92192 1.92620 1.89742 1.87148 1.98884 1.88689 1.90252 1.90427 1.91544 1.86144 1.98581 1.89673 1.90568 1.88827 1.94717 1.83320 2.11700 2.09878 2.06607 2.14542 2.09242 2.04453 2.08595 2.15613 2.04051 2.08878 2.13073 2.06311 2.11929 2.07586 2.08792 2.11074 2.05959 2.11284 2.09244 2.09292 2.09772 2.08479 2.09840 2.09999 2.20948 1.94718 2.12652 0.04464 -3.09397 0.78898 -1.33117 2.93501 2.91721 0.79706 -1.21994 -1.32421 2.83883 0.82182 0.71001 -1.39481 2.89782 -1.39789 2.78047 0.78991 2.83730 0.73248 -1.25808 -1.26312 1.93492 0.84736 -2.23778 2.88109 -0.20405 -1.38708 1.79269 0.72249 -2.38092 2.73055 -0.37287 0.03848 -3.05853 3.12466 0.02765 3.08757 -0.03715 0.00080 -3.12393 -2.51288 0.66404 0.58528 -2.52100 -0.03686 3.09904 -3.13640 -0.00050 -2.84353 0.26184 0.26238 -2.91544 -0.01357 3.12476 -3.11790 0.02043 -0.02077 3.13709 3.10385 -0.02148 0.01677 -3.12927 -3.11895 0.01820 0.01193 -3.12521 3.13722 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000025 0.006642 0.001568 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.230330e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 14 9 14 26 4 5 15 16 6 17 18 8 19 20 7 10 9 11 9 14 12 21 13 22 13 23 24 25 1.2766 1.386 0.9931 1.5545 1.555 1.1074 1.1071 1.5229 1.107 1.1053 1.5216 1.1058 1.1115 1.4305 1.4169 1.5099 1.4193 1.4926 1.3727 1.4131 1.0969 1.4089 1.095 1.4146 1.0959 1.0953 1.0929 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 14 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 8 8 19 4 4 7 6 6 9 5 5 9 1 1 7 6 6 12 7 7 13 10 10 13 11 11 12 2 2 8 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 5 15 16 15 16 16 6 17 18 17 18 18 8 19 20 19 20 20 7 10 10 9 11 11 9 14 14 7 8 8 12 21 21 13 22 22 13 23 23 12 24 24 8 25 25 111.5169 111.9774 108.3356 110.1192 110.3518 108.7044 107.2437 113.9391 108.1054 108.9969 109.1145 109.7552 106.666 113.8023 108.6769 109.152 108.1929 111.5602 105.0455 121.2775 120.2679 118.3772 122.9076 119.8928 117.1527 119.5312 123.5441 116.8889 119.6554 122.0816 118.2302 121.4232 118.9427 119.627 120.9299 118.0164 121.0528 119.8889 119.9114 120.193 119.4521 120.2246 120.3228 126.5941 111.583 121.8226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 26 26 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 17 17 18 18 3 3 19 19 20 20 4 4 10 10 4 4 7 7 6 6 11 11 6 6 9 9 5 5 14 14 5 5 9 9 6 6 21 21 7 7 22 22 10 10 23 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:12,13,3,10,4,5,11,14,6,8,7,9,2,1/CRV:1.3,2.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26O1OCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s1s7s8;s6;s7;s10;s11s12;s2s8;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.118844 0.000000 4.421042 3.836914 0.000000 3.998475 4.701907 1.536616 0.000000 3.681404 2.940967 1.537668 2.569307 0.000000 3.541849 5.339319 2.527473 1.503943 2.917056 0.000000 2.365772 4.951989 3.215415 2.529097 2.914477 1.407871 0.000000 2.355505 2.401559 2.530594 2.916163 1.498435 3.092025 2.554511 0.000000 1.219097 3.725290 3.274806 2.963784 2.566101 2.539457 1.496231 1.482680 0.000000 4.721574 6.686665 3.520734 2.520630 4.063059 1.403060 2.424934 4.441617 3.813269 0.000000 2.906308 6.066586 4.504551 3.815289 4.069582 2.434594 1.402268 3.704252 2.484773 2.796089 0.000000 5.010858 7.537823 4.717385 3.806245 4.944069 2.429258 2.796746 5.178691 4.292244 1.397063 2.417014 0.000000 4.267864 7.275422 5.123700 4.315847 4.952115 2.812219 2.427148 4.884996 3.778081 2.425123 1.396348 1.398677 0.000000 2.763815 1.357787 3.479196 3.978263 2.503364 4.365367 3.779965 1.352474 2.436743 5.745211 4.850465 6.489965 6.118328 0.000000 4.927881 3.568510 1.107271 2.162044 2.179390 3.456067 4.113147 2.944740 3.905204 4.470782 5.466534 5.731598 6.152743 3.508021 0.000000 5.339922 4.679103 1.107994 2.174178 2.167080 2.926961 3.805924 3.457163 4.143564 3.530494 4.931196 4.710279 5.307145 4.447161 1.771939 0.000000 3.573716 4.395882 2.177399 1.112178 2.966773 2.145209 2.755966 2.800078 2.773921 3.292383 4.088713 4.467032 4.788517 3.599167 2.399645 3.073413 0.000000 5.022203 5.611467 2.171877 1.108666 3.505869 2.164468 3.436033 4.001969 4.038147 2.627805 4.585710 4.015590 4.818994 5.000266 2.555199 2.415352 1.762396 0.000000 3.881159 3.822800 2.178650 2.977780 1.112700 2.810751 2.701149 2.139516 2.745103 3.714007 3.567331 4.368747 4.312899 3.283120 3.074938 2.397104 3.599628 3.864652 0.000000 4.471515 2.546099 2.175415 3.506154 1.111816 4.007224 3.994966 2.154487 3.477890 5.092575 5.084381 5.970540 5.972344 2.641640 2.415912 2.575113 3.849420 4.330104 1.767701 0.000000 5.652124 7.220828 3.691122 2.726366 4.560362 2.162522 3.413464 5.134919 4.697686 1.088086 3.884135 2.154606 3.408116 6.404633 4.522770 3.486203 3.581351 2.382141 4.301948 5.504482 0.000000 2.684354 6.157381 5.254749 4.685946 4.565569 3.420211 2.159183 3.948555 2.665620 3.888489 1.092568 3.410800 2.164649 4.900228 6.161069 5.763868 4.813049 5.543922 4.075558 5.486264 4.976511 0.000000 6.079290 8.579855 5.577338 4.676235 5.904734 3.414598 3.886478 6.240810 5.381917 2.156889 3.404653 1.089745 2.159326 7.562184 6.577913 5.421114 5.385764 4.694150 5.280502 6.893130 2.477709 4.311970 0.000000 4.964494 8.164152 6.180616 5.403714 5.915471 3.900175 3.412988 5.801488 4.642018 3.411208 2.157780 2.161398 1.087974 6.986041 7.220910 6.326142 5.852536 5.884843 5.198239 6.895094 4.305764 2.493793 2.489186 0.000000 2.563722 2.001088 4.440345 4.696438 3.534355 4.979976 4.218159 2.186461 2.739617 6.363774 5.150333 7.008651 6.495107 1.094469 4.441465 5.455636 4.130080 5.711979 4.228822 3.729118 7.088974 5.022258 8.096956 7.291417 0.000000 4.623058 1.001808 3.331402 4.462508 2.492610 5.183470 4.989196 2.516653 3.983560 6.451130 6.143456 7.367160 7.239352 1.970030 3.033217 4.014669 4.364722 5.299385 3.381548 1.808952 6.890660 6.360697 8.362136 8.159075 2.868881 0.000000 1.3757951 0.5121114 0.4082057 -9.91854 -9.91023 -9.90923 -9.90909 -9.90701 -9.90645 -9.90617 -9.90548 -9.90543 -1.00257 -0.96508 -0.79808 -0.75957 -0.71509 -0.69400 -0.67998 -0.63734 -0.59496 -0.57595 -0.55178 -0.52661 -0.51017 -0.46474 -0.45158 -0.44002 -0.42905 -0.40378 -0.39773 -0.39570 -0.38245 -0.36539 -0.36249 -0.35173 -0.34991 -0.33356 -0.32951 -0.32418 -0.31790 -0.30406 -0.30023 -0.29061 -0.23374 -0.22551 -0.20866 -0.19354 -0.08482 -0.03898 -0.03243 0.00944 0.03597 0.08953 0.09482 0.10044 0.10612 0.11609 0.11833 0.13111 0.13725 0.14763 0.15036 0.15294 0.15946 0.16650 0.17906 0.18615 0.20386 0.21135 0.21792 0.22998 0.24296 0.25237 0.26551 0.27002 0.27711 0.28313 0.28778 0.30024 0.30893 0.31844 0.33577 0.34076 0.35683 0.35710 0.36500 0.37197 0.37538 0.37980 0.39307 0.40026 0.40630 0.41578 0.43378 0.44088 0.44196 0.45461 0.47643 0.48324 0.49665 0.51062 0.51972 0.54189 0.54605 0.55784 0.57228 0.58860 0.59485 0.61379 0.62163 0.64109 0.65939 0.67123 0.69085 0.71385 0.74194 0.77531 0.80494 0.82454 0.85782 0.86736 0.87430 0.89488 0.91795 0.94240 0.95189 0.96266 0.98412 1.00064 1.01858 1.02521 1.06978 1.08171 1.09980 1.12284 1.13549 1.17092 1.18819 1.19798 1.22510 1.25587 1.29388 1.32906 1.45534 1.49631 1.68165 1.70699 22.28717 22.45388 22.53229 22.57935 22.58379 22.61887 22.63797 22.67930 22.69576 22.70724 22.72568 22.80813 41.47393 41.57297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 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6.266674 3.583187 0.000000 5.474793 4.800425 1.107053 2.196828 2.178962 2.971345 3.863196 3.491993 4.206293 3.622980 5.024021 4.829979 5.429042 4.509150 1.782881 0.000000 3.791370 4.349494 2.170591 1.106962 2.935533 2.156058 2.793044 2.767509 2.854009 3.306600 4.130277 4.502314 4.833344 3.544155 2.390697 3.077553 0.000000 5.206380 5.649220 2.181029 1.105304 3.514767 2.163045 3.464097 4.008731 4.110162 2.627158 4.613710 4.031423 4.848153 5.003880 2.561479 2.441693 1.774503 0.000000 3.901061 3.933482 2.177705 2.975668 1.105835 2.850567 2.751626 2.142157 2.742417 3.819843 3.698170 4.532836 4.488000 3.322719 3.077919 2.385075 3.565467 3.861089 0.000000 4.542793 2.696333 2.188100 3.517825 1.111518 4.053571 4.054573 2.189467 3.510758 5.191878 5.206137 6.117663 6.128816 2.720267 2.440649 2.588600 3.820185 4.345484 1.759684 0.000000 5.757954 7.321138 3.758566 2.738771 4.647287 2.171397 3.438885 5.173472 4.748016 1.096919 3.908145 2.175498 3.439142 6.438543 4.567008 3.582561 3.578325 2.361742 4.404805 5.601882 0.000000 2.567008 6.268687 5.354159 4.732133 4.670673 3.445695 2.161825 4.004228 2.649626 3.906032 1.095034 3.439857 2.185308 4.951061 6.260266 5.844942 4.845629 5.567892 4.192077 5.596639 5.002427 0.000000 6.130563 8.742228 5.694004 4.726655 6.054368 3.455701 3.929842 6.326662 5.437789 2.177698 3.434159 1.095869 2.182010 7.644026 6.672830 5.550955 5.418758 4.706180 5.461974 7.056262 2.501959 4.352543 0.000000 4.930244 8.336639 6.318704 5.473141 6.080253 3.952155 3.452013 5.899481 4.676592 3.442295 2.176698 2.182896 1.095261 7.079221 7.346345 6.460837 5.903475 5.920253 5.394543 7.072196 4.346184 2.525126 2.518667 0.000000 2.504388 2.056642 4.473249 4.648740 3.550772 4.909119 4.138137 2.158824 2.654740 6.302182 5.091647 6.963759 6.447984 1.092862 4.516472 5.487850 4.040677 5.667958 4.221561 3.800447 7.029622 4.952072 8.057674 7.251809 0.000000 4.694915 0.993080 3.442882 4.522880 2.608124 5.285757 5.093153 2.575103 4.040091 6.607491 6.305289 7.569544 7.442379 1.979125 3.132272 4.164359 4.335207 5.367665 3.511169 1.979921 7.045249 6.500583 8.583425 8.381648 2.897277 0.000000 1.3330350 0.5005713 0.3918529 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5555 LenP2D= 19331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.44D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.842474909928 -613.846496716358 -0.004021806430 -614.007058255520 -0.160561539162 -614.022773482424 -0.015715226904 -614.097927257830 -0.075153775406 -614.099484203045 -0.001556945215 -614.099847609181 -0.000363406135 -614.099992073554 -0.000144464374 -614.099998799216 -0.000006725661 -614.100110012999 -0.000111213784 -614.100109977136 0.000000035864 -614.100110400425 -0.000000423290 -614.100110546728 -0.000000146303 -614.100110573428 -0.000000026700 -614.100110576344 -0.000000002916 -614.100110576427 -0.000000000083 -614.100110576432 -0.000000000005 -614.100110576438 -0.000000000006 -614.100110576 18 6.117376101261e+02 -3.150294353256e+03 1.065069879240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.84788000e-01 1.63717511e+00 7.49464248e-01 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007564888 -0.073732933 -0.032556357 0.022648924 0.018147390 0.010444442 0.004902493 0.014211959 0.001920198 0.002490391 0.002717544 -0.013101663 0.000205695 0.001647682 0.011141699 -0.000131686 0.009845430 -0.003329141 0.003352349 -0.002255702 0.002537173 -0.016747065 0.000634087 0.000549559 -0.001455521 0.054557052 0.023726078 -0.000735882 0.003317116 -0.000579062 0.000184938 -0.010376676 0.001306702 -0.012030314 0.003994551 0.002607398 -0.005895540 -0.007344071 0.002807075 0.007048016 -0.013235730 -0.008766236 0.000455783 0.000067780 -0.000646992 -0.000169039 -0.000339400 0.000479767 0.000475162 0.000681069 0.003288907 -0.000217635 -0.001412471 0.002359847 0.003063762 0.001043179 -0.002834742 -0.002263685 0.002866908 0.002728599 -0.000585784 0.005220163 -0.002223987 0.001636302 -0.001423104 -0.000066552 -0.004178715 0.001237365 0.000606529 -0.003589172 -0.003072848 0.001848554 -0.008124010 -0.000640081 -0.000360492 0.002095344 -0.006356257 -0.003887304 0.073732933 0.012887914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -614.110111356028 -614.110150720498 -0.000039364470 -614.110149671289 0.000001049209 -614.110151124018 -0.000001452729 -614.110151138142 -0.000000014124 -614.110151169539 -0.000000031397 -614.110151171499 -0.000000001960 -614.110151171591 -0.000000000092 -614.110151171627 -0.000000000036 -614.110151171623 0.000000000004 -614.110151172 10 6.110327371568e+02 -3.125370642996e+03 1.053063217661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818722 -18.739382 -9.981324 -9.975318 -9.925391 -9.921308 -9.917369 -9.916535 -9.915060 -9.913241 -9.911318 -9.910509 -9.909513 -9.908645 -0.995604 -0.932922 -0.790326 -0.754404 -0.712018 -0.689969 -0.678633 -0.635125 -0.594109 -0.573302 -0.549162 -0.525139 -0.507867 -0.460551 -0.450625 -0.437168 -0.426528 -0.400974 -0.396488 -0.393643 -0.378368 -0.362445 -0.359925 -0.349766 -0.344425 -0.332014 -0.328402 -0.321053 -0.314771 -0.302274 -0.301139 -0.292526 -0.231950 -0.225653 -0.211544 -0.193713 -0.094359 -0.041996 -0.037658 0.008484 0.026113 0.085550 0.093588 0.096680 0.104827 0.114776 0.116927 0.127688 0.131163 0.142679 0.143335 0.149513 0.159746 0.161812 0.175721 0.182142 0.198942 0.207818 0.210798 0.227873 0.234123 0.251543 0.260941 0.268889 0.273366 0.278736 0.287911 0.292617 0.301904 0.318621 0.328262 0.335813 0.340821 0.350223 0.354411 0.365993 0.369153 0.373377 0.388587 0.392234 0.397177 0.407655 0.426808 0.429644 0.434203 0.442247 0.462021 0.473180 0.477377 0.497412 0.502433 0.532111 0.544518 0.551011 0.563906 0.581565 0.588048 0.590656 0.607366 0.622473 0.645349 0.664326 0.687520 0.708029 0.733165 0.768871 0.802563 0.817912 0.852200 0.859773 0.870690 0.891703 0.917002 0.933647 0.955783 0.965779 0.976610 0.994356 1.017696 1.027887 1.073535 1.076757 1.095363 1.122309 1.133019 1.169229 1.178296 1.197623 1.214810 1.249520 1.291422 1.318744 1.450216 1.487776 1.670263 1.704455 22.283552 22.450338 22.528978 22.572617 22.578203 22.606071 22.633336 22.670028 22.682434 22.694047 22.713450 22.785041 41.471710 41.565047 29.116814 29.117283 15.955205 15.956254 15.954833 15.957202 15.954046 15.952777 15.955827 15.958531 15.954593 15.955553 15.954418 15.956550 2.611973 2.588669 1.487144 1.478333 1.621735 1.645459 1.596034 1.559492 1.637343 1.577064 1.541391 1.400338 1.521731 1.229960 1.267785 1.226640 1.110855 1.381224 1.389924 1.365334 1.295108 1.599149 1.440460 1.516742 1.611709 1.747975 1.608753 1.464076 1.398826 1.523400 1.295350 1.425972 1.263057 1.236945 1.827292 2.323238 1.839705 1.418582 1.569528 1.489739 1.784558 1.437697 1.296844 1.153695 1.170984 1.469610 1.388415 1.502083 1.169120 1.436565 1.260763 1.289832 1.273023 1.149823 1.389618 1.406212 1.563796 1.393912 1.476312 1.202817 1.363654 1.174763 1.440040 1.277099 1.308329 1.405424 1.341152 1.754454 1.900643 1.645778 1.502625 1.626373 1.913659 1.949187 2.098704 1.668817 1.711972 1.712201 1.863594 1.938839 1.902252 2.010278 2.061924 1.991667 1.866660 1.989772 2.116930 2.338110 1.902130 2.233004 2.170072 2.416664 2.138114 1.833058 2.220188 1.920828 2.721778 1.834779 2.147603 3.205720 2.400477 2.196537 2.470445 2.483152 2.311476 2.544885 2.393271 2.518924 2.450477 2.831475 2.769913 3.121765 2.835707 2.842211 2.913196 2.858827 2.548730 2.943635 3.017961 3.044769 2.831858 2.784827 2.741401 2.814823 2.613994 2.852308 2.764770 2.637028 2.967170 2.930573 2.750912 2.746567 2.857714 2.916913 5.055583 5.013619 57.412622 57.402935 57.410143 57.404311 57.410893 57.409142 57.396487 57.383859 57.395194 57.397808 57.386895 57.385275 105.847589 105.843790 6.110327371568D+02 PT1171.700S 2017-11-29T03:53:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C C C H H H H H H H H H H H H -0.186613 -0.374901 -0.375305 -0.626001 -0.586296 0.394136 0.204078 0.287302 -0.122005 -0.443728 -0.387079 -0.227293 -0.247499 -0.262986 0.215926 0.221674 0.237984 0.224879 0.261863 0.168578 0.243962 0.269130 0.231349 0.237061 0.292066 0.349718 0.00000 -9.92131 -9.91737 -9.91653 -9.91506 -9.91324 -9.91132 -9.91051 -9.90951 -9.90865 -0.99560 -0.93292 -0.79033 -0.75440 -0.71202 -0.68997 -0.67863 -0.63513 -0.59411 -0.57330 -0.54916 -0.52514 -0.50787 -0.46055 -0.45062 -0.43717 -0.42653 -0.40097 -0.39649 -0.39364 -0.37837 -0.36244 -0.35993 -0.34977 -0.34443 -0.33201 -0.32840 -0.32105 -0.31477 -0.30227 -0.30114 -0.29253 -0.23195 -0.22565 -0.21154 -0.19371 -0.09436 -0.04200 -0.03766 0.00848 0.02611 0.08555 0.09359 0.09668 0.10483 0.11478 0.11693 0.12769 0.13116 0.14268 0.14333 0.14951 0.15975 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0.32410 0.23595 0.21260 -0.15731 -0.12775 -0.18767 -0.06997 0.13192 -0.25830 0.01214 0.17626 0.22248 0.01346 0.10757 0.45957 -0.24582 0.29341 -1.30825 -0.34415 -1.67963 -0.03238 -0.22858 -0.67152 0.48468 0.38859 0.19162 -0.44457 0.77859 -0.48302 0.44924 -0.50257 -0.25907 0.01741 0.08082 0.37582 0.11031 0.33087 -0.28072 -0.26446 -0.37846 0.13970 -0.07750 0.41706 0.38663 0.01087 0.03720 0.00438 0.00029 0.00910 0.03558 0.00648 -0.00295 -0.01960 -0.01601 -0.01384 -0.00681 -0.00744 -0.00352 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13254 0.85916 0.97395 0.87263 1.33318 1.03908 0.99144 0.44443 0.23684 0.34798 1.13233 0.85942 0.95372 0.88828 1.13410 1.10342 1.21222 0.36870 0.30110 0.43232 1.17434 0.81423 0.72839 0.60647 0.88557 0.87453 0.88054 0.14402 0.14784 0.12008 1.17425 0.81415 0.71942 0.70113 0.88751 0.90227 0.88992 0.16343 0.19411 0.16280 1.17426 0.81416 0.71805 0.69755 0.91373 0.86303 0.89470 0.24600 0.08908 0.16945 1.17442 0.81383 0.75672 0.41503 0.91339 0.89049 0.76750 -0.10021 -0.17004 0.14788 1.17435 0.81379 0.75190 0.46455 0.90075 0.90758 0.79793 -0.02581 -0.18273 0.20264 1.17431 0.81401 0.74387 0.36689 0.89410 0.87751 0.84278 -0.04323 -0.08018 0.12337 1.17459 0.81367 0.78339 0.42495 0.92621 0.84443 0.70552 0.17471 0.08017 0.18659 1.17439 0.81402 0.75227 0.55139 0.90952 0.92192 0.78197 0.06062 0.21237 0.25272 1.17440 0.81399 0.75583 0.55915 0.91179 0.93979 0.75317 0.04226 0.19489 0.22520 1.17443 0.81413 0.75752 0.52845 0.93286 0.90722 0.75776 0.14202 -0.00467 0.21671 1.17440 0.81415 0.75354 0.53811 0.92317 0.91211 0.77400 0.07619 0.04365 0.23614 1.17452 0.81401 0.77393 0.52199 0.82464 0.87947 0.81580 0.09229 0.16398 0.20125 0.51488 0.27072 0.51450 0.26404 0.51094 0.25127 0.51496 0.26290 0.51080 0.22826 0.51532 0.30380 0.51625 0.24837 0.51190 0.21455 0.51582 0.25519 0.51551 0.25077 0.50831 0.19652 0.48094 0.16460 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C C C H H H H H H H H H H H H -0.231227 -0.385610 -0.376006 -0.608977 -0.580021 0.390999 0.195061 0.286556 -0.114226 -0.431197 -0.370469 -0.226440 -0.245445 -0.261875 0.214399 0.221465 0.237792 0.222134 0.260947 0.180872 0.235376 0.273553 0.228994 0.233715 0.295165 0.354464 0.00000 -2.96297216e-01 1.78461050e+00 6.56210715e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7531 4.5360 1.6679 4.8913 -77.2779 -82.8092 -83.0871 6.7796 2.0590 -2.4953 3.7802 -1.7511 -2.0290 6.7796 2.0590 -2.4953 -60.0241 9.0844 -4.9263 -8.7666 12.8602 17.9882 9.2468 -2.1628 5.4045 11.9369 -2550.1399 -981.1424 -236.3117 59.7489 30.9514 3.6540 -22.6769 12.2767 9.4434 -515.8649 -467.9117 -200.2619 16.6173 1.2521 -1.4081 0 -614.1101512 3.137E-9 4.637E-5 2.8104648,-1.3019182,-1.5085467,5.0404399,1.5308231,-1.8551939 C01 [X(C12H12O2)] -0.2962972 1.7846105 0.6562107 @ 0.000010483 0.000068336 0.000034251 0.000102206 0.000099447 0.000027403 0.000008214 -0.000036291 -0.000017003 0.000030158 0.000043792 0.000018249 -0.000010670 0.000101143 0.000054988 0.000012118 -0.000055723 -0.000013468 0.000003485 0.000117352 -0.000006445 0.000068880 -0.000027194 -0.000031022 0.000005200 -0.000239225 -0.000051238 -0.000042920 0.000011795 0.000002815 -0.000053182 -0.000034179 0.000025831 -0.000018804 0.000042216 -0.000004268 0.000020630 -0.000066538 0.000016580 -0.000126016 -0.000004923 -0.000035172 -0.000001232 0.000022771 -0.000005107 -0.000001038 0.000025030 -0.000010125 -0.000015213 0.000002228 -0.000011238 -0.000017382 -0.000010348 -0.000014635 0.000009501 0.000011096 -0.000019264 -0.000011063 -0.000018120 0.000031115 -0.000000394 0.000005229 -0.000001611 0.000016356 -0.000009078 0.000013493 -0.000015297 -0.000012102 0.000006451 -0.000008755 -0.000012657 0.000011840 0.000023021 0.000007897 -0.000000768 0.000011712 -0.000031954 -0.000021651 176.12719999999996 AuxInfo=1/0/N:12,13,3,10,4,5,11,14,6,8,7,9,2,1/CRV:1.3,2.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26O1OCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s1s7s8;s6;s7;s10;s11s12;s2s8;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000218472 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:12,13,3,10,4,5,11,14,6,8,7,9,2,1/CRV:1.3,2.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26O1OCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s1s7s8;s6;s7;s10;s11s12;s2s8;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29622.inp" -scrdir="/scratch/" chk=000218472-Freq.chk nprocshared=4 mem=3GB #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 000218472 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000242 0.000054 0.009674 0.003694 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.202946e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 847.1645176081 164 384 164 50 50 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:12,13,3,10,4,5,11,14,6,8,7,9,2,1/CRV:1.3,2.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26O1OCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s1s7s8;s6;s7;s10;s11s12;s2s8;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.185216 0.000000 4.598992 3.932402 0.000000 4.181073 4.736932 1.554530 0.000000 3.767254 3.043736 1.555048 2.577616 0.000000 3.653173 5.406709 2.580105 1.522885 2.962598 0.000000 2.411841 5.027967 3.294301 2.574450 2.976634 1.430547 0.000000 2.425182 2.464461 2.577464 2.922010 1.521601 3.105724 2.576716 0.000000 1.276618 3.772502 3.369066 3.042104 2.604188 2.583255 1.509893 1.492554 0.000000 4.806314 6.793177 3.602469 2.549869 4.156134 1.416859 2.445528 4.483774 3.856441 0.000000 2.875994 6.193096 4.614297 3.869916 4.188469 2.466690 1.419275 3.771466 2.500010 2.811538 0.000000 5.059998 7.686843 4.831631 3.858124 5.082403 2.468239 2.834003 5.256091 4.341998 1.413142 2.438388 0.000000 4.260729 7.430404 5.250504 4.378155 5.100570 2.856906 2.460636 4.970132 3.812559 2.447502 1.408859 1.414574 0.000000 2.810831 1.386018 3.537551 3.979760 2.551021 4.378395 3.800032 1.372653 2.442343 5.783993 4.912161 6.563050 6.197954 0.000000 5.143950 3.663740 1.107374 2.173917 2.200508 3.499983 4.192201 3.007403 4.018466 4.534287 5.571722 5.827325 6.266675 3.583187 0.000000 5.474792 4.800425 1.107054 2.196827 2.178962 2.971344 3.863195 3.491993 4.206293 3.622979 5.024021 4.829979 5.429042 4.509150 1.782880 0.000000 3.791370 4.349494 2.170591 1.106962 2.935533 2.156058 2.793043 2.767508 2.854009 3.306600 4.130277 4.502314 4.833344 3.544156 2.390697 3.077552 0.000000 5.206379 5.649220 2.181030 1.105303 3.514767 2.163044 3.464097 4.008730 4.110161 2.627157 4.613709 4.031422 4.848153 5.003880 2.561479 2.441693 1.774503 0.000000 3.901062 3.933482 2.177705 2.975668 1.105835 2.850567 2.751626 2.142157 2.742417 3.819843 3.698170 4.532836 4.488000 3.322720 3.077919 2.385075 3.565467 3.861089 0.000000 4.542793 2.696333 2.188100 3.517824 1.111518 4.053570 4.054572 2.189467 3.510757 5.191878 5.206136 6.117663 6.128816 2.720267 2.440649 2.588600 3.820185 4.345485 1.759683 0.000000 5.757954 7.321137 3.758567 2.738771 4.647287 2.171397 3.438885 5.173472 4.748015 1.096919 3.908145 2.175498 3.439143 6.438544 4.567008 3.582561 3.578325 2.361741 4.404805 5.601882 0.000000 2.567009 6.268687 5.354159 4.732133 4.670673 3.445695 2.161825 4.004229 2.649626 3.906032 1.095033 3.439857 2.185307 4.951061 6.260266 5.844941 4.845629 5.567891 4.192077 5.596639 5.002426 0.000000 6.130563 8.742228 5.694004 4.726655 6.054368 3.455702 3.929843 6.326662 5.437789 2.177698 3.434160 1.095868 2.182011 7.644026 6.672829 5.550954 5.418758 4.706179 5.461974 7.056262 2.501959 4.352542 0.000000 4.930245 8.336639 6.318705 5.473142 6.080253 3.952155 3.452014 5.899482 4.676592 3.442296 2.176699 2.182896 1.095261 7.079222 7.346345 6.460837 5.903475 5.920253 5.394543 7.072196 4.346184 2.525126 2.518668 0.000000 2.504387 2.056642 4.473248 4.648740 3.550772 4.909118 4.138136 2.158824 2.654739 6.302181 5.091646 6.963759 6.447984 1.092861 4.516471 5.487849 4.040677 5.667957 4.221561 3.800446 7.029621 4.952072 8.057674 7.251809 0.000000 4.694915 0.993080 3.442881 4.522880 2.608124 5.285757 5.093152 2.575103 4.040090 6.607491 6.305288 7.569545 7.442379 1.979125 3.132272 4.164360 4.335207 5.367665 3.511170 1.979921 7.045250 6.500583 8.583425 8.381648 2.897277 0.000000 C12H12O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:12,13,3,10,4,5,11,14,6,8,7,9,2,1/CRV:1.3,2.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26O1OCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s1s7s8;s6;s7;s10;s11s12;s2s8;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3330349 0.5005713 0.3918529 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= 5886 NPrTT= 30220 LenC2= 5555 LenP2D= 19331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.44D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.862455061815 -613.825364964852 0.037090096963 -613.991157447868 -0.165792483016 -614.048074319447 -0.056916871579 -614.106504579819 -0.058430260373 -614.109231459985 -0.002726880166 -614.109775472309 -0.000544012324 -614.109970826109 -0.000195353800 -614.109985158750 -0.000014332642 -614.110133003644 -0.000147844894 -614.110132626430 0.000000377214 -614.110133402090 -0.000000775659 -614.110133473596 -0.000000071506 -614.110133500424 -0.000000026829 -614.110133504244 -0.000000003819 -614.110133504348 -0.000000000104 -614.110133504383 -0.000000000035 -614.110133504378 0.000000000005 -614.110133504 18 6.110328549385e+02 -3.125370762839e+03 1.053063256788e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790937. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.04D-15 1.23D-09 XBig12= 4.68D+02 1.18D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.04D-15 1.23D-09 XBig12= 9.97D+01 2.23D+00. 78 vectors produced by pass 2 Test12= 7.04D-15 1.23D-09 XBig12= 2.69D-01 6.03D-02. 78 vectors produced by pass 3 Test12= 7.04D-15 1.23D-09 XBig12= 1.03D-04 1.30D-03. 51 vectors produced by pass 4 Test12= 7.04D-15 1.23D-09 XBig12= 1.71D-08 1.78D-05. 5 vectors produced by pass 5 Test12= 7.04D-15 1.23D-09 XBig12= 2.64D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 7.04D-15 1.23D-09 XBig12= 1.06D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 370 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.219 0.141 134.892 -7.442 -1.371 76.733 369.900 -2.666 281.693 -25.376 -0.446 129.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1185.900S 2017-11-29T03:58:06.000+01:00 -18.81872 -18.73938 -9.98132 -9.97532 -9.92539 -9.92131 -9.91737 -9.91653 -9.91506 -9.91324 -9.91131 -9.91051 -9.90951 -9.90864 -0.99560 -0.93292 -0.79032 -0.75440 -0.71202 -0.68997 -0.67863 -0.63513 -0.59411 -0.57330 -0.54916 -0.52514 -0.50787 -0.46055 -0.45062 -0.43717 -0.42653 -0.40097 -0.39649 -0.39364 -0.37837 -0.36244 -0.35993 -0.34977 -0.34442 -0.33201 -0.32840 -0.32105 -0.31477 -0.30227 -0.30114 -0.29253 -0.23195 -0.22565 -0.21154 -0.19371 -0.09436 -0.04200 -0.03766 0.00848 0.02611 0.08555 0.09359 0.09668 0.10483 0.11478 0.11693 0.12769 0.13116 0.14268 0.14334 0.14951 0.15975 0.16181 0.17572 0.18214 0.19894 0.20782 0.21080 0.22787 0.23412 0.25154 0.26094 0.26890 0.27337 0.27874 0.28792 0.29263 0.30191 0.31862 0.32827 0.33582 0.34083 0.35023 0.35441 0.36599 0.36916 0.37340 0.38859 0.39225 0.39718 0.40765 0.42681 0.42964 0.43421 0.44225 0.46203 0.47318 0.47739 0.49742 0.50244 0.53211 0.54452 0.55101 0.56391 0.58156 0.58804 0.59066 0.60737 0.62248 0.64536 0.66433 0.68752 0.70803 0.73317 0.76888 0.80256 0.81792 0.85220 0.85978 0.87069 0.89170 0.91700 0.93365 0.95578 0.96578 0.97661 0.99436 1.01770 1.02789 1.07353 1.07676 1.09536 1.12231 1.13302 1.16923 1.17830 1.19762 1.21481 1.24952 1.29142 1.31875 1.45022 1.48778 1.67026 1.70446 22.28355 22.45034 22.52898 22.57262 22.57821 22.60607 22.63334 22.67003 22.68244 22.69405 22.71345 22.78504 41.47171 41.56505 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C C C H H H H H H H H H H H H -0.231225 -0.385608 -0.376000 -0.609080 -0.579867 0.391050 0.195123 0.286507 -0.114240 -0.431179 -0.370517 -0.226445 -0.245455 -0.261894 0.214397 0.221457 0.237812 0.222144 0.260902 0.180851 0.235370 0.273558 0.228990 0.233711 0.295173 0.354464 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C C C C C C C -0.231225 -0.031143 0.059854 -0.149124 -0.138114 0.391050 0.195123 0.286507 -0.114240 -0.195809 -0.096959 0.002545 -0.011744 0.033279 0.00000 -2.67722421e-01 1.78573090e+00 6.65412807e-01 1.94218543e+02 1.40903380e-01 1.34891532e+02 -7.44158270e+00 -1.37066782e+00 7.67334764e+01 -16.4276 -10.6554 -0.0008 -0.0007 -0.0003 3.3746 47.6457 94.6376 115.6360 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.5972 94.5645 115.6330 153.6556 204.0674 241.8383 252.6476 297.2096 312.2206 320.2950 392.2496 401.3926 449.0926 482.7748 505.3276 557.3940 584.9188 608.8973 643.5319 706.2797 722.2475 743.2833 770.8616 795.0088 815.7541 866.3025 887.7548 894.9705 925.4791 961.6818 963.7866 995.4596 1025.1480 1044.2957 1061.5927 1092.4920 1111.5017 1126.9920 1164.1012 1174.9525 1181.1243 1213.5929 1246.2375 1265.8301 1287.0212 1302.1267 1312.8197 1326.2812 1343.6977 1355.5639 1378.1131 1435.6399 1461.8993 1472.8535 1478.8750 1482.5847 1514.5183 1576.7215 1607.6297 1631.2783 2948.4135 2982.8059 2993.8759 3022.0475 3042.6259 3057.1571 3118.8224 3135.4981 3149.7601 3165.6743 3188.4103 3521.6889 6.7739 4.5332 4.1255 3.4847 3.4190 3.5711 2.2742 5.8763 4.1319 2.9267 2.5982 3.6169 3.8499 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