Gaussian 09 GINC-KIMIK2133 CBGUSER 000078306 EM64L-G09RevD.01 24-Jun-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 256.21859999999987 0 1 AuxInfo=1/0/N:16,14,15,13,11,12,9,10,7,8,3,4,5,6,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:26SSO1O1O1O1NNNNC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s8;s1;s2;s11s12;s11;s12;s14s15;s13;s14;s15;s16;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13860.inp" -scrdir="/scratch/" chk=000078306.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 000078306 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 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 3 4 7 11 5 6 8 12 9 21 10 22 23 24 25 26 13 14 13 15 17 16 18 16 19 20 1.4578 1.4581 1.7232 1.7462 1.4579 1.458 1.7232 1.7462 1.3813 1.0288 1.3814 1.0289 1.0192 1.0199 1.0192 1.0198 1.3949 1.3949 1.395 1.395 1.0865 1.3948 1.0863 1.3948 1.0864 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 5 6 6 8 1 1 9 2 2 10 7 7 23 8 8 25 1 1 13 2 2 13 11 11 12 11 11 16 12 12 16 14 14 15 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 7 11 7 11 11 6 8 12 8 12 12 9 21 21 10 22 22 23 24 24 25 26 26 13 14 14 13 15 15 12 17 17 16 18 18 16 19 19 15 20 20 119.633 108.8288 108.565 109.8601 107.6283 100.635 119.6362 108.8211 108.5677 109.853 107.6377 100.634 106.6434 116.4889 110.0578 106.6475 116.4885 110.0522 106.2011 106.7515 105.9264 106.1941 106.7472 105.9375 119.9852 120.0106 120.0042 120.0122 119.9933 119.9945 119.9931 119.96 120.0407 120.0035 121.2823 118.7124 120.0069 121.2302 118.7614 119.9978 120.0031 119.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 11 11 3 3 4 4 7 7 5 5 6 6 12 12 5 5 6 6 8 8 1 1 21 21 2 2 22 22 1 1 14 14 1 1 13 13 2 2 15 15 2 2 13 13 11 11 18 18 12 12 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 9 21 9 21 9 21 13 14 13 14 13 14 10 22 10 22 10 22 13 15 13 15 13 15 23 24 23 24 25 26 25 26 12 17 12 17 16 18 16 18 11 17 11 17 16 19 16 19 15 20 15 20 14 20 14 20 -68.262 55.0312 64.4723 -172.2344 177.766 -58.9407 -24.2227 155.8327 -155.0671 24.9884 89.9491 -89.9955 -68.2573 55.0316 64.4695 -172.2416 177.7709 -58.9403 155.7684 -24.1606 24.9111 -155.0178 -90.0678 90.0032 -172.6655 74.637 60.1249 -52.5726 -172.6604 74.6345 60.1314 -52.5738 -179.9478 -0.8481 -0.0033 179.0964 179.9461 0.4291 0.0016 -179.5154 -179.9318 0.9693 -0.0028 -179.1017 179.9395 -0.5025 0.0105 179.5685 0.0061 -179.7957 179.5355 -0.2663 -0.0122 179.7897 -179.581 0.2208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38590 LenC2= 6756 LenP2D= 21453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.18D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 115 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00438 0.00464 0.00583 0.00863 0.01527 0.01648 0.01752 0.02019 0.02095 0.02129 0.02153 0.02163 0.02167 0.02175 0.02268 0.02421 0.02664 0.02858 0.04410 0.04948 0.05069 0.05398 0.08966 0.09981 0.10936 0.11942 0.13326 0.14563 0.14868 0.15514 0.15944 0.15984 0.16061 0.16976 0.18214 0.18805 0.19385 0.22021 0.22141 0.23413 0.23833 0.24335 0.24770 0.26192 0.26845 0.29537 0.35222 0.35236 0.35257 0.35275 0.35890 0.40299 0.41757 0.42421 0.42502 0.43164 0.44432 0.45341 0.45944 0.46675 0.46918 0.47595 0.55809 0.57714 0.64687 0.78349 0.86840 1.20653 1.33201 2.13745 3.83761 RFO step: Lambda=-3.46834112D-07. 1 2 0.00124903 0.00000055 0.00000164 0.00000159 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.16519 3.38398 6.97159 3.60714 3.16854 3.37912 6.96709 3.60860 2.42059 2.06256 2.42019 2.06443 1.97520 2.78976 1.97512 2.78642 2.65741 2.66236 2.66027 2.65811 2.07259 2.67264 2.06907 2.67470 2.07094 2.06905 1.87957 0.76847 1.76238 1.14145 1.71855 1.66172 1.87836 0.76792 1.76145 1.13937 1.71735 1.66455 1.23830 0.62688 1.86168 1.24009 0.62313 1.85997 1.95793 2.12346 2.20147 1.95977 2.12074 2.20220 2.05370 2.08320 2.14616 2.08102 2.05732 2.14455 2.03424 2.10323 2.14448 2.07105 2.10124 2.11037 2.07334 2.08260 2.12691 2.09694 2.09297 2.09328 3.01457 -0.01692 0.17590 -2.85559 -1.51603 1.73566 -0.38378 2.77389 -2.30344 0.85423 -1.15404 2.00363 3.02871 -0.00670 0.18314 -2.85226 -1.50611 1.74166 2.78811 -0.37898 0.87024 -2.29686 2.01783 -1.14926 3.07033 -0.09713 3.13767 -0.02979 3.07295 -0.09982 3.13752 -0.03524 -3.12519 0.06842 -0.00030 -3.08987 3.12806 -0.04773 0.00344 3.11083 3.11953 -0.07543 0.00477 3.09301 -3.12730 0.04179 -0.01220 -3.12630 -0.01090 3.13031 -3.11811 0.02310 0.01510 -3.12611 3.12846 -0.01274 0.00002 0.00008 0.00005 -0.00014 0.00010 -0.00008 0.00011 0.00001 -0.00006 0.00002 -0.00006 0.00000 -0.00001 -0.00005 -0.00002 -0.00006 -0.00001 0.00005 0.00001 -0.00003 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00009 0.00002 -0.00003 0.00008 -0.00011 -0.00009 0.00004 -0.00006 -0.00002 0.00011 0.00009 0.00002 0.00015 -0.00004 0.00010 0.00020 -0.00013 0.00007 -0.00004 0.00013 -0.00009 -0.00005 0.00002 0.00003 0.00003 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00005 0.00006 0.00003 0.00002 0.00002 -0.00004 -0.00004 0.00002 0.00002 0.00003 0.00000 0.00007 0.00005 -0.00002 -0.00004 0.00000 0.00000 -0.00006 -0.00006 0.00005 0.00005 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00002 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 -0.00008 -0.00018 -0.00014 -0.00017 -0.00003 0.00004 0.00039 -0.00016 -0.00004 -0.00013 0.00003 -0.00005 0.00001 -0.00074 0.00003 0.00038 -0.00008 0.00010 0.00008 -0.00008 0.00001 -0.00007 0.00001 0.00006 0.00001 0.00000 0.00002 0.00022 0.00004 -0.00008 0.00001 -0.00029 0.00014 -0.00025 0.00010 0.00004 0.00025 0.00144 -0.00011 0.00020 0.00010 0.00023 -0.00028 -0.00002 0.00009 0.00010 -0.00019 -0.00001 -0.00006 0.00009 0.00011 -0.00006 -0.00005 -0.00015 0.00015 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00007 0.00004 -0.00001 -0.00006 0.00007 0.00000 0.00003 -0.00003 -0.00028 -0.00047 0.00018 -0.00002 0.00005 -0.00015 0.00028 0.00055 0.00024 0.00052 0.00012 0.00039 0.00041 -0.00018 -0.00128 -0.00187 -0.00090 -0.00149 0.00163 0.00167 0.00140 0.00144 0.00162 0.00166 0.00006 -0.00008 -0.00003 -0.00018 0.00062 0.00111 0.00024 0.00073 0.00030 0.00027 0.00001 -0.00002 -0.00035 -0.00034 -0.00006 -0.00006 0.00011 0.00014 0.00007 0.00010 -0.00013 -0.00026 -0.00009 -0.00022 0.00003 0.00006 0.00003 0.00006 0.00004 0.00001 0.00017 0.00014 0.00019 0.00009 0.00006 -0.00041 0.00031 -0.00050 -0.00046 0.00010 -0.00003 0.00017 -0.00005 0.00011 -0.00002 -0.00029 -0.00006 -0.00062 0.00002 0.00006 -0.00001 -0.00003 0.00000 -0.00006 0.00000 0.00004 -0.00001 0.00000 0.00005 -0.00015 -0.00007 0.00008 -0.00009 0.00028 -0.00017 0.00002 -0.00026 -0.00006 0.00038 -0.00042 -0.00019 0.00009 -0.00007 0.00013 -0.00014 -0.00006 0.00006 0.00030 -0.00037 -0.00006 -0.00023 0.00029 0.00010 0.00000 -0.00009 -0.00006 0.00000 0.00006 0.00001 0.00005 -0.00007 0.00008 -0.00008 -0.00001 -0.00005 0.00010 -0.00006 -0.00001 0.00003 -0.00002 0.00070 0.00004 0.00009 -0.00056 0.00032 -0.00034 -0.00006 -0.00026 -0.00007 -0.00027 0.00004 -0.00016 0.00008 0.00083 0.00075 0.00150 0.00015 0.00090 -0.00121 -0.00122 -0.00107 -0.00109 -0.00117 -0.00118 0.00043 0.00001 0.00003 -0.00039 -0.00066 -0.00053 -0.00022 -0.00008 -0.00029 -0.00028 -0.00008 -0.00007 0.00032 0.00025 0.00011 0.00004 -0.00006 -0.00007 -0.00004 -0.00005 0.00016 0.00024 0.00014 0.00022 -0.00001 -0.00007 0.00007 0.00000 -0.00011 -0.00005 -0.00019 -0.00013 0.00011 -0.00009 -0.00008 -0.00058 0.00029 -0.00046 -0.00006 -0.00007 -0.00007 0.00004 -0.00002 0.00007 -0.00001 -0.00104 -0.00003 -0.00024 -0.00006 0.00015 0.00007 -0.00011 0.00001 -0.00013 0.00001 0.00010 0.00000 0.00000 0.00007 0.00006 -0.00004 -0.00001 -0.00008 0.00000 -0.00004 -0.00023 -0.00015 -0.00001 0.00063 0.00101 -0.00031 0.00029 0.00003 0.00035 -0.00043 -0.00008 0.00015 0.00040 -0.00056 -0.00007 -0.00029 0.00038 0.00020 -0.00006 -0.00015 -0.00021 0.00015 0.00006 0.00005 0.00003 -0.00008 0.00011 -0.00015 0.00003 -0.00005 0.00004 0.00001 -0.00001 0.00006 -0.00005 0.00042 -0.00043 0.00028 -0.00058 0.00036 -0.00049 0.00022 0.00029 0.00018 0.00025 0.00016 0.00023 0.00049 0.00065 -0.00052 -0.00036 -0.00075 -0.00059 0.00042 0.00044 0.00033 0.00035 0.00046 0.00048 0.00049 -0.00007 0.00000 -0.00056 -0.00004 0.00059 0.00002 0.00065 0.00000 -0.00002 -0.00007 -0.00009 -0.00002 -0.00009 0.00005 -0.00002 0.00005 0.00007 0.00003 0.00005 0.00002 -0.00002 0.00004 0.00000 0.00002 -0.00001 0.00010 0.00007 -0.00007 -0.00004 -0.00002 0.00001 3.16530 3.38389 6.97151 3.60656 3.16883 3.37866 6.96703 3.60853 2.42051 2.06260 2.42016 2.06450 1.97519 2.78872 1.97509 2.78619 2.65735 2.66251 2.66033 2.65800 2.07260 2.67251 2.06908 2.67479 2.07094 2.06905 1.87964 0.76853 1.76235 1.14144 1.71847 1.66172 1.87832 0.76770 1.76130 1.13935 1.71797 1.66556 1.23799 0.62717 1.86171 1.24044 0.62270 1.85989 1.95808 2.12386 2.20091 1.95970 2.12045 2.20258 2.05391 2.08314 2.14602 2.08081 2.05747 2.14461 2.03428 2.10326 2.14440 2.07116 2.10110 2.11041 2.07329 2.08264 2.12692 2.09693 2.09302 2.09323 3.01499 -0.01735 0.17618 -2.85617 -1.51567 1.73518 -0.38356 2.77419 -2.30326 0.85448 -1.15388 2.00386 3.02920 -0.00604 0.18262 -2.85263 -1.50687 1.74107 2.78853 -0.37854 0.87056 -2.29651 2.01829 -1.14879 3.07082 -0.09720 3.13766 -0.03036 3.07291 -0.09923 3.13754 -0.03460 -3.12519 0.06841 -0.00037 -3.08997 3.12804 -0.04783 0.00349 3.11081 3.11958 -0.07535 0.00480 3.09305 -3.12728 0.04178 -0.01216 -3.12629 -0.01088 3.13030 -3.11801 0.02317 0.01503 -3.12614 3.12844 -0.01274 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000050 0.007879 0.001249 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.193261e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 2 2 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 3 4 7 11 5 6 8 12 9 21 10 22 23 24 25 26 13 14 13 15 17 16 18 16 19 20 1.6749 1.7907 3.6892 1.9088 1.6767 1.7882 3.6868 1.9096 1.2809 1.0915 1.2807 1.0924 1.0452 1.4763 1.0452 1.4745 1.4062 1.4089 1.4078 1.4066 1.0968 1.4143 1.0949 1.4154 1.0959 1.0949 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 5 6 6 8 1 1 9 2 2 10 7 7 23 8 8 25 1 1 13 2 2 13 11 11 12 11 11 16 12 12 16 14 14 15 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 7 11 7 11 11 6 8 12 8 12 12 9 21 21 10 22 22 23 24 24 25 26 26 13 14 14 13 15 15 12 17 17 16 18 18 16 19 19 15 20 20 107.6913 44.0301 100.9772 65.4004 98.4656 95.2096 107.6219 43.9988 100.9235 65.2809 98.3969 95.3715 70.9493 35.9178 106.6662 71.0521 35.7025 106.5686 112.181 121.6651 126.1352 112.2866 121.5093 126.1769 117.6685 119.3586 122.9661 119.2334 117.8757 122.8738 116.5531 120.506 122.8697 118.6626 120.3924 120.9154 118.7936 119.3239 121.863 120.1456 119.9181 119.9363 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 11 11 3 3 4 4 7 7 5 5 6 6 12 12 5 5 6 6 8 8 1 1 21 21 2 2 22 22 1 1 14 14 1 1 13 13 2 2 15 15 2 2 13 13 11 11 18 18 12 12 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 9 21 9 21 9 21 13 14 13 14 13 14 10 22 10 22 10 22 13 15 13 15 13 15 23 24 23 24 25 26 25 26 12 17 12 17 16 18 16 18 11 17 11 17 16 19 16 19 15 20 15 20 14 20 14 172.7222 -0.9694 10.0784 -163.6132 -86.8621 99.4463 -21.9889 158.9325 -131.9774 48.944 -66.1216 114.7997 173.5325 -0.3837 10.4934 -163.4227 -86.2939 99.79 159.747 -21.7141 49.861 -131.6001 115.6131 -65.848 175.917 -5.565 179.775 -1.707 176.0669 -5.7191 179.7667 -2.0193 -179.0601 3.9203 -0.0172 -177.0368 179.2247 -2.7349 0.1973 178.2377 178.7357 -4.3217 0.2736 177.2162 -179.181 2.3946 -0.6991 -179.1235 -0.6246 179.3534 -178.6544 1.3236 0.8653 -179.1127 179.2478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21859999999987 AuxInfo=1/0/N:16,14,15,13,11,12,9,10,7,8,3,4,5,6,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:26SSO1O1O1O1NNNNC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s8;s1;s2;s11s12;s11;s12;s14s15;s13;s14;s15;s16;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.440526 0.000000 1.457798 5.407405 0.000000 1.458110 6.537732 2.520567 0.000000 6.553961 1.457890 6.615133 7.485047 0.000000 5.388293 1.457988 4.964912 6.577957 2.520583 0.000000 1.723178 5.963178 2.591524 2.608180 7.188445 6.035548 0.000000 5.964630 1.723244 6.048725 7.179324 2.591529 2.608028 5.991829 0.000000 2.498154 7.214305 3.001184 2.983572 8.481483 7.127451 1.381295 7.236330 0.000000 7.176840 2.498336 7.086194 8.442116 3.001220 2.983519 7.193811 1.381376 8.370140 0.000000 1.746179 4.024212 2.606767 2.591787 4.992561 4.320504 2.670039 4.649196 3.898021 5.941663 0.000000 4.024010 1.746154 4.340077 4.975463 2.606862 2.591827 4.647139 2.670051 5.960635 3.898140 2.416012 0.000000 2.725707 2.726128 2.962670 3.841653 3.856277 2.944882 3.456762 3.458396 4.696055 4.671039 1.394885 1.394981 0.000000 2.726054 4.535917 3.856284 2.944985 5.187139 5.167826 3.457565 5.141834 4.670221 6.493473 1.394891 2.789764 2.416068 0.000000 4.535817 2.725847 5.187564 5.168065 2.962695 3.841624 5.140102 3.457470 6.491864 4.696745 2.789638 1.394951 2.416085 2.415812 0.000000 4.024112 4.024044 4.992854 4.320716 4.339699 4.975185 4.647594 4.648462 5.940139 5.961835 2.415952 2.416087 2.789876 1.394761 1.394809 0.000000 2.867699 2.869861 2.590764 4.178324 4.190771 2.577492 3.513879 3.517075 4.588037 4.542886 2.154079 2.155023 1.086544 3.400393 3.400984 3.876347 0.000000 2.891862 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171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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|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|V|V|V|V|V -88.34473 -88.34186 -18.76740 -18.76524 -18.76362 -18.76288 -14.06389 -14.05994 -14.04445 -14.04070 -9.97207 -9.97070 -9.96650 -9.96289 -9.96011 -9.95423 -7.94634 -7.94346 -5.96579 -5.96350 -5.96290 -5.96197 -5.96060 -5.95912 -1.10547 -1.10240 -0.97772 -0.97472 -0.96814 -0.96427 -0.85412 -0.79329 -0.77157 -0.74111 -0.73918 -0.65627 -0.65239 -0.59686 -0.58817 -0.57335 -0.52883 -0.51204 -0.50535 -0.49906 -0.47983 -0.47513 -0.47262 -0.45653 -0.45358 -0.43422 -0.41351 -0.40588 -0.39063 -0.37822 -0.36752 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-0.01136 0.00201 -0.00057 0.00470 0.00184 -0.00435 -0.10774 -0.00474 -0.05918 0.01856 0.01328 0.01416 -0.01772 0.00290 -0.00515 0.00288 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74092 1.22756 0.97503 1.00613 1.15927 0.37534 1.80046 1.80038 1.79830 0.20771 0.20748 0.20873 0.75989 0.75723 0.72618 0.41794 0.32402 0.41981 0.74092 1.22756 0.97503 1.00613 1.15888 0.37649 1.80035 1.80022 1.79857 0.20787 0.20736 0.20870 0.75601 0.75824 0.72905 0.43655 0.32395 0.40009 1.13255 0.85904 0.95749 1.01852 1.22095 1.08523 1.09687 0.45721 0.36152 0.35665 1.13259 0.85898 0.96401 1.02315 1.10837 1.07036 1.21215 0.35894 0.35003 0.43597 1.13255 0.85905 0.95671 1.01727 1.09805 1.08327 1.22334 0.36447 0.36491 0.45414 1.13259 0.85897 0.96470 1.02416 1.23510 1.09388 1.06050 0.44807 0.34895 0.34081 1.15942 0.83078 0.84391 0.81530 0.89856 1.10239 1.03876 0.12141 0.33892 0.35164 1.15943 0.83078 0.84392 0.81596 1.06641 1.04935 0.92329 0.33102 0.28002 0.20197 1.15946 0.83085 0.86238 0.79557 0.99111 1.02812 1.02072 0.28165 0.26606 0.21654 1.15946 0.83084 0.86260 0.79585 0.85770 1.02926 1.15255 0.09014 0.26133 0.41085 1.17422 0.81384 0.74763 0.53610 0.89068 0.92426 0.85963 -0.09116 0.03344 0.19464 1.17422 0.81384 0.74712 0.53531 0.88853 0.92563 0.86120 -0.05922 -0.03391 0.23105 1.17435 0.81390 0.75308 0.56132 0.90459 0.96188 0.75959 -0.11020 0.26307 0.17498 1.17439 0.81398 0.76097 0.54430 0.97229 0.90037 0.74294 0.12170 0.03688 0.16223 1.17438 0.81398 0.75832 0.53996 0.96738 0.90036 0.75265 0.13097 0.01616 0.19162 1.17437 0.81410 0.75813 0.51184 0.91389 0.93422 0.77908 -0.09525 0.16193 0.21850 0.50493 0.17266 0.51047 0.19292 0.51253 0.19903 0.51614 0.22516 0.49714 0.19928 0.49766 0.20241 0.50570 0.19643 0.51101 0.20933 0.50577 0.19655 0.51128 0.21065 2.3908 0.4994 9.5501 9.8575 -125.6495 -99.0898 -108.0503 11.4767 9.1861 -10.0458 -14.7197 11.8401 2.8796 11.4767 9.1861 -10.0458 111.3713 40.1891 33.6142 -46.3151 -50.6615 129.3265 16.1458 -0.9805 43.4738 5.2417 -5232.1217 -985.6430 -510.5712 58.6351 200.4818 98.0944 -16.0917 16.8964 -54.0481 -932.3037 -803.6607 -249.9611 -151.6193 -22.1659 -4.6401 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 0 256.21859999999987 AuxInfo=1/0/N:16,14,15,13,11,12,4,3,6,5,1,2;7,9;8,10/E:(2,3)(5,6)(7,9)(8,10)(11,12);2*(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,10.1,11.3,12.3;2*1.2,2.2/rA:26S3S3O1OO1ON2N2N2N2C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s2;s2;;;s7;s8;s1;s2;s11s12;s11;s12;s14s15;s13;s14;s15;s16;s7;s8;s9;s4;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.705755 0.000000 1.674944 5.462721 0.000000 1.790726 6.731177 2.799122 0.000000 6.875136 1.676720 6.807808 7.627058 0.000000 5.664746 1.788152 4.967361 6.541029 2.797180 0.000000 3.689206 6.429803 2.744134 3.364048 7.403638 5.365114 0.000000 7.672468 3.686825 7.382669 7.918741 2.740492 3.358052 6.924498 0.000000 3.487994 6.795167 3.144744 2.571793 7.611881 5.963908 1.280919 7.109000 0.000000 7.013067 3.488052 6.498810 7.298168 3.145000 2.569630 5.897154 1.280707 6.240373 0.000000 1.908815 4.167155 2.768864 2.802979 5.132565 4.480555 4.304956 6.131403 4.085536 5.683068 0.000000 4.151907 1.909589 4.345868 5.047596 2.769732 2.800231 5.479359 4.307823 5.554861 4.084699 2.393570 0.000000 2.848504 2.872976 2.959010 3.952492 4.063323 3.163228 4.442531 5.247662 4.574560 4.732302 1.406239 1.407753 0.000000 2.874962 4.712393 4.061680 3.160024 5.282924 5.304292 5.234669 6.264589 4.722204 6.072084 1.408860 2.803229 2.473561 0.000000 4.709552 2.852514 5.289452 5.295638 2.962442 3.949144 6.260126 4.445985 6.069013 4.571336 2.800927 1.406611 2.471831 2.452377 0.000000 4.192326 4.178818 5.164955 4.486225 4.353511 5.075505 6.141545 5.488145 5.689463 5.566090 2.428289 2.428937 2.853084 1.414299 1.415388 0.000000 2.946562 3.030133 2.457286 4.233424 4.474919 2.875995 4.088440 5.543070 4.514229 4.819694 2.178591 2.204676 1.096769 3.460030 3.474430 3.948840 0.000000 2.987130 5.807102 4.432967 2.834292 6.332784 6.340916 5.504843 7.173293 4.785691 6.987781 2.178196 3.897739 3.457367 1.094905 3.450024 2.188661 4.350753 0.000000 5.804779 2.929715 6.328639 6.344140 2.445474 4.217786 7.162717 4.095204 6.988466 4.513025 3.896255 2.165507 3.449655 3.457025 1.095893 2.200441 4.363235 4.374137 0.000000 5.052956 5.031546 6.153719 5.114413 4.919238 6.008545 6.991673 5.947169 6.404988 6.207484 3.424070 3.424108 3.947949 2.178004 2.179180 1.094892 5.043528 2.523033 2.540382 0.000000 2.877418 5.905982 1.684625 3.050284 7.058909 4.981905 1.091459 6.986149 1.906295 5.974632 3.646238 4.930782 3.740184 4.763330 5.829219 5.747367 3.267058 5.102843 6.791691 6.680097 0.000000 7.393104 2.871362 7.209694 7.824074 1.678489 3.039780 7.165281 1.092449 7.343599 1.905677 5.727548 3.647520 4.770978 5.830436 3.745668 4.940237 5.140342 6.802630 3.272238 5.414299 7.066602 0.000000 4.477980 7.455338 4.183005 3.341398 8.113664 6.544506 1.934988 7.278411 1.045228 6.438906 4.944155 6.264989 5.421600 5.412459 6.670568 6.269806 5.415189 5.412961 7.513677 6.881882 2.829922 7.645805 0.000000 2.396354 6.664608 2.763193 1.104848 7.518855 6.205310 2.409462 7.461344 1.476276 6.744250 3.188359 5.130902 4.070492 3.676617 5.485161 4.848111 4.225037 3.542293 6.489574 5.518155 2.378536 7.506978 2.256488 0.000000 7.435120 4.478169 6.823992 7.540643 4.183053 3.340544 5.793691 1.935951 6.153013 1.045186 6.269756 4.942837 5.423912 6.674634 5.416599 6.274446 5.442576 7.510946 5.415212 6.886583 6.048364 2.830468 6.200709 6.856843 0.000000 6.096400 2.397072 5.460651 6.695450 2.764441 1.104985 5.353424 2.405891 5.859147 1.474512 4.840653 3.185560 3.682173 5.489470 4.065840 5.150510 3.578480 6.484542 4.215293 5.981875 5.186802 2.372528 6.281166 6.241103 2.255218 0.000000 0.5704134 0.2313828 0.2016366 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= 192 193 193 193 193 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38590 LenC2= 6681 LenP2D= 20795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.20D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1548.15227532795 -1547.78296565715 0.369309670794 -1548.67943709259 -0.896471435432 -1548.75729941196 -0.077862319376 -1548.98357813925 -0.226278727288 -1549.00037521301 -0.016797073759 -1549.00608786381 -0.005712650797 -1549.00669791411 -0.000610050307 -1549.00670665705 -0.000008742932 -1549.00671340269 -0.000006745649 -1549.00671667401 -0.000003271320 -1549.00671631772 0.000000356291 -1549.00671693226 -0.000000614541 -1549.00671702110 -0.000000088839 -1549.00671705572 -0.000000034614 -1549.00671705637 -0.000000000659 -1549.00671705660 -0.000000000228 -1549.00671705659 0.000000000008 -1549.00671705662 -0.000000000024 -1549.00671706 19 1.547021404453e+03 -6.585327681326e+03 2.023097231431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329653. IVT= 136594 IEndB= 136594 NGot= 4160749568 MDV= 3974242504 LenX= 3974242504 LenY= 3974203647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.40629838e-01 1.96466186e-01 3.75730538e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.057618153 0.022282934 0.080847062 -0.073031593 -0.000301053 0.071543036 0.026268295 -0.128614559 -0.116029449 -0.114749946 0.110242540 -0.023910997 0.126185866 0.119798513 -0.025308722 -0.024576896 -0.117626529 -0.106648364 0.021671593 0.004999193 0.046903645 -0.028514715 -0.006572367 0.043121760 -0.033174759 -0.033929178 0.009845713 0.041155073 -0.020784211 0.014819309 0.047779650 0.022149517 0.012325245 -0.044326985 0.025363660 0.013628229 -0.000955698 -0.015064872 -0.002081255 -0.010601006 0.008725582 0.004612042 0.010934721 0.006006009 0.004582896 -0.001195794 0.005748565 0.000704433 0.001082913 -0.006143510 -0.005713285 -0.007596139 -0.000182443 -0.001193840 0.007485122 0.001142744 -0.001893456 -0.000204340 0.004843516 0.001666940 0.021947993 0.007978122 -0.005003677 -0.015962310 0.017584302 -0.001343169 -0.017967765 0.007738282 0.009548047 -0.012765002 -0.015435363 -0.015051683 -0.000046954 -0.021811751 -0.001212874 0.023540522 0.001862358 -0.008757587 0.128614559 0.044457647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1549.32009002900 -1549.32014044538 -0.000050416374 -1549.32010634140 0.000034103974 -1549.32014386948 -0.000037528073 -1549.32014516828 -0.000001298805 -1549.32025341411 -0.000108245831 -1549.32025342508 -0.000000010965 -1549.32025315110 0.000000273975 -1549.32025362341 -0.000000472306 -1549.32025365290 -0.000000029497 -1549.32025365451 -0.000000001601 -1549.32025365461 -0.000000000100 -1549.32025365469 -0.000000000088 -1549.32025365472 -0.000000000025 -1549.32025365 14 1.543877886462e+03 -6.347917389173e+03 1.908734579097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329653. IVT= 136594 IEndB= 136594 NGot= 4160749568 MDV= 3974242504 LenX= 3974242504 LenY= 3974203647 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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 V V V V V -88.237559 -88.236426 -18.771355 -18.769817 -18.766060 -18.764982 -14.099308 -14.098351 -14.080221 -14.079254 -9.963564 -9.963015 -9.949029 -9.947402 -9.944497 -9.944010 -7.831235 -7.830064 -5.852269 -5.851105 -5.850379 -5.849201 -5.843603 -5.842430 -0.986265 -0.985464 -0.942064 -0.940815 -0.875042 -0.873678 -0.820278 -0.732291 -0.721064 -0.669895 -0.668993 -0.656937 -0.649227 -0.578002 -0.556573 -0.502518 -0.477939 -0.477449 -0.472561 -0.471123 -0.446199 -0.431292 -0.420517 -0.415872 -0.411001 -0.409425 -0.389837 -0.388477 -0.385447 -0.374592 -0.354480 -0.350215 -0.346634 -0.305451 -0.303350 -0.272352 -0.268903 -0.261108 -0.258545 -0.248515 -0.246969 -0.231414 -0.223418 -0.218065 -0.216513 -0.144251 -0.143406 -0.099210 -0.090848 -0.063029 -0.054822 -0.043238 -0.035782 -0.034173 -0.004294 0.048117 0.049698 0.066674 0.104766 0.118183 0.124210 0.137763 0.151128 0.151569 0.171631 0.175599 0.203771 0.211401 0.226548 0.246591 0.263349 0.270488 0.274086 0.290329 0.301716 0.304165 0.324839 0.334999 0.339209 0.358163 0.359508 0.368136 0.371758 0.374522 0.381758 0.389933 0.401514 0.414172 0.420234 0.421996 0.437579 0.443124 0.446332 0.452889 0.470321 0.477104 0.489887 0.495978 0.505961 0.517923 0.519841 0.538559 0.540568 0.562277 0.576311 0.579220 0.615779 0.626151 0.664976 0.680647 0.692747 0.702772 0.705659 0.721086 0.745807 0.756824 0.769140 0.774293 0.785995 0.796095 0.815078 0.825307 0.826033 0.882382 0.888092 0.894796 0.896887 0.908911 0.924638 0.935229 0.962392 0.972839 1.027928 1.050765 1.103907 1.120564 1.135516 1.166164 1.171782 1.224207 1.237612 1.252162 1.291744 1.395846 1.444644 1.467381 1.626465 1.629123 5.026518 5.035061 5.049722 5.063517 5.077309 5.095202 7.328707 7.411323 22.243736 22.515725 22.527325 22.619547 22.655174 22.748450 31.197657 31.198817 31.435793 31.437077 41.408456 41.412763 41.500794 41.502497 191.560561 191.661706 121.096984 121.096985 29.118129 29.118049 29.120155 29.120207 22.047719 22.047703 22.048244 22.048231 15.953780 15.953770 15.953995 15.955188 15.955859 15.955001 18.403199 18.403258 17.467017 17.467066 17.469666 17.469739 17.478995 17.479044 2.178251 2.178203 2.529973 2.533483 2.793596 2.793710 1.564018 1.900577 1.734512 1.901366 1.904965 2.569034 2.402779 1.598960 1.853780 1.285420 1.598003 1.769057 1.676140 1.694049 1.471253 1.805389 1.789634 1.446305 2.034341 2.005803 1.632814 1.616250 1.596061 1.980657 1.615490 1.530973 1.540642 2.331143 2.333381 1.622977 1.615934 1.838381 2.005668 2.254655 2.207693 2.298765 2.249552 2.185675 2.241648 2.082245 2.081777 2.150018 2.218916 2.335307 2.445751 2.552126 2.844887 2.711267 2.732349 1.391342 1.395060 1.771754 1.431442 1.257250 1.443631 1.829728 1.710858 1.744868 1.909281 1.976779 1.204906 1.484351 1.440057 1.398615 1.699518 2.314898 2.068622 1.521252 1.575767 1.629956 1.666969 1.708119 1.643922 1.803455 1.761885 1.939223 1.788725 2.097947 2.075398 1.876883 1.965562 2.204091 2.034873 2.311413 2.121360 1.967012 2.473952 2.317755 2.293269 2.355304 2.152271 2.388694 2.682410 2.541100 2.607086 2.469383 2.438917 2.427066 2.329638 3.455647 2.180327 2.148555 2.502725 2.792083 2.548659 2.524329 2.549519 2.644537 2.643644 2.525454 2.554691 2.693776 2.801612 2.664436 2.770358 2.766219 2.694118 2.838479 2.850655 2.970969 2.981677 2.910873 2.965742 3.001854 3.022156 3.004022 3.173232 3.200813 2.927767 2.875248 2.790047 3.173425 3.077359 2.931708 3.415579 3.348777 2.941455 3.591385 4.638499 3.999405 5.061519 5.053474 13.835787 13.835475 13.847066 13.839571 13.857381 13.850522 29.706410 29.769363 57.408024 57.408847 57.406532 57.396376 57.396455 57.384507 80.109259 80.109233 80.045681 80.045708 105.856324 105.855641 105.847944 105.847798 495.255604 495.367344 1.543877886462D+03 PT19481.400S 2017-06-24T17:35:31.000+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 S S O O O O N N N N C C C C C C H H H H H H H H H H 1.087629 1.088025 -0.546026 -0.514539 -0.553756 -0.507733 -0.501094 -0.502155 -0.452458 -0.450580 -0.083281 -0.083778 -0.256545 -0.230058 -0.245796 -0.170813 0.322414 0.296604 0.288436 0.258702 0.303580 0.299935 0.297878 0.279653 0.297682 0.278072 0.00000 -18.76498 -14.09931 -14.09835 -14.08022 -14.07925 -9.96356 -9.96301 -9.94903 -9.94740 -9.94450 -9.94401 -7.83124 -7.83006 -5.85227 -5.85111 -5.85038 -5.84920 -5.84360 -5.84243 -0.98626 -0.98546 -0.94206 -0.94081 -0.87504 -0.87368 -0.82028 -0.73229 -0.72106 -0.66989 -0.66899 -0.65694 -0.64923 -0.57800 -0.55657 -0.50252 -0.47794 -0.47745 -0.47256 -0.47112 -0.44620 -0.43129 -0.42052 -0.41587 -0.41100 -0.40942 -0.38984 -0.38848 -0.38545 -0.37459 -0.35448 -0.35022 -0.34663 -0.30545 -0.30335 -0.27235 -0.26890 -0.26111 -0.25855 -0.24852 -0.24697 -0.23141 -0.22342 -0.21807 -0.21651 -0.14425 -0.14341 -0.09921 -0.09085 -0.06303 -0.05482 -0.04324 -0.03578 -0.03417 -0.00429 0.04812 0.04970 0.06667 0.10477 0.11818 0.12421 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74129 1.22695 0.98279 1.00188 1.16779 0.79642 1.79687 1.79645 1.79305 0.21007 0.20978 0.21094 0.68915 0.68414 0.63169 0.45821 0.37122 0.42649 0.74129 1.22694 0.98282 1.00182 1.16814 0.79767 1.79309 1.79077 1.80246 0.21047 0.21114 0.20919 0.64093 0.60398 0.75940 0.33567 0.35381 0.56391 1.13278 0.85906 0.96779 1.00969 1.23230 0.90604 1.14382 0.53664 0.33404 0.51555 1.13262 0.85917 0.95800 0.96636 1.22519 1.16017 0.95621 0.55402 0.45979 0.35521 1.13278 0.85907 0.96711 1.00889 1.06562 1.15785 1.05976 0.44380 0.53086 0.41765 1.13263 0.85917 0.95847 0.96681 1.26175 0.89535 1.18430 0.57241 0.32679 0.46347 1.16019 0.83005 0.93026 0.87197 0.69684 1.12934 0.94788 0.21116 0.30531 0.05919 1.16019 0.83005 0.92993 0.87158 0.77958 0.92281 1.07227 0.18373 0.09262 0.30068 1.15984 0.83054 0.89434 0.82172 0.84156 1.10380 0.94757 0.29679 0.37166 0.13866 1.15984 0.83054 0.89434 0.82194 0.89099 0.93822 1.06390 0.24682 0.17866 0.38116 1.17449 0.81389 0.75128 0.60553 0.83581 0.86216 0.85962 0.00103 0.14138 0.13561 1.17449 0.81388 0.75014 0.61290 0.85275 0.85984 0.84483 -0.00482 0.13782 0.13791 1.17438 0.81399 0.75362 0.55371 0.88932 0.86534 0.86052 -0.12771 0.19411 0.23425 1.17441 0.81408 0.75771 0.53434 0.94818 0.82418 0.83303 0.10510 0.10573 0.10794 1.17441 0.81407 0.75711 0.54357 0.96298 0.82275 0.82066 0.13722 0.09226 0.09507 1.17443 0.81414 0.75865 0.52122 0.90227 0.84571 0.85157 -0.07303 0.19867 0.19708 0.49925 0.17583 0.50922 0.21565 0.50473 0.19838 0.51310 0.23991 0.46011 0.23433 0.45988 0.23709 0.49782 0.18474 0.41764 0.17498 0.49754 0.18392 0.41784 0.17426 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 S S O O O O N N N N C C C C C C H H H H H H H H H H 0.804817 0.806484 -0.637717 -0.626740 -0.643393 -0.621129 -0.142201 -0.143430 -0.406490 -0.406413 -0.180788 -0.179737 -0.211545 -0.204703 -0.220085 -0.190696 0.324922 0.275126 0.296889 0.246984 0.305562 0.303027 0.317443 0.407372 0.318544 0.407898 0.00000 -3.30148217e-01 1.19290537e-01 -1.54744390e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8392 0.3032 -3.9332 4.0331 -127.3498 -98.7920 -112.3266 -2.8129 3.8186 10.5248 -14.5271 14.0308 0.4962 -2.8129 3.8186 10.5248 -41.2590 -6.6984 -270.7437 4.8231 -39.8897 -106.6245 -12.8269 8.9697 -126.8045 -15.7232 -5082.0411 -1582.2799 -1250.1693 -47.6630 66.8050 -137.6048 -26.9010 92.0786 -6.4472 -933.2761 -1018.9684 -459.0698 48.7807 11.5647 14.6823 0 -1549.3202537 9.927E-9 5.339E-5 -10.8005097,10.4315734,0.3689363,-2.091354,2.8390034,7.8248963 C01 [X(C6H10N4O4S2)] -0.3301482 0.1192905 -1.5474439 @ 0.000092566 0.000035598 0.000093458 -0.000117597 -0.000101298 0.000072748 0.000013231 0.000007244 0.000052159 -0.000002552 0.000079635 -0.000095418 0.000052236 0.000026841 -0.000087059 0.000030225 0.000066228 0.000108044 -0.000076868 0.000018736 -0.000075922 -0.000000571 -0.000031460 -0.000013091 0.000051129 -0.000040962 0.000115937 0.000003064 -0.000049122 -0.000022831 -0.000168355 -0.000121457 0.000041699 0.000017771 0.000080053 -0.000035208 -0.000005678 0.000006899 -0.000007837 0.000080734 0.000044636 -0.000041276 0.000035380 -0.000034440 0.000034205 -0.000074286 0.000004863 -0.000012459 0.000011413 0.000004238 0.000002535 -0.000005582 -0.000002898 0.000001955 -0.000001619 0.000001299 -0.000011137 0.000007300 -0.000001662 -0.000003122 0.000065710 0.000006751 0.000028215 -0.000013318 -0.000019657 0.000017382 -0.000013653 0.000028650 0.000000020 -0.000004702 -0.000041189 -0.000083678 0.000020458 0.000031276 -0.000017586 0.000003565 0.000001199 -0.000061734 256.21859999999987 AuxInfo=1/0/N:16,14,15,13,11,12,4,3,6,5,1,2;7,9;8,10/E:(2,3)(5,6)(7,9)(8,10)(11,12);2*(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,10.1,11.3,12.3;2*1.2,2.2/rA:26S3S3O1OO1ON2N2N2N2C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s2;s2;;;s7;s8;s1;s2;s11s12;s11;s12;s14s15;s13;s14;s15;s16;s7;s8;s9;s4;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000078306 EM64L-G09RevD.01 24-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H10N4O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.21859999999987 0 1 AuxInfo=1/0/N:16,14,15,13,11,12,4,3,6,5,1,2;7,9;8,10/E:(2,3)(5,6)(7,9)(8,10)(11,12);2*(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,10.1,11.3,12.3;2*1.2,2.2/rA:26S3S3O1OO1ON2N2N2N2C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s2;s2;;;s7;s8;s1;s2;s11s12;s11;s12;s14s15;s13;s14;s15;s16;s7;s8;s9;s4;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4753.inp" -scrdir="/scratch/" chk=000078306-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 000078306 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 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000329 0.000087 0.089152 0.033776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.159318e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1345.9847039927 196 448 196 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21859999999987 AuxInfo=1/0/N:16,14,15,13,11,12,4,3,6,5,1,2;7,9;8,10/E:(2,3)(5,6)(7,9)(8,10)(11,12);2*(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,10.1,11.3,12.3;2*1.2,2.2/rA:26S3S3O1OO1ON2N2N2N2C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s2;s2;;;s7;s8;s1;s2;s11s12;s11;s12;s14s15;s13;s14;s15;s16;s7;s8;s9;s4;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.705756 0.000000 1.674944 5.462721 0.000000 1.790727 6.731178 2.799121 0.000000 6.875136 1.676720 6.807807 7.627058 0.000000 5.664746 1.788152 4.967361 6.541030 2.797180 0.000000 3.689206 6.429803 2.744134 3.364048 7.403638 5.365114 0.000000 7.672468 3.686824 7.382668 7.918741 2.740492 3.358051 6.924498 0.000000 3.487994 6.795167 3.144743 2.571793 7.611882 5.963908 1.280919 7.109000 0.000000 7.013068 3.488051 6.498810 7.298168 3.145000 2.569630 5.897154 1.280706 6.240373 0.000000 1.908816 4.167155 2.768863 2.802979 5.132565 4.480555 4.304956 6.131402 4.085536 5.683067 0.000000 4.151907 1.909589 4.345867 5.047596 2.769732 2.800231 5.479359 4.307823 5.554862 4.084699 2.393570 0.000000 2.848504 2.872976 2.959009 3.952492 4.063323 3.163229 4.442531 5.247662 4.574560 4.732302 1.406238 1.407753 0.000000 2.874962 4.712392 4.061679 3.160025 5.282923 5.304292 5.234669 6.264588 4.722205 6.072083 1.408860 2.803228 2.473560 0.000000 4.709553 2.852514 5.289452 5.295639 2.962442 3.949144 6.260127 4.445985 6.069014 4.571336 2.800927 1.406612 2.471831 2.452377 0.000000 4.192327 4.178817 5.164954 4.486226 4.353510 5.075504 6.141545 5.488145 5.689463 5.566090 2.428289 2.428937 2.853084 1.414299 1.415388 0.000000 2.946562 3.030133 2.457285 4.233424 4.474919 2.875996 4.088440 5.543070 4.514230 4.819694 2.178592 2.204676 1.096769 3.460030 3.474430 3.948840 0.000000 2.987130 5.807102 4.432966 2.834293 6.332783 6.340916 5.504843 7.173292 4.785691 6.987780 2.178196 3.897739 3.457367 1.094906 3.450024 2.188661 4.350753 0.000000 5.804779 2.929715 6.328638 6.344141 2.445474 4.217786 7.162717 4.095204 6.988466 4.513025 3.896254 2.165507 3.449655 3.457024 1.095892 2.200440 4.363235 4.374136 0.000000 5.052956 5.031546 6.153718 5.114413 4.919238 6.008545 6.991673 5.947169 6.404988 6.207484 3.424070 3.424109 3.947949 2.178004 2.179180 1.094893 5.043529 2.523033 2.540382 0.000000 2.877418 5.905982 1.684625 3.050283 7.058909 4.981905 1.091459 6.986149 1.906294 5.974632 3.646237 4.930782 3.740184 4.763330 5.829219 5.747367 3.267058 5.102842 6.791691 6.680097 0.000000 7.393104 2.871362 7.209693 7.824074 1.678490 3.039779 7.165281 1.092449 7.343599 1.905677 5.727547 3.647520 4.770978 5.830435 3.745668 4.940236 5.140342 6.802629 3.272237 5.414299 7.066601 0.000000 4.477980 7.455338 4.183005 3.341398 8.113664 6.544506 1.934988 7.278411 1.045228 6.438906 4.944154 6.264989 5.421599 5.412459 6.670568 6.269806 5.415189 5.412961 7.513677 6.881881 2.829921 7.645805 0.000000 2.396355 6.664608 2.763193 1.104848 7.518855 6.205310 2.409462 7.461344 1.476276 6.744249 3.188360 5.130902 4.070492 3.676617 5.485162 4.848111 4.225038 3.542293 6.489574 5.518155 2.378535 7.506977 2.256487 0.000000 7.435120 4.478168 6.823991 7.540643 4.183054 3.340544 5.793691 1.935951 6.153014 1.045186 6.269756 4.942838 5.423913 6.674634 5.416600 6.274447 5.442577 7.510946 5.415212 6.886584 6.048364 2.830468 6.200710 6.856844 0.000000 6.096401 2.397072 5.460650 6.695450 2.764441 1.104985 5.353424 2.405890 5.859147 1.474512 4.840653 3.185561 3.682173 5.489469 4.065840 5.150510 3.578480 6.484542 4.215293 5.981875 5.186803 2.372528 6.281166 6.241103 2.255218 0.000000 C6H10N4O4S2 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 0 256.21859999999987 AuxInfo=1/0/N:16,14,15,13,11,12,4,3,6,5,1,2;7,9;8,10/E:(2,3)(5,6)(7,9)(8,10)(11,12);2*(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,10.1,11.3,12.3;2*1.2,2.2/rA:26S3S3O1OO1ON2N2N2N2C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s2;s2;;;s7;s8;s1;s2;s11s12;s11;s12;s14s15;s13;s14;s15;s16;s7;s8;s9;s4;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5704134 0.2313828 0.2016366 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= 7750 NPrTT= 38590 LenC2= 6681 LenP2D= 20795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.20D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1548.64415109009 -1548.53261290129 0.111538188793 -1544.75710169920 3.775511202088 -1548.60010114724 -3.842999448036 -1549.25397193983 -0.653870792594 -1549.16741309996 0.086558839872 -1549.28549897224 -0.118085872283 -1549.31485039704 -0.029351424795 -1549.31716853222 -0.002318135176 -1549.31920336082 -0.002034828603 -1549.31957128070 -0.000367919883 -1549.31986583119 -0.000294550491 -1549.32019399362 -0.000328162426 -1549.32023449289 -0.000040499275 -1549.32024355950 -0.000009066604 -1549.32022861178 0.000014947715 -1549.32022772502 0.000000886763 -1549.32022885799 -0.000001132970 -1549.32022882801 0.000000029979 -1549.32022897644 -0.000000148431 -1549.32022898769 -0.000000011252 -1549.32022898797 -0.000000000276 -1549.32022898814 -0.000000000172 -1549.32022898820 -0.000000000056 -1549.32022898822 -0.000000000019 -1549.32022899 25 1.543878093664e+03 -6.347918132008e+03 1.908735105363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200984. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.08D-14 1.23D-09 XBig12= 3.99D+02 5.28D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.08D-14 1.23D-09 XBig12= 2.75D+02 3.59D+00. 78 vectors produced by pass 2 Test12= 1.08D-14 1.23D-09 XBig12= 1.10D+00 1.34D-01. 78 vectors produced by pass 3 Test12= 1.08D-14 1.23D-09 XBig12= 9.37D-04 2.94D-03. 71 vectors produced by pass 4 Test12= 1.08D-14 1.23D-09 XBig12= 3.99D-07 4.76D-05. 13 vectors produced by pass 5 Test12= 1.08D-14 1.23D-09 XBig12= 2.76D-11 5.06D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.23D-09 XBig12= 3.80D-15 7.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 399 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.314 -2.438 154.558 2.042 -14.948 132.807 359.946 -18.847 311.625 8.276 -96.153 332.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1365.200S 2017-06-24T17:43:03.000+02:00 -88.23755 -88.23640 -18.77135 -18.76981 -18.76604 -18.76497 -14.09932 -14.09836 -14.08023 -14.07926 -9.96355 -9.96302 -9.94903 -9.94740 -9.94449 -9.94401 -7.83123 -7.83004 -5.85227 -5.85108 -5.85037 -5.84918 -5.84360 -5.84241 -0.98627 -0.98547 -0.94206 -0.94081 -0.87504 -0.87367 -0.82028 -0.73229 -0.72106 -0.66990 -0.66899 -0.65693 -0.64922 -0.57800 -0.55657 -0.50252 -0.47794 -0.47745 -0.47256 -0.47112 -0.44620 -0.43129 -0.42051 -0.41587 -0.41100 -0.40942 -0.38984 -0.38848 -0.38545 -0.37459 -0.35448 -0.35021 -0.34663 -0.30545 -0.30335 -0.27235 -0.26890 -0.26110 -0.25854 -0.24851 -0.24696 -0.23141 -0.22342 -0.21806 -0.21651 -0.14426 -0.14341 -0.09921 -0.09085 -0.06303 -0.05482 -0.04323 -0.03578 -0.03417 -0.00429 0.04812 0.04969 0.06666 0.10477 0.11818 0.12421 0.13778 0.15113 0.15157 0.17163 0.17560 0.20377 0.21142 0.22655 0.24667 0.26336 0.27049 0.27410 0.29037 0.30175 0.30411 0.32484 0.33497 0.33920 0.35814 0.35951 0.36813 0.37176 0.37453 0.38177 0.38993 0.40151 0.41417 0.42023 0.42199 0.43753 0.44311 0.44633 0.45289 0.47033 0.47710 0.48988 0.49597 0.50596 0.51792 0.51984 0.53856 0.54056 0.56228 0.57632 0.57921 0.61579 0.62616 0.66503 0.68065 0.69276 0.70278 0.70563 0.72108 0.74582 0.75682 0.76913 0.77429 0.78599 0.79609 0.81508 0.82531 0.82603 0.88239 0.88810 0.89480 0.89690 0.90891 0.92464 0.93523 0.96239 0.97285 1.02797 1.05079 1.10392 1.12058 1.13551 1.16616 1.17178 1.22420 1.23761 1.25216 1.29174 1.39584 1.44465 1.46737 1.62646 1.62915 5.02654 5.03506 5.04973 5.06351 5.07731 5.09520 7.32870 7.41132 22.24374 22.51573 22.52733 22.61955 22.65518 22.74845 31.19765 31.19881 31.43579 31.43707 41.40847 41.41277 41.50080 41.50251 191.56057 191.66172 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 S S O O O O N N N N C C C C C C H H H H H H H H H H 0.804760 0.806660 -0.637729 -0.626757 -0.643412 -0.621162 -0.142198 -0.143422 -0.406523 -0.406437 -0.180601 -0.180001 -0.211515 -0.204786 -0.219924 -0.190771 0.324940 0.275143 0.296824 0.247024 0.305578 0.303007 0.317452 0.407396 0.318550 0.407902 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 16 S S O O O O N N N N C C C C C C 0.804760 0.806660 -0.637729 -0.219361 -0.643412 -0.213260 0.163380 0.159585 -0.089072 -0.087886 -0.180601 -0.180001 0.113426 0.070357 0.076900 0.056253 0.00000 -3.09803604e-01 1.05444856e-01 1.55268407e+00 1.85313726e+02 -2.43756947e+00 1.54558489e+02 2.04184583e+00 -1.49477825e+01 1.32806549e+02 -8.5077 -0.0018 -0.0016 0.0013 3.5831 5.1813 10.2264 20.6081 30.1686 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5055 20.5121 30.1585 39.1145 89.8797 110.9768 125.6426 135.6238 149.8890 179.5165 203.9434 221.1445 224.9083 231.7839 246.1844 252.2145 291.5641 339.3328 348.3418 351.5361 375.6238 382.4347 390.3694 414.3770 461.4120 504.7307 510.0268 555.0919 620.3597 623.4679 631.1902 690.6338 692.3725 769.7931 773.0793 801.9770 918.0969 933.7447 971.9141 995.5323 1042.0276 1054.6187 1087.9659 1092.6936 1094.8990 1170.4748 1264.5788 1302.3599 1302.8899 1317.8607 1319.3781 1385.2297 1398.0877 1433.4901 1478.7354 1480.6141 1557.6615 1558.4414 1569.7238 1584.7296 1607.7706 1609.6418 1911.3349 1927.9402 2611.5047 2626.4833 3136.7984 3140.1229 3151.8844 3167.9286 3239.5870 3240.7790 8.0939 7.2474 8.1260 6.1505 7.3690 6.0356 4.7724 6.2214 6.1230 8.8698 9.8066 9.5340 10.1460 7.0093 6.6005 6.1690 9.5571 6.2302 10.0505 8.0034 3.8843 4.3121 7.7404 5.0202 3.8653 1.1906 1.2491 6.3841 10.7082 12.8056 8.1565 2.7358 7.2043 17.2995 15.1608 1.3840 1.3584 1.3481 6.5180 1.3584 6.6562 1.6864 1.5586 1.0938 1.0948 1.0916 1.2751 1.1215 1.1220 1.0687 1.0665 9.3056 2.6191 2.0963 2.9646 2.9415 1.4258 1.4263 6.4269 7.1922 1.2030 1.2051 1.0824 1.0812 1.0797 1.0796 1.0918 1.0870 1.0918 1.0993 1.0755 1.0755 0.0004 0.0018 0.0044 0.0055 0.0351 0.0438 0.0444 0.0674 0.0810 0.1684 0.2403 0.2747 0.3024 0.2219 0.2357 0.2312 0.4787 0.4227 0.7185 0.5827 0.3229 0.3716 0.6950 0.5079 0.4849 0.1787 0.1914 1.1590 2.4280 2.9328 1.9146 0.7688 2.0348 6.0399 5.3385 0.5245 0.6746 0.6925 3.6276 0.7932 4.2583 1.1051 1.0870 0.7694 0.7733 0.8811 1.2014 1.1207 1.1222 1.0936 1.0939 10.5205 3.0163 2.5380 3.8194 3.7993 2.0382 2.0410 9.3303 10.6420 1.8321 1.8396 2.3298 2.3678 4.3385 4.3879 6.3296 6.3152 6.3905 6.4999 6.6500 6.6553 0.3710 0.1730 3.1952 1.3160 3.5134 0.3366 4.3071 2.0927 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