Gaussian 09 GINC-KIMIK2099 CBGUSER 000000786 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 249.99622199999993 0 1 AuxInfo=1/0/N:15,13,11,14,12,6,8,9,10,5,7,3,4,2,1/E:(7,8)/CRV:2.3,5.3,9.1,11.1,14.4,15.4/rA:27P4P4OOOOO1OOO1CC3C3CCHHHHHHHHHHHH/rB:;s1;s1s2;s1;;s1;s2;s2;s2;s3;;s11s12;s6s12;s12;s11;s11;s13;s14;s14;s15;s15;s15;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5957.inp" -scrdir="/scratch/" chk=000000786.chk nprocshared=8 mem=21GB #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 000000786 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 31 31 16 16 16 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 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 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 1 1 1 1 2 2 2 2 3 5 6 6 8 9 11 11 11 12 12 12 13 14 14 15 15 15 3 4 5 7 4 8 9 10 11 24 14 25 26 27 13 16 17 13 14 15 18 19 20 21 22 23 1.6153 1.6167 1.6178 1.5013 1.616 1.6162 1.6163 1.5002 1.4228 0.9809 1.4218 0.9725 0.9808 0.9809 1.4957 1.0948 1.0895 1.347 1.5049 1.5078 1.0895 1.0949 1.095 1.0921 1.0964 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 4 4 4 8 8 9 1 1 1 14 2 2 3 3 3 13 13 16 13 13 14 11 11 12 6 6 6 12 12 19 12 12 12 21 21 22 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 8 9 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 5 7 5 7 7 8 9 10 9 10 10 11 2 24 25 26 27 13 16 17 16 17 17 14 15 15 12 18 18 12 19 20 19 20 20 21 22 23 22 23 23 104.6588 104.547 114.5839 103.245 114.1932 114.3457 103.1137 103.3502 114.6651 103.5342 115.2429 115.3108 119.8242 131.0052 118.9121 107.0431 118.9606 118.9532 108.4764 108.8699 108.7082 108.775 114.032 107.8792 125.1265 120.0227 114.8404 128.137 114.5562 117.3039 109.3436 108.9534 108.2608 110.4278 111.423 108.3712 113.9524 110.132 110.2364 105.3609 109.1229 107.7656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 7 3 5 7 3 4 7 8 9 10 4 9 10 4 8 10 1 1 1 25 25 25 3 3 16 16 17 17 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 4 4 4 5 5 5 4 4 4 8 8 8 9 9 9 11 11 11 14 14 14 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 2 2 2 24 24 24 1 1 1 26 26 26 27 27 27 13 16 17 12 19 20 12 18 12 18 12 18 11 18 11 18 6 19 20 6 19 20 21 22 23 21 22 23 54.1657 -54.0469 -179.996 66.0775 175.2424 -60.005 -80.2077 170.5437 45.8904 173.933 66.3402 -59.9941 174.2203 -78.3262 48.519 -174.6331 78.0912 -48.7111 -179.9918 61.7905 -55.4864 179.2684 58.4933 -59.1667 119.9732 -60.6619 -121.749 57.6159 -1.31 178.0549 178.767 -0.583 0.0069 -179.343 120.9728 -119.1542 1.3378 -60.2102 59.6628 -179.8452 29.2343 147.3707 -93.846 -149.6482 -31.5118 87.2715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 162 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 27 27 27 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= 7503 NPrTT= 36934 LenC2= 6554 LenP2D= 20264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.02D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 95 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00116 0.00191 0.00216 0.00251 0.00272 0.00304 0.00427 0.00590 0.01121 0.01467 0.01759 0.03095 0.06115 0.06619 0.06874 0.07131 0.07431 0.07614 0.08020 0.09254 0.11039 0.11320 0.11674 0.12160 0.12652 0.13889 0.14056 0.14274 0.15117 0.15182 0.15911 0.16047 0.16190 0.16340 0.16556 0.16669 0.17242 0.18763 0.20278 0.21602 0.22249 0.22964 0.23698 0.25265 0.25516 0.26723 0.29552 0.30176 0.31541 0.32521 0.33223 0.33951 0.34155 0.34255 0.34349 0.34425 0.34763 0.35019 0.35465 0.35652 0.36418 0.38147 0.40275 0.43258 0.47411 0.49941 0.51200 0.51288 0.52888 0.58023 0.60795 0.68242 0.76010 1.53111 RFO step: Lambda=-6.66015090D-08. 1 2 3 0.00192922 0.00000315 0.00000000 0.00000095 0.00000003 0.00000003 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 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 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 3.26785 3.22806 3.24324 2.98882 3.35881 3.24890 3.17302 2.97328 2.87849 1.87424 2.78235 1.86993 1.87370 1.92896 2.82546 2.08909 2.08028 2.58300 2.87337 2.85536 2.07572 2.10578 2.09609 2.08069 2.09336 2.08620 1.71238 1.74773 2.05405 1.81818 2.05854 2.02121 1.77449 1.81469 1.94605 1.77439 2.03905 2.07758 2.09468 2.32602 2.00727 1.91177 2.00316 1.98123 1.85924 1.86398 1.86358 1.95897 1.98605 1.92407 2.07384 2.20064 2.00830 2.19487 2.01133 2.07699 1.88379 1.92064 1.94548 1.89932 1.92107 1.89317 1.98094 1.93087 1.89721 1.89461 1.89945 1.85645 -2.92392 1.50806 -0.69784 0.31516 2.10713 -1.90782 -2.98901 1.52915 -0.76116 1.28485 -0.55328 -2.81287 1.52790 -2.88563 -0.59428 0.38385 -1.45436 2.56131 2.73457 0.63788 -1.42046 3.10087 1.03048 -1.07070 1.84824 -1.29126 -2.40072 0.74297 -0.20036 2.94332 3.06442 -0.07934 -0.04495 3.09448 2.37027 -1.82896 0.24351 -0.80006 1.28389 -2.92683 -0.11087 2.02377 -2.22708 3.06189 -1.08666 0.94568 -0.00006 -0.00006 0.00006 0.00000 0.00006 -0.00001 -0.00003 0.00000 0.00004 0.00000 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00008 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00007 -0.00002 -0.00001 0.00000 -0.00006 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00000 0.00004 -0.00004 0.00000 0.00001 0.00002 -0.00001 -0.00002 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 -0.00001 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 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00013 -0.00005 0.00010 -0.00001 0.00015 0.00002 0.00002 -0.00004 -0.00003 0.00001 0.00004 0.00000 0.00001 -0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00010 -0.00017 -0.00005 0.00014 -0.00003 0.00003 -0.00003 -0.00010 -0.00005 0.00010 0.00005 -0.00006 -0.00015 -0.00005 -0.00002 0.00001 -0.00006 0.00012 -0.00001 -0.00004 -0.00005 0.00000 -0.00002 0.00006 -0.00005 -0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00004 0.00001 -0.00003 0.00004 -0.00002 -0.00002 -0.00003 0.00007 0.00051 0.00054 0.00060 0.00028 0.00038 0.00040 -0.00037 -0.00040 -0.00052 -0.00004 0.00001 0.00005 -0.00017 -0.00021 -0.00012 -0.00043 -0.00043 -0.00056 -0.00133 -0.00133 -0.00129 -0.00028 -0.00029 -0.00027 0.00012 0.00001 0.00015 0.00005 0.00009 -0.00002 -0.00004 0.00007 -0.00012 -0.00001 -0.00034 -0.00036 -0.00032 -0.00027 -0.00030 -0.00025 -0.00047 -0.00048 -0.00039 -0.00054 -0.00056 -0.00046 -0.00019 -0.00012 0.00009 0.00003 0.00014 0.00000 0.00002 -0.00001 0.00010 0.00000 0.00007 0.00001 0.00000 0.00004 -0.00003 0.00000 -0.00001 -0.00001 0.00006 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00010 0.00010 -0.00010 -0.00008 0.00000 0.00001 -0.00006 0.00002 -0.00001 -0.00008 0.00002 0.00008 0.00013 -0.00016 -0.00012 -0.00007 0.00005 -0.00018 -0.00006 -0.00003 -0.00006 0.00009 0.00006 -0.00001 -0.00006 0.00006 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00007 0.00004 0.00000 0.00002 0.00003 -0.00006 -0.00003 0.00005 0.00008 -0.00008 0.00119 0.00123 0.00120 0.00114 0.00125 0.00119 -0.00065 -0.00077 -0.00070 -0.00119 -0.00110 -0.00120 -0.00100 -0.00102 -0.00097 0.00048 0.00056 0.00055 -0.00106 -0.00112 -0.00106 0.00031 0.00025 0.00029 0.00036 0.00022 0.00033 0.00019 0.00044 0.00030 -0.00010 0.00004 0.00003 0.00017 -0.00008 -0.00007 -0.00002 -0.00020 -0.00019 -0.00013 0.00001 0.00006 -0.00009 0.00014 0.00018 0.00003 -0.00031 -0.00018 0.00019 0.00002 0.00029 0.00001 0.00004 -0.00005 0.00007 0.00002 0.00011 0.00001 0.00000 -0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00012 0.00020 -0.00026 -0.00013 0.00014 -0.00002 -0.00003 -0.00001 -0.00011 -0.00013 0.00012 0.00012 0.00007 -0.00031 -0.00017 -0.00009 0.00006 -0.00024 0.00006 -0.00004 -0.00010 0.00004 0.00005 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00005 -0.00008 0.00007 0.00004 0.00003 0.00000 -0.00002 -0.00006 0.00003 0.00005 -0.00001 0.00169 0.00177 0.00180 0.00142 0.00163 0.00158 -0.00102 -0.00117 -0.00122 -0.00123 -0.00108 -0.00116 -0.00117 -0.00123 -0.00108 0.00006 0.00013 -0.00001 -0.00239 -0.00245 -0.00235 0.00002 -0.00003 0.00002 0.00047 0.00023 0.00049 0.00024 0.00053 0.00028 -0.00015 0.00011 -0.00009 0.00016 -0.00042 -0.00044 -0.00034 -0.00046 -0.00048 -0.00039 -0.00045 -0.00042 -0.00048 -0.00041 -0.00038 -0.00043 3.26754 3.22788 3.24343 2.98883 3.35910 3.24891 3.17306 2.97324 2.87856 1.87425 2.78246 1.86993 1.87370 1.92895 2.82544 2.08911 2.08027 2.58298 2.87338 2.85537 2.07573 2.10577 2.09608 2.08067 2.09336 2.08621 1.71250 1.74792 2.05378 1.81804 2.05868 2.02119 1.77446 1.81468 1.94594 1.77427 2.03917 2.07770 2.09475 2.32571 2.00710 1.91168 2.00322 1.98099 1.85929 1.86394 1.86348 1.95901 1.98610 1.92404 2.07385 2.20065 2.00828 2.19488 2.01134 2.07696 1.88380 1.92059 1.94539 1.89938 1.92111 1.89319 1.98094 1.93085 1.89715 1.89465 1.89950 1.85644 -2.92222 1.50983 -0.69603 0.31658 2.10876 -1.90624 -2.99003 1.52798 -0.76239 1.28362 -0.55436 -2.81402 1.52673 -2.88686 -0.59536 0.38391 -1.45423 2.56130 2.73218 0.63543 -1.42281 3.10089 1.03045 -1.07068 1.84871 -1.29104 -2.40023 0.74321 -0.19984 2.94360 3.06427 -0.07923 -0.04505 3.09464 2.36986 -1.82940 0.24316 -0.80053 1.28341 -2.92722 -0.11133 2.02334 -2.22756 3.06148 -1.08703 0.94525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000020 0.007495 0.001930 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.816327e-08 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 1 1 1 1 2 2 2 2 3 5 6 6 8 9 11 11 11 12 12 12 13 14 14 15 15 15 3 4 5 7 4 8 9 10 11 24 14 25 26 27 13 16 17 13 14 15 18 19 20 21 22 23 1.7293 1.7082 1.7162 1.5816 1.7774 1.7192 1.6791 1.5734 1.5232 0.9918 1.4724 0.9895 0.9915 1.0208 1.4952 1.1055 1.1008 1.3669 1.5205 1.511 1.0984 1.1143 1.1092 1.1011 1.1078 1.104 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 3 3 3 4 4 5 4 4 4 8 8 9 1 1 1 14 2 2 3 3 3 13 13 16 13 13 14 11 11 12 6 6 6 12 12 19 12 12 12 21 21 22 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 8 9 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 5 7 5 7 7 8 9 10 9 10 10 11 2 24 25 26 27 13 16 17 16 17 17 14 15 15 12 18 18 12 19 20 19 20 20 21 22 23 22 23 23 98.1124 100.1373 117.6883 104.174 117.9456 115.8068 101.671 103.9743 111.5005 101.6652 116.8288 119.0364 120.0161 133.271 115.0083 109.5365 114.7727 113.516 106.5264 106.7982 106.7751 112.2409 113.7922 110.241 118.8225 126.0874 115.0669 125.7565 115.2404 119.003 107.9335 110.0447 111.4677 108.8228 110.0692 108.4704 113.4995 110.6309 108.7021 108.5534 108.8306 106.3666 -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 = 0.0001|-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|-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 4 5 7 3 5 7 3 4 7 8 9 10 4 9 10 4 8 10 1 1 1 25 25 25 3 3 16 16 17 17 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 4 4 4 5 5 5 4 4 4 8 8 8 9 9 9 11 11 11 14 14 14 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 11 11 11 2 2 2 24 24 24 1 1 1 26 26 26 27 27 27 13 16 17 12 19 20 12 18 12 18 12 18 11 18 11 18 6 19 20 6 19 20 21 22 23 21 22 -167.5282 86.4054 -39.9831 18.0576 120.7296 -109.3103 -171.2577 87.6137 -43.6115 73.6165 -31.7006 -161.1654 87.5422 -165.3343 -34.0495 21.993 -83.3285 146.7524 156.6793 36.5479 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0.000000 3.194165 5.323187 2.121319 4.540780 3.286040 5.064488 3.831910 5.806938 4.457829 6.678861 1.100838 2.748031 2.185268 4.245711 2.763036 1.809987 0.000000 4.296559 4.899868 2.839705 4.988885 5.397775 3.848848 4.671458 4.589531 3.859837 6.412101 2.200617 2.128562 1.098426 2.660078 3.540957 2.492112 3.124254 0.000000 7.109821 7.640312 5.456788 7.872726 7.708246 2.129383 7.637504 7.590919 6.184340 8.978376 4.442793 2.155707 3.104529 1.114330 2.918946 4.965493 4.668435 3.281219 0.000000 6.342139 6.299623 4.700036 6.805940 7.234552 2.143256 6.912952 6.070686 4.903795 7.617777 4.072583 2.167908 2.579154 1.109202 3.493343 4.596924 4.658974 2.277081 1.804228 0.000000 4.853312 6.197225 3.474996 5.823660 4.633783 3.842488 5.797365 6.911780 4.902348 7.372540 2.754334 2.195946 2.759250 3.524094 1.101056 3.702659 2.077392 3.845037 3.920048 4.338458 0.000000 6.373746 7.562532 4.870803 7.366994 6.343159 3.175939 7.121509 8.042417 6.131945 8.799027 3.829474 2.165584 3.259127 2.849950 1.107760 4.592286 3.362801 4.169902 2.777701 3.888492 1.793223 0.000000 6.060017 6.585581 4.469914 6.679811 6.018908 2.419443 7.125934 7.277320 5.023886 7.640861 3.955344 2.138127 3.294311 2.756960 1.103970 4.966330 3.641352 4.162991 3.264639 3.709266 1.793252 1.770616 0.000000 2.316975 4.817140 3.561355 3.154193 0.991803 8.561118 2.992892 5.774252 5.152594 5.540205 4.343146 6.547402 5.726994 7.995695 6.460042 4.438239 4.118571 6.281270 8.640704 8.187138 5.513880 7.212656 6.956989 0.000000 7.987845 7.629895 6.263196 8.308157 8.531434 0.989523 8.846419 7.763397 6.011357 8.684085 5.750658 3.289050 4.371170 2.030125 3.754264 6.525865 5.995962 4.485913 2.395049 2.427467 4.799528 3.947479 3.332901 9.519053 0.000000 4.313309 2.316782 4.595144 3.150769 5.767187 8.145044 4.631253 0.991519 3.535626 2.963140 5.767699 7.037971 5.979792 7.608111 8.029370 5.783332 6.657578 5.479570 8.528530 6.983831 7.855778 9.011366 8.263558 6.198412 8.705974 0.000000 2.878649 2.286710 1.690637 2.680563 3.731999 4.842665 4.138912 3.044533 1.020764 3.611765 2.845265 3.589849 2.921872 4.504578 4.221487 3.590223 3.445935 3.103174 5.498611 4.383111 4.019590 5.287051 4.359285 4.643413 5.649643 3.995519 0.000000 0.5921163 0.2582611 0.2064989 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= 185 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 36934 LenC2= 6479 LenP2D= 19977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.07D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1480.01035593504 -1479.68430845472 0.326047480322 -1480.36555005482 -0.681241600102 -1478.90575939432 1.459790660499 -1480.74462276718 -1.838863372863 -1480.81763310771 -0.073010340531 -1480.82287576325 -0.005242655539 -1480.82339375935 -0.000517996094 -1480.82353272811 -0.000138968765 -1480.82354129378 -0.000008565669 -1480.82354290358 -0.000001609797 -1480.82354328272 -0.000000379137 -1480.82354345351 -0.000000170795 -1480.82354384564 -0.000000392129 -1480.82354387956 -0.000000033925 -1480.82354388068 -0.000000001111 -1480.82354388079 -0.000000000114 -1480.82354388083 -0.000000000045 -1480.82354388085 -0.000000000017 -1480.82354388 19 1.477217320211e+03 -6.341277322264e+03 1.962447451523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242989. IVT= 129564 IEndB= 129564 NGot= 2818572288 MDV= 2653813140 LenX= 2653813140 LenY= 2653776599 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.62729682e-01 5.82733090e-01 9.77456028e-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 27 15 15 8 8 8 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001510694 -0.023916088 -0.014573867 -0.014632085 0.006913937 0.003653786 0.027976429 -0.002380259 -0.034654846 -0.018799919 0.010910723 0.043399463 -0.006838336 -0.026132247 0.050912730 -0.008882056 0.026120074 -0.018058266 -0.037852319 -0.014864383 -0.067336306 -0.024258740 0.017533441 0.046278067 -0.038590073 -0.006767289 -0.036685019 0.081480463 0.027748005 -0.020896958 0.030518270 0.005151143 0.024309422 -0.006832501 0.016985053 0.012649973 0.006106686 -0.013877665 -0.007440804 -0.008066934 -0.022265646 0.006858753 0.008419806 0.006526777 0.002939718 -0.002215342 -0.007216745 0.007623473 0.002672741 0.009328105 0.004448048 -0.000912180 -0.007615415 -0.004121180 0.004302240 -0.001012075 0.013524245 -0.001258559 -0.014412482 0.001532336 -0.007135254 -0.001224466 0.001163019 0.006099087 0.004658552 0.000091770 -0.002755605 0.004881356 -0.003256615 -0.003072888 -0.002002353 -0.001266059 0.014502832 0.004495335 -0.008300388 0.001747527 0.002746611 0.002965294 -0.000212598 -0.000311997 -0.005759788 0.081480463 0.020508459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1480.90467157067 -1480.90468286793 -0.000011297265 -1480.90468032150 0.000002546436 -1480.90468330979 -0.000002988293 -1480.90468337596 -0.000000066169 -1480.90468338843 -0.000000012467 -1480.90468339087 -0.000000002440 -1480.90468339094 -0.000000000077 -1480.90468339095 -0.000000000006 -1480.90468339096 -0.000000000007 -1480.90468339 10 1.475232921384e+03 -6.227409734316e+03 1.906721747921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242989. IVT= 129564 IEndB= 129564 NGot= 2818572288 MDV= 2653813140 LenX= 2653813140 LenY= 2653776599 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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 V V V V V V V V -76.557153 -76.547500 -18.835362 -18.825517 -18.822252 -18.814342 -18.800482 -18.781566 -18.775707 -18.770318 -9.988141 -9.967800 -9.946626 -9.926259 -9.903777 -6.524793 -6.515152 -4.741285 -4.741123 -4.740670 -4.731960 -4.731194 -4.731052 -1.022476 -0.996321 -0.966492 -0.950089 -0.944541 -0.942255 -0.912339 -0.903663 -0.766060 -0.699437 -0.643963 -0.635890 -0.601664 -0.587908 -0.528919 -0.510450 -0.500203 -0.494721 -0.478589 -0.459361 -0.439430 -0.427516 -0.407554 -0.401973 -0.397822 -0.380105 -0.374000 -0.370128 -0.355347 -0.349181 -0.344868 -0.336595 -0.332235 -0.324938 -0.310862 -0.309551 -0.297892 -0.292700 -0.290620 -0.281846 -0.271525 -0.265441 -0.259148 -0.248046 -0.232903 -0.113695 -0.073565 -0.048409 -0.023186 -0.004460 0.013817 0.028745 0.034547 0.045057 0.047976 0.059612 0.074234 0.083831 0.085571 0.096411 0.103164 0.113210 0.127076 0.130597 0.143566 0.153742 0.161408 0.174322 0.189089 0.198780 0.235558 0.240628 0.257870 0.266657 0.281273 0.291381 0.314201 0.331426 0.337664 0.343134 0.348310 0.364592 0.372619 0.390388 0.395828 0.405519 0.424864 0.436583 0.440820 0.456545 0.464693 0.483414 0.516662 0.527905 0.550650 0.575034 0.601351 0.601650 0.610055 0.617981 0.632977 0.643975 0.649952 0.676384 0.692476 0.706436 0.726129 0.737887 0.757035 0.759318 0.767732 0.785962 0.819808 0.826885 0.833174 0.837196 0.862497 0.865196 0.889069 0.907922 0.932975 0.940686 0.952609 0.967160 0.980761 0.999910 1.026226 1.054446 1.069574 1.086295 1.110380 1.159463 1.168021 1.226967 1.300546 1.312187 1.338860 1.366943 1.445365 1.502692 1.551952 1.610516 1.679123 1.748213 4.546613 4.553507 4.600085 4.617887 4.661515 4.665582 6.039266 6.154689 22.348414 22.524630 22.557230 22.624203 22.703742 41.360632 41.367356 41.400963 41.427659 41.454678 41.462476 41.497503 41.537189 166.362788 166.498511 106.133935 106.134047 29.118400 29.117429 29.117354 29.117615 29.116526 29.118502 29.119236 29.118481 15.959368 15.959303 15.957063 15.955166 15.955567 15.611532 15.611553 14.678161 14.678829 14.676231 14.680758 14.679493 14.673964 2.461410 2.581864 2.701123 2.774178 2.819585 2.540213 2.886249 2.887853 1.580035 1.716135 1.457307 2.292375 2.032566 2.039088 2.050663 1.953565 1.782173 1.511190 1.462430 1.445638 1.267214 2.320718 2.202580 1.870336 1.657332 1.876538 1.575473 1.429602 2.342516 2.156024 1.278986 1.765028 2.169411 2.301296 2.169026 2.405875 2.137973 2.096071 2.397598 2.311707 2.342064 2.364190 2.367803 1.481933 2.065014 3.354614 2.502997 2.929039 2.646516 2.546489 2.570333 1.520021 2.015366 2.869635 2.080842 2.034438 1.635278 1.510478 1.845273 2.071476 1.673876 1.313147 1.194562 1.286974 1.386436 1.965523 1.583740 1.552069 1.385998 1.251560 1.100487 1.371348 1.699790 1.865701 1.832617 1.834855 1.729304 1.562279 1.866151 1.577692 2.066846 2.237562 2.440142 2.298562 2.073491 2.157716 2.605574 1.844147 2.375668 2.523779 2.523237 2.540268 2.544967 2.748734 2.678070 2.881729 2.548897 2.546915 2.477135 2.410580 2.480276 2.425988 2.296672 2.436350 2.247440 2.727233 2.733024 2.791716 2.668674 2.648571 2.692787 2.839113 3.123254 2.716780 3.028738 3.124062 2.925096 2.863834 3.066218 2.697220 2.963351 2.738787 2.982539 2.785769 3.004634 2.858746 2.812298 3.399870 2.782041 2.693324 2.687097 2.795800 2.717578 3.158839 2.983046 4.511323 4.211706 3.667790 4.864693 4.762192 4.854498 4.598196 5.083445 5.359276 11.459941 11.465306 11.468574 11.465956 11.513335 11.504958 25.339731 25.396805 57.409341 57.401436 57.379307 57.397106 57.393743 105.856612 105.856147 105.853254 105.852531 105.853603 105.849814 105.845917 105.844681 431.228372 431.382658 1.475232921384D+03 PT14970.200S 2017-04-11T17:47:40.000+02:00 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 27 P P O O O O O O O O C C C C C H H H H H H H H H H H H 1.487535 1.441552 -0.478564 -0.805569 -0.680934 -0.430479 -0.563754 -0.658654 -0.649648 -0.575561 -0.348218 0.446261 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0.23316 0.27222 1.13243 0.85944 0.93038 0.95860 0.97155 1.11986 1.31021 0.32188 0.49393 0.54891 1.13244 0.85942 0.92792 0.98078 1.18438 0.98693 1.23542 0.52814 0.39929 0.53058 1.13239 0.85946 0.94321 0.94869 1.15442 1.26386 1.01383 0.44840 0.50617 0.37146 1.13237 0.85950 0.94504 0.91982 1.19429 1.06470 1.17339 0.39535 0.32295 0.45601 1.13276 0.85898 0.97326 1.00172 1.15460 1.01301 1.13417 0.47096 0.37682 0.45051 1.13239 0.85947 0.94194 0.94803 1.11122 1.29155 1.02916 0.39830 0.56482 0.37608 1.13235 0.85946 0.93836 0.96125 0.98574 1.16586 1.29181 0.32315 0.46440 0.55754 1.13278 0.85896 0.97666 0.99848 1.09396 1.02536 1.18095 0.42955 0.38643 0.48253 1.17447 0.81411 0.75010 0.66427 0.75327 0.84105 0.97498 0.06769 0.11456 0.16846 1.17454 0.81402 0.76982 0.36004 0.88191 0.75108 0.89148 -0.02609 0.11397 -0.18263 1.17438 0.81410 0.74592 0.52350 0.87547 0.82212 0.91364 0.07020 0.21471 0.18467 1.17440 0.81421 0.74344 0.66580 0.92123 0.77090 0.90058 0.20439 0.08162 0.15984 1.17417 0.81432 0.72275 0.73636 0.92698 0.94586 0.86858 0.21184 0.24425 0.14522 0.50994 0.23735 0.51459 0.24348 0.51330 0.24149 0.51076 0.28622 0.51487 0.26728 0.51261 0.26230 0.50559 0.27063 0.50093 0.21392 0.46566 0.13043 0.48810 0.15521 0.46692 0.13053 0.43330 0.09171 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 27 P P O O O O O O O O C C C C C H H H H H H H H H H H H 1.458981 1.427796 -0.647188 -0.765310 -0.641876 -0.463413 -0.566783 -0.652970 -0.679924 -0.565655 -0.322938 0.451859 -0.338703 -0.436412 -0.790334 0.252711 0.241927 0.245217 0.203018 0.217849 0.225084 0.223780 0.285146 0.403915 0.356691 0.402541 0.474991 0.00000 1.94807261e+00 -1.58759571e+00 -4.66906608e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9515 -4.0353 -1.1868 6.4969 -88.4496 -121.2805 -94.0746 7.1692 -5.2145 -12.8539 12.8186 -20.0123 7.1937 7.1692 -5.2145 -12.8539 211.1572 -120.2401 -55.1592 94.1632 -37.5954 -69.7106 15.1068 -35.0757 -19.5424 22.9282 -3957.2107 -1727.6633 -678.9322 397.3522 -29.6879 275.9734 126.1749 47.0087 127.3957 -1109.2481 -645.6762 -329.2104 -167.8466 -2.1855 89.7566 0 -1480.9046834 5.265E-9 2.991E-5 9.5303093,-14.8786227,5.3483134,5.33013,-3.8768868,-9.5565921 C01 [X(C5H12O8P2)] 1.9480726 -1.5875957 -0.4669066 @ 0.000028321 0.000135214 -0.000076227 0.000046322 0.000041827 -0.000000357 -0.000068193 -0.000045560 0.000027519 0.000003528 -0.000122563 0.000030902 0.000006285 -0.000011009 0.000063408 0.000005052 0.000028909 0.000018142 0.000003097 -0.000004762 -0.000005104 -0.000005404 0.000016984 0.000009605 -0.000013867 0.000046700 -0.000006930 -0.000009849 -0.000003478 0.000000375 0.000057992 -0.000029682 -0.000023872 -0.000010121 -0.000008565 0.000026985 -0.000016210 0.000019298 -0.000004016 -0.000000874 -0.000022863 -0.000024474 -0.000028196 -0.000019850 0.000012511 -0.000003743 0.000003457 -0.000000622 -0.000001450 -0.000007119 -0.000003676 0.000006086 0.000002216 -0.000002261 0.000000837 0.000007671 -0.000002324 0.000000608 0.000011075 0.000002987 0.000010832 0.000003535 -0.000014125 0.000009391 0.000005844 -0.000010347 0.000009117 0.000001878 -0.000007715 -0.000005274 -0.000010081 -0.000009900 -0.000001177 0.000002527 -0.000005904 -0.000003575 -0.000007344 0.000008372 -0.000019535 -0.000034260 -0.000002952 249.99622199999993 AuxInfo=1/0/N:15,13,11,14,12,6,8,9,10,5,7,3,4,2,1/E:(7,8)/CRV:2.3,5.3,9.1,11.1,14.4,15.4/rA:27P4P4OOOOO1OOO1CC3C3CCHHHHHHHHHHHH/rB:;s1;s1s2;s1;;s1;s2;s2;s2;s3;;s11s12;s6s12;s12;s11;s11;s13;s14;s14;s15;s15;s15;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000000786 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C5H12O8P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.99622199999993 0 1 AuxInfo=1/0/N:15,13,11,14,12,6,8,9,10,5,7,3,4,2,1/E:(7,8)/CRV:2.3,5.3,9.1,11.1,14.4,15.4/rA:27P4P4OOOOO1OOO1CC3C3CCHHHHHHHHHHHH/rB:;s1;s1s2;s1;;s1;s2;s2;s2;s3;;s11s12;s6s12;s12;s11;s11;s13;s14;s14;s15;s15;s15;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24437.inp" -scrdir="/scratch/" chk=000000786-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 000000786 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 31 31 16 16 16 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 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 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| 0.000209 0.000063 0.128607 0.033067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.325307e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1364.5503491554 190 432 190 68 68 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 27 27 27 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 0 249.99622199999993 AuxInfo=1/0/N:15,13,11,14,12,6,8,9,10,5,7,3,4,2,1/E:(7,8)/CRV:2.3,5.3,9.1,11.1,14.4,15.4/rA:27P4P4OOOOO1OOO1CC3C3CCHHHHHHHHHHHH/rB:;s1;s1s2;s1;;s1;s2;s2;s2;s3;;s11s12;s6s12;s12;s11;s11;s13;s14;s14;s15;s15;s15;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.199921 0.000000 1.729273 3.231921 0.000000 1.708214 1.777408 2.596553 0.000000 1.716249 4.224404 2.642088 2.701716 0.000000 7.104243 6.925396 5.376873 7.484003 7.575048 0.000000 1.581613 4.274945 2.834365 2.819883 2.794710 8.011306 0.000000 3.750291 1.719243 3.748126 2.711328 5.213993 7.176114 4.268025 0.000000 3.464284 1.679088 2.624305 2.723951 4.319860 5.290306 4.728793 2.634862 0.000000 4.422895 1.573393 4.655775 2.772126 5.108353 8.017348 5.516868 2.805900 2.803469 0.000000 2.818863 4.674920 1.523231 4.052254 3.480973 4.873754 3.358344 4.911947 3.854588 6.142205 0.000000 5.101082 5.835654 3.418727 5.883048 5.595297 2.420436 5.839049 6.067823 4.411662 7.180950 2.547996 0.000000 4.019326 4.999878 2.418980 4.889681 4.808156 3.568447 4.590966 5.049005 3.831857 6.471377 1.495170 1.366865 0.000000 6.387880 6.629930 4.685764 6.985502 7.032742 1.472357 7.062857 6.652601 5.129794 7.923581 3.913084 1.520524 2.486815 0.000000 5.513728 6.495882 3.947849 6.373390 5.539910 2.827981 6.408671 7.054233 5.046748 7.703390 3.131043 1.510991 2.566016 2.557710 0.000000 2.854479 5.073787 2.125014 4.266472 3.734651 5.714448 2.827105 5.034842 4.539288 6.587251 1.105501 3.362900 2.170006 4.579733 4.058307 0.000000 3.194165 5.323187 2.121319 4.540780 3.286040 5.064488 3.831910 5.806937 4.457828 6.678860 1.100838 2.748031 2.185267 4.245711 2.763036 1.809987 0.000000 4.296559 4.899869 2.839705 4.988885 5.397775 3.848848 4.671459 4.589531 3.859837 6.412101 2.200617 2.128562 1.098425 2.660078 3.540956 2.492111 3.124254 0.000000 7.109821 7.640313 5.456788 7.872726 7.708246 2.129383 7.637504 7.590919 6.184340 8.978376 4.442793 2.155708 3.104529 1.114330 2.918946 4.965493 4.668435 3.281219 0.000000 6.342139 6.299624 4.700037 6.805941 7.234552 2.143256 6.912952 6.070686 4.903795 7.617777 4.072583 2.167909 2.579154 1.109202 3.493343 4.596923 4.658974 2.277081 1.804227 0.000000 4.853312 6.197226 3.474997 5.823660 4.633784 3.842488 5.797366 6.911780 4.902348 7.372540 2.754334 2.195946 2.759251 3.524095 1.101056 3.702659 2.077393 3.845037 3.920049 4.338458 0.000000 6.373746 7.562533 4.870803 7.366993 6.343159 3.175940 7.121508 8.042416 6.131945 8.799027 3.829473 2.165583 3.259127 2.849950 1.107760 4.592285 3.362800 4.169901 2.777701 3.888492 1.793223 0.000000 6.060017 6.585581 4.469914 6.679811 6.018908 2.419444 7.125934 7.277320 5.023887 7.640861 3.955344 2.138126 3.294312 2.756960 1.103970 4.966330 3.641352 4.162991 3.264639 3.709267 1.793251 1.770616 0.000000 2.316975 4.817140 3.561354 3.154193 0.991803 8.561119 2.992893 5.774252 5.152594 5.540205 4.343146 6.547402 5.726993 7.995695 6.460042 4.438239 4.118570 6.281270 8.640704 8.187138 5.513880 7.212655 6.956989 0.000000 7.987845 7.629896 6.263196 8.308158 8.531434 0.989523 8.846420 7.763397 6.011357 8.684086 5.750657 3.289051 4.371170 2.030125 3.754264 6.525865 5.995962 4.485912 2.395049 2.427467 4.799528 3.947479 3.332901 9.519053 0.000000 4.313308 2.316782 4.595144 3.150769 5.767187 8.145044 4.631253 0.991519 3.535627 2.963140 5.767699 7.037972 5.979791 7.608112 8.029370 5.783332 6.657577 5.479570 8.528530 6.983831 7.855778 9.011366 8.263559 6.198412 8.705975 0.000000 2.878649 2.286710 1.690637 2.680564 3.731999 4.842665 4.138913 3.044533 1.020764 3.611765 2.845265 3.589849 2.921872 4.504578 4.221487 3.590223 3.445935 3.103174 5.498611 4.383111 4.019590 5.287050 4.359286 4.643414 5.649643 3.995519 0.000000 C5H12O8P2 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 0 249.99622199999993 AuxInfo=1/0/N:15,13,11,14,12,6,8,9,10,5,7,3,4,2,1/E:(7,8)/CRV:2.3,5.3,9.1,11.1,14.4,15.4/rA:27P4P4OOOOO1OOO1CC3C3CCHHHHHHHHHHHH/rB:;s1;s1s2;s1;;s1;s2;s2;s2;s3;;s11s12;s6s12;s12;s11;s11;s13;s14;s14;s15;s15;s15;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5921163 0.2582611 0.2064988 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= 7503 NPrTT= 36934 LenC2= 6479 LenP2D= 19977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.07D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1480.08198779100 -1479.40772831704 0.674259473960 -1480.17270758413 -0.764979267082 -1478.84210865326 1.330598930866 -1480.87204143962 -2.029932786363 -1480.89574634809 -0.023704908468 -1480.90388432060 -0.008137972508 -1480.90438862801 -0.000504307413 -1480.90462435430 -0.000235726285 -1480.90466128662 -0.000036932320 -1480.90466400737 -0.000002720758 -1480.90471159624 -0.000047588865 -1480.90471084229 0.000000753947 -1480.90471198051 -0.000001138221 -1480.90471208409 -0.000000103581 -1480.90471217720 -0.000000093103 -1480.90471218101 -0.000000003812 -1480.90471218129 -0.000000000283 -1480.90471218134 -0.000000000051 -1480.90471218133 0.000000000012 -1480.90471218 20 1.475232629749e+03 -6.227409193506e+03 1.906721502420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 402653184 MDV= 237894104 LenX= 237894104 LenY= 237857563 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121587. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.88D-15 1.19D-09 XBig12= 2.63D+02 7.00D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.88D-15 1.19D-09 XBig12= 8.93D+01 1.85D+00. 81 vectors produced by pass 2 Test12= 9.88D-15 1.19D-09 XBig12= 2.13D-01 7.39D-02. 81 vectors produced by pass 3 Test12= 9.88D-15 1.19D-09 XBig12= 2.45D-04 2.01D-03. 59 vectors produced by pass 4 Test12= 9.88D-15 1.19D-09 XBig12= 5.73D-08 2.33D-05. 10 vectors produced by pass 5 Test12= 9.88D-15 1.19D-09 XBig12= 2.60D-12 1.20D-07. 3 vectors produced by pass 6 Test12= 9.88D-15 1.19D-09 XBig12= 4.14D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 396 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.348 -6.309 133.246 -5.719 2.516 110.944 273.676 -11.752 227.916 -15.331 31.105 226.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1174.700S 2017-04-13T02:53:55.000+02:00 -76.55716 -76.54750 -18.83536 -18.82554 -18.82224 -18.81436 -18.80047 -18.78158 -18.77571 -18.77032 -9.98814 -9.96780 -9.94663 -9.92627 -9.90378 -6.52480 -6.51515 -4.74129 -4.74113 -4.74067 -4.73196 -4.73119 -4.73105 -1.02248 -0.99632 -0.96649 -0.95009 -0.94454 -0.94226 -0.91235 -0.90366 -0.76606 -0.69944 -0.64396 -0.63589 -0.60166 -0.58791 -0.52892 -0.51045 -0.50020 -0.49472 -0.47859 -0.45936 -0.43943 -0.42752 -0.40756 -0.40197 -0.39782 -0.38011 -0.37400 -0.37013 -0.35535 -0.34918 -0.34487 -0.33660 -0.33224 -0.32494 -0.31086 -0.30955 -0.29789 -0.29270 -0.29062 -0.28185 -0.27153 -0.26544 -0.25915 -0.24805 -0.23291 -0.11370 -0.07357 -0.04841 -0.02319 -0.00444 0.01382 0.02874 0.03454 0.04506 0.04797 0.05962 0.07424 0.08383 0.08557 0.09641 0.10316 0.11320 0.12705 0.13059 0.14356 0.15375 0.16143 0.17432 0.18910 0.19878 0.23552 0.24065 0.25786 0.26663 0.28127 0.29137 0.31419 0.33140 0.33766 0.34314 0.34831 0.36461 0.37262 0.39041 0.39583 0.40552 0.42486 0.43658 0.44081 0.45651 0.46468 0.48341 0.51668 0.52787 0.55058 0.57503 0.60133 0.60164 0.61005 0.61796 0.63297 0.64398 0.64993 0.67634 0.69246 0.70644 0.72613 0.73796 0.75704 0.75933 0.76776 0.78596 0.81979 0.82689 0.83317 0.83720 0.86250 0.86518 0.88906 0.90791 0.93298 0.94068 0.95262 0.96717 0.98078 0.99992 1.02621 1.05446 1.06956 1.08629 1.11038 1.15946 1.16802 1.22696 1.30054 1.31218 1.33888 1.36694 1.44535 1.50268 1.55195 1.61052 1.67908 1.74816 4.54662 4.55350 4.60010 4.61789 4.66150 4.66557 6.03926 6.15468 22.34841 22.52463 22.55723 22.62420 22.70373 41.36063 41.36735 41.40096 41.42765 41.45468 41.46247 41.49749 41.53719 166.36279 166.49851 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 27 P P O O O O O O O O C C C C C H H H H H H H H H H H H 1.458882 1.427756 -0.647187 -0.765284 -0.641837 -0.463414 -0.566771 -0.652952 -0.679933 -0.565673 -0.322850 0.451958 -0.338759 -0.436470 -0.790411 0.252732 0.241886 0.245250 0.203033 0.217854 0.225083 0.223804 0.285159 0.403926 0.356705 0.402540 0.474973 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 15 P P O O O O O O O O C C C C C 1.458882 1.427756 -0.647187 -0.765284 -0.237912 -0.106709 -0.566771 -0.250412 -0.204960 -0.565673 0.171768 0.451958 -0.093509 -0.015582 -0.056365 0.00000 2.03817725e+00 1.17800678e+00 9.95505877e-01 1.68348124e+02 -6.30893717e+00 1.33245867e+02 -5.71871814e+00 2.51637465e+00 1.10943818e+02 -8.0640 -0.0012 0.0005 0.0012 2.7787 7.7337 15.6935 18.1158 24.1062 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 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|A|A|A 14.8465 17.8084 23.9484 36.4551 45.4592 62.8643 83.4999 125.8191 146.8286 167.9242 169.6876 186.7354 195.0612 214.3101 236.3008 247.3339 259.5648 272.2286 314.5233 320.8467 332.6100 337.3364 356.6458 371.3942 382.9720 406.0278 440.8482 496.1875 549.0529 566.9035 664.0913 693.6494 715.5028 727.2180 781.9600 790.1070 791.9065 846.3490 888.0266 954.2163 965.7777 974.1887 1016.0887 1017.5684 1020.0152 1056.3596 1073.5070 1081.6149 1127.8093 1164.3574 1200.2755 1206.9491 1245.5740 1254.3000 1336.4216 1377.5371 1394.2037 1407.8823 1449.7016 1465.2231 1466.4072 1489.4405 1681.7196 2919.1052 2981.8846 2996.9954 3018.6573 3064.2444 3065.8249 3098.4210 3108.5559 3119.0903 3581.8043 3587.9749 3591.2066 3.9224 6.7263 6.1645 7.9994 5.3402 4.5823 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