Gaussian 09 GINC-KIMIK2027 CBGUSER 000177581 EM64L-G09RevD.01 14-Sep-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 251.24286099999983 0 1 AuxInfo=1/0/N:16,14,15,10,12,11,13,6,8,7,9,4,5,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.1/rA:29SS1P4C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4397.inp" -scrdir="/scratch/" chk=000177581.chk nprocshared=4 mem=7GB #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 000177581 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 32 32 31 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 3 16 3 4 5 6 8 7 9 10 17 11 18 12 19 13 20 14 21 15 22 14 23 15 24 25 26 27 28 29 2.1672 1.8049 1.9947 1.7662 1.8251 1.3948 1.3949 1.3664 1.3664 1.3951 1.0852 1.3951 1.0836 1.395 1.0856 1.3949 1.0815 1.3949 1.0861 1.395 1.086 1.395 1.0861 1.395 1.0862 1.086 1.0862 1.0928 1.0925 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 2 2 4 3 3 6 3 3 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 1 1 1 27 27 28 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 2 4 5 4 5 5 6 8 8 7 9 9 10 17 17 11 18 18 12 19 19 13 20 20 14 21 21 15 22 22 14 23 23 15 24 24 12 25 25 13 26 26 27 28 29 28 29 29 107.0509 113.4506 105.234 99.2543 113.2826 116.4512 107.755 120.024 119.9698 120.0062 117.8807 117.835 124.2843 119.9974 121.3545 118.637 117.8573 122.928 119.1973 119.9912 121.1005 118.899 117.8537 123.6735 118.4706 120.0093 120.0044 119.9857 120.0051 120.0021 119.9917 120.0187 120.0069 119.974 120.013 120.0146 119.9722 119.9771 120.0071 120.0156 119.9866 120.0091 120.0042 109.558 110.2117 110.2217 108.7876 108.8451 109.1846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 3 3 3 1 1 2 2 5 5 1 1 2 2 4 4 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 17 17 5 5 18 18 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 2 4 5 27 28 29 6 8 6 8 6 8 7 9 7 9 7 9 10 17 10 17 12 19 12 19 11 18 11 18 13 20 13 20 14 21 14 21 15 22 15 22 14 23 14 23 15 24 15 24 12 25 12 25 13 26 13 26 10 25 10 25 11 26 11 26 -55.6231 179.997 68.6144 -177.4688 62.8615 -57.722 -135.2009 44.8116 100.3132 -79.6743 -29.9997 150.0128 49.3694 -130.6133 171.4707 -8.5121 -60.0034 120.0139 179.995 -1.2375 -0.0174 178.75 179.9928 1.1119 0.0053 -178.8756 179.996 1.5294 -0.0225 -178.489 -179.9983 -0.553 0.0202 179.4654 -0.0013 179.7186 -178.802 0.9178 0.0004 -179.6298 178.526 -1.1042 0.0257 -179.7297 178.9311 -0.8243 0.0042 179.8604 -179.4706 0.3857 0.0323 179.8769 -179.6877 0.157 0.0225 -179.879 179.6528 -0.2488 -0.0445 -179.8891 179.7111 -0.1336 -0.0249 179.8767 -179.8812 0.0203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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= 9045 NPrTT= 43737 LenC2= 8151 LenP2D= 25339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.85D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00733 0.00896 0.01363 0.01843 0.01953 0.02153 0.02154 0.02155 0.02155 0.02155 0.02155 0.02155 0.02156 0.02157 0.02159 0.02169 0.02189 0.02232 0.02329 0.02359 0.02483 0.07929 0.08656 0.09990 0.10263 0.10911 0.11368 0.15351 0.15913 0.15983 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16016 0.16473 0.17087 0.19007 0.20284 0.21884 0.21999 0.22000 0.22009 0.22028 0.23502 0.23669 0.24830 0.24957 0.25090 0.28366 0.32951 0.34206 0.34470 0.34722 0.35252 0.35263 0.35267 0.35271 0.35275 0.35303 0.35369 0.35388 0.35546 0.35789 0.36847 0.42230 0.42381 0.42573 0.43580 0.46373 0.46449 0.46463 0.46494 0.46519 0.48048 0.51197 0.52483 RFO step: Lambda=-1.03617810D-07. 1 2 3 0.00215062 0.00000234 0.00000000 0.00000179 0.00000007 0.00000007 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 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 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 4.41059 3.55873 3.95686 3.52166 3.52847 2.67606 2.67490 2.67593 2.66998 2.67058 2.06981 2.66850 2.07067 2.66820 2.06959 2.67169 2.07226 2.67139 2.06999 2.67541 2.06996 2.67311 2.06983 2.67173 2.06991 2.07046 2.07074 2.07973 2.09402 2.07724 1.71463 1.97399 1.74731 1.84799 2.02937 1.97635 1.86698 2.09806 2.08177 2.10163 2.09637 2.08058 2.10609 2.08714 2.10272 2.09333 2.08566 2.10017 2.09723 2.08814 2.09046 2.10456 2.08609 2.08029 2.11677 2.09813 2.08714 2.09792 2.09676 2.08973 2.09667 2.09803 2.08856 2.09660 2.09702 2.08866 2.09750 2.09329 2.09452 2.09538 2.09468 2.09356 2.09491 1.86581 1.88957 1.92457 1.91220 1.93975 1.93020 -0.49204 -2.66320 1.68200 2.48154 0.42283 -1.69096 -2.36829 0.83613 1.78251 -1.29625 -0.44518 2.75923 0.82176 -2.30198 2.99433 -0.12941 -1.03044 2.12901 -3.08431 0.05569 -0.00626 3.13373 3.08585 -0.06395 0.00721 3.14060 -3.13606 -0.01165 -0.01258 3.11183 3.13425 0.00137 0.01061 -3.12227 0.00244 -3.14150 -3.13757 0.00168 0.00603 3.13952 -3.11842 0.01508 -0.00434 3.13725 -3.13766 0.00393 -0.00208 -3.14145 3.13061 -0.00876 0.00040 3.14153 -3.13883 0.00231 0.00237 3.13634 -3.13109 0.00288 0.00056 -3.14058 -3.14103 0.00102 -0.00437 -3.13833 3.13499 0.00103 0.00002 -0.00005 0.00007 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00005 -0.00006 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00006 -0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00040 -0.00008 -0.00012 0.00006 0.00004 0.00004 0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00003 0.00009 0.00001 -0.00012 -0.00015 0.00000 0.00011 -0.00003 0.00005 0.00004 0.00003 0.00004 -0.00007 0.00006 -0.00003 -0.00003 0.00004 -0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00004 -0.00004 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00007 0.00006 0.00013 -0.00023 0.00008 -0.00010 -0.00023 -0.00011 -0.00018 -0.00166 -0.00146 -0.00146 0.00011 0.00016 0.00032 0.00036 0.00024 0.00029 -0.00005 0.00003 -0.00014 -0.00005 -0.00011 -0.00003 0.00011 0.00006 0.00007 0.00002 -0.00009 -0.00006 -0.00005 -0.00002 0.00011 0.00014 0.00002 0.00005 -0.00009 -0.00006 0.00000 0.00003 -0.00005 -0.00003 0.00000 0.00002 -0.00002 -0.00003 -0.00005 -0.00006 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00005 -0.00005 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00004 0.00002 0.00003 0.00040 -0.00027 0.00030 0.00005 -0.00013 -0.00004 -0.00002 -0.00001 0.00004 -0.00001 -0.00005 -0.00005 -0.00003 -0.00004 -0.00003 -0.00007 -0.00004 -0.00004 -0.00002 -0.00005 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00005 -0.00001 0.00031 -0.00019 -0.00020 0.00029 0.00006 -0.00001 0.00006 0.00022 -0.00027 0.00006 -0.00007 0.00006 0.00000 -0.00005 0.00002 0.00004 -0.00001 -0.00007 0.00008 -0.00003 0.00001 0.00003 -0.00004 -0.00002 0.00006 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00018 -0.00003 0.00042 -0.00019 -0.00025 -0.00012 0.00171 0.00185 0.00177 -0.00175 -0.00161 -0.00170 0.00179 0.00164 0.00213 0.00198 0.00204 0.00190 -0.00087 -0.00087 -0.00092 -0.00091 -0.00079 -0.00079 -0.00015 -0.00015 -0.00002 -0.00002 0.00016 0.00011 0.00001 -0.00004 -0.00010 -0.00013 -0.00011 -0.00014 0.00011 0.00004 0.00011 0.00004 0.00004 0.00000 0.00004 0.00001 0.00004 0.00006 0.00007 0.00009 -0.00003 -0.00004 0.00002 0.00001 -0.00005 -0.00005 0.00002 0.00002 -0.00006 -0.00007 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00006 0.00006 0.00007 0.00007 -0.00001 -0.00001 -0.00001 -0.00001 0.00025 -0.00067 0.00022 -0.00007 -0.00007 -0.00001 0.00002 0.00003 0.00006 0.00000 -0.00002 -0.00003 -0.00001 -0.00004 -0.00001 -0.00004 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00014 -0.00001 0.00019 -0.00034 -0.00020 0.00040 0.00003 0.00003 0.00010 0.00025 -0.00023 0.00000 -0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00005 0.00004 0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00004 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00025 0.00003 0.00054 -0.00042 -0.00017 -0.00022 0.00148 0.00174 0.00158 -0.00342 -0.00307 -0.00316 0.00190 0.00180 0.00244 0.00234 0.00229 0.00219 -0.00092 -0.00083 -0.00105 -0.00096 -0.00091 -0.00081 -0.00004 -0.00009 0.00005 0.00000 0.00007 0.00005 -0.00004 -0.00006 0.00001 0.00001 -0.00008 -0.00008 0.00002 -0.00002 0.00011 0.00007 -0.00001 -0.00003 0.00004 0.00002 0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00008 -0.00007 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00005 0.00005 0.00006 0.00005 0.00001 0.00003 0.00001 0.00002 4.41084 3.55806 3.95708 3.52158 3.52841 2.67605 2.67492 2.67595 2.67004 2.67058 2.06979 2.66847 2.07066 2.66816 2.06958 2.67165 2.07224 2.67136 2.06998 2.67538 2.06995 2.67310 2.06982 2.67171 2.06990 2.07045 2.07072 2.07974 2.09416 2.07724 1.71482 1.97365 1.74711 1.84839 2.02940 1.97638 1.86709 2.09831 2.08153 2.10162 2.09636 2.08062 2.10606 2.08712 2.10272 2.09335 2.08567 2.10012 2.09727 2.08814 2.09043 2.10458 2.08608 2.08026 2.11681 2.09815 2.08711 2.09792 2.09677 2.08972 2.09667 2.09803 2.08857 2.09659 2.09705 2.08862 2.09751 2.09329 2.09453 2.09536 2.09467 2.09356 2.09493 1.86606 1.88960 1.92512 1.91178 1.93958 1.92998 -0.49056 -2.66145 1.68358 2.47813 0.41977 -1.69412 -2.36639 0.83793 1.78496 -1.29391 -0.44290 2.76142 0.82084 -2.30281 2.99328 -0.13037 -1.03134 2.12819 -3.08435 0.05559 -0.00621 3.13373 3.08592 -0.06390 0.00717 3.14054 -3.13605 -0.01164 -0.01267 3.11175 3.13427 0.00135 0.01072 -3.12220 0.00243 -3.14153 -3.13752 0.00170 0.00605 3.13956 -3.11840 0.01511 -0.00435 3.13723 -3.13765 0.00393 -0.00216 -3.14152 3.13057 -0.00879 0.00035 3.14149 -3.13886 0.00228 0.00239 3.13634 -3.13109 0.00286 0.00061 -3.14053 -3.14097 0.00108 -0.00435 -3.13830 3.13500 0.00105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000015 0.009831 0.002151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.081930e-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 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 3 16 3 4 5 6 8 7 9 10 17 11 18 12 19 13 20 14 21 15 22 14 23 15 24 25 26 27 28 29 2.334 1.8832 2.0939 1.8636 1.8672 1.4161 1.4155 1.416 1.4129 1.4132 1.0953 1.4121 1.0958 1.412 1.0952 1.4138 1.0966 1.4136 1.0954 1.4158 1.0954 1.4145 1.0953 1.4138 1.0953 1.0956 1.0958 1.1005 1.1081 1.0992 -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 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 3 1 1 1 2 2 4 3 3 6 3 3 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 1 1 1 27 27 28 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 2 4 5 4 5 5 6 8 8 7 9 9 10 17 17 11 18 18 12 19 19 13 20 20 14 21 21 15 22 22 14 23 23 15 24 24 12 25 25 13 26 26 27 28 29 28 29 29 98.2412 113.1015 100.1134 105.8821 116.2741 113.2367 106.9703 120.2101 119.2766 120.4145 120.1132 119.2087 120.6701 119.5841 120.477 119.9389 119.4996 120.3307 120.1623 119.6414 119.7748 120.5821 119.5242 119.1918 121.2821 120.214 119.5842 120.2017 120.1355 119.7327 120.1302 120.2082 119.6657 120.1261 120.1504 119.6715 120.1779 119.9367 120.007 120.0563 120.0165 119.9524 120.0297 106.9031 108.2645 110.2698 109.561 111.1395 110.5921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 16 16 16 3 3 3 1 1 2 2 5 5 1 1 2 2 4 4 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 17 17 5 5 18 18 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 2 4 5 27 28 29 6 8 6 8 6 8 7 9 7 9 7 9 10 17 10 17 12 19 12 19 11 18 11 18 13 20 13 20 14 21 14 21 15 22 15 22 14 23 14 23 15 24 15 24 12 25 12 25 13 26 13 26 10 25 10 25 11 26 11 -28.1918 -152.5899 96.3714 142.182 24.2266 -96.885 -135.6929 47.9067 102.1306 -74.2698 -25.5072 158.0924 47.0835 -131.8937 171.5626 -7.4145 -59.0396 121.9832 -176.718 3.1906 -0.3589 179.5497 176.8061 -3.664 0.4132 179.9431 -179.683 -0.6673 -0.7209 178.2948 179.5792 0.0785 0.6078 -178.8928 0.1398 -179.9949 -179.7693 0.0961 0.3453 179.8814 -178.6721 0.864 -0.2486 179.751 -179.7745 0.225 -0.1191 -179.9919 179.3708 -0.502 0.0227 179.9966 -179.8418 0.1321 0.136 179.699 -179.3982 0.1649 0.032 -179.9419 -179.9675 0.0585 -0.2504 -179.8131 179.6217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.24286099999983 AuxInfo=1/0/N:16,14,15,10,12,11,13,6,8,7,9,4,5,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.1/rA:29SS1P4C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.480809 0.000000 2.167154 1.994707 0.000000 3.134893 3.143793 1.766206 0.000000 3.049565 3.248583 1.825135 2.901144 0.000000 4.314740 4.023325 2.744149 1.394825 3.157297 0.000000 3.252727 4.489393 2.744207 3.357541 1.366419 3.449548 0.000000 3.382776 3.820413 2.743455 1.394875 4.151840 2.416027 4.467674 0.000000 4.159999 3.408057 2.743587 3.915795 1.366445 3.976350 2.416151 5.232388 0.000000 5.387376 5.216054 4.043582 2.416121 4.510371 1.395108 4.605793 2.789893 5.323214 0.000000 4.513817 5.608190 4.043602 4.647213 2.365328 4.476311 1.395066 5.801584 2.789963 5.526322 0.000000 4.674362 5.060953 4.042946 2.415974 5.254644 2.789721 5.410488 1.394974 6.316718 2.415901 6.645337 0.000000 5.205597 4.786550 4.043044 5.065144 2.365202 4.893707 2.789839 6.408932 1.394946 6.136970 2.416036 7.401769 0.000000 5.535479 5.650125 4.556338 2.790133 5.400604 2.416366 5.468182 2.416437 6.354826 1.394939 6.527033 1.395025 7.285836 0.000000 5.351230 5.729882 4.556285 5.365498 2.731150 5.105077 2.416310 6.649546 2.416332 6.226097 1.394976 7.544362 1.395011 7.361599 0.000000 1.804909 3.865479 3.201271 4.663861 3.590986 5.758215 3.931346 5.077728 4.272035 6.971182 4.873792 6.420502 5.152392 7.254810 5.413168 0.000000 4.672011 4.103369 2.906464 2.167543 2.733969 1.085155 3.088900 3.408201 3.285469 2.138923 3.882179 3.874520 4.040260 3.390217 4.296773 5.879778 0.000000 2.917510 4.840002 2.895942 3.146163 2.156632 3.369727 1.083615 3.999104 3.403175 4.348115 2.143668 4.852196 3.873185 5.000059 3.392615 3.945339 3.320272 0.000000 2.994702 3.737250 2.900848 2.165297 4.520363 3.406967 4.890131 1.085581 5.606277 3.875220 6.274999 2.141989 6.847672 3.392518 7.132021 4.619382 4.318500 4.391077 0.000000 4.532817 2.875850 2.907339 4.156596 2.162311 4.299373 3.406099 5.421793 1.081501 5.640424 3.871161 6.536271 2.133981 6.628480 3.385688 4.530271 3.658469 4.312537 5.731550 0.000000 6.331779 6.025718 4.898499 3.400345 5.076459 2.154364 5.092307 3.875962 5.737704 1.086077 5.793370 3.400099 6.368040 2.154014 6.393143 7.855108 2.458363 4.927021 4.961250 6.079266 0.000000 5.079159 6.586803 4.898443 5.312896 3.354870 5.085371 2.154253 6.347875 3.875969 5.963483 1.086017 7.070888 3.400180 6.901514 2.154061 5.490239 4.573223 2.466789 6.831635 4.957129 6.161774 0.000000 5.228041 5.785995 4.897741 3.400284 6.220791 3.875825 6.345646 2.154298 7.313797 3.400039 7.601830 1.086111 8.426743 2.153994 8.553356 6.970522 4.960574 5.702940 2.462825 7.507482 4.296892 7.977412 0.000000 6.143899 5.310198 4.897964 5.954890 3.354981 5.730576 3.875988 7.314420 2.154387 6.947064 3.400172 8.301811 1.086150 8.142766 2.153995 5.923703 4.812891 4.959299 7.748958 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74104 1.22736 0.97737 1.00889 1.06602 0.84473 1.79833 1.80048 1.79816 0.21082 0.21044 0.21137 0.70046 0.72773 0.68910 0.58296 0.64989 0.67167 0.74108 1.22730 0.97789 1.00983 1.06246 0.93441 1.80580 1.80002 1.78970 0.21072 0.21169 0.21305 0.78000 0.70654 0.58203 0.91952 0.77065 0.44517 0.74224 1.22727 0.95482 1.02514 0.93523 0.88829 1.83302 1.83165 1.83117 0.16429 0.16407 0.16310 0.60742 0.59555 0.60027 0.47213 0.45043 0.55881 1.17426 0.81395 0.74086 0.53317 0.90789 0.92650 0.82940 -0.08646 -0.09714 0.18031 1.17427 0.81391 0.73723 0.51519 0.87835 0.84420 0.93951 0.03534 0.07867 -0.07874 1.17436 0.81401 0.75766 0.51459 0.93894 0.91394 0.77562 0.13371 0.03188 0.21866 1.17433 0.81397 0.75578 0.49517 0.89230 0.82100 0.93212 0.14154 0.09983 0.13008 1.17437 0.81401 0.75738 0.52777 0.90146 0.96122 0.76381 -0.03326 0.22382 0.19085 1.17434 0.81398 0.75607 0.52247 0.86764 0.82095 0.95399 0.05390 0.16653 0.23439 1.17438 0.81410 0.75696 0.50674 0.90641 0.94521 0.77395 -0.02832 0.16704 0.21417 1.17438 0.81409 0.75644 0.51459 0.87037 0.82194 0.93254 0.04010 0.17029 0.14908 1.17438 0.81411 0.75732 0.50787 0.92641 0.92446 0.77396 0.12161 -0.00815 0.23182 1.17438 0.81409 0.75693 0.51023 0.88113 0.81825 0.92401 0.14047 0.13759 0.06724 1.17440 0.81412 0.75904 0.51771 0.92900 0.92666 0.76330 0.11730 0.01428 0.21178 1.17440 0.81411 0.75804 0.51931 0.88464 0.82590 0.90995 0.15657 0.20048 -0.00569 1.17418 0.81438 0.72573 0.81360 0.85404 0.91898 0.96772 0.14773 0.20096 0.23457 0.51923 0.20809 0.51735 0.18849 0.51667 0.20989 0.51403 0.18283 0.51934 0.23979 0.51992 0.23859 0.51915 0.23963 0.51976 0.23862 0.51967 0.23979 0.51960 0.24084 0.50611 0.22098 0.50716 0.20206 0.50955 0.21761 1.0274 3.1758 -2.8499 4.3890 -98.0667 -112.1206 -123.4119 -2.3054 2.1864 6.4790 13.1331 -0.9209 -12.2122 -2.3054 2.1864 6.4790 -36.6178 132.2775 -47.1679 9.2475 64.7147 -20.8835 18.4276 62.3609 -30.8333 1.0957 -3037.8999 -1959.8517 -992.9319 85.8798 100.4691 -68.6137 99.3806 4.3720 55.6460 -789.7478 -724.9551 -519.5924 26.0805 -36.6146 21.8779 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 0 251.24286099999983 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,3,2;16,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1;2.1/rA:29S1S1PC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.696865 0.000000 2.333981 2.093881 0.000000 3.232326 3.363322 1.863580 0.000000 3.364381 3.309938 1.867188 2.998429 0.000000 4.440448 4.273134 2.852031 1.416111 3.237800 0.000000 3.624907 4.631445 2.853878 3.489304 1.416040 3.507758 0.000000 3.434453 3.990213 2.838406 1.415495 4.291883 2.457348 4.697656 0.000000 4.524177 3.458321 2.838562 4.079251 1.412892 4.143925 2.458157 5.408452 0.000000 5.503320 5.462604 4.167462 2.445114 4.627105 1.413210 4.723376 2.830433 5.509198 0.000000 4.919740 5.740917 4.169043 4.795427 2.443050 4.554844 1.412107 6.047412 2.832169 5.662877 0.000000 4.730834 5.244584 4.157321 2.444204 5.413702 2.830733 5.659171 1.411951 6.509733 2.448500 6.915268 0.000000 5.613768 4.848564 4.159866 5.240931 2.442098 5.061817 2.831969 6.614912 1.413800 6.333594 2.450691 7.627021 0.000000 5.625101 5.872234 4.685858 2.823749 5.552459 2.450757 5.672314 2.450385 6.554275 1.413638 6.753040 1.414548 7.509222 0.000000 5.779675 5.831256 4.687313 5.536011 2.820190 5.235000 2.450678 6.886428 2.450641 6.400512 1.415763 7.803663 1.413816 7.596603 0.000000 1.883198 3.548157 3.202181 4.637016 4.140568 5.880796 4.726234 4.861982 4.858319 7.055399 5.840854 6.233659 5.947801 7.207420 6.376177 0.000000 4.798735 4.358098 2.985499 2.185960 2.742663 1.095296 3.000586 3.451421 3.426057 2.177581 3.821451 3.926020 4.165149 3.442028 4.332932 6.105484 0.000000 3.201397 4.992864 2.982307 3.259223 2.184708 3.401564 1.095751 4.247249 3.450449 4.460339 2.179362 5.131016 3.927544 5.222913 3.444331 4.630617 3.192923 0.000000 2.980567 3.845958 2.950040 2.177773 4.634959 3.446625 5.117115 1.095178 5.747312 3.925579 6.519337 2.183230 7.024946 3.446092 7.354971 4.213458 4.352772 4.641351 0.000000 4.806050 2.830916 2.936933 4.283796 2.170287 4.474260 3.443921 5.524939 1.096594 5.823450 3.928540 6.661233 2.193493 6.789465 3.452281 4.857340 3.861178 4.345378 5.781612 0.000000 6.460350 6.284440 5.025221 3.436475 5.181148 2.173835 5.166182 3.925817 5.919653 1.095390 5.882798 3.442654 6.554887 2.180864 6.537430 8.011065 2.500645 4.990707 5.020956 6.283525 0.000000 5.469653 6.735906 5.028300 5.456512 3.435807 5.144651 2.174434 6.612069 3.927524 6.089970 1.095376 7.366207 3.443808 7.140038 2.182001 6.513704 4.477918 2.505967 7.103997 5.023851 6.229721 0.000000 5.262536 5.947459 5.011318 3.435909 6.393909 3.926038 6.629254 2.173515 7.511273 3.441922 7.911176 1.095306 8.663492 2.180804 8.840041 6.692547 5.021326 6.027162 2.511276 7.621366 4.349424 8.324958 0.000000 6.549467 5.346602 5.013777 6.139066 3.433955 5.923997 3.927309 7.513258 2.175275 7.164713 3.444426 8.520486 1.095349 8.371563 2.180736 6.684030 4.989913 5.022843 7.912100 2.525492 7.321610 4.350661 9.560382 0.000000 6.645025 6.911762 5.781332 3.919389 6.602738 3.442749 6.650172 3.442565 7.580525 2.178983 7.659211 2.180332 8.479547 1.095640 8.514572 8.249407 4.345593 6.166835 4.351772 7.820419 2.512607 7.968327 2.513040 9.324512 0.000000 6.802126 6.873872 5.783087 6.584747 3.915977 6.187217 3.442443 7.936516 3.443176 7.271249 2.180432 8.801813 2.179509 8.512205 1.095788 7.353158 5.239082 4.348304 8.429712 4.360226 7.295409 2.512714 9.845100 2.512820 9.382790 0.000000 2.441892 4.318051 4.089906 5.300627 5.185490 6.625428 5.697286 5.254529 5.950237 7.692264 6.834799 6.551963 7.046317 7.663126 7.438672 1.100547 6.973046 5.470792 4.431126 5.918656 8.698947 7.438061 6.843166 7.781286 8.654466 8.406025 0.000000 2.466244 2.650711 2.930717 4.481773 4.036456 5.716255 4.922584 4.768685 4.540829 6.922009 6.049894 6.164624 5.744650 7.113935 6.403701 1.108110 5.912041 5.000707 4.151506 4.303213 7.869682 6.858354 6.659079 6.375844 8.169826 7.408828 1.804365 0.000000 2.487780 4.122154 3.704382 5.290118 4.157215 6.403983 4.617616 5.704895 4.729540 7.653878 5.529201 7.080200 5.622061 7.948007 5.977879 1.099230 6.468185 4.633178 5.165144 4.824297 8.540305 6.163057 7.611343 6.311795 9.006374 6.868779 1.814410 1.814672 0.000000 0.4532897 0.3192577 0.2463343 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= 201 201 201 202 202 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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= 9045 NPrTT= 43737 LenC2= 8071 LenP2D= 24855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.02D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1639.27309481268 -1639.32022625652 -0.047131443846 -1639.49694336909 -0.176717112562 -1638.33193837039 1.165004998700 -1639.46252605319 -1.130587682808 -1639.58790632056 -0.125380267363 -1639.58971375902 -0.001807438465 -1639.59020561661 -0.000491857589 -1639.59029201548 -0.000086398871 -1639.59030763242 -0.000015616941 -1639.59030864438 -0.000001011962 -1639.59059263313 -0.000283988742 -1639.59059297203 -0.000000338905 -1639.59059290710 0.000000064934 -1639.59059299931 -0.000000092212 -1639.59059300300 -0.000000003688 -1639.59059300302 -0.000000000022 -1639.59059300310 -0.000000000076 -1639.59059300310 -0.000000000004 -1639.59059300 19 1.635092638796e+03 -6.713773559073e+03 2.016865650561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.04207408e-01 1.24947187e+00 -1.12123798e+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 16 16 15 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035362959 -0.011597282 -0.049217489 0.003854954 -0.018676180 0.039565429 0.023320669 -0.002770662 0.008965220 -0.013105113 0.007032458 -0.015548042 -0.032004627 -0.022235825 0.016784191 0.005352444 0.011866495 0.004589219 0.006086613 0.018313020 -0.029603772 -0.008066566 -0.011146584 -0.001729865 0.023538669 0.010744761 0.020219638 -0.000596548 0.009248018 0.002702961 0.000952737 0.006084563 -0.013604634 -0.008078690 -0.005267511 -0.002334163 0.011852113 0.004791026 0.008294461 -0.010449268 0.006375189 -0.002508853 0.010727289 0.007351537 -0.001017868 0.019826202 -0.004717237 0.017026318 0.007249408 0.001914912 0.000889159 -0.005176406 -0.004593143 -0.003565290 0.002717016 -0.006804447 -0.001086092 -0.006636763 -0.007733904 0.006364663 0.000450253 0.006108592 0.001256454 0.000874701 0.002673197 -0.006035084 -0.004795563 -0.003366948 -0.002011479 0.004302860 0.001461147 0.004626403 -0.005499397 0.003451455 -0.001290523 0.005104012 0.003938509 -0.001272349 -0.004192018 -0.000807358 -0.006415426 0.000781243 -0.003853756 0.005615733 0.006972738 0.002215958 0.000341081 0.049217489 0.012570664 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1639.62361084521 -1639.62364046354 -0.000029618333 -1639.62364011435 0.000000349199 -1639.62364067100 -0.000000556656 -1639.62389129308 -0.000250622079 -1639.62389167310 -0.000000380021 -1639.62389138352 0.000000289582 -1639.62389177891 -0.000000395390 -1639.62389179982 -0.000000020912 -1639.62389180044 -0.000000000616 -1639.62389180062 -0.000000000185 -1639.62389180068 -0.000000000055 -1639.62389180068 -0.000000000008 -1639.62389180 13 1.633626825983e+03 -6.619161036228e+03 1.970455109862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 -88.086033 -88.045489 -76.436742 -9.939431 -9.938738 -9.927616 -9.926494 -9.924931 -9.923898 -9.923584 -9.923522 -9.923089 -9.922625 -9.922353 -9.921261 -9.914061 -7.685987 -7.645756 -6.411599 -5.709018 -5.705401 -5.695053 -5.671990 -5.659573 -5.657349 -4.628459 -4.627034 -4.626369 -0.798984 -0.791473 -0.731811 -0.696898 -0.692473 -0.691753 -0.689508 -0.650494 -0.587541 -0.567661 -0.560639 -0.557718 -0.553762 -0.510828 -0.482094 -0.460726 -0.423973 -0.419288 -0.418437 -0.409863 -0.392653 -0.389899 -0.389617 -0.383665 -0.376003 -0.357382 -0.351023 -0.342026 -0.329966 -0.320552 -0.318611 -0.312633 -0.309615 -0.287091 -0.249774 -0.244470 -0.241881 -0.239583 -0.204973 -0.198965 -0.191064 -0.091457 -0.070056 -0.057657 -0.054661 -0.048344 -0.004564 0.009080 0.031182 0.045614 0.083692 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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 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 -88.08603 -88.04549 -76.43674 -9.93943 -9.93874 -9.92762 -9.92649 -9.92493 -9.92390 -9.92358 -9.92352 -9.92309 -9.92263 -9.92235 -9.92126 -9.91406 -7.68599 -7.64576 -6.41160 -5.70902 -5.70540 -5.69505 -5.67199 -5.65957 -5.65735 -4.62846 -4.62703 -4.62637 -0.79898 -0.79147 -0.73181 -0.69690 -0.69247 -0.69175 -0.68951 -0.65049 -0.58754 -0.56766 -0.56064 -0.55772 -0.55376 -0.51083 -0.48209 -0.46073 -0.42397 -0.41929 -0.41844 -0.40986 -0.39265 -0.38990 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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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74110 1.22726 0.97870 1.00840 1.07786 0.87613 1.80519 1.79399 1.79407 0.21037 0.21193 0.21286 0.77884 0.63626 0.62213 0.82361 0.52361 0.64695 0.74112 1.22725 0.97874 1.00916 1.07183 0.93063 1.80647 1.79878 1.78791 0.21091 0.21195 0.21381 0.78458 0.68766 0.54740 0.95398 0.76657 0.49435 0.74230 1.22720 0.95603 1.02522 0.94219 0.88201 1.83099 1.83057 1.82896 0.16511 0.16505 0.16504 0.57876 0.56930 0.54737 0.44046 0.44127 0.59415 1.17441 0.81401 0.73957 0.57934 0.87365 0.90818 0.81019 -0.03541 -0.08399 0.20681 1.17440 0.81400 0.73814 0.57654 0.85362 0.82706 0.91307 0.08407 0.03971 -0.05869 1.17441 0.81405 0.75728 0.53785 0.93593 0.90620 0.76210 0.10381 0.03237 0.22764 1.17441 0.81403 0.75669 0.53236 0.86838 0.82598 0.90944 0.14111 0.09737 0.14595 1.17442 0.81405 0.75822 0.54166 0.89598 0.95296 0.75305 -0.04893 0.21477 0.20428 1.17442 0.81403 0.75764 0.54575 0.84056 0.83472 0.92470 0.05421 0.15951 0.20491 1.17442 0.81414 0.75674 0.52145 0.90172 0.93667 0.76470 -0.03267 0.16029 0.22943 1.17442 0.81415 0.75662 0.52320 0.85106 0.83533 0.91649 0.05914 0.16203 0.13314 1.17442 0.81415 0.75728 0.52137 0.92338 0.91516 0.76407 0.10772 0.00479 0.23760 1.17442 0.81414 0.75682 0.52239 0.86402 0.82824 0.91008 0.14859 0.11008 0.08662 1.17444 0.81416 0.75871 0.53034 0.92925 0.91411 0.75284 0.11730 0.00929 0.22175 1.17444 0.81415 0.75831 0.53504 0.86635 0.83726 0.89155 0.16112 0.18642 0.00149 1.17429 0.81437 0.72463 0.82594 0.90349 0.83959 0.94594 0.20827 0.16849 0.22217 0.51370 0.22084 0.51312 0.21847 0.51078 0.21946 0.50728 0.20584 0.51499 0.25003 0.51491 0.24898 0.51483 0.24954 0.51472 0.24906 0.51512 0.25023 0.51505 0.25065 0.50602 0.22980 0.49411 0.21456 0.50844 0.22489 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 S S P C C C C C C C C C C C C C H H H H H H H H H H H H H 0.030731 -0.223112 0.068036 0.013251 0.038072 -0.251649 -0.265721 -0.260440 -0.310454 -0.226895 -0.225582 -0.219937 -0.215412 -0.222180 -0.226132 -0.827174 0.265461 0.268405 0.269759 0.286884 0.234979 0.236111 0.235630 0.236223 0.234651 0.234305 0.264179 0.291339 0.266672 0.00000 1.08555810e-01 1.22181133e+00 -7.77807856e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2759 3.1055 -1.9770 3.6917 -99.5522 -109.2107 -123.9444 1.8088 2.6061 4.4730 11.3502 1.6917 -13.0420 1.8088 2.6061 4.4730 -67.1946 116.6081 -11.8527 -2.5333 73.0887 -4.8302 6.4196 62.0887 -23.5489 -2.5021 -3132.2383 -2217.9680 -994.4675 28.3758 44.8797 -103.1571 59.2182 -49.9613 -11.3103 -856.1033 -753.5428 -578.2087 14.3272 -52.7221 6.7918 0 -1639.6238918 5.874E-9 2.245E-5 8.438623,1.2577612,-9.6963842,1.344799,1.9375673,3.3255783 C01 [X(C13H13P1S2)] 0.1085558 1.2218113 -0.7778079 @ 0.000014460 -0.000045301 0.000008366 0.000015694 -0.000052249 0.000047152 0.000013985 0.000063848 -0.000053191 -0.000016550 0.000047719 0.000004545 -0.000016437 -0.000004412 0.000017376 0.000014018 -0.000000413 -0.000032044 0.000008445 0.000008564 -0.000020174 0.000008756 -0.000031662 0.000033583 0.000031265 0.000017895 0.000023104 -0.000017094 -0.000012902 -0.000005730 -0.000004892 -0.000004445 0.000012132 0.000003768 -0.000001486 0.000005375 -0.000023122 -0.000003656 -0.000018777 0.000007268 -0.000005003 0.000010269 -0.000003822 0.000002479 -0.000008993 -0.000057506 0.000100718 -0.000025852 -0.000011441 -0.000009180 -0.000000335 -0.000000243 -0.000008995 0.000008907 -0.000001097 0.000002849 0.000009252 0.000000181 0.000006955 -0.000013254 -0.000003154 -0.000008639 0.000001352 -0.000007016 0.000002588 -0.000000718 0.000002791 -0.000001250 0.000006100 -0.000001932 0.000005011 -0.000008327 0.000001700 -0.000011301 0.000007566 -0.000010137 0.000001196 -0.000007936 0.000024809 -0.000006942 -0.000000301 0.000015372 -0.000012290 -0.000006389 0.000011931 -0.000039696 0.000006940 251.24286099999983 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,3,2;16,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1;2.1/rA:29S1S1PC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000177581 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H13PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.24286099999983 0 1 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,3,2;16,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1;2.1/rA:29S1S1PC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-845.inp" -scrdir="/scratch/" chk=000177581-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 000177581 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 32 32 31 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000248 0.000065 0.092995 0.031633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.794024e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1375.4551706233 210 472 210 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 29 29 29 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 0 251.24286099999983 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,3,2;16,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1;2.1/rA:29S1S1PC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.696865 0.000000 2.333981 2.093881 0.000000 3.232326 3.363323 1.863580 0.000000 3.364381 3.309939 1.867189 2.998429 0.000000 4.440448 4.273135 2.852031 1.416111 3.237801 0.000000 3.624907 4.631445 2.853878 3.489304 1.416040 3.507758 0.000000 3.434453 3.990214 2.838406 1.415495 4.291883 2.457348 4.697656 0.000000 4.524177 3.458321 2.838562 4.079251 1.412892 4.143925 2.458157 5.408452 0.000000 5.503321 5.462605 4.167463 2.445114 4.627106 1.413210 4.723376 2.830433 5.509198 0.000000 4.919740 5.740918 4.169043 4.795427 2.443050 4.554844 1.412107 6.047412 2.832170 5.662877 0.000000 4.730834 5.244584 4.157321 2.444204 5.413703 2.830732 5.659170 1.411951 6.509733 2.448500 6.915267 0.000000 5.613767 4.848565 4.159866 5.240931 2.442098 5.061817 2.831969 6.614912 1.413801 6.333594 2.450691 7.627021 0.000000 5.625101 5.872235 4.685858 2.823749 5.552459 2.450757 5.672314 2.450385 6.554275 1.413638 6.753040 1.414548 7.509222 0.000000 5.779674 5.831256 4.687313 5.536010 2.820190 5.235000 2.450678 6.886427 2.450641 6.400511 1.415763 7.803663 1.413815 7.596603 0.000000 1.883198 3.548157 3.202181 4.637017 4.140568 5.880797 4.726235 4.861983 4.858319 7.055399 5.840855 6.233659 5.947802 7.207420 6.376177 0.000000 4.798735 4.358099 2.985500 2.185960 2.742663 1.095297 3.000586 3.451422 3.426057 2.177581 3.821450 3.926020 4.165148 3.442029 4.332931 6.105485 0.000000 3.201396 4.992864 2.982308 3.259223 2.184709 3.401564 1.095751 4.247249 3.450450 4.460338 2.179362 5.131015 3.927544 5.222912 3.444332 4.630617 3.192923 0.000000 2.980567 3.845958 2.950040 2.177773 4.634959 3.446625 5.117114 1.095178 5.747312 3.925580 6.519337 2.183230 7.024946 3.446092 7.354971 4.213458 4.352772 4.641350 0.000000 4.806050 2.830916 2.936933 4.283796 2.170287 4.474260 3.443921 5.524939 1.096594 5.823450 3.928540 6.661233 2.193493 6.789465 3.452281 4.857340 3.861178 4.345378 5.781612 0.000000 6.460349 6.284441 5.025221 3.436475 5.181148 2.173834 5.166182 3.925816 5.919652 1.095389 5.882798 3.442654 6.554887 2.180863 6.537429 8.011065 2.500645 4.990707 5.020956 6.283525 0.000000 5.469653 6.735906 5.028301 5.456511 3.435807 5.144652 2.174434 6.612068 3.927524 6.089969 1.095375 7.366207 3.443807 7.140038 2.182001 6.513704 4.477918 2.505968 7.103997 5.023850 6.229721 0.000000 5.262536 5.947460 5.011318 3.435910 6.393909 3.926037 6.629254 2.173515 7.511273 3.441922 7.911176 1.095306 8.663492 2.180804 8.840041 6.692547 5.021326 6.027162 2.511277 7.621367 4.349424 8.324958 0.000000 6.549467 5.346602 5.013777 6.139066 3.433954 5.923997 3.927309 7.513257 2.175275 7.164713 3.444426 8.520485 1.095350 8.371563 2.180736 6.684030 4.989912 5.022843 7.912099 2.525491 7.321609 4.350661 9.560382 0.000000 6.645025 6.911763 5.781332 3.919388 6.602738 3.442749 6.650172 3.442565 7.580525 2.178983 7.659211 2.180331 8.479547 1.095640 8.514572 8.249407 4.345594 6.166835 4.351772 7.820419 2.512607 7.968327 2.513039 9.324511 0.000000 6.802126 6.873873 5.783088 6.584747 3.915977 6.187217 3.442443 7.936516 3.443176 7.271249 2.180431 8.801813 2.179509 8.512205 1.095788 7.353158 5.239081 4.348304 8.429712 4.360226 7.295408 2.512713 9.845099 2.512821 9.382790 0.000000 2.441892 4.318051 4.089906 5.300627 5.185489 6.625427 5.697286 5.254529 5.950236 7.692264 6.834798 6.551962 7.046317 7.663126 7.438671 1.100546 6.973046 5.470792 4.431126 5.918655 8.698947 7.438061 6.843166 7.781286 8.654465 8.406025 0.000000 2.466244 2.650710 2.930716 4.481773 4.036455 5.716254 4.922584 4.768685 4.540828 6.922008 6.049894 6.164624 5.744650 7.113935 6.403700 1.108110 5.912041 5.000707 4.151505 4.303213 7.869681 6.858353 6.659079 6.375844 8.169825 7.408828 1.804365 0.000000 2.487780 4.122154 3.704382 5.290118 4.157215 6.403983 4.617616 5.704896 4.729540 7.653878 5.529201 7.080200 5.622061 7.948008 5.977878 1.099230 6.468186 4.633177 5.165144 4.824296 8.540305 6.163057 7.611343 6.311795 9.006374 6.868778 1.814410 1.814672 0.000000 C13H13PS2 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 0 251.24286099999983 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,3,2;16,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1;2.1/rA:29S1S1PC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4532896 0.3192577 0.2463343 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= 9045 NPrTT= 43737 LenC2= 8071 LenP2D= 24855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.02D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 203 203 203 203 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1639.31646327242 -1639.28343933225 0.033023940167 -1639.44548620256 -0.162046870308 -1638.88089837303 0.564587829525 -1639.59045339067 -0.709555017634 -1639.61606676127 -0.025613370606 -1639.62331557624 -0.007248814966 -1639.62359500832 -0.000279432079 -1639.62373749919 -0.000142490869 -1639.62374538741 -0.000007888222 -1639.62374721492 -0.000001827507 -1639.62373693460 0.000010280316 -1639.62373733234 -0.000000397737 -1639.62373711706 0.000000215274 -1639.62373746814 -0.000000351077 -1639.62373748146 -0.000000013322 -1639.62373748205 -0.000000000584 -1639.62373748224 -0.000000000193 -1639.62373748226 -0.000000000022 -1639.62373748225 0.000000000015 -1639.62373748 20 1.633627563713e+03 -6.619162716469e+03 1.970456244650e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138678. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.08D-14 1.11D-09 XBig12= 5.39D+02 1.41D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.08D-14 1.11D-09 XBig12= 2.02D+02 2.40D+00. 87 vectors produced by pass 2 Test12= 1.08D-14 1.11D-09 XBig12= 9.14D-01 1.22D-01. 87 vectors produced by pass 3 Test12= 1.08D-14 1.11D-09 XBig12= 6.40D-04 2.86D-03. 64 vectors produced by pass 4 Test12= 1.08D-14 1.11D-09 XBig12= 7.29D-08 4.48D-05. 13 vectors produced by pass 5 Test12= 1.08D-14 1.11D-09 XBig12= 8.07D-12 2.84D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.11D-09 XBig12= 1.88D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 428 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.194 6.902 209.329 -14.311 6.372 167.066 383.037 27.855 398.003 -60.840 35.814 442.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1842.900S 2017-09-14T15:10:20.000+02:00 -88.08598 -88.04547 -76.43673 -9.93943 -9.93873 -9.92761 -9.92649 -9.92493 -9.92390 -9.92358 -9.92352 -9.92308 -9.92262 -9.92235 -9.92126 -9.91405 -7.68594 -7.64574 -6.41159 -5.70897 -5.70536 -5.69500 -5.67197 -5.65955 -5.65733 -4.62845 -4.62702 -4.62636 -0.79898 -0.79146 -0.73180 -0.69689 -0.69247 -0.69175 -0.68951 -0.65049 -0.58753 -0.56766 -0.56064 -0.55771 -0.55376 -0.51082 -0.48208 -0.46072 -0.42397 -0.41929 -0.41843 -0.40986 -0.39265 -0.38990 -0.38962 -0.38366 -0.37600 -0.35738 -0.35102 -0.34203 -0.32996 -0.32055 -0.31861 -0.31263 -0.30961 -0.28707 -0.24977 -0.24447 -0.24188 -0.23958 -0.20493 -0.19894 -0.19105 -0.09144 -0.07006 -0.05765 -0.05466 -0.04834 -0.00456 0.00909 0.03120 0.04563 0.08369 0.09054 0.10505 0.10691 0.12016 0.12251 0.12630 0.12956 0.13164 0.13961 0.14379 0.15377 0.15434 0.16817 0.17355 0.19811 0.20390 0.21094 0.22244 0.24453 0.24815 0.25015 0.25293 0.25966 0.26530 0.26894 0.27179 0.28436 0.29393 0.30205 0.30602 0.32350 0.32632 0.33690 0.34379 0.34778 0.35179 0.35762 0.35840 0.36821 0.37228 0.38587 0.38749 0.39599 0.39891 0.40902 0.41435 0.41927 0.42396 0.43656 0.44317 0.44696 0.45176 0.47301 0.48776 0.50872 0.52756 0.53349 0.55481 0.57570 0.58030 0.59945 0.60201 0.60395 0.62042 0.62220 0.63556 0.63959 0.65180 0.65854 0.66413 0.69217 0.69497 0.70739 0.71395 0.77022 0.78315 0.81300 0.83920 0.85635 0.89535 0.90029 0.90680 0.92352 0.93396 0.95520 0.96491 0.99463 1.00160 1.01587 1.03535 1.04576 1.08505 1.10650 1.11372 1.13967 1.16832 1.17175 1.24685 1.24990 1.31455 1.32836 1.47449 1.48140 4.70933 4.75339 4.81448 5.13883 5.16384 5.17234 5.18202 5.21634 5.24575 6.42570 7.32197 7.36216 22.29111 22.30233 22.52079 22.53358 22.53624 22.54708 22.54785 22.62252 22.63006 22.65397 22.66296 22.75829 22.75958 166.83025 191.52383 191.58452 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 S S P C C C C C C C C C C C C C H H H H H H H H H H H H H 0.030786 -0.223185 0.068092 0.013106 0.038257 -0.251563 -0.265857 -0.260502 -0.310393 -0.226851 -0.225565 -0.219930 -0.215462 -0.222191 -0.226115 -0.827101 0.265428 0.268423 0.269781 0.286874 0.234965 0.236089 0.235622 0.236238 0.234657 0.234287 0.264171 0.291313 0.266628 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 P C C C C C C C C C C C C C 0.030786 -0.223185 0.068092 0.013106 0.038257 0.013865 0.002566 0.009278 -0.023519 0.008114 0.010524 0.015692 0.020776 0.012466 0.008172 -0.004989 0.00000 -2.14233211e-01 -1.19807994e+00 -7.92975635e-01 2.24194071e+02 6.90221839e+00 2.09328980e+02 -1.43107406e+01 6.37228035e+00 1.67065693e+02 -12.7543 -8.7898 0.0008 0.0014 0.0028 3.2520 13.9637 28.1805 40.6152 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 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 13.5432 27.3473 40.5686 57.5346 75.6118 98.9654 126.7409 142.2899 158.2117 199.4917 209.8008 227.3635 251.2310 269.4892 318.1043 394.0915 397.7798 404.7736 455.7667 477.2515 502.8447 577.3580 610.1493 612.3436 651.1138 682.6396 691.8634 696.3737 699.0020 760.5186 764.4544 851.9766 859.7511 930.0787 938.1391 972.8538 980.0597 985.0066 985.3334 986.2663 990.2422 1002.2084 1004.8459 1018.3059 1019.9263 1077.1541 1081.3467 1081.7140 1084.7169 1174.3754 1175.0504 1189.9310 1193.1170 1308.4283 1311.6129 1346.7811 1378.0996 1380.7364 1423.8745 1426.5646 1447.0731 1455.7517 1462.7558 1465.1310 1584.7529 1586.7472 1591.8513 1593.2816 2958.5391 3091.6446 3126.7921 3130.0752 3131.8222 3138.0983 3141.0054 3143.4728 3147.4501 3153.8364 3157.1332 3167.4848 3169.3221 3.6402 3.1677 3.8092 5.3436 6.1883 8.8781 4.2650 1.3025 7.5761 4.2626 5.2509 4.7071 5.8192 5.4493 8.6417 2.7936 2.8721 7.9191 13.0957 3.7594 4.1281 11.6009 6.4675 6.6574 7.7831 7.0013 6.3752 1.9912 2.0739 1.6211 1.6011 1.2482 1.2460 1.3689 1.3708 1.1925 1.3837 5.6774 2.2967 2.2496 1.2111 1.3278 1.3242 3.2151 3.1452 1.8971 2.1192 1.9129 2.0996 1.0553 1.0537 1.1244 1.1217 1.3277 1.3174 1.1193 7.8164 8.8456 2.1142 2.1292 1.0513 1.0542 2.0314 2.0161 5.9586 6.0774 5.8395 5.8796 1.0400 1.0893 1.0865 1.0850 1.0877 1.0879 1.0917 1.1066 1.0925 1.0962 1.0967 1.1016 1.1018 0.0004 0.0014 0.0037 0.0104 0.0208 0.0512 0.0404 0.0155 0.1117 0.0999 0.1362 0.1434 0.2164 0.2332 0.5152 0.2556 0.2678 0.7645 1.6027 0.5045 0.6150 2.2784 1.4186 1.4708 1.9441 1.9223 1.7980 0.5689 0.5970 0.5524 0.5513 0.5338 0.5427 0.6977 0.7108 0.6650 0.7831 3.2455 1.3138 1.2893 0.6997 0.7857 0.7878 1.9642 1.9277 1.2968 1.4600 1.3187 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