Gaussian 09 GINC-KIMIK2131 CBGUSER 000078365 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 116.0737 0 1 AuxInfo=1/0/N:9,6,7,4,5,3,8,2,1/E:(2,3)(4,5)/CRV:7.3,8.1/rA:21OO1CCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s2s3;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28148.inp" -scrdir="/scratch/" chk=000078365.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078365 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 8 9 8 4 5 8 10 6 11 12 7 13 14 7 15 16 17 18 19 20 21 1.3634 1.4311 1.2235 1.5305 1.5338 1.5 1.0964 1.5214 1.0979 1.0936 1.525 1.0967 1.0953 1.5178 1.0936 1.0963 1.0938 1.0967 1.0932 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 8 3 3 3 6 6 11 3 3 3 7 7 13 4 4 4 7 7 15 5 5 5 6 6 17 1 1 2 1 1 1 19 19 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 5 8 10 8 10 10 6 11 12 11 12 12 7 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 2 3 3 19 20 21 20 21 21 115.4444 106.1239 111.1659 109.4114 111.0462 111.707 107.4222 104.5971 108.9776 115.4093 108.8606 111.9147 106.9447 105.8653 112.0825 111.4522 109.5186 110.7149 107.2384 102.9708 112.332 110.3735 112.3204 110.4107 108.3827 104.0729 112.2881 109.904 112.4712 110.0908 107.9877 126.4186 109.526 124.0554 108.1247 110.2317 110.2579 108.7204 108.729 110.7099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 5 5 5 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 5 5 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 2 3 19 20 21 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 1 2 1 2 1 2 7 15 16 7 15 16 7 15 16 6 17 18 6 17 18 6 17 18 5 17 18 5 17 18 5 17 18 0.0002 179.9689 -179.9738 61.3047 -61.2269 20.6879 -95.5952 144.1023 -100.1627 143.5542 23.2517 141.3569 25.0737 -95.2288 3.951 -115.3991 124.4001 124.8788 5.5288 -114.672 -115.2218 125.4281 5.2273 179.3473 -0.683 61.4376 -118.5927 -60.9809 118.9887 -37.4907 -158.5514 80.3684 78.8735 -42.1872 -163.2674 -163.1311 75.8081 -45.272 -27.1554 -149.0671 90.7103 93.869 -28.0427 -148.2653 -148.0836 90.0047 -30.2179 39.9952 161.7856 -77.7415 161.0638 -77.1458 43.3271 -77.8377 43.9527 164.4256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2999 LenP2D= 10871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.94D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00115 0.00407 0.01062 0.02105 0.02134 0.02208 0.03440 0.04290 0.04577 0.04670 0.04928 0.05034 0.05201 0.05378 0.05738 0.05830 0.06699 0.07030 0.07206 0.07403 0.07807 0.08902 0.09552 0.10148 0.10733 0.11369 0.13452 0.15065 0.16082 0.16207 0.19481 0.20792 0.22984 0.25197 0.26270 0.26515 0.27460 0.28354 0.30255 0.30582 0.32706 0.33939 0.34023 0.34129 0.34187 0.34240 0.34333 0.34377 0.34416 0.34463 0.34550 0.34752 0.35534 0.40075 0.49633 0.90256 RFO step: Lambda=-4.92624730D-09. 1 2 3 0.00591307 0.00002032 0.00000000 0.00001803 0.00001087 0.00001087 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.64911 2.80298 2.36886 2.95313 2.95290 2.86534 2.08666 2.96057 2.08663 2.08636 2.92150 2.09193 2.08636 2.94001 2.08690 2.08887 2.08760 2.09262 2.07686 2.08464 2.08449 2.01678 1.81389 1.97531 1.93493 1.95147 1.89638 1.89037 1.85309 1.93180 1.90907 1.95738 1.93485 1.87788 1.78980 1.90920 1.96321 1.92415 1.98404 1.89147 1.84486 1.95810 1.91891 1.95314 1.91944 1.86997 1.81252 1.96580 1.91418 1.96826 1.92654 1.87657 2.13676 1.93883 2.20728 1.82949 1.92528 1.92499 1.94072 1.94058 1.90223 0.01548 -3.10114 3.14043 1.04982 -1.05245 -0.37668 -2.50503 1.71201 -2.49735 1.65748 -0.40867 1.65774 -0.47062 -2.53676 0.68068 -1.36154 2.81879 2.81718 0.77496 -1.32789 -1.38053 2.86043 0.75758 -2.43099 0.73682 1.81086 -1.30451 -0.27815 2.88966 -0.06781 -2.20103 2.00311 2.04416 -0.08906 -2.16811 -2.13958 2.01038 -0.06867 -0.72610 -2.86107 1.33298 1.30541 -0.82956 -2.91869 -2.85006 1.29816 -0.79098 0.49223 2.62557 -1.55827 2.62863 -1.52121 0.57813 -1.57833 0.55501 2.65435 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00007 0.00004 0.00009 -0.00040 -0.00007 0.00000 0.00015 -0.00002 0.00002 0.00001 -0.00001 0.00004 0.00024 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00052 -0.00040 -0.00015 0.00052 0.00039 0.00019 -0.00016 0.00028 -0.00040 0.00033 -0.00020 0.00014 -0.00011 -0.00014 0.00021 0.00032 -0.00021 -0.00006 0.00019 -0.00011 0.00000 -0.00025 0.00020 -0.00002 0.00031 0.00003 -0.00017 -0.00009 -0.00004 -0.00004 0.00002 0.00021 -0.00022 -0.00003 -0.00007 0.00000 0.00002 0.00007 0.00001 -0.00021 -0.00066 0.00099 0.00102 0.00106 -0.00439 -0.00485 -0.00494 -0.00445 -0.00491 -0.00500 -0.00429 -0.00476 -0.00484 0.00241 0.00216 0.00219 0.00188 0.00163 0.00167 0.00267 0.00242 0.00246 0.00746 0.00698 0.00804 0.00756 0.00713 0.00665 0.00473 0.00498 0.00508 0.00516 0.00541 0.00551 0.00542 0.00567 0.00577 0.00048 0.00037 0.00052 0.00040 0.00029 0.00043 0.00041 0.00030 0.00045 -0.00329 -0.00310 -0.00324 -0.00345 -0.00325 -0.00340 -0.00350 -0.00331 -0.00346 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00008 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00010 -0.00001 -0.00005 0.00006 0.00009 0.00001 0.00002 0.00002 0.00000 0.00004 0.00002 -0.00009 0.00003 -0.00009 -0.00001 0.00007 -0.00003 0.00003 0.00007 -0.00005 0.00007 -0.00015 0.00017 -0.00010 0.00013 -0.00009 0.00007 0.00002 -0.00006 -0.00007 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00003 0.00001 -0.00004 0.00005 -0.00013 -0.00031 -0.00080 -0.00082 -0.00087 -0.00086 -0.00094 -0.00083 -0.00086 -0.00093 -0.00083 -0.00083 -0.00091 -0.00081 0.00028 0.00022 0.00026 0.00023 0.00017 0.00021 0.00034 0.00028 0.00032 0.00136 0.00117 0.00145 0.00127 0.00131 0.00112 0.00112 0.00128 0.00139 0.00118 0.00134 0.00145 0.00110 0.00127 0.00137 0.00040 0.00034 0.00044 0.00035 0.00028 0.00038 0.00041 0.00035 0.00045 -0.00094 -0.00095 -0.00106 -0.00105 -0.00106 -0.00117 -0.00116 -0.00117 -0.00128 -0.00002 0.00009 0.00001 0.00006 -0.00043 -0.00010 -0.00001 0.00007 -0.00001 0.00003 0.00004 -0.00002 0.00003 0.00029 0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00065 -0.00039 -0.00019 0.00058 0.00048 0.00019 -0.00021 0.00032 -0.00039 0.00039 -0.00017 0.00003 -0.00010 -0.00023 0.00021 0.00039 -0.00023 -0.00003 0.00021 -0.00015 0.00009 -0.00038 0.00038 -0.00013 0.00042 -0.00005 -0.00010 -0.00006 -0.00010 -0.00011 0.00004 0.00024 -0.00026 -0.00003 -0.00005 -0.00003 0.00003 0.00003 0.00005 -0.00034 -0.00097 0.00019 0.00020 0.00019 -0.00525 -0.00578 -0.00577 -0.00531 -0.00584 -0.00584 -0.00513 -0.00566 -0.00566 0.00268 0.00238 0.00244 0.00211 0.00181 0.00188 0.00301 0.00271 0.00278 0.00881 0.00814 0.00950 0.00884 0.00843 0.00777 0.00584 0.00626 0.00646 0.00633 0.00675 0.00695 0.00653 0.00694 0.00714 0.00089 0.00072 0.00096 0.00075 0.00057 0.00081 0.00084 0.00066 0.00090 -0.00424 -0.00405 -0.00430 -0.00450 -0.00432 -0.00457 -0.00466 -0.00448 -0.00473 2.64909 2.80307 2.36887 2.95319 2.95248 2.86524 2.08665 2.96064 2.08662 2.08639 2.92154 2.09191 2.08639 2.94030 2.08691 2.08883 2.08759 2.09260 2.07685 2.08463 2.08448 2.01674 1.81324 1.97492 1.93474 1.95206 1.89686 1.89056 1.85288 1.93212 1.90868 1.95777 1.93468 1.87792 1.78969 1.90897 1.96341 1.92454 1.98381 1.89143 1.84507 1.95796 1.91900 1.95275 1.91982 1.86984 1.81293 1.96575 1.91408 1.96821 1.92645 1.87646 2.13680 1.93907 2.20702 1.82946 1.92523 1.92496 1.94074 1.94061 1.90229 0.01513 -3.10211 3.14063 1.05002 -1.05226 -0.38192 -2.51081 1.70623 -2.50267 1.65163 -0.41451 1.65261 -0.47628 -2.54242 0.68336 -1.35917 2.82124 2.81929 0.77676 -1.32602 -1.37752 2.86314 0.76036 -2.42219 0.74496 1.82037 -1.29568 -0.26971 2.89743 -0.06196 -2.19477 2.00957 2.05049 -0.08231 -2.16116 -2.13306 2.01733 -0.06152 -0.72520 -2.86036 1.33394 1.30616 -0.82899 -2.91788 -2.84922 1.29881 -0.79008 0.48800 2.62152 -1.56257 2.62413 -1.52553 0.57356 -1.58299 0.55053 2.64962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.020653 0.005911 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.323081e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 8 9 8 4 5 8 10 6 11 12 7 13 14 7 15 16 17 18 19 20 21 1.4018 1.4833 1.2535 1.5627 1.5626 1.5163 1.1042 1.5667 1.1042 1.1041 1.546 1.107 1.1041 1.5558 1.1043 1.1054 1.1047 1.1074 1.099 1.1031 1.1031 -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 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 8 4 4 4 5 5 8 3 3 3 6 6 11 3 3 3 7 7 13 4 4 4 7 7 15 5 5 5 6 6 17 1 1 2 1 1 1 19 19 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 5 8 10 8 10 10 6 11 12 11 12 12 7 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 2 3 3 19 20 21 20 21 21 115.5529 103.9282 113.1769 110.8632 111.8112 108.6543 108.3103 106.1745 110.6842 109.3814 112.1494 110.8587 107.5947 102.5478 109.389 112.4834 110.2457 113.6772 108.3732 105.7026 112.191 109.9455 111.9065 109.9756 107.1416 103.8495 112.6318 109.6743 112.7732 110.3829 107.5198 122.4276 111.0869 126.468 104.8222 110.3102 110.2938 111.1949 111.1872 108.9899 -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 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 9 9 8 8 8 5 5 5 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 5 5 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 2 3 19 20 21 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 1 2 1 2 1 2 7 15 16 7 15 16 7 15 16 6 17 18 6 17 18 6 17 18 5 17 18 5 17 18 5 17 0.8868 -177.6822 179.9336 60.1503 -60.3007 -21.582 -143.5278 98.0908 -143.0879 94.9664 -23.4151 94.9815 -26.9643 -145.3458 39.0002 -78.0107 161.505 161.4126 44.4017 -76.0827 -79.0986 163.8905 43.4062 -139.2856 42.2164 103.7548 -74.7432 -15.9365 165.5655 -3.8851 -126.1097 114.7696 117.1219 -5.1027 -124.2234 -122.589 115.1864 -3.9343 -41.6024 -163.9274 76.3741 74.7947 -47.5303 -167.2288 -163.2962 74.3788 -45.3196 28.2029 150.4343 -89.2823 150.6096 -87.159 33.1244 -90.4318 31.7995 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 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0.17108 0.03867 0.17346 0.23524 -0.20715 0.10957 -0.10795 -0.15226 -0.01511 0.31615 0.12626 0.18473 0.12138 0.06314 -0.52931 -0.06679 0.50349 -0.81931 -0.63733 -1.20711 -0.04185 -0.23638 -0.05878 0.24008 0.42935 -0.46772 -1.54906 -1.25502 -0.16640 0.84714 -0.09909 -0.04452 0.02495 0.07572 0.32239 0.19474 -0.16700 -0.19996 0.41038 0.33963 0.02335 -0.16025 0.07564 -0.00876 -0.00515 -0.01009 -0.01361 0.05988 -0.00925 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13232 0.85933 0.94938 0.87029 1.02012 1.19179 1.24281 0.15583 0.36913 0.43900 1.13248 0.85920 0.97451 0.83870 1.28545 1.07322 1.04273 0.42608 0.24559 0.33874 1.17424 0.81401 0.72853 0.58127 0.86764 0.88168 0.91744 0.03558 0.03128 0.15120 1.17425 0.81421 0.72482 0.62949 0.87743 0.91217 0.89427 0.11804 0.19459 0.13948 1.17426 0.81420 0.72772 0.60696 0.87810 0.88976 0.91055 0.11655 0.14292 0.21245 1.17426 0.81424 0.72785 0.59159 0.91337 0.86835 0.89969 0.23602 0.07478 0.14621 1.17426 0.81423 0.72753 0.59313 0.88118 0.87672 0.92186 0.10785 0.09772 0.23263 1.17457 0.81390 0.80838 0.21961 0.88200 0.81932 0.76992 0.05722 0.09710 0.16629 1.17427 0.81434 0.75049 0.65775 0.74763 0.97981 0.94223 0.08455 0.19976 0.17486 0.51753 0.21919 0.51934 0.27696 0.51429 0.22170 0.51861 0.24718 0.51967 0.25375 0.52022 0.25078 0.51802 0.25908 0.52021 0.25341 0.51961 0.27430 0.51635 0.24760 0.51465 0.24769 0.51443 0.24617 0.4091 -1.6788 -0.4299 1.7806 -46.9825 -59.4500 -53.2636 -2.3395 1.3019 -2.3165 6.2495 -6.2180 -0.0316 -2.3395 1.3019 -2.3165 40.5726 -1.4256 -2.0800 -2.8762 -3.7082 1.3783 2.3844 -0.3249 -3.0980 -4.1785 -1128.4769 -358.2449 -155.3864 -19.4691 10.6531 -4.7065 1.3699 0.1106 3.1121 -268.3226 -233.2413 -85.9064 -6.5059 -3.5944 3.8309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,6,7,4,5,3,8,2,1/E:(2,3)(4,5)/CRV:7.3,8.1/rA:21OO1CCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s2s3;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328344 0.000000 2.407026 2.475870 0.000000 3.683746 3.034563 1.562729 0.000000 3.388832 3.229212 1.562609 2.461594 0.000000 4.893945 4.205885 2.502110 1.566665 2.441730 0.000000 4.677662 4.429310 2.425182 2.488824 1.545990 1.555786 0.000000 1.401850 1.253545 1.516273 2.570284 2.549802 3.781475 3.787714 0.000000 1.483271 2.728321 3.777434 4.921056 4.647877 6.198265 6.035258 2.441123 0.000000 2.403762 3.311345 1.104214 2.211448 2.182850 3.053162 2.800837 2.137843 3.882794 0.000000 3.980686 3.691107 2.209155 1.104197 3.363164 2.231170 3.234982 3.124007 5.215151 2.394885 0.000000 3.884078 2.574086 2.192299 1.104054 3.023862 2.214753 3.261979 2.596795 4.875100 3.051342 1.781911 0.000000 3.721818 2.921902 2.194476 2.837582 1.107002 2.798985 2.190889 2.681248 4.741238 3.081809 3.891259 3.010006 0.000000 3.394182 3.783535 2.231629 3.442427 1.104052 3.436262 2.231570 2.970659 4.599657 2.459827 4.220186 4.051712 1.793004 0.000000 5.668768 5.158872 3.310453 2.231800 3.383586 1.104340 2.218574 4.661486 7.022811 3.593091 2.401804 2.942357 3.868716 4.268400 0.000000 5.496471 4.352936 3.209208 2.204045 2.943112 1.105384 2.194844 4.233159 6.669940 3.969198 2.981745 2.337948 2.885854 3.988107 1.777925 0.000000 5.574435 5.145638 3.419627 3.432234 2.219207 2.229668 1.104711 4.650454 6.861846 3.859778 4.234718 4.037982 2.496075 2.708583 2.778838 2.427452 0.000000 4.884715 5.106983 2.786450 2.984704 2.183829 2.201552 1.107369 4.251313 6.325712 2.714419 3.422823 3.955755 3.094678 2.491354 2.425863 3.072585 1.784147 0.000000 2.059613 3.794444 4.465182 5.698245 5.316655 6.952926 6.674987 3.320911 1.099027 4.324181 5.882915 5.786144 5.548142 5.096237 7.711306 7.527249 7.523127 6.814128 0.000000 2.133756 2.717189 4.117967 5.299172 4.671773 6.436143 6.163223 2.733584 1.103142 4.417143 5.785179 5.155374 4.547527 4.563463 7.365396 6.774026 6.854317 6.578303 1.816986 0.000000 2.133491 2.708153 4.143192 4.995712 5.210868 6.408896 6.504809 2.734388 1.103065 4.333723 5.180682 4.772123 5.236830 5.358457 7.193004 6.814945 7.370724 6.854753 1.816838 1.795995 0.000000 3.9230351 0.8696331 0.8130147 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2975 LenP2D= 10670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.82D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.594727082260 -423.675032975154 -0.080305892895 -423.743916586521 -0.068883611366 -423.260182737704 0.483733848817 -423.788280671086 -0.528097933382 -423.832487101147 -0.044206430061 -423.838133268936 -0.005646167789 -423.838245501769 -0.000112232833 -423.838254035023 -0.000008533254 -423.838186919326 0.000067115697 -423.838187053385 -0.000000134059 -423.838187017259 0.000000036126 -423.838187104974 -0.000000087715 -423.838187111189 -0.000000006215 -423.838187111303 -0.000000000114 -423.838187111341 -0.000000000038 -423.838187111339 0.000000000002 -423.838187111 17 4.224718888539e+02 -1.945082508437e+03 6.211841787799e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22524616. IVT= 59176 IEndB= 59176 NGot= 4160749568 MDV= 4139203103 LenX= 4139203103 LenY= 4139189666 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60971977e-01 -6.60491233e-01 -1.69122414e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001472062 -0.017284355 -0.007682022 0.020827530 0.035002031 0.022867896 0.003398445 0.010036505 -0.009583000 -0.008684661 0.009309412 -0.006882962 -0.001655026 -0.019281090 0.001001481 -0.007958659 0.006681028 0.004997522 -0.009224813 -0.006276705 0.003993314 -0.027869577 -0.015551235 -0.019722718 0.023153988 -0.001018104 0.007947686 0.002856247 -0.004634251 -0.004709229 -0.003739039 0.000068073 -0.005498313 0.007096147 0.002727532 -0.000102326 0.005185103 -0.001059564 0.002194913 0.003077648 -0.005638462 -0.001737740 -0.005842981 0.004422233 0.002020070 0.002489707 0.002401213 0.006047690 -0.003093210 -0.004765323 0.004788059 -0.005706707 -0.001136479 -0.003870507 -0.000410003 -0.005884779 -0.002649771 0.001484402 0.004830631 0.005926863 0.003143398 0.007051688 0.000653094 0.035002031 0.009933062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -423.849651293361 -423.849732867407 -0.000081574046 -423.849733020062 -0.000000152655 -423.849705631896 0.000027388166 -423.849705417580 0.000000214317 -423.849705748897 -0.000000331318 -423.849705770362 -0.000000021465 -423.849705787942 -0.000000017580 -423.849705788870 -0.000000000928 -423.849705788885 -0.000000000015 -423.849705788879 0.000000000006 -423.849705789 11 4.217628584161e+02 -1.913954944480e+03 6.060941206265e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22521554. IVT= 59176 IEndB= 59176 NGot= 4160749568 MDV= 4139203103 LenX= 4139203103 LenY= 4139189666 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 -18.803621 -18.755082 -10.020743 -9.947279 -9.913057 -9.897612 -9.892589 -9.891336 -9.890254 -1.001992 -0.924037 -0.762080 -0.679097 -0.639113 -0.635182 -0.540007 -0.510563 -0.485143 -0.456725 -0.430543 -0.418581 -0.402717 -0.391314 -0.371295 -0.366960 -0.352202 -0.320890 -0.298194 -0.295966 -0.294458 -0.290573 -0.286234 -0.273217 -0.253129 -0.222784 -0.042516 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13244 0.85924 0.95522 0.88945 0.97809 1.22275 1.20622 0.16640 0.44030 0.42026 1.13253 0.85916 0.97676 0.84931 1.29058 1.04151 1.04531 0.42980 0.33263 0.28459 1.17431 0.81406 0.72753 0.60081 0.84835 0.87201 0.91188 0.00807 0.05653 0.14773 1.17431 0.81425 0.72376 0.64216 0.84159 0.87968 0.92997 0.08941 0.14879 0.22529 1.17434 0.81421 0.72739 0.63197 0.84966 0.89761 0.89824 0.09454 0.21749 0.15886 1.17433 0.81429 0.72574 0.61260 0.87548 0.85288 0.91802 0.13390 0.09349 0.22042 1.17433 0.81425 0.72683 0.61598 0.86626 0.86537 0.91679 0.12088 0.10277 0.22224 1.17469 0.81384 0.80920 0.26980 0.88708 0.74898 0.78514 0.05547 0.14130 0.11244 1.17437 0.81433 0.75129 0.67007 0.69164 0.97616 0.96188 0.07447 0.20032 0.18959 0.51455 0.22601 0.51605 0.26800 0.51238 0.23627 0.51205 0.26461 0.51498 0.24956 0.51593 0.27057 0.51547 0.26540 0.51468 0.26465 0.51482 0.28071 0.51333 0.25477 0.51002 0.25006 0.50986 0.24899 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C H H H H H H H H H H H H -0.270385 -0.242176 -0.161282 -0.469219 -0.464297 -0.421156 -0.425709 0.202060 -0.504122 0.259447 0.215948 0.251344 0.223339 0.235464 0.213507 0.219132 0.220666 0.204464 0.231901 0.239925 0.241150 0.00000 -3.94150751e-02 -4.32128279e-01 -4.44227298e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1002 -1.0984 -1.1291 1.5784 -45.9714 -55.9701 -57.1145 -1.9397 -1.8864 -3.0146 7.0473 -2.9515 -4.0958 -1.9397 -1.8864 -3.0146 43.5199 10.4857 -13.2151 -0.4526 -1.7323 -7.7454 -5.9174 1.1271 -5.5156 -4.3589 -1339.5517 -295.7451 -178.6538 -15.1858 12.1331 5.9860 0.4267 27.2700 -2.8252 -298.2325 -276.8335 -79.1039 -6.2001 6.6305 -4.7714 0 -423.8497058 2.881E-9 8.568E-6 5.2394775,-2.1943416,-3.045136,-1.4421416,-1.4024641,-2.2412994 C01 [X(C7H12O2)] -0.0394151 -0.4321283 -0.4442273 @ 0.000000957 0.000014673 -0.000022155 -0.000003458 -0.000012139 -0.000010689 0.000009618 -0.000003542 0.000003216 -0.000020531 -0.000010390 0.000011983 -0.000004635 -0.000006975 -0.000006421 0.000026977 0.000000720 -0.000003490 0.000000170 0.000003332 -0.000001290 -0.000003347 -0.000001553 0.000034955 0.000003814 -0.000005593 0.000013571 -0.000002228 0.000007342 -0.000003033 0.000000201 0.000008390 0.000004582 0.000000470 0.000003447 0.000004956 0.000002022 -0.000005222 -0.000004692 0.000001683 0.000001164 -0.000008424 -0.000002332 0.000003159 -0.000000548 -0.000006299 0.000001245 0.000003143 0.000001551 -0.000004511 -0.000002676 -0.000005194 0.000003999 -0.000002479 0.000000847 0.000000870 -0.000001655 -0.000000894 0.000000994 -0.000002243 0.000000610 0.000000589 -0.000006612 116.0737 AuxInfo=1/0/N:9,6,7,4,5,3,8,2,1/E:(2,3)(4,5)/CRV:7.3,8.1/rA:21OO1CCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s2s3;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000078365 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:9,6,7,4,5,3,8,2,1/E:(2,3)(4,5)/CRV:7.3,8.1/rA:21OO1CCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s2s3;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12574.inp" -scrdir="/scratch/" chk=000078365-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 000078365 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 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 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 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 (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| 0.000109 0.000033 0.122782 0.037762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.105925e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 462.2482507520 114 264 114 35 35 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 21 21 21 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 0 116.0737 AuxInfo=1/0/N:9,6,7,4,5,3,8,2,1/E:(2,3)(4,5)/CRV:7.3,8.1/rA:21OO1CCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s2s3;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328344 0.000000 2.407025 2.475869 0.000000 3.683746 3.034562 1.562729 0.000000 3.388832 3.229212 1.562609 2.461594 0.000000 4.893945 4.205884 2.502111 1.566665 2.441730 0.000000 4.677662 4.429309 2.425182 2.488824 1.545990 1.555786 0.000000 1.401850 1.253545 1.516273 2.570284 2.549803 3.781475 3.787714 0.000000 1.483271 2.728321 3.777433 4.921056 4.647877 6.198265 6.035259 2.441123 0.000000 2.403762 3.311345 1.104213 2.211448 2.182850 3.053162 2.800837 2.137843 3.882794 0.000000 3.980687 3.691107 2.209156 1.104197 3.363164 2.231170 3.234982 3.124007 5.215152 2.394885 0.000000 3.884079 2.574086 2.192300 1.104053 3.023863 2.214753 3.261979 2.596796 4.875101 3.051342 1.781911 0.000000 3.721818 2.921902 2.194476 2.837582 1.107002 2.798985 2.190889 2.681248 4.741237 3.081808 3.891259 3.010006 0.000000 3.394182 3.783534 2.231629 3.442427 1.104052 3.436262 2.231570 2.970659 4.599657 2.459827 4.220187 4.051712 1.793004 0.000000 5.668767 5.158871 3.310453 2.231800 3.383585 1.104340 2.218574 4.661486 7.022811 3.593090 2.401803 2.942356 3.868715 4.268400 0.000000 5.496471 4.352936 3.209209 2.204045 2.943113 1.105384 2.194844 4.233159 6.669940 3.969198 2.981745 2.337948 2.885854 3.988107 1.777925 0.000000 5.574435 5.145637 3.419627 3.432233 2.219206 2.229667 1.104711 4.650454 6.861846 3.859777 4.234717 4.037981 2.496075 2.708582 2.778837 2.427451 0.000000 4.884714 5.106982 2.786449 2.984704 2.183828 2.201552 1.107369 4.251313 6.325711 2.714418 3.422822 3.955755 3.094677 2.491353 2.425862 3.072585 1.784146 0.000000 2.059614 3.794445 4.465182 5.698245 5.316656 6.952927 6.674988 3.320912 1.099028 4.324181 5.882915 5.786145 5.548143 5.096238 7.711306 7.527250 7.523127 6.814128 0.000000 2.133757 2.717189 4.117967 5.299172 4.671774 6.436143 6.163224 2.733585 1.103142 4.417143 5.785180 5.155375 4.547528 4.563463 7.365396 6.774027 6.854317 6.578303 1.816987 0.000000 2.133492 2.708154 4.143192 4.995712 5.210869 6.408897 6.504810 2.734389 1.103065 4.333724 5.180683 4.772123 5.236830 5.358458 7.193004 6.814946 7.370725 6.854753 1.816838 1.795995 0.000000 C7H12O2 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 0 116.0737 AuxInfo=1/0/N:9,6,7,4,5,3,8,2,1/E:(2,3)(4,5)/CRV:7.3,8.1/rA:21OO1CCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s2s3;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 3.9230353 0.8696330 0.8130146 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= 3081 NPrTT= 15450 LenC2= 2975 LenP2D= 10670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.82D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.621581432969 -423.691256684931 -0.069675251962 -423.735284004855 -0.044027319924 -423.360871909175 0.374412095681 -423.819562386343 -0.458690477168 -423.838891200149 -0.019328813806 -423.849419178632 -0.010527978483 -423.849723667385 -0.000304488753 -423.849731364938 -0.000007697553 -423.849710771213 0.000020593725 -423.849710681846 0.000000089366 -423.849710852789 -0.000000170942 -423.849710912205 -0.000000059416 -423.849710919943 -0.000000007738 -423.849710920261 -0.000000000318 -423.849710920286 -0.000000000025 -423.849710920286 0.000000000000 -423.849710920 17 4.217628323855e+02 -1.913954831270e+03 6.060940372123e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22521518. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22519879. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.19D-15 1.52D-09 XBig12= 8.32D+01 3.40D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.19D-15 1.52D-09 XBig12= 3.23D+01 2.16D+00. 63 vectors produced by pass 2 Test12= 4.19D-15 1.52D-09 XBig12= 8.60D-02 2.96D-02. 63 vectors produced by pass 3 Test12= 4.19D-15 1.52D-09 XBig12= 2.83D-05 6.28D-04. 28 vectors produced by pass 4 Test12= 4.19D-15 1.52D-09 XBig12= 2.12D-09 5.75D-06. 3 vectors produced by pass 5 Test12= 4.19D-15 1.52D-09 XBig12= 1.44D-13 5.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 283 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.503 -1.449 71.652 -1.129 2.040 66.630 132.646 -2.499 121.081 -2.353 18.829 123.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT519.500S 2017-06-13T11:24:45.000+02:00 -18.80362 -18.75509 -10.02075 -9.94728 -9.91306 -9.89761 -9.89259 -9.89134 -9.89025 -1.00199 -0.92404 -0.76208 -0.67910 -0.63911 -0.63518 -0.54001 -0.51056 -0.48514 -0.45673 -0.43054 -0.41858 -0.40272 -0.39131 -0.37130 -0.36696 -0.35220 -0.32089 -0.29819 -0.29597 -0.29446 -0.29057 -0.28623 -0.27322 -0.25313 -0.22279 -0.04252 0.04598 0.08145 0.09239 0.09835 0.11029 0.11539 0.13166 0.13882 0.15686 0.16337 0.16829 0.17298 0.18465 0.19157 0.20664 0.20928 0.21444 0.23444 0.24511 0.25589 0.26362 0.26543 0.27426 0.28690 0.29840 0.30959 0.31319 0.33470 0.34371 0.37037 0.38792 0.38952 0.42090 0.43564 0.44449 0.45422 0.48340 0.49088 0.50107 0.52278 0.55330 0.61782 0.67106 0.69596 0.72512 0.77040 0.83863 0.84021 0.84739 0.90363 0.93616 0.96512 1.00522 1.02276 1.03703 1.04336 1.05343 1.05760 1.08138 1.09881 1.11950 1.15714 1.17809 1.23660 1.26821 1.45453 1.47596 1.66181 1.72758 22.39285 22.50697 22.53496 22.60583 22.63475 22.66629 22.68171 41.50645 41.55081 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 O O C C C C C C C H H H H H H H H H H H H -0.270359 -0.242154 -0.161218 -0.469246 -0.464337 -0.421197 -0.425637 0.201967 -0.504131 0.259437 0.215966 0.251356 0.223346 0.235460 0.213512 0.219140 0.220663 0.204449 0.231901 0.239931 0.241153 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.270359 -0.242154 0.098218 -0.001925 -0.005531 0.011455 -0.000525 0.201967 0.208853 0.00000 -1.49746264e-02 -4.58696747e-01 -4.18314519e-01 9.95031185e+01 -1.44933964e+00 7.16520784e+01 -1.12900967e+00 2.03981983e+00 6.66295309e+01 -22.1585 0.0004 0.0006 0.0008 3.6100 7.9727 13.9677 37.6616 93.9938 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 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 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