Gaussian 09 GINC-KIMIK2124 CBGUSER 000029388 EM64L-G09RevD.01 3-May-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 604.8421100000003 0 1 AuxInfo=1/0/N:17,10,12,13,11,15,18,19,20,14,16,2,3,1,9,8,4,6,5,7/E:(3,4)(8,9)(17,19)(18,20)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,20.1/rA:31IIIOOO1O1NNCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s8;s10;s8;s8;s1s11;s2s11;s9s14;s15;s3s16s17;s4s6s12;s5s7s13;s10;s10;s12;s12;s13;s13;s17;s9;s9;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8739.inp" -scrdir="/scratch/" chk=000029388.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 000029388 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 31 127 127 127 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 16 17 17 14 15 18 19 30 20 31 19 20 10 12 13 16 28 29 11 21 22 14 15 19 23 24 20 25 26 16 17 18 18 27 2.1235 2.0969 2.0995 1.3574 0.981 1.3573 0.9809 1.2245 1.2245 1.4625 1.4626 1.4624 1.4169 1.0112 1.0114 1.5056 1.0982 1.0881 1.392 1.3921 1.5037 1.095 1.0981 1.5037 1.0957 1.0975 1.3949 1.3947 1.3949 1.395 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 19 20 10 10 12 16 16 28 8 8 8 11 11 21 10 10 14 8 8 8 19 19 23 8 8 8 20 20 25 1 1 11 2 2 11 9 9 14 15 15 18 3 3 16 4 4 6 5 5 7 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 30 31 12 13 13 28 29 29 11 21 22 21 22 22 14 15 15 19 23 24 23 24 24 20 25 26 25 26 26 11 16 16 11 17 17 14 18 18 18 27 27 16 17 17 6 12 12 7 13 13 111.887 111.8799 110.4564 110.4544 110.4629 119.8692 119.8948 120.2359 111.8747 111.9167 106.7477 105.3306 115.2251 105.6691 120.2282 119.3514 120.4205 108.6553 114.6294 111.2107 105.989 109.2019 106.9346 108.6626 113.5119 111.8716 105.4116 109.8371 107.3234 120.0759 120.1396 119.7845 122.6298 117.5799 119.7903 120.3393 119.6624 119.9983 120.0017 119.9879 120.0104 122.5344 117.4609 120.0048 123.2064 112.9456 123.8192 123.2142 112.9458 123.8116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 30 30 31 31 12 12 12 13 13 13 10 10 10 13 13 13 10 10 10 12 12 12 28 28 29 29 8 8 21 21 22 22 10 10 15 15 10 10 14 14 8 8 23 23 24 24 8 8 25 25 26 26 1 1 11 11 2 2 11 11 9 9 14 14 15 15 27 27 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 20 20 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 11 11 11 11 11 11 14 14 14 14 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 12 7 13 11 21 22 11 21 22 19 23 24 19 23 24 20 25 26 20 25 26 14 18 14 18 14 15 14 15 14 15 1 16 1 16 2 17 2 17 4 6 4 6 4 6 5 7 5 7 5 7 9 18 9 18 18 27 18 27 3 17 3 17 3 16 3 16 0.7887 178.9042 0.7951 178.9231 -59.9901 -177.9353 66.9084 177.5053 59.56 -55.5963 179.9952 61.6616 -59.7806 -57.5051 -175.8387 62.7191 -60.0011 -176.9272 61.4346 177.498 60.572 -61.0662 0.0377 -179.9627 179.9439 -0.0565 135.0121 -45.0086 -103.1767 76.8026 12.8453 -167.1755 -0.004 179.996 -179.9831 0.017 0.0135 -179.9937 179.9927 -0.0145 121.7382 -60.1598 -114.5996 63.5025 0.2757 178.3778 121.7413 -60.1437 -116.2604 61.8546 -0.9323 177.1828 -0.01 179.9905 179.99 -0.0096 179.9977 0.0136 0.0046 -179.9796 -0.0008 -179.9998 179.9988 -0.0002 -179.9963 0.0027 -0.0121 179.9869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 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 31 31 31 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= 9730 NPrTT= 48303 LenC2= 8890 LenP2D= 28883. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 3.72D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00149 0.00478 0.01022 0.01081 0.01341 0.01455 0.01468 0.01646 0.01795 0.01950 0.02094 0.02132 0.02153 0.02165 0.02191 0.02211 0.02299 0.02392 0.02910 0.03740 0.04186 0.04900 0.05017 0.05805 0.06231 0.06590 0.06667 0.09859 0.10332 0.10589 0.13051 0.13524 0.13722 0.13965 0.14165 0.14426 0.15935 0.15987 0.15999 0.16044 0.16346 0.18256 0.19574 0.21362 0.22381 0.22976 0.23529 0.24153 0.24825 0.24933 0.24989 0.25054 0.25531 0.26161 0.27114 0.29487 0.30959 0.32273 0.32704 0.33553 0.33667 0.33951 0.34182 0.34325 0.34673 0.35026 0.36384 0.37380 0.37993 0.39311 0.41429 0.42255 0.43764 0.44437 0.45733 0.45766 0.45977 0.48180 0.49841 0.51266 0.51327 0.52416 0.52851 0.68040 0.91111 0.92864 RFO step: Lambda=-1.57616121D-07. 1 2 3 0.00171217 0.00000272 0.00000000 0.00000098 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 4.12246 4.06340 4.07733 2.65134 1.88133 2.65557 1.88099 2.35869 2.35708 2.82720 2.77657 2.78113 2.60969 1.92342 1.92425 2.87407 2.08779 2.10466 2.68940 2.69360 2.88185 2.08376 2.11812 2.87545 2.08582 2.11988 2.71378 2.66694 2.70389 2.64922 2.06317 1.90733 1.90329 2.00705 1.96973 1.96046 2.10715 2.09306 2.08295 1.98501 1.85400 1.93882 1.89874 1.90581 1.87756 2.13718 2.11013 2.03553 1.98267 1.90756 1.99338 1.86458 1.86128 1.84524 2.01128 1.89724 1.97101 1.85137 1.85866 1.86548 2.09785 2.01913 2.16615 2.13212 2.03169 2.11931 2.14478 2.11910 2.01930 2.09546 2.09472 2.09298 2.09255 2.06007 2.13056 2.13132 1.90655 2.24501 2.12815 1.89801 2.25695 0.00191 -3.11573 -0.01451 3.13915 -0.80079 -2.88872 1.35770 -3.08098 1.11428 -0.92248 2.80924 0.72893 -1.33373 -1.18929 3.01359 0.95093 -1.07975 3.12881 1.06173 2.90002 0.82540 -1.24168 0.00522 -3.13799 3.13984 -0.00337 1.86830 -1.30244 -2.35253 0.75992 -0.30802 2.80443 -0.04030 3.11293 3.12927 -0.00069 0.00615 -3.12316 3.12023 -0.00907 -2.94479 0.22277 -0.84010 2.32747 1.12695 -1.98867 -3.04971 0.10512 -0.94979 2.20503 1.03312 -2.09524 0.01787 -3.12219 -3.13488 0.00824 -3.11914 0.01413 0.01084 -3.13908 -0.00320 3.13656 3.13689 -0.00654 3.13721 -0.00258 0.00393 -3.13586 0.00001 0.00001 0.00000 0.00005 0.00000 0.00006 0.00002 -0.00006 -0.00004 0.00006 0.00006 0.00006 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00002 -0.00003 0.00003 -0.00001 -0.00005 0.00005 -0.00006 0.00002 0.00006 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00001 0.00004 0.00001 0.00001 -0.00001 0.00003 -0.00006 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00004 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00004 0.00004 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00003 0.00002 0.00002 0.00000 0.00008 -0.00001 0.00002 -0.00003 0.00010 0.00004 0.00006 0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00002 0.00008 -0.00009 0.00002 -0.00002 0.00001 -0.00004 0.00002 0.00004 -0.00002 -0.00003 0.00001 0.00000 -0.00006 -0.00010 -0.00017 -0.00004 -0.00005 0.00001 -0.00001 0.00000 -0.00006 0.00003 0.00001 -0.00006 0.00008 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00006 0.00003 -0.00003 0.00008 -0.00001 0.00002 -0.00005 -0.00002 0.00004 -0.00002 0.00004 0.00001 -0.00004 0.00003 0.00003 0.00000 -0.00003 0.00006 -0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00009 0.00005 -0.00014 -0.00023 0.00025 0.00022 -0.00082 -0.00073 -0.00075 -0.00054 -0.00045 -0.00048 0.00033 0.00042 0.00045 0.00006 0.00015 0.00019 -0.00087 -0.00090 -0.00090 -0.00055 -0.00057 -0.00057 -0.00006 -0.00001 0.00006 0.00011 0.00021 0.00042 0.00017 0.00038 0.00018 0.00040 0.00008 0.00006 -0.00012 -0.00015 0.00001 -0.00015 0.00021 0.00005 0.00148 0.00138 0.00137 0.00127 0.00138 0.00128 0.00088 0.00085 0.00086 0.00083 0.00091 0.00087 0.00017 0.00012 0.00019 0.00015 -0.00012 -0.00010 0.00004 0.00005 -0.00014 -0.00010 -0.00009 -0.00005 0.00000 -0.00004 -0.00001 -0.00005 0.00007 0.00004 -0.00002 0.00007 0.00001 0.00009 0.00005 -0.00005 -0.00005 0.00005 0.00022 0.00019 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00005 -0.00005 0.00006 0.00000 -0.00012 0.00015 -0.00017 0.00006 0.00007 0.00000 0.00002 0.00003 0.00000 -0.00012 0.00009 -0.00060 -0.00008 -0.00013 0.00002 -0.00004 0.00002 -0.00019 0.00000 0.00011 0.00005 0.00004 0.00000 0.00003 -0.00009 0.00006 0.00010 -0.00007 -0.00018 -0.00006 0.00007 0.00015 0.00001 -0.00016 -0.00016 0.00016 -0.00013 0.00033 0.00004 0.00000 -0.00004 0.00009 -0.00007 -0.00002 0.00003 -0.00004 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00004 -0.00008 0.00005 -0.00016 0.00016 -0.00001 0.00038 0.00016 0.00088 0.00143 -0.00160 -0.00155 -0.00160 -0.00075 -0.00070 -0.00075 0.00037 0.00043 0.00040 -0.00045 -0.00039 -0.00042 -0.00079 -0.00089 -0.00109 0.00027 0.00017 -0.00003 0.00011 -0.00003 -0.00010 -0.00024 0.00164 0.00145 0.00155 0.00136 0.00161 0.00141 0.00006 0.00000 0.00025 0.00019 -0.00030 -0.00007 -0.00048 -0.00026 -0.00106 -0.00130 -0.00113 -0.00137 -0.00096 -0.00120 0.00104 0.00164 0.00096 0.00156 0.00134 0.00194 -0.00015 -0.00001 -0.00009 0.00004 0.00030 0.00028 0.00009 0.00007 0.00008 -0.00009 -0.00005 -0.00022 -0.00001 0.00016 0.00002 0.00018 0.00017 0.00001 0.00000 0.00009 0.00001 0.00017 0.00004 -0.00003 -0.00007 0.00015 0.00026 0.00025 0.00000 -0.00001 0.00001 0.00006 -0.00004 0.00002 -0.00007 0.00003 -0.00003 0.00001 -0.00014 0.00015 -0.00020 0.00008 0.00011 -0.00002 -0.00002 0.00004 0.00001 -0.00018 -0.00002 -0.00077 -0.00012 -0.00019 0.00003 -0.00005 0.00002 -0.00025 0.00002 0.00011 -0.00001 0.00012 0.00000 0.00005 -0.00010 0.00004 0.00010 -0.00013 -0.00015 -0.00010 0.00014 0.00014 0.00004 -0.00021 -0.00018 0.00020 -0.00015 0.00036 0.00005 -0.00004 -0.00001 0.00012 -0.00007 -0.00005 0.00009 -0.00007 -0.00002 0.00004 0.00000 -0.00003 -0.00005 0.00006 -0.00001 0.00004 -0.00008 0.00005 -0.00012 0.00007 0.00004 0.00024 -0.00007 0.00113 0.00165 -0.00241 -0.00227 -0.00235 -0.00129 -0.00115 -0.00123 0.00069 0.00084 0.00085 -0.00039 -0.00024 -0.00023 -0.00166 -0.00178 -0.00199 -0.00028 -0.00040 -0.00060 0.00005 -0.00005 -0.00004 -0.00013 0.00185 0.00187 0.00172 0.00174 0.00179 0.00181 0.00014 0.00006 0.00012 0.00004 -0.00029 -0.00023 -0.00027 -0.00021 0.00041 0.00007 0.00025 -0.00010 0.00043 0.00009 0.00192 0.00249 0.00182 0.00238 0.00225 0.00281 0.00002 0.00011 0.00010 0.00019 0.00019 0.00018 0.00013 0.00012 -0.00006 -0.00019 -0.00014 -0.00027 0.00000 0.00012 0.00001 0.00014 4.12263 4.06341 4.07733 2.65143 1.88134 2.65574 1.88103 2.35866 2.35701 2.82735 2.77684 2.78137 2.60970 1.92341 1.92426 2.87413 2.08776 2.10467 2.68933 2.69363 2.88181 2.08378 2.11799 2.87560 2.08562 2.11996 2.71389 2.66692 2.70388 2.64925 2.06318 1.90715 1.90327 2.00628 1.96961 1.96027 2.10718 2.09301 2.08297 1.98475 1.85402 1.93893 1.89873 1.90593 1.87756 2.13723 2.11004 2.03557 1.98276 1.90743 1.99324 1.86448 1.86143 1.84538 2.01131 1.89703 1.97084 1.85157 1.85851 1.86584 2.09790 2.01910 2.16614 2.13224 2.03162 2.11927 2.14488 2.11903 2.01928 2.09550 2.09471 2.09294 2.09250 2.06013 2.13055 2.13136 1.90648 2.24506 2.12802 1.89809 2.25699 0.00215 -3.11580 -0.01337 3.14080 -0.80321 -2.89100 1.35535 -3.08227 1.11313 -0.92371 2.80993 0.72978 -1.33288 -1.18968 3.01335 0.95070 -1.08141 3.12703 1.05974 2.89974 0.82500 -1.24228 0.00527 -3.13803 3.13980 -0.00350 1.87015 -1.30057 -2.35081 0.76166 -0.30624 2.80624 -0.04015 3.11299 3.12939 -0.00065 0.00586 -3.12338 3.11996 -0.00928 -2.94438 0.22285 -0.83985 2.32737 1.12738 -1.98858 -3.04779 0.10760 -0.94797 2.20742 1.03537 -2.09242 0.01789 -3.12208 -3.13478 0.00843 -3.11895 0.01431 0.01097 -3.13896 -0.00325 3.13637 3.13675 -0.00681 3.13720 -0.00246 0.00394 -3.13572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000023 0.006719 0.001712 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.869242e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 16 17 17 14 15 18 19 30 20 31 19 20 10 12 13 16 28 29 11 21 22 14 15 19 23 24 20 25 26 16 17 18 18 27 2.1815 2.1503 2.1576 1.403 0.9956 1.4053 0.9954 1.2482 1.2473 1.4961 1.4693 1.4717 1.381 1.0178 1.0183 1.5209 1.1048 1.1137 1.4232 1.4254 1.525 1.1027 1.1209 1.5216 1.1038 1.1218 1.4361 1.4113 1.4308 1.4019 1.0918 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A43 A44 A45 A46 A47 A48 A49 A50 19 20 10 10 12 16 16 28 8 8 8 11 11 21 10 10 14 8 8 8 19 19 23 8 8 8 20 20 25 1 1 11 2 2 11 9 9 14 15 15 18 3 3 16 4 4 6 5 5 7 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 30 31 12 13 13 28 29 29 11 21 22 21 22 22 14 15 15 19 23 24 23 24 24 20 25 26 25 26 26 11 16 16 11 17 17 14 18 18 18 27 27 16 17 17 6 12 12 7 13 13 109.2818 109.0505 114.9952 112.8573 112.3259 120.7311 119.9234 119.3444 113.7324 106.2262 111.0861 108.7896 109.1946 107.5762 122.4513 120.9018 116.6272 113.5984 109.2952 114.2125 106.8324 106.6435 105.7245 115.2378 108.7036 112.9307 106.0756 106.4936 106.884 120.1981 115.6878 124.111 122.1617 116.4072 121.4276 122.8871 121.4155 115.6973 120.061 120.0184 119.9189 119.8945 118.0335 122.072 122.1159 109.2375 128.6297 121.9339 108.7482 129.3135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 30 30 31 31 12 12 12 13 13 13 10 10 10 13 13 13 10 10 10 12 12 12 28 28 29 29 8 8 21 21 22 22 10 10 15 15 10 10 14 14 8 8 23 23 24 24 8 8 25 25 26 26 1 1 11 11 2 2 11 11 9 9 14 14 15 15 27 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 19 19 20 20 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 11 11 11 11 11 11 14 14 14 14 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 12 7 13 11 21 22 11 21 22 19 23 24 19 23 24 20 25 26 20 25 26 14 18 14 18 14 15 14 15 14 15 1 16 1 16 2 17 2 17 4 6 4 6 4 6 5 7 5 7 5 7 9 18 9 18 18 27 18 27 3 17 3 17 3 16 3 0.1093 -178.5182 -0.8312 179.8599 -45.8821 -165.5116 77.7904 -176.5269 63.8435 -52.8544 160.9576 41.7649 -76.4169 -68.1412 172.6661 54.4843 -61.8653 179.2677 60.8327 166.1589 47.2919 -71.1431 0.2992 -179.7934 179.8995 -0.1931 107.0455 -74.6242 -134.79 43.5402 -17.6484 160.6818 -2.3088 178.3579 179.2939 -0.0394 0.3522 -178.9437 178.776 -0.5199 -168.7242 12.764 -48.134 133.3542 64.5697 -113.9422 -174.7354 6.0227 -54.419 126.3392 59.1936 -120.0483 1.0238 -178.8885 -179.6156 0.4721 -178.7135 0.8095 0.621 -179.8559 -0.1832 179.7117 179.7305 -0.3746 179.7488 -0.1479 0.2253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 604.8421100000003 AuxInfo=1/0/N:17,10,12,13,11,15,18,19,20,14,16,2,3,1,9,8,4,6,5,7/E:(3,4)(8,9)(17,19)(18,20)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,20.1/rA:31IIIOOO1O1NNCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s8;s10;s8;s8;s1s11;s2s11;s9s14;s15;s3s16s17;s4s6s12;s5s7s13;s10;s10;s12;s12;s13;s13;s17;s9;s9;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.112088 0.000000 6.121145 5.955878 0.000000 6.460128 5.374627 8.952296 0.000000 5.682145 5.239861 9.649006 5.658622 0.000000 6.901052 3.614065 8.034687 2.272051 5.638695 0.000000 6.469930 3.532003 8.872468 5.471914 2.272150 4.551350 0.000000 4.457120 2.899348 7.045998 3.399775 3.399770 2.930994 2.930902 0.000000 3.235600 6.302292 3.269888 7.963100 8.117738 7.799908 8.130267 6.000113 0.000000 3.258706 3.292152 6.387313 4.603925 3.408853 4.308858 3.388745 1.462466 4.952054 0.000000 3.067540 3.079435 4.882137 5.273288 4.848345 4.715069 4.487113 2.458930 3.709699 1.505587 0.000000 4.528092 3.598442 6.904705 2.386412 4.617321 2.410365 4.295980 1.462565 5.850148 2.402709 2.887703 0.000000 5.193754 3.930737 8.481296 3.392909 2.386389 3.347021 2.410364 1.462446 7.235773 2.402582 3.752150 2.402786 0.000000 2.123506 4.383681 4.387094 6.039702 5.752075 5.812543 5.746266 3.628642 2.439332 2.512929 1.392032 3.749467 4.825702 0.000000 4.384325 2.096899 4.335441 5.581207 5.549243 4.466094 4.593625 2.907580 4.206762 2.501883 1.392097 3.304994 4.294051 2.416218 0.000000 3.070804 4.885686 3.082762 6.968210 7.075611 6.564752 6.852486 4.768850 1.416926 3.793435 2.410972 4.732601 6.077602 1.394948 2.789854 0.000000 4.913374 3.008339 3.009128 6.574666 6.911493 5.408840 5.919136 4.245871 3.708699 3.785926 2.410863 4.388714 5.664489 2.789872 1.394677 2.416103 0.000000 4.386922 4.334341 2.099493 7.206201 7.576572 6.389875 6.925619 5.017123 2.430949 4.289377 2.783818 4.999809 6.429305 2.416023 2.415908 1.394858 1.394950 0.000000 6.005122 4.028443 7.931399 1.357374 5.185054 1.224455 4.590474 2.409794 7.223927 3.719813 4.260837 1.503680 2.799260 5.207449 4.368592 6.087528 5.387385 6.165277 0.000000 5.704895 4.028423 8.905615 4.843358 1.357319 4.435317 1.224530 2.409825 7.748701 2.825013 4.186921 3.719479 1.503702 5.316815 4.636135 6.562131 6.023640 6.860656 4.154962 0.000000 3.737276 3.355836 6.756332 5.457051 2.911836 4.972252 2.859209 2.131607 5.422616 1.098180 2.084964 3.374524 2.679884 3.063136 2.854670 4.273496 4.126423 4.699407 4.537322 2.467986 0.000000 2.650408 4.361177 6.939367 4.611123 3.341665 4.836188 3.978512 2.059063 5.009480 1.088057 2.201580 2.659799 2.565247 2.690059 3.435331 4.077520 4.603181 4.858172 4.014951 3.126195 1.742211 0.000000 4.465765 3.435923 5.959705 3.035708 5.499220 2.715040 4.986526 2.161667 5.170407 2.734668 2.603530 1.094952 3.390288 3.327445 2.790640 4.047752 3.619325 4.171055 2.089741 4.563316 3.742083 3.130056 0.000000 4.060769 4.610884 7.312203 2.403486 4.704673 3.271562 4.893259 2.122984 5.793486 2.671157 3.268587 1.098105 2.694767 3.800216 4.019208 4.869593 5.042199 5.404006 2.133785 4.083281 3.695560 2.464532 1.762159 0.000000 6.183438 4.205220 9.126055 2.940450 3.040985 2.825817 2.696114 2.148910 8.098451 3.383457 4.597610 2.710457 1.095695 5.725061 4.932035 6.905977 6.264093 7.136034 2.473258 2.082635 3.687487 3.600599 3.716713 3.104031 0.000000 4.848286 4.894796 8.899016 3.422053 2.415190 4.028287 3.277223 2.130519 7.271580 2.693698 4.106577 2.690991 1.097504 4.932539 4.917713 6.261547 6.249656 6.824231 3.207719 2.141424 3.067369 2.382895 3.728609 2.516624 1.766694 0.000000 6.001456 3.050205 3.049639 7.076343 7.596943 5.630782 6.327806 4.913369 4.584577 4.656110 3.397435 5.050495 6.303651 3.877954 2.155462 3.402237 1.088083 2.155947 5.829621 6.605207 4.922198 5.554262 4.255377 5.824482 6.780611 7.001440 0.000000 2.687487 6.877122 4.270058 8.054232 8.030216 8.147705 8.323411 6.175384 1.011205 5.050161 4.029330 6.019289 7.285065 2.645437 4.794359 2.111244 4.521579 3.343672 7.442837 7.813100 5.524773 4.891315 5.466695 5.785840 8.194751 7.172314 5.468922 0.000000 4.234098 6.847457 2.733134 8.717846 9.057636 8.449405 8.944748 6.839067 1.011386 5.849838 4.518246 6.641321 8.129067 3.350122 4.788674 2.111654 4.020942 2.632742 7.950777 8.636428 6.299230 5.980051 5.866981 6.643762 8.956438 8.216241 4.724075 1.753694 0.000000 7.439441 5.860424 9.655921 0.980962 6.263157 2.396398 5.927172 4.170719 8.856345 5.468082 6.130851 3.255629 4.045429 6.954873 6.308085 7.837775 7.269857 7.979366 1.948713 5.405064 6.263635 5.536152 3.829109 3.380366 3.369635 4.153136 7.669052 8.984537 9.577451 0.000000 6.291250 5.598295 10.073633 6.571656 0.980926 6.374826 2.396396 4.170575 8.635464 4.070425 5.411092 5.478778 3.255534 6.318202 6.021563 7.593160 7.347937 8.043090 6.033725 1.948558 3.358268 4.097945 6.306540 5.634760 3.830523 3.391782 7.981191 8.566255 9.552918 7.137101 0.000000 0.1530102 0.0918141 0.0671081 -14.01605 -10.04484 -10.04359 -9.97804 -9.96070 -9.95772 -9.94839 -9.94504 -9.94438 -9.93992 -9.93923 -9.92480 -1.04783 -1.04702 -0.95910 -0.95818 -0.89024 -0.86307 -0.80499 -0.74542 -0.71704 -0.71461 -0.69245 -0.66134 -0.65167 -0.62748 -0.61237 -0.59061 -0.56488 -0.55355 -0.53533 -0.50078 -0.49261 -0.48127 -0.47763 -0.45274 -0.43793 -0.43077 -0.41871 -0.41564 -0.40951 -0.40213 -0.39681 -0.39050 -0.38639 -0.38346 -0.37325 -0.36167 -0.35412 -0.34084 -0.33910 -0.32432 -0.31908 -0.30148 -0.29234 -0.28976 -0.28846 -0.26134 -0.25705 -0.25270 -0.24195 -0.24110 -0.22944 -0.22478 -0.21886 -0.18397 -0.16355 -0.09172 -0.06991 -0.05718 -0.05383 -0.04716 -0.03697 -0.03293 0.01110 0.02218 0.02355 0.03141 0.03553 0.03907 0.04278 0.04609 0.05788 0.06282 0.06837 0.08205 0.08507 0.09900 0.10807 0.11633 0.12313 0.13167 0.13925 0.15277 0.15505 0.15688 0.16423 0.17004 0.17866 0.19027 0.19639 0.19961 0.21413 0.22148 0.22647 0.23490 0.23912 0.24467 0.26513 0.28030 0.29675 0.29852 0.30605 0.31077 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2.131426 3.159912 2.548267 3.785490 2.684721 1.787723 0.000000 6.072100 3.074427 3.111726 6.510801 8.453022 6.757875 6.512257 5.309848 4.614811 4.736392 3.459253 5.492149 6.692419 3.891735 2.173796 3.461754 1.091783 2.164290 6.170072 7.054671 4.827112 5.574741 4.656660 6.325665 7.232844 7.357870 0.000000 2.681663 6.994288 4.301823 6.787792 9.274142 8.027117 8.192974 6.036039 1.017830 5.166631 4.119590 5.615544 7.167582 2.701242 4.853552 2.092768 4.566504 3.376297 6.874009 8.131246 5.965540 4.914882 4.829867 5.430090 7.866046 7.008733 5.512667 0.000000 4.236517 6.936384 2.745076 7.332811 10.258990 8.621499 8.895894 6.812699 1.018267 5.958537 4.607632 6.402646 8.118268 3.388753 4.834298 2.084937 4.052107 2.656423 7.505206 9.000237 6.636580 5.990198 5.435416 6.469777 8.777605 8.166033 4.753461 1.757459 0.000000 6.707154 6.423910 8.488206 0.995555 6.859937 2.398219 6.927987 4.453555 7.599713 5.693030 5.810977 3.263933 4.966725 6.219807 6.074561 6.850273 6.681298 7.033040 1.970304 6.230215 6.451690 6.194551 3.456102 3.543287 4.346797 5.445356 7.157684 7.734375 8.206550 0.000000 7.654250 6.076275 11.274454 7.347792 0.995377 5.437052 2.392856 4.475557 9.966478 4.939499 6.386846 5.665489 3.255405 7.505881 6.900361 8.858791 8.307295 9.163496 5.976058 1.969436 4.426550 5.060638 6.553188 5.952720 3.460893 3.504197 8.842818 9.956828 10.891339 7.728064 0.000000 0.1451268 0.0860019 0.0644084 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9730 NPrTT= 48303 LenC2= 8824 LenP2D= 28442. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 4.23D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -868.993947481963 -868.849048568856 0.144898913107 -869.204256295016 -0.355207726160 -869.193296136468 0.010960158548 -869.313663431587 -0.120367295120 -869.360823722552 -0.047160290965 -869.361155058162 -0.000331335610 -869.361466862490 -0.000311804327 -869.361486324803 -0.000019462313 -869.361488256406 -0.000001931603 -869.361488462320 -0.000000205915 -869.361488497016 -0.000000034695 -869.361488501549 -0.000000004533 -869.361488502320 -0.000000000771 -869.361488502338 -0.000000000018 -869.361488502365 -0.000000000027 -869.361488502 16 8.428726063908e+02 -4.962136893327e+03 1.778138146212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=329173137. IVT= 173637 IEndB= 173637 NGot= 4160749568 MDV= 3837347907 LenX= 3837347907 LenY= 3837296841 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.62950977e-02 -8.52993721e-01 1.70461332e+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 27 28 29 30 31 53 53 53 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003833099 -0.008853388 0.011114485 -0.002923864 0.009185537 -0.025026618 0.014851814 0.005157513 -0.001769556 -0.007665855 -0.008570304 0.030957614 -0.003079698 -0.022143546 0.024074628 -0.011577857 0.023548036 -0.029682546 -0.001038115 0.004632118 -0.038239589 -0.001340858 0.003844275 0.003908452 -0.017991422 0.006852037 -0.013393203 -0.001906498 0.000684422 -0.009824909 -0.024170179 -0.010783526 0.015551739 -0.007084609 0.001524614 0.010554985 -0.001576821 -0.005472073 -0.000223390 -0.009394300 0.000309170 -0.003627332 0.003245195 0.007171046 -0.008531738 0.054600148 -0.020498804 0.039586327 0.006494178 0.006939491 -0.006215107 -0.009630748 0.010862278 -0.016295590 0.017060319 -0.006241478 -0.000621694 -0.002651836 0.013407336 0.008854936 -0.008366333 -0.001807323 -0.007192064 0.009025916 -0.009403481 0.013497525 0.007080220 -0.002907333 -0.007672460 0.000152805 -0.003323797 0.011432427 0.000688078 0.008913942 -0.000730750 -0.002012966 -0.006178574 0.010363885 0.000073141 0.001758175 -0.002333306 0.000623281 -0.003319150 0.003973969 0.004839843 0.001416810 -0.000342315 -0.007409055 0.009856158 -0.001992337 -0.002747023 -0.006560182 -0.010156466 0.054600148 0.013106179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -869.401836010743 -869.401867680073 -0.000031669329 -869.401867339607 0.000000340466 -869.401868047643 -0.000000708036 -869.401868080048 -0.000000032404 -869.401868109608 -0.000000029560 -869.401868110462 -0.000000000854 -869.401868110614 -0.000000000152 -869.401868110635 -0.000000000020 -869.401868111 9 8.415876729900e+02 -4.884486577866e+03 1.740195125454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=329173137. IVT= 173637 IEndB= 173637 NGot= 4160749568 MDV= 3837347907 LenX= 3837347907 LenY= 3837296841 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= 25425 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818064 -18.814054 -18.777223 -18.774010 -14.030089 -14.014455 -10.047067 -10.044519 -9.992332 -9.974602 -9.970545 -9.960477 -9.951771 -9.951194 -9.947203 -9.936887 -9.936149 -1.025547 -1.022057 -0.946157 -0.942712 -0.874869 -0.864295 -0.802341 -0.737900 -0.710883 -0.706467 -0.684165 -0.658358 -0.649401 -0.632189 -0.608102 -0.568201 -0.560499 -0.550428 -0.525814 -0.503755 -0.488024 -0.470192 -0.461778 -0.443109 -0.437164 -0.432179 -0.421422 -0.415849 -0.411371 -0.398928 -0.395827 -0.389649 -0.377399 -0.373762 -0.362015 -0.348808 -0.343482 -0.339805 -0.337859 -0.323645 -0.321351 -0.307949 -0.289986 -0.284747 -0.281208 -0.262540 -0.260899 -0.256146 -0.245773 -0.239537 -0.234263 -0.226910 -0.225187 -0.191488 -0.179211 -0.107711 -0.069783 -0.069201 -0.059224 -0.056226 -0.053253 -0.048362 0.009115 0.021275 0.025900 0.030492 0.034519 0.035177 0.038930 0.044204 0.053199 0.056087 0.062298 0.067703 0.079238 0.100949 0.105844 0.115063 0.118217 0.125510 0.137143 0.140561 0.151333 0.155331 0.164178 0.168169 0.177579 0.185275 0.189552 0.191968 0.200363 0.203158 0.215848 0.228942 0.233966 0.250371 0.264595 0.268164 0.286243 0.293182 0.299934 0.304437 0.314064 0.322591 0.336181 0.338229 0.348282 0.352225 0.360498 0.364975 0.373214 0.378753 0.387393 0.394403 0.399704 0.404516 0.407285 0.424654 0.430792 0.437301 0.447813 0.456902 0.463171 0.469844 0.472669 0.485788 0.492391 0.503723 0.518871 0.535289 0.537677 0.555160 0.570570 0.594986 0.610244 0.614017 0.620477 0.623467 0.641814 0.648420 0.676727 0.686849 0.723632 0.732525 0.742227 0.749156 0.774604 0.782707 0.791695 0.798245 0.818003 0.830325 0.850213 0.858338 0.866718 0.871034 0.893026 0.895416 0.925364 0.933578 0.942501 0.957204 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6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.03884 0.97049 1.05324 0.95654 0.81889 0.81566 0.69728 0.49032 0.03653 0.02528 0.01617 1.03718 0.96200 0.93849 1.05223 0.83522 0.61898 0.82228 0.50104 0.02481 0.03551 0.02235 1.03779 0.96729 0.78011 0.99032 1.05984 0.41247 0.74153 0.83091 0.01391 0.02532 0.02786 1.13237 0.85937 0.95445 0.88988 1.20731 1.04329 1.19314 0.43571 0.26367 0.43590 1.13237 0.85937 0.95399 0.89204 1.07401 1.19742 1.17215 0.30655 0.43599 0.39287 1.13255 0.85915 0.97800 0.85759 1.04554 1.24957 1.07880 0.25126 0.42814 0.34752 1.13254 0.85914 0.97749 0.86125 1.21169 1.08803 1.07489 0.39766 0.38530 0.23524 1.15934 0.83095 0.82624 0.74367 0.89173 1.00861 1.12130 0.06147 0.17684 0.25865 1.15903 0.83134 0.81409 0.75901 0.99790 1.13580 1.02370 0.24247 0.44027 0.27941 1.17428 0.81407 0.72518 0.71609 0.81237 0.86402 0.97682 0.03851 0.12827 0.30258 1.17438 0.81390 0.75284 0.40161 0.89891 0.82462 0.85975 -0.07698 0.03028 -0.31226 1.17424 0.81415 0.73032 0.66660 0.93741 0.85220 0.87866 0.17540 0.07956 0.11593 1.17424 0.81415 0.73118 0.65926 0.85342 0.92633 0.89112 0.09741 0.15142 0.13709 1.17449 0.81385 0.72808 0.79628 0.89713 0.83077 0.79530 0.24439 0.24530 0.22733 1.17448 0.81386 0.73252 0.74943 0.84997 0.86335 0.81986 0.16348 0.25933 0.13761 1.17438 0.81404 0.76624 0.27046 0.87213 0.84214 0.85757 -0.22245 -0.10002 -0.12938 1.17439 0.81400 0.75961 0.48901 0.87944 0.83426 0.90444 -0.09765 0.18488 0.15316 1.17446 0.81397 0.73241 0.76004 0.78953 0.84763 0.90318 0.16144 0.21231 0.20630 1.17472 0.81392 0.81404 0.22368 0.83482 0.83705 0.73943 0.11686 0.12289 0.12697 1.17471 0.81392 0.81353 0.22873 0.77678 0.75381 0.88292 0.07994 0.16743 0.11065 0.50453 0.19148 0.51064 0.27452 0.50659 0.20022 0.50303 0.25807 0.50209 0.19068 0.50304 0.27063 0.51167 0.21721 0.48577 0.20150 0.48624 0.20029 0.47215 0.14489 0.47251 0.14576 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 28 29 30 31 I I I O O O O N N C C C C C C C C C C C H H H H H H H H H H H 0.080769 0.149914 0.112658 -0.415081 -0.416755 -0.228118 -0.223246 -0.078803 -0.683024 -0.552171 0.632953 -0.424470 -0.435627 -0.752927 -0.563888 0.854906 -0.095534 -0.601267 0.195625 0.197588 0.303987 0.214841 0.293193 0.238900 0.307227 0.226321 0.271124 0.312731 0.313477 0.382961 0.381735 0.00000 5.93413789e-01 -2.37891819e-01 1.46811756e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5083 -0.6047 3.7316 4.0701 -145.7097 -153.5603 -156.3199 5.9584 4.6738 -0.3521 6.1536 -1.6970 -4.4566 5.9584 4.6738 -0.3521 -224.1837 18.3302 58.1620 -137.1320 -22.1673 29.9607 -98.6344 2.6635 29.6787 -38.3424 -7715.7326 -1974.7370 -2890.9584 -173.9629 289.3465 -556.0627 335.6858 -15.4763 138.0782 -1621.9339 -1730.9009 -787.8203 167.8826 -54.7628 -222.4062 0 -869.4018681 9.036E-9 3.617E-5 4.5750192,-1.2616658,-3.3133535,4.4299152,3.4748827,-0.2617598 C01 [X(C11H11I3N2O4)] 0.5934138 -0.2378918 1.4681176 @ -0.000016881 0.000000923 0.000017334 -0.000007116 -0.000014331 -0.000006566 0.000000905 -0.000013528 0.000007729 0.000054978 0.000039206 0.000011026 -0.000062133 -0.000005308 -0.000002179 0.000055976 -0.000004458 0.000003002 -0.000031326 -0.000015840 0.000039598 -0.000018419 0.000061549 -0.000108720 0.000007305 0.000025127 0.000010963 0.000043407 -0.000048305 0.000015792 0.000029658 0.000021248 0.000017877 0.000062311 0.000000711 0.000118387 -0.000104194 0.000013488 0.000069322 -0.000058093 -0.000015124 -0.000005151 -0.000010525 -0.000032614 0.000019137 0.000027562 0.000001855 0.000001669 -0.000019773 -0.000012540 -0.000014997 0.000023530 0.000010956 0.000007209 -0.000117604 0.000015768 -0.000069128 0.000052923 0.000022500 -0.000052008 0.000009203 -0.000003889 0.000031533 0.000014676 -0.000013201 0.000015658 -0.000012672 0.000007645 -0.000018289 -0.000022568 0.000020162 -0.000051151 0.000068577 -0.000004555 -0.000036956 0.000030478 -0.000025448 0.000003209 0.000007501 -0.000014628 -0.000002316 -0.000000108 0.000014363 0.000008143 0.000002786 0.000005904 0.000000928 -0.000015949 0.000004624 -0.000030236 0.000005585 -0.000042261 -0.000000820 604.8421100000003 AuxInfo=1/0/N:17,10,12,13,11,15,18,19,20,14,16,2,3,1,9,8,4,6,5,7/E:(3,4)(8,9)(17,19)(18,20)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,20.1/rA:31IIIOOO1O1NNCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s8;s10;s8;s8;s1s11;s2s11;s9s14;s15;s3s16s17;s4s6s12;s5s7s13;s10;s10;s12;s12;s13;s13;s17;s9;s9;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000029388 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H11I3N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 604.8421100000003 0 1 AuxInfo=1/0/N:17,10,12,13,11,15,18,19,20,14,16,2,3,1,9,8,4,6,5,7/E:(3,4)(8,9)(17,19)(18,20)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,20.1/rA:31IIIOOO1O1NNCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s8;s10;s8;s8;s1s11;s2s11;s9s14;s15;s3s16s17;s4s6s12;s5s7s13;s10;s10;s12;s12;s13;s13;s17;s9;s9;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10864.inp" -scrdir="/scratch/" chk=000029388-Freq.chk nprocshared=8 mem=31GB #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 000029388 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 31 127 127 127 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000449 0.000102 0.126395 0.031017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.779446e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1433.3019127958 225 509 225 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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 0 0 0 0 604.8421100000003 AuxInfo=1/0/N:17,10,12,13,11,15,18,19,20,14,16,2,3,1,9,8,4,6,5,7/E:(3,4)(8,9)(17,19)(18,20)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,20.1/rA:31IIIOOO1O1NNCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s8;s10;s8;s8;s1s11;s2s11;s9s14;s15;s3s16s17;s4s6s12;s5s7s13;s10;s10;s12;s12;s13;s13;s17;s9;s9;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.278710 0.000000 6.181514 6.057385 0.000000 5.716935 5.874823 7.765771 0.000000 6.930652 5.833528 10.760011 6.457320 0.000000 6.473848 5.047163 8.781325 2.321292 4.641044 0.000000 6.252369 3.791118 9.020294 6.384971 2.320525 4.758363 0.000000 4.195641 3.600502 7.277833 3.701226 3.719549 2.927261 2.964489 0.000000 3.233773 6.396064 3.299426 6.679803 9.318933 7.870820 8.040151 5.931449 0.000000 3.391000 3.390475 6.533993 4.838602 4.343456 4.394176 3.062128 1.496089 5.054601 0.000000 3.147640 3.149342 5.013695 4.913691 5.817454 5.002955 4.318575 2.526446 3.790863 1.520893 0.000000 3.987386 4.432154 7.039864 2.388323 4.801507 2.502034 4.403016 1.469301 5.557942 2.500959 2.928838 0.000000 4.971790 4.596878 8.721203 4.366248 2.380051 3.060032 2.505204 1.471709 7.188948 2.472799 3.837779 2.442874 0.000000 2.181510 4.455658 4.450242 5.257056 6.873995 5.871180 5.584248 3.551774 2.474496 2.580966 1.423170 3.516133 4.795928 0.000000 4.468141 2.150257 4.418599 5.296053 6.440710 5.269837 4.630650 3.261077 4.249563 2.563501 1.425390 3.687465 4.619419 2.423943 0.000000 3.088237 5.015911 3.127305 5.932149 8.249252 6.840822 6.826095 4.815164 1.380991 3.921874 2.525865 4.608944 6.146682 1.436069 2.868618 0.000000 4.980446 3.051987 3.076351 5.931356 7.849155 6.281754 6.017307 4.556829 3.739203 3.866937 2.474123 4.701783 5.968061 2.799954 1.411287 2.478476 0.000000 4.428128 4.390624 2.157630 6.212293 8.629665 6.976474 6.956531 5.177154 2.452418 4.377426 2.856792 5.074683 6.598956 2.427257 2.437049 1.430840 1.401905 0.000000 5.434442 4.944634 7.867463 1.403026 5.110726 1.248165 5.015533 2.505693 6.752926 3.837812 4.234569 1.525009 3.058302 4.891309 4.654971 5.812432 5.570881 6.072073 0.000000 5.963513 4.501778 9.382280 5.712407 1.405268 4.051908 1.247314 2.528022 8.089413 3.050289 4.479012 3.814397 1.521621 5.620476 5.041214 6.957083 6.450867 7.261977 4.335340 0.000000 4.286030 2.980067 6.944723 5.672955 4.028839 4.858864 2.289541 2.093474 5.782513 1.104813 2.148524 3.393811 2.709928 3.358243 2.746080 4.585841 4.107929 4.834155 4.542958 2.685755 0.000000 2.727214 4.462469 6.992751 5.296143 4.431864 5.010797 3.534340 2.162781 5.015243 1.113735 2.160402 2.933655 2.703749 2.677204 3.448168 4.102737 4.616858 4.860658 4.378910 3.341639 1.790016 0.000000 3.686047 4.197772 5.988539 2.514541 5.744672 3.218785 5.001106 2.108427 4.655832 2.626192 2.426026 1.102680 3.387061 2.817090 3.058285 3.695778 3.842408 4.097037 2.124959 4.627424 3.578389 3.150679 0.000000 3.540526 5.449128 7.515732 2.648516 5.021617 3.137808 4.982579 2.183121 5.573128 2.965143 3.474032 1.120861 2.733470 3.711497 4.490191 4.845160 5.439604 5.577770 2.135682 4.225531 3.953789 2.979719 1.772611 0.000000 5.738597 5.091823 9.304220 3.927551 2.539049 2.293776 3.181282 2.103818 7.875971 3.415936 4.626625 2.587524 1.103768 5.563707 5.282254 6.847498 6.577286 7.241099 2.613479 2.112763 3.698303 3.718124 3.640874 2.879184 0.000000 4.567947 5.500240 9.103976 4.786676 2.591118 3.826521 3.169637 2.170443 7.186874 2.789144 4.188534 2.844773 1.121792 4.888712 5.218601 6.298097 6.526654 6.968331 3.645176 2.131426 3.159912 2.548267 3.785490 2.684721 1.787722 0.000000 6.072100 3.074427 3.111725 6.510800 8.453023 6.757876 6.512257 5.309847 4.614811 4.736393 3.459252 5.492149 6.692419 3.891735 2.173797 3.461754 1.091782 2.164289 6.170071 7.054671 4.827113 5.574742 4.656659 6.325665 7.232844 7.357870 0.000000 2.681663 6.994287 4.301822 6.787793 9.274142 8.027117 8.192973 6.036039 1.017830 5.166631 4.119589 5.615544 7.167583 2.701242 4.853552 2.092768 4.566504 3.376297 6.874009 8.131247 5.965540 4.914883 4.829866 5.430090 7.866047 7.008733 5.512667 0.000000 4.236517 6.936383 2.745076 7.332810 10.258990 8.621499 8.895893 6.812699 1.018267 5.958536 4.607631 6.402645 8.118268 3.388753 4.834298 2.084937 4.052107 2.656423 7.505205 9.000236 6.636580 5.990198 5.435415 6.469776 8.777605 8.166033 4.753461 1.757458 0.000000 6.707154 6.423910 8.488206 0.995555 6.859938 2.398219 6.927987 4.453555 7.599713 5.693029 5.810976 3.263932 4.966725 6.219807 6.074561 6.850273 6.681299 7.033041 1.970303 6.230215 6.451691 6.194551 3.456103 3.543287 4.346796 5.445355 7.157684 7.734375 8.206550 0.000000 7.654250 6.076275 11.274453 7.347792 0.995377 5.437052 2.392856 4.475557 9.966477 4.939499 6.386846 5.665489 3.255405 7.505881 6.900361 8.858790 8.307295 9.163496 5.976058 1.969436 4.426550 5.060637 6.553188 5.952720 3.460893 3.504197 8.842818 9.956829 10.891338 7.728064 0.000000 C11H11I3N2O4 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 0 0 0 0 604.8421100000003 AuxInfo=1/0/N:17,10,12,13,11,15,18,19,20,14,16,2,3,1,9,8,4,6,5,7/E:(3,4)(8,9)(17,19)(18,20)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,20.1/rA:31IIIOOO1O1NNCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s8;s10;s8;s8;s1s11;s2s11;s9s14;s15;s3s16s17;s4s6s12;s5s7s13;s10;s10;s12;s12;s13;s13;s17;s9;s9;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1451269 0.0860019 0.0644084 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= 9730 NPrTT= 48303 LenC2= 8824 LenP2D= 28442. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 4.23D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -869.055940846286 -869.153838901666 -0.097898055380 -869.224246823352 -0.070407921685 -868.523869299754 0.700377523597 -869.339512833248 -0.815643533494 -869.391257439902 -0.051744606653 -869.401475811107 -0.010218371205 -869.401773041067 -0.000297229960 -869.401797862412 -0.000024821346 -869.401810445562 -0.000012583150 -869.401811107103 -0.000000661541 -869.401811178166 -0.000000071062 -869.401811190752 -0.000000012586 -869.401811191196 -0.000000000444 -869.401811191434 -0.000000000237 -869.401811191435 -0.000000000001 -869.401811191473 -0.000000000038 -869.401811191 17 8.415875943500e+02 -4.884486187775e+03 1.740194869438e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=329173501. IVT= 174001 IEndB= 174001 NGot= 4160749568 MDV= 3837347543 LenX= 3837347543 LenY= 3837296477 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 4160749029 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=329009035. 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.15D-14 1.04D-09 XBig12= 5.46D+02 9.12D+00. AX will form 96 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.15D-14 1.04D-09 XBig12= 1.52D+02 3.48D+00. 93 vectors produced by pass 2 Test12= 1.15D-14 1.04D-09 XBig12= 6.34D-01 1.23D-01. 93 vectors produced by pass 3 Test12= 1.15D-14 1.04D-09 XBig12= 5.14D-04 1.95D-03. 85 vectors produced by pass 4 Test12= 1.15D-14 1.04D-09 XBig12= 1.13D-07 2.62D-05. 16 vectors produced by pass 5 Test12= 1.15D-14 1.04D-09 XBig12= 1.76D-11 6.55D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.04D-09 XBig12= 4.02D-15 7.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 478 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.583 -9.296 254.018 -20.565 -1.272 124.669 510.914 -34.068 501.970 -44.321 4.601 189.259 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2039.900S Wed May 3 06:54:34 2017 -18.81806 -18.81406 -18.77722 -18.77401 -14.03008 -14.01447 -10.04707 -10.04452 -9.99233 -9.97460 -9.97055 -9.96047 -9.95178 -9.95120 -9.94721 -9.93690 -9.93614 -1.02555 -1.02206 -0.94615 -0.94271 -0.87487 -0.86430 -0.80234 -0.73790 -0.71088 -0.70647 -0.68417 -0.65835 -0.64940 -0.63220 -0.60810 -0.56820 -0.56050 -0.55043 -0.52582 -0.50375 -0.48802 -0.47020 -0.46178 -0.44311 -0.43716 -0.43218 -0.42142 -0.41585 -0.41137 -0.39893 -0.39583 -0.38964 -0.37740 -0.37376 -0.36202 -0.34881 -0.34348 -0.33981 -0.33786 -0.32365 -0.32135 -0.30795 -0.28998 -0.28474 -0.28121 -0.26253 -0.26090 -0.25614 -0.24577 -0.23954 -0.23429 -0.22691 -0.22519 -0.19150 -0.17922 -0.10770 -0.06978 -0.06921 -0.05922 -0.05624 -0.05326 -0.04837 0.00913 0.02134 0.02591 0.03054 0.03452 0.03518 0.03893 0.04422 0.05319 0.05599 0.06239 0.06770 0.07925 0.10098 0.10584 0.11507 0.11822 0.12551 0.13713 0.14056 0.15135 0.15535 0.16418 0.16818 0.17759 0.18528 0.18954 0.19197 0.20037 0.20318 0.21586 0.22894 0.23395 0.25036 0.26459 0.26818 0.28624 0.29319 0.29994 0.30447 0.31407 0.32263 0.33619 0.33823 0.34827 0.35223 0.36051 0.36497 0.37322 0.37876 0.38739 0.39440 0.39971 0.40453 0.40729 0.42464 0.43079 0.43732 0.44782 0.45694 0.46317 0.46986 0.47266 0.48579 0.49240 0.50371 0.51893 0.53529 0.53767 0.55515 0.57058 0.59498 0.61025 0.61401 0.62046 0.62345 0.64180 0.64842 0.67670 0.68686 0.72361 0.73255 0.74222 0.74916 0.77460 0.78272 0.79168 0.79825 0.81799 0.83035 0.85021 0.85833 0.86677 0.87103 0.89302 0.89541 0.92536 0.93359 0.94250 0.95720 0.96256 0.98305 0.98890 1.01129 1.02364 1.04552 1.06401 1.07523 1.11519 1.13635 1.15969 1.18318 1.19191 1.21739 1.22479 1.25247 1.30877 1.33547 1.38239 1.39261 1.44105 1.55121 1.55832 1.57746 1.68402 1.70319 13.07098 13.69156 14.11312 22.27939 22.37876 22.40125 22.52975 22.55422 22.58006 22.62155 22.64563 22.65077 22.67831 22.78175 31.48772 31.52526 41.44314 41.44763 41.51769 41.52888 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 28 29 30 31 I I I O O O O N N C C C C C C C C C C C H H H H H H H H H H H 0.080648 0.149897 0.112655 -0.415075 -0.416779 -0.228141 -0.223288 -0.078923 -0.683087 -0.551974 0.632480 -0.424507 -0.435571 -0.752562 -0.563987 0.854988 -0.095314 -0.601305 0.195704 0.197695 0.303963 0.214875 0.293209 0.238894 0.307185 0.226319 0.271123 0.312723 0.313469 0.382946 0.381742 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 17 18 19 20 I I I O O O O N N C C C C C C C C C C C 0.080648 0.149897 0.112655 -0.032129 -0.035037 -0.228141 -0.223288 -0.078923 -0.056895 -0.033137 0.632480 0.107596 0.097933 -0.752562 -0.563987 0.854988 0.175808 -0.601305 0.195704 0.197695 0.00000 -5.69006375e-01 1.46331347e+00 3.15450508e-01 3.00582825e+02 -9.29604592e+00 2.54017900e+02 -2.05653063e+01 -1.27234214e+00 1.24668509e+02 -5.4683 -3.1157 -0.0003 -0.0002 -0.0001 4.6329 18.1147 20.3983 23.0390 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 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|A|A|A|A|A|A|A|A|A|A|A|A 18.1024 20.3792 22.9979 36.4024 44.3810 53.8135 54.9906 68.4119 88.0747 100.3168 102.3149 121.2220 140.5745 158.6042 188.5961 221.6362 264.6838 273.3157 284.0313 287.0258 309.8640 316.5647 335.4629 396.5910 426.1812 439.3281 477.0374 483.6813 494.8524 498.7552 503.7411 541.5781 586.3290 594.9781 610.1646 620.6196 632.3799 647.0514 688.6925 745.8206 781.2812 817.2204 868.8744 880.6282 893.9913 946.9839 979.7263 983.5857 993.2697 1003.3030 1029.1726 1047.1043 1071.6458 1139.6852 1176.6737 1207.3771 1236.8413 1242.9992 1257.2913 1264.3283 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