Gaussian 09 GINC-KIMIK2022 CBGUSER 000224763 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:6,7,15,13,14,11,12,5,4,9,8,10,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,14.1/rA:31OOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s2;s8;s1s3s8;s9;s9;s11;s12;s13s14;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9686.inp" -scrdir="/scratch/" chk=000224763.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000224763 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 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 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 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 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 5 10 8 31 10 5 6 7 16 17 18 19 20 21 22 23 24 9 10 25 11 12 13 26 14 27 15 28 15 29 30 1.467 1.3663 1.4224 0.9922 1.2061 1.5374 1.5299 1.5312 1.1208 1.103 1.1045 1.095 1.0959 1.1035 1.0968 1.0956 1.0962 1.5123 1.5381 1.1222 1.4019 1.4006 1.3971 1.0921 1.3972 1.0989 1.3988 1.0892 1.3988 1.089 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 5 8 5 5 5 6 6 7 1 1 1 4 4 17 4 4 4 19 19 20 4 4 4 22 22 23 2 2 2 9 9 10 8 8 11 1 1 3 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 31 6 7 16 7 16 16 4 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 9 10 25 10 25 25 11 12 12 3 8 8 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 118.4004 110.4574 110.8726 109.0905 107.8867 111.4154 108.4591 109.0314 105.9368 103.5775 110.0757 113.0558 113.4502 110.1694 111.4612 112.127 110.6748 107.3902 107.6009 107.3661 110.9262 111.8909 111.9431 107.1378 106.9575 107.7211 112.4034 107.4476 103.0688 111.6708 110.9328 110.9623 118.9177 121.0483 120.0024 123.8319 108.5967 127.5606 119.9167 119.6057 120.4769 119.8669 120.4721 119.6606 120.1066 119.8459 120.0474 120.1798 119.8393 119.9809 119.9267 120.0356 120.0377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 10 10 10 5 5 31 31 31 6 6 6 7 7 7 16 16 16 5 5 5 7 7 7 16 16 16 5 5 5 6 6 6 16 16 16 2 2 10 10 25 25 2 2 9 9 25 25 8 8 12 12 8 8 11 11 9 9 26 26 9 9 27 27 11 11 28 28 12 12 29 29 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 10 10 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 17 18 3 8 9 10 25 1 17 18 1 17 18 1 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 11 12 11 12 11 12 1 3 1 3 1 3 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 30 -125.9215 114.8723 -2.8975 -1.6204 179.4923 -66.5757 56.6712 173.9252 72.5455 -174.6942 -48.3175 -164.3966 -51.6364 74.7404 -46.0838 66.6765 -166.9468 -178.7669 60.8005 -59.0556 59.5281 -60.9045 179.2394 -60.4843 179.0831 59.227 179.7215 60.1412 -60.892 -57.5452 -177.1255 61.8413 62.1286 -57.4516 -178.4848 -23.7235 158.321 -144.5729 37.4716 91.0829 -86.8725 139.7604 -39.0735 -96.5442 84.6219 27.7834 -151.0505 -178.3614 1.3353 -0.384 179.3126 178.1735 -2.0478 0.24 -179.9813 0.2711 -179.8692 -179.4229 0.4368 0.0171 179.9794 -179.7634 0.1989 -0.0144 179.947 -179.8738 0.0876 -0.1302 179.9084 179.9076 -0.0538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 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= 7503 NPrTT= 38038 LenC2= 6889 LenP2D= 22842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.42D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00226 0.00358 0.00376 0.00513 0.00684 0.01148 0.01520 0.02082 0.02101 0.02105 0.02112 0.02115 0.02117 0.02130 0.02187 0.02828 0.03821 0.04507 0.04798 0.05092 0.05419 0.05464 0.05506 0.05608 0.05649 0.05831 0.06226 0.06863 0.08350 0.11763 0.13878 0.15133 0.15714 0.15961 0.15978 0.15999 0.16000 0.16001 0.16006 0.16012 0.16037 0.16090 0.16163 0.16493 0.16762 0.18820 0.20427 0.21976 0.22048 0.23214 0.23965 0.24263 0.25082 0.26509 0.28493 0.29380 0.29526 0.30182 0.30906 0.31416 0.31783 0.33011 0.33258 0.33283 0.33660 0.34050 0.34053 0.34145 0.34236 0.34319 0.34616 0.34912 0.34925 0.34993 0.35417 0.37208 0.40599 0.41758 0.42305 0.45538 0.45881 0.46153 0.46563 0.49398 0.56528 0.85925 RFO step: Lambda=-1.69050963D-07. 1 2 3 0.00263518 0.00000379 0.00000000 0.00000272 0.00000012 0.00000012 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 A51 A52 A53 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 D69 D70 D71 2.83849 2.59980 2.74670 1.88577 2.37460 2.90826 2.92008 2.92746 2.09547 2.08441 2.08874 2.08826 2.09042 2.08671 2.08727 2.09063 2.09145 2.91007 2.91644 2.08843 2.67183 2.67870 2.67180 2.06756 2.66912 2.07131 2.67137 2.07105 2.67417 2.07099 2.07087 2.06184 1.87246 1.95298 1.89118 1.88112 1.94627 1.89624 1.89413 1.92820 1.81819 1.89302 1.94702 1.94630 1.92636 1.92641 1.93574 1.94784 1.88599 1.87797 1.88766 1.92485 1.95301 1.93657 1.88172 1.87819 1.88692 1.96319 1.88971 1.88386 1.92713 1.90947 1.88854 2.09477 2.10174 2.08661 2.18972 1.96010 2.13335 2.09706 2.07415 2.11158 2.09814 2.09026 2.09476 2.09965 2.08876 2.09474 2.09764 2.09018 2.09536 2.08720 2.09833 2.09763 -1.88864 2.30150 0.24949 -0.07111 3.07524 -1.83697 0.29742 2.33802 1.10036 3.11408 -1.00627 -3.02991 -1.01620 1.14664 -0.98341 1.03030 -3.09004 3.11239 1.02272 -1.08332 0.99091 -1.09877 3.07838 -1.09595 3.09756 0.99152 3.09471 1.00018 -1.10902 -1.03153 -3.12606 1.04792 1.05657 -1.03796 3.13603 0.23012 -2.89924 -1.88299 1.27084 2.32354 -0.80582 2.83947 -0.29754 -1.28743 1.85874 0.80190 -2.33511 3.14086 -0.03027 -0.01286 3.09920 3.13900 -0.00992 0.00958 -3.13934 0.00665 3.13898 -3.10476 0.02757 -0.00006 -3.13766 -3.13430 0.01127 0.00292 3.13670 -3.12938 0.00440 -0.00620 -3.13999 3.13139 -0.00240 0.00000 -0.00013 -0.00003 0.00006 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00013 -0.00001 0.00001 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00001 0.00001 0.00006 -0.00002 0.00001 -0.00004 0.00004 0.00000 -0.00004 0.00006 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00006 -0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00008 0.00030 0.00003 0.00001 -0.00009 0.00008 -0.00004 -0.00005 0.00006 0.00000 0.00003 0.00006 -0.00003 0.00000 0.00003 -0.00001 -0.00013 0.00008 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00005 0.00001 0.00000 0.00002 0.00000 0.00006 -0.00010 -0.00031 0.00036 -0.00016 -0.00007 0.00005 0.00014 -0.00043 0.00027 -0.00002 0.00015 0.00005 -0.00001 0.00013 -0.00022 0.00007 -0.00008 0.00004 0.00006 -0.00011 -0.00007 0.00007 0.00011 0.00001 -0.00001 -0.00024 0.00004 0.00005 0.00032 -0.00001 -0.00017 0.00001 0.00005 -0.00006 -0.00013 0.00002 0.00011 0.00003 -0.00006 0.00003 0.00005 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00001 0.00002 -0.00276 -0.00288 -0.00299 0.00053 0.00075 -0.00154 -0.00127 -0.00141 0.00100 0.00116 0.00129 0.00096 0.00113 0.00126 0.00124 0.00140 0.00153 0.00148 0.00164 0.00167 0.00128 0.00144 0.00147 0.00112 0.00128 0.00131 0.00051 0.00049 0.00050 0.00032 0.00030 0.00031 0.00043 0.00040 0.00042 0.00059 0.00067 0.00048 0.00056 0.00049 0.00058 0.00084 0.00105 0.00077 0.00098 0.00085 0.00105 0.00000 0.00013 -0.00009 0.00005 -0.00005 0.00013 0.00003 0.00021 0.00009 -0.00002 -0.00005 -0.00016 0.00002 0.00000 -0.00016 -0.00018 -0.00004 0.00004 0.00007 0.00014 -0.00002 -0.00009 0.00000 -0.00007 -0.00002 -0.00029 -0.00021 0.00011 -0.00004 0.00004 -0.00006 -0.00012 0.00007 0.00000 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 -0.00007 -0.00002 0.00027 -0.00021 0.00009 -0.00011 -0.00003 -0.00002 -0.00004 -0.00004 -0.00001 -0.00010 -0.00003 -0.00003 -0.00002 -0.00002 0.00011 -0.00007 0.00015 0.00002 -0.00002 -0.00005 0.00002 -0.00012 -0.00012 0.00008 0.00005 -0.00020 0.00033 -0.00015 -0.00001 0.00009 -0.00005 -0.00005 -0.00008 0.00009 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-0.00004 -0.00003 0.00015 -0.00012 0.00007 -0.00009 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00005 -0.00002 -0.00003 0.00000 -0.00002 0.00017 -0.00017 -0.00016 0.00038 -0.00018 -0.00012 0.00006 0.00002 -0.00055 0.00035 0.00003 -0.00005 0.00037 -0.00016 0.00012 -0.00014 0.00003 -0.00012 -0.00004 0.00015 -0.00013 0.00008 0.00005 0.00015 -0.00007 -0.00008 -0.00036 -0.00013 0.00036 0.00033 -0.00009 -0.00010 0.00006 -0.00007 0.00001 0.00000 0.00008 -0.00008 0.00000 -0.00013 0.00013 -0.00001 0.00006 -0.00004 0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00401 -0.00388 -0.00388 0.00058 0.00080 -0.00516 -0.00507 -0.00507 0.00137 0.00143 0.00146 0.00138 0.00144 0.00147 0.00150 0.00157 0.00159 0.00254 0.00271 0.00260 0.00225 0.00241 0.00230 0.00226 0.00243 0.00231 0.00197 0.00182 0.00183 0.00195 0.00180 0.00182 0.00197 0.00182 0.00183 0.00294 0.00307 0.00312 0.00325 0.00310 0.00323 0.00215 0.00236 0.00183 0.00204 0.00185 0.00206 0.00012 0.00011 -0.00001 -0.00002 -0.00016 -0.00024 -0.00003 -0.00011 0.00005 -0.00002 0.00006 -0.00001 0.00003 0.00023 0.00011 0.00031 -0.00005 -0.00007 0.00002 0.00000 0.00001 0.00003 -0.00019 -0.00017 2.83848 2.59960 2.74678 1.88591 2.37457 2.90821 2.92010 2.92730 2.09549 2.08447 2.08871 2.08826 2.09047 2.08669 2.08725 2.09059 2.09143 2.91022 2.91632 2.08850 2.67174 2.67869 2.67178 2.06753 2.66909 2.07129 2.67132 2.07103 2.67414 2.07099 2.07086 2.06201 1.87229 1.95281 1.89157 1.88094 1.94615 1.89631 1.89415 1.92764 1.81854 1.89305 1.94697 1.94667 1.92620 1.92654 1.93560 1.94787 1.88587 1.87793 1.88781 1.92471 1.95309 1.93662 1.88188 1.87812 1.88684 1.96283 1.88958 1.88422 1.92746 1.90938 1.88844 2.09483 2.10167 2.08662 2.18972 1.96018 2.13328 2.09707 2.07402 2.11171 2.09813 2.09032 2.09471 2.09966 2.08872 2.09477 2.09765 2.09016 2.09537 2.08719 2.09835 2.09762 -1.89266 2.29762 0.24561 -0.07053 3.07604 -1.84213 0.29236 2.33295 1.10173 3.11551 -1.00481 -3.02854 -1.01476 1.14810 -0.98191 1.03187 -3.08845 3.11493 1.02542 -1.08073 0.99315 -1.09636 3.08068 -1.09369 3.09999 0.99383 3.09668 1.00199 -1.10719 -1.02958 -3.12426 1.04974 1.05854 -1.03614 3.13786 0.23306 -2.89617 -1.87987 1.27409 2.32664 -0.80259 2.84162 -0.29518 -1.28560 1.86078 0.80375 -2.33305 3.14098 -0.03015 -0.01287 3.09918 3.13884 -0.01016 0.00955 -3.13945 0.00670 3.13897 -3.10470 0.02756 -0.00003 -3.13743 -3.13419 0.01158 0.00287 3.13663 -3.12936 0.00440 -0.00619 -3.13996 3.13120 -0.00256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000023 0.008387 0.002636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.221416e-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 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 5 10 8 31 10 5 6 7 16 17 18 19 20 21 22 23 24 9 10 25 11 12 13 26 14 27 15 28 15 29 30 1.5021 1.3758 1.4535 0.9979 1.2566 1.539 1.5452 1.5491 1.1089 1.103 1.1053 1.1051 1.1062 1.1042 1.1045 1.1063 1.1067 1.5399 1.5433 1.1051 1.4139 1.4175 1.4139 1.0941 1.4124 1.0961 1.4136 1.096 1.4151 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 8 5 5 5 6 6 7 1 1 1 4 4 17 4 4 4 19 19 20 4 4 4 22 22 23 2 2 2 9 9 10 8 8 11 1 1 3 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 31 6 7 16 7 16 16 4 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 9 10 25 10 25 25 11 12 12 3 8 8 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 118.1346 107.2841 111.8973 108.3568 107.7801 111.5129 108.6467 108.5259 110.4775 104.1748 108.4619 111.5559 111.5147 110.3722 110.3754 110.9096 111.6032 108.0594 107.5998 108.1552 110.2857 111.8991 110.9573 107.8148 107.6123 108.1128 112.4825 108.2725 107.937 110.4164 109.4048 108.2054 120.0216 120.4209 119.5538 125.4615 112.3056 122.2322 120.1529 118.8402 120.9848 120.2145 119.7634 120.0208 120.3013 119.6769 120.0197 120.1857 119.7584 120.0555 119.5877 120.2257 120.1851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D69 D70 10 10 10 5 5 31 31 31 6 6 6 7 7 7 16 16 16 5 5 5 7 7 7 16 16 16 5 5 5 6 6 6 16 16 16 2 2 10 10 25 25 2 2 9 9 25 25 8 8 12 12 8 8 11 11 9 9 26 26 9 9 27 27 11 11 28 28 12 12 29 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 10 10 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 17 18 3 8 9 10 25 1 17 18 1 17 18 1 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 11 12 11 12 11 12 1 3 1 3 1 3 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 -108.2113 131.8663 14.295 -4.0742 176.1983 -105.2507 17.0411 133.9585 63.0462 178.4235 -57.6551 -173.6013 -58.224 65.6974 -56.3452 59.0321 -177.0465 178.3268 58.5973 -62.0699 56.7747 -62.9548 176.378 -62.7933 177.4772 56.81 177.3138 57.3058 -63.5423 -59.1023 -179.1102 60.0416 60.5372 -59.4708 179.6811 13.1849 -166.1141 -107.8873 72.8137 133.1291 -46.1699 162.6899 -17.0477 -73.7644 106.498 45.9456 -133.792 179.9581 -1.7341 -0.7368 177.571 179.8513 -0.5685 0.549 -179.8708 0.3812 179.8506 -177.8898 1.5796 -0.0033 -179.7749 -179.5824 0.646 0.1672 179.7199 -179.3004 0.2524 -0.3553 -179.9082 179.4157 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:6,7,15,13,14,11,12,5,4,9,8,10,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,14.1/rA:31OOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s2;s8;s1s3s8;s9;s9;s11;s12;s13s14;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.458697 0.000000 2.270795 2.833781 0.000000 2.398788 5.789067 3.904842 0.000000 1.466963 4.715765 2.750918 1.537424 0.000000 3.000026 5.902549 3.901258 1.529855 2.525896 0.000000 3.738119 7.146034 5.041144 1.531159 2.499591 2.528931 0.000000 2.360744 1.422376 2.466261 4.594406 3.752131 4.670643 6.035946 0.000000 3.237228 2.439236 3.264473 4.992192 4.543962 4.640493 6.510540 1.512304 0.000000 1.366311 2.387680 1.206114 3.487272 2.434219 3.649164 4.816417 1.538146 2.524068 0.000000 4.589015 2.783144 4.316794 6.389686 5.916157 5.958969 7.908336 2.510518 1.401889 3.743690 0.000000 3.257148 3.716476 3.632982 4.341855 4.319761 3.696324 5.843312 2.536447 1.400582 2.935208 2.427040 0.000000 5.631501 4.167304 5.392083 7.113053 6.876856 6.445437 8.623645 3.798921 2.422959 4.883168 1.397078 2.799021 0.000000 4.613310 4.839329 4.864032 5.353820 5.566487 4.443561 6.784495 3.815569 2.421364 4.296346 2.797392 1.397247 2.421841 0.000000 5.643204 5.021588 5.621866 6.673559 6.731113 5.803506 8.132587 4.309669 2.797904 5.107318 2.422575 2.423608 1.398770 1.398765 0.000000 2.501805 5.839229 4.459622 1.120803 2.162951 2.163904 2.172523 4.549852 4.898458 3.756739 6.269308 4.235322 6.964804 5.213295 6.516718 0.000000 2.031788 5.066481 3.403028 2.215480 1.102953 3.504949 2.720749 4.248408 5.262871 3.053207 6.599445 5.198777 7.658978 6.493672 7.615444 2.581330 0.000000 2.117605 4.780810 2.295275 2.221511 1.104502 2.739402 2.913392 4.012934 4.776329 2.502005 6.085516 4.602080 7.037459 5.806233 6.920256 3.107754 1.810111 0.000000 3.950261 6.840605 4.972584 2.182974 3.488733 1.095026 2.791958 5.546135 5.335552 4.665487 6.594418 4.207771 6.904930 4.685225 6.076903 2.514798 4.364463 3.778321 0.000000 3.485482 6.140883 3.771150 2.191941 2.805987 1.095947 2.813147 5.063947 5.066121 3.866064 6.330858 4.211323 6.817246 4.917937 6.208704 3.098064 3.804624 2.573183 1.765656 0.000000 2.678164 5.129810 3.474197 2.179492 2.773349 1.103482 3.490543 3.857368 3.615326 3.081392 4.898192 2.601708 5.343786 3.371875 4.718089 2.499116 3.817269 3.016004 1.774126 1.772202 0.000000 4.552083 7.965822 5.924691 2.178751 3.467146 2.769424 1.096772 6.765522 7.059879 5.646170 8.437801 6.218577 9.016566 6.988491 8.375381 2.528607 3.751058 3.900722 2.582795 3.139907 3.783445 0.000000 3.989586 7.389032 5.468621 2.189889 2.763921 3.492140 1.095576 6.346532 7.006989 5.171664 8.406717 6.484099 9.225432 7.519055 8.835785 2.512092 2.529450 3.317478 3.791046 3.833778 4.342176 1.763901 0.000000 4.159487 7.390027 4.983746 2.191031 2.771066 2.818240 1.096226 6.395079 6.892367 5.023784 8.270301 6.263304 8.994932 7.197754 8.523086 3.103129 3.044282 2.756068 3.178593 2.659960 3.830539 1.762372 1.770064 0.000000 2.452779 2.001068 3.304616 4.681077 3.902577 5.019719 6.088746 1.122173 2.181506 2.204581 3.060520 3.057363 4.306275 4.302860 4.809614 4.398674 4.183266 4.419037 5.821516 5.586921 4.282043 6.793542 6.245717 6.601285 0.000000 5.014413 2.417320 4.570962 7.052414 6.382230 6.771765 8.551585 2.698911 2.161216 4.059798 1.092145 3.413960 2.166187 3.889485 3.415340 6.941254 6.945088 6.520342 7.488887 7.106010 5.755512 9.168539 8.961496 8.889934 3.158226 0.000000 2.577564 4.093518 3.358873 3.268806 3.425738 2.643800 4.758918 2.760214 2.174894 2.637471 3.426365 1.098884 3.897880 2.163210 3.416880 3.199425 4.352097 3.789678 3.193239 3.274114 1.577765 5.120122 5.426506 5.211166 3.173853 4.325211 0.000000 6.645177 4.793858 6.283952 8.196458 7.916158 7.525272 9.708427 4.666472 3.409593 5.831399 2.157002 3.888185 1.089164 3.409431 2.160674 8.039669 8.671825 8.049333 7.973618 7.867477 6.424215 10.105494 10.300426 10.067968 5.133417 2.493060 4.987043 0.000000 5.060170 5.810014 5.464108 5.307028 5.801822 4.224536 6.621160 4.691131 3.407880 4.942282 3.886400 2.156954 3.408838 1.089009 2.159831 5.166330 6.772467 6.054872 4.219598 4.716016 3.269952 6.661293 7.434392 7.042119 5.129013 4.978485 2.482922 4.309157 0.000000 6.662550 6.078311 6.631927 7.509682 7.689641 6.529283 8.922207 5.398414 3.886693 6.163157 3.408986 3.409786 2.160239 2.160256 1.088790 7.340669 8.603048 7.865863 6.666722 6.912463 5.482905 9.070412 9.673225 9.308397 5.875125 4.315151 4.313562 2.489115 2.487970 0.000000 3.831046 0.992240 2.569795 6.024931 4.926812 5.973033 7.344377 1.998562 2.699498 2.548122 2.933375 3.888423 4.207510 4.920319 5.051575 6.237749 5.380775 4.771813 6.940707 6.042576 5.208455 8.177405 7.677009 7.453725 2.858740 2.598199 4.293984 4.789788 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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 H 1S|2S|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|30 H 1S|2S|31 H 1S|2S 1.13235 0.85929 0.94811 0.89001 1.01227 1.22789 1.20187 0.16472 0.44322 0.37157 1.13229 0.85951 0.94422 0.89577 1.29318 1.11527 1.05384 0.49550 0.37301 0.26265 1.13245 0.85922 0.97467 0.82743 1.27693 1.05207 1.08455 0.41931 0.36272 0.20808 1.17432 0.81420 0.72794 0.52766 0.87016 0.84360 0.90577 0.02733 0.01905 0.12685 1.17442 0.81407 0.74820 0.63722 0.69304 0.92894 0.96721 0.03587 0.11173 0.20022 1.17422 0.81426 0.72466 0.69874 0.91467 0.90414 0.90408 0.19103 0.18941 0.18297 1.17422 0.81432 0.72514 0.68803 0.87072 0.92676 0.92561 0.12893 0.23582 0.22665 1.17435 0.81394 0.74089 0.61313 0.85213 0.79668 0.93999 0.07281 0.05611 0.21617 1.17436 0.81392 0.75742 0.38580 0.91819 0.90946 0.78023 -0.16312 -0.12308 0.19957 1.17456 0.81381 0.80823 0.23772 0.88660 0.73969 0.85000 0.06042 0.17198 0.07643 1.17436 0.81404 0.75147 0.54710 0.91658 0.95316 0.75999 0.07127 0.18544 0.23299 1.17434 0.81392 0.75251 0.53535 0.94773 0.91868 0.76845 0.14442 0.01990 0.23181 1.17439 0.81412 0.75631 0.51275 0.94425 0.91951 0.75660 0.15922 -0.05506 0.23770 1.17438 0.81410 0.75581 0.51064 0.92353 0.94103 0.75848 -0.01789 0.13512 0.24050 1.17439 0.81414 0.75628 0.52036 0.92576 0.93390 0.76033 0.03633 0.08628 0.23856 0.50947 0.27294 0.51597 0.25755 0.50769 0.25361 0.51459 0.26312 0.51309 0.26999 0.51932 0.26451 0.51363 0.26239 0.51497 0.26401 0.51355 0.27138 0.50324 0.22543 0.51315 0.20962 0.51804 0.28208 0.51904 0.24777 0.51924 0.24890 0.51911 0.24764 0.48042 0.16460 -1.2891 2.4195 0.4011 2.7706 -75.2802 -90.8805 -94.5500 0.3982 -3.9120 -0.3845 11.6233 -3.9769 -7.6464 0.3982 -3.9120 -0.3845 43.7508 14.5378 15.5970 15.4316 -1.8780 -2.3107 9.4578 -10.7190 -2.7115 6.2034 -3527.6265 -1261.7353 -255.8942 61.5163 6.5092 56.7499 12.7591 41.9242 -17.7436 -798.9564 -695.6740 -256.0640 -5.5442 -23.2579 -18.5194 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 0 192.12659999999994 AuxInfo=1/0/N:6,7,15,13,14,11,12,5,4,9,8,10,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,14.1/rA:31OOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s2;s8;s1s3s8;s9;s9;s11;s12;s13s14;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.638103 0.000000 2.340430 2.711904 0.000000 2.498415 5.816620 3.794946 0.000000 1.502064 4.886867 2.830342 1.538984 0.000000 3.029908 5.542522 3.588093 1.545239 2.555393 0.000000 3.842976 7.178661 4.883197 1.549145 2.503996 2.557984 0.000000 2.426161 1.453489 2.455504 4.660911 3.833451 4.539926 6.105709 0.000000 3.074026 2.489156 3.413264 4.763301 4.415189 4.338981 6.299912 1.539942 0.000000 1.375757 2.429217 1.256586 3.446082 2.469367 3.452762 4.768224 1.543315 2.532067 0.000000 4.309447 2.821076 4.053014 5.741345 5.527579 4.985153 7.237520 2.559131 1.413869 3.526818 0.000000 3.143719 3.794872 4.282842 4.430941 4.378795 4.180995 5.965921 2.567363 1.417509 3.218590 2.446515 0.000000 5.294924 4.228942 5.269322 6.328082 6.415161 5.422254 7.796897 3.861460 2.450766 4.724716 1.413855 2.823299 0.000000 4.400533 4.931132 5.449144 5.172509 5.459165 4.697909 6.637307 3.866726 2.453454 4.500384 2.825722 1.412440 2.444654 0.000000 5.337180 5.110035 5.869212 6.081200 6.389992 5.294969 7.527978 4.377246 2.837310 5.126430 2.452382 2.451018 1.413629 1.415110 0.000000 2.687553 6.096347 4.472257 1.108875 2.154139 2.170961 2.172800 4.785397 4.696682 3.836714 5.767212 4.048225 6.220112 4.675116 5.746965 0.000000 2.069853 5.495901 3.648234 2.198296 1.103021 3.521613 2.746063 4.422984 5.125064 3.195017 6.352321 4.967855 7.259975 6.087928 7.150250 2.502804 0.000000 2.128246 4.821916 2.358255 2.199520 1.105315 2.808751 2.808998 4.049066 4.801726 2.521906 5.754702 5.047169 6.739542 6.148731 6.915277 3.090785 1.813068 0.000000 4.032748 6.505058 4.660605 2.190427 3.512707 1.105058 2.784693 5.482692 5.059550 4.511819 5.581326 4.718906 5.765733 4.940607 5.467199 2.529992 4.364368 3.817456 0.000000 3.414448 5.516292 3.258563 2.198082 2.808795 1.106204 2.842763 4.753171 4.748120 3.522163 5.244071 4.887622 5.799778 5.483303 5.911646 3.099378 3.832545 2.608878 1.789622 0.000000 2.730274 4.765179 3.274899 2.205347 2.845900 1.104238 3.526245 3.737637 3.315469 2.940894 3.912657 3.197027 4.331378 3.702086 4.240716 2.509214 3.849990 3.191089 1.782812 1.790044 0.000000 4.670993 7.951191 5.730340 2.192331 3.474324 2.802521 1.104534 6.836911 6.816800 5.587561 7.666068 6.348240 8.044604 6.804952 7.649760 2.515117 3.756383 3.826843 2.574082 3.198514 3.804147 0.000000 4.116706 7.625010 5.410677 2.214094 2.748194 3.530474 1.106313 6.512260 6.837337 5.198142 7.905231 6.433122 8.525322 7.185051 8.203649 2.533318 2.526594 3.160957 3.806644 3.859791 4.389546 1.786510 0.000000 4.204357 7.240477 4.715836 2.202547 2.785655 2.821230 1.106750 6.341890 6.665998 4.887176 7.502176 6.547764 8.145294 7.279352 8.046264 3.102366 3.135097 2.636670 3.135567 2.657191 3.851853 1.784559 1.791685 0.000000 2.583729 2.079273 3.213082 5.003496 4.052525 5.177351 6.417801 1.105147 2.173391 2.160766 3.341490 2.775948 4.535584 4.135927 4.857843 4.969155 4.382180 4.423283 6.113716 5.506919 4.441353 7.189847 6.652680 6.756456 0.000000 4.747225 2.410770 3.952877 6.308771 5.932245 5.516656 7.752829 2.738114 2.165287 3.699930 1.094106 3.431374 2.188329 3.919305 3.448988 6.486164 6.776436 5.973374 6.191101 5.572236 4.515322 8.255599 8.435081 7.880335 3.603987 0.000000 2.668018 4.164936 4.354591 3.996882 3.861705 4.137226 5.483151 2.767124 2.180215 3.162158 3.439313 1.096091 3.919385 2.178425 3.443856 3.464249 4.251202 4.690177 4.718687 4.935910 3.343132 5.922221 5.787278 6.165318 2.648127 4.333845 0.000000 6.275779 4.846506 5.976599 7.233236 7.349251 6.195725 8.657199 4.733895 3.441028 5.590859 2.175880 3.919218 1.095952 3.439354 2.179369 7.190053 8.240542 7.582186 6.471698 6.463878 5.140037 8.864893 9.444485 8.934960 5.460983 2.519902 5.015307 0.000000 4.894690 5.910004 6.256096 5.354549 5.814849 5.033394 6.720259 4.741508 3.444405 5.250895 3.921613 2.175462 3.439340 1.095922 2.181062 4.663629 6.330459 6.628324 5.114168 5.950936 4.173427 6.769647 7.192654 7.487211 4.864347 5.015072 2.504807 4.347458 0.000000 6.336797 6.173521 6.897016 6.842947 7.307216 5.993173 8.219426 5.473101 3.933168 6.186204 3.445797 3.444342 2.181501 2.182401 1.095858 6.448890 8.065364 7.855470 5.989505 6.637987 5.000485 8.216134 8.920056 8.770188 5.932759 4.357330 4.349490 2.513598 2.514984 0.000000 3.673397 0.997908 2.113565 5.633595 4.691578 5.268352 6.888951 1.992570 3.019282 2.318528 3.229355 4.333414 4.617972 5.446958 5.567262 6.088051 5.385948 4.413173 6.256861 5.051620 4.606265 7.681741 7.395389 6.806065 2.788145 2.687787 4.698995 5.155283 6.435265 6.614683 0.000000 0.8269018 0.3938817 0.3057788 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= 180 180 180 180 180 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 6945 LenP2D= 23065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.08D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.310233646088 -691.313657631945 -0.003423985857 -691.527469474455 -0.213811842510 -691.539681878890 -0.012212404435 -691.639920363822 -0.100238484932 -691.642364125362 -0.002443761540 -691.642632707592 -0.000268582230 -691.642732722302 -0.000100014710 -691.642738872983 -0.000006150681 -691.642721859104 0.000017013879 -691.642722137945 -0.000000278840 -691.642722120897 0.000000017048 -691.642722184463 -0.000000063565 -691.642722193199 -0.000000008736 -691.642722193623 -0.000000000425 -691.642722193667 -0.000000000043 -691.642722193679 -0.000000000012 -691.642722194 17 6.889995646638e+02 -3.609547331642e+03 1.231217397350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.07164990e-01 9.51892905e-01 1.57810077e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 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 1 1 1 0.001340833 0.002691560 0.013810256 0.015178011 -0.026368373 -0.007293129 -0.004192885 -0.019015678 -0.066717508 -0.004350297 -0.003004392 0.004683746 -0.005940158 0.002830525 0.007154691 0.006933209 0.001429709 -0.000029700 -0.004049392 0.003503788 0.002295778 -0.008395809 -0.002017279 0.009481905 -0.003457588 -0.001762304 0.003208268 0.015173650 0.013240554 0.060664967 0.004927491 -0.008786714 0.000213314 -0.009220296 0.003571377 0.001198009 0.009409393 -0.000492665 -0.001005238 -0.004080495 0.008975506 -0.000533580 0.006568017 0.008962895 -0.001341685 -0.002641549 -0.003110450 -0.006700033 -0.005711951 0.001991123 -0.001123451 -0.000840378 0.001339602 -0.000192169 -0.001591418 0.006037191 0.002597602 -0.002701556 -0.002398915 -0.006118264 -0.005141005 0.002724749 -0.002695916 -0.000958774 0.005514134 0.001236042 -0.002927983 -0.004605651 0.004231739 -0.001076207 -0.001878504 -0.006760109 -0.003813677 0.005961570 -0.011494210 -0.000447091 -0.001819605 0.000361574 0.008069976 -0.002336944 0.002583058 0.004504468 -0.000471540 -0.000323085 -0.001729288 0.004499625 -0.000461177 0.002805896 0.003884720 -0.000670676 -0.001643147 0.000910386 -0.000261016 0.066717508 0.011231071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.660230513542 -691.660265689159 -0.000035175618 -691.660263739314 0.000001949845 -691.660266150778 -0.000002411464 -691.660266207759 -0.000000056981 -691.660266230881 -0.000000023121 -691.660266231824 -0.000000000943 -691.660266231877 -0.000000000054 -691.660266231878 -0.000000000001 -691.660266232 9 6.882237839743e+02 -3.603723044808e+03 1.228828574803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 H 1S 2S 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|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|30 H 1S|2S|31 H 1S|2S 1.13238 0.85929 0.94937 0.89556 1.02975 1.20171 1.19010 0.21456 0.40474 0.37487 1.13233 0.85947 0.94418 0.91702 1.19874 1.15263 1.09223 0.45176 0.40310 0.30311 1.13254 0.85916 0.97430 0.86251 1.25837 1.06576 1.05127 0.42204 0.36986 0.26265 1.17434 0.81420 0.72898 0.52999 0.86393 0.84988 0.89728 0.02960 0.06518 0.09214 1.17447 0.81406 0.74976 0.63825 0.66692 0.93092 0.97114 0.05100 0.09676 0.20536 1.17424 0.81433 0.72382 0.70330 0.91458 0.91715 0.87708 0.20431 0.20664 0.15582 1.17426 0.81434 0.72395 0.69761 0.86222 0.92175 0.91897 0.12893 0.23278 0.21995 1.17438 0.81396 0.73731 0.65459 0.83336 0.82432 0.91632 0.06691 0.07253 0.20334 1.17441 0.81396 0.75592 0.40560 0.84184 0.87394 0.86470 0.04573 -0.12534 -0.03924 1.17465 0.81393 0.80844 0.25407 0.88898 0.73870 0.80542 0.05579 0.15883 0.08545 1.17439 0.81405 0.75280 0.55450 0.83055 0.92507 0.85459 0.13631 0.13705 0.19945 1.17438 0.81407 0.75155 0.55166 0.85213 0.89700 0.86594 0.20609 0.03829 0.21655 1.17442 0.81415 0.75587 0.52236 0.84447 0.89589 0.86186 0.19966 -0.01183 0.16249 1.17442 0.81416 0.75556 0.51855 0.83245 0.91041 0.86024 0.10671 0.11510 0.13887 1.17443 0.81418 0.75571 0.53335 0.83685 0.91611 0.84838 0.15096 0.12764 0.08164 0.51477 0.27254 0.51533 0.26004 0.50779 0.25564 0.51066 0.27514 0.50885 0.27804 0.51059 0.24537 0.50986 0.26534 0.51085 0.27591 0.50913 0.27692 0.51008 0.22750 0.51125 0.22299 0.51407 0.23903 0.51587 0.25760 0.51618 0.25774 0.51590 0.25588 0.47232 0.16097 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 O O O 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 H H H -0.252316 -0.454577 -0.258452 -0.045516 -0.298650 -0.691280 -0.694760 -0.297020 0.388457 0.215742 -0.378753 -0.367673 -0.219352 -0.226480 -0.239245 0.212690 0.224635 0.236576 0.214199 0.213113 0.244045 0.224800 0.213241 0.213949 0.262421 0.265762 0.246893 0.226537 0.226082 0.228224 0.366709 0.00000 -1.02966707e+00 1.05432990e+00 3.03888939e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6172 2.6798 0.7724 3.8246 -83.0538 -91.8957 -88.3312 3.8877 -6.1310 0.1686 4.7064 -4.1355 -0.5710 3.8877 -6.1310 0.1686 7.2615 14.3351 -4.4049 13.4753 15.9516 -13.9465 19.4590 -7.8695 1.7751 5.7235 -3202.9951 -1333.0863 -426.9063 43.4309 -90.8611 43.2172 -5.7497 -14.9658 -26.4132 -757.0671 -598.5019 -276.0394 -29.0256 -11.3493 -17.4444 0 -691.6602662 5.225E-9 3.82E-5 3.4991215,-3.07461,-0.4245115,2.8904289,-4.5582257,0.1253825 C01 [X(C12H16O3)] -1.0296671 1.0543299 0.3038889 @ 0.000053597 -0.000046326 -0.000112368 0.000070770 0.000055953 0.000050101 -0.000003721 -0.000000003 0.000029604 0.000016522 -0.000017519 -0.000026509 0.000000467 -0.000021902 -0.000018507 -0.000033409 0.000007659 0.000011761 0.000013849 -0.000007084 0.000043695 -0.000129650 -0.000157363 -0.000026958 0.000104897 0.000123528 -0.000034634 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AuxInfo=1/0/N:6,7,15,13,14,11,12,5,4,9,8,10,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,14.1/rA:31OOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s2;s8;s1s3s8;s9;s9;s11;s12;s13s14;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000224763 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:6,7,15,13,14,11,12,5,4,9,8,10,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,14.1/rA:31OOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s2;s8;s1s3s8;s9;s9;s11;s12;s13s14;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20872.inp" -scrdir="/scratch/" chk=000224763-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 000224763 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 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 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 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| 0.000300 0.000063 0.063377 0.018825 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.688239e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 995.0103814261 182 424 182 56 56 IExCor= 1009 DFT=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 0 192.12659999999994 AuxInfo=1/0/N:6,7,15,13,14,11,12,5,4,9,8,10,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,14.1/rA:31OOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s2;s8;s1s3s8;s9;s9;s11;s12;s13s14;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.638103 0.000000 2.340430 2.711904 0.000000 2.498416 5.816621 3.794946 0.000000 1.502064 4.886867 2.830342 1.538984 0.000000 3.029908 5.542522 3.588094 1.545239 2.555393 0.000000 3.842977 7.178662 4.883198 1.549145 2.503996 2.557984 0.000000 2.426161 1.453489 2.455504 4.660911 3.833451 4.539926 6.105710 0.000000 3.074026 2.489156 3.413264 4.763302 4.415189 4.338981 6.299912 1.539942 0.000000 1.375756 2.429218 1.256586 3.446082 2.469367 3.452762 4.768224 1.543316 2.532067 0.000000 4.309446 2.821077 4.053013 5.741344 5.527578 4.985153 7.237520 2.559130 1.413869 3.526818 0.000000 3.143719 3.794873 4.282842 4.430941 4.378795 4.180995 5.965921 2.567363 1.417510 3.218591 2.446516 0.000000 5.294924 4.228943 5.269322 6.328083 6.415161 5.422255 7.796898 3.861460 2.450766 4.724716 1.413856 2.823300 0.000000 4.400533 4.931132 5.449144 5.172509 5.459165 4.697909 6.637307 3.866725 2.453454 4.500384 2.825722 1.412440 2.444654 0.000000 5.337180 5.110036 5.869212 6.081200 6.389992 5.294969 7.527978 4.377245 2.837311 5.126430 2.452382 2.451018 1.413629 1.415109 0.000000 2.687553 6.096347 4.472257 1.108876 2.154138 2.170961 2.172800 4.785397 4.696682 3.836714 5.767212 4.048224 6.220112 4.675116 5.746965 0.000000 2.069854 5.495901 3.648235 2.198296 1.103022 3.521613 2.746063 4.422985 5.125064 3.195018 6.352321 4.967855 7.259976 6.087928 7.150250 2.502804 0.000000 2.128247 4.821916 2.358255 2.199520 1.105315 2.808751 2.808998 4.049066 4.801726 2.521906 5.754701 5.047169 6.739543 6.148731 6.915278 3.090785 1.813068 0.000000 4.032749 6.505059 4.660606 2.190427 3.512707 1.105058 2.784693 5.482692 5.059550 4.511819 5.581325 4.718906 5.765733 4.940607 5.467199 2.529991 4.364368 3.817456 0.000000 3.414448 5.516292 3.258563 2.198083 2.808795 1.106205 2.842764 4.753172 4.748121 3.522162 5.244070 4.887623 5.799778 5.483304 5.911646 3.099378 3.832545 2.608878 1.789623 0.000000 2.730274 4.765179 3.274899 2.205347 2.845901 1.104238 3.526246 3.737637 3.315469 2.940894 3.912656 3.197027 4.331378 3.702086 4.240716 2.509214 3.849990 3.191089 1.782812 1.790044 0.000000 4.670993 7.951191 5.730340 2.192330 3.474324 2.802521 1.104533 6.836911 6.816800 5.587561 7.666067 6.348239 8.044604 6.804952 7.649759 2.515116 3.756383 3.826843 2.574082 3.198514 3.804147 0.000000 4.116707 7.625010 5.410678 2.214094 2.748195 3.530473 1.106313 6.512260 6.837337 5.198142 7.905231 6.433122 8.525322 7.185051 8.203650 2.533318 2.526595 3.160957 3.806643 3.859791 4.389546 1.786510 0.000000 4.204358 7.240478 4.715836 2.202547 2.785655 2.821231 1.106750 6.341891 6.665999 4.887176 7.502176 6.547765 8.145294 7.279353 8.046265 3.102367 3.135097 2.636670 3.135568 2.657191 3.851854 1.784559 1.791685 0.000000 2.583728 2.079274 3.213082 5.003496 4.052525 5.177351 6.417801 1.105147 2.173390 2.160766 3.341489 2.775947 4.535583 4.135927 4.857843 4.969155 4.382180 4.423283 6.113716 5.506919 4.441352 7.189846 6.652681 6.756456 0.000000 4.747224 2.410770 3.952877 6.308771 5.932244 5.516656 7.752829 2.738114 2.165287 3.699930 1.094106 3.431374 2.188329 3.919305 3.448988 6.486164 6.776436 5.973374 6.191100 5.572236 4.515322 8.255599 8.435081 7.880335 3.603986 0.000000 2.668018 4.164936 4.354590 3.996882 3.861704 4.137225 5.483151 2.767123 2.180215 3.162157 3.439312 1.096090 3.919385 2.178425 3.443856 3.464248 4.251202 4.690176 4.718687 4.935910 3.343132 5.922221 5.787278 6.165318 2.648126 4.333844 0.000000 6.275779 4.846507 5.976599 7.233236 7.349251 6.195726 8.657200 4.733895 3.441028 5.590860 2.175881 3.919219 1.095952 3.439355 2.179369 7.190053 8.240543 7.582187 6.471698 6.463878 5.140037 8.864893 9.444486 8.934961 5.460983 2.519902 5.015307 0.000000 4.894690 5.910004 6.256096 5.354549 5.814849 5.033394 6.720259 4.741507 3.444406 5.250895 3.921613 2.175462 3.439340 1.095922 2.181062 4.663629 6.330459 6.628324 5.114168 5.950936 4.173428 6.769647 7.192654 7.487211 4.864346 5.015072 2.504808 4.347459 0.000000 6.336798 6.173522 6.897016 6.842947 7.307216 5.993174 8.219427 5.473100 3.933168 6.186205 3.445797 3.444342 2.181501 2.182401 1.095858 6.448891 8.065365 7.855470 5.989505 6.637988 5.000486 8.216134 8.920057 8.770189 5.932758 4.357330 4.349490 2.513599 2.514984 0.000000 3.673397 0.997908 2.113564 5.633594 4.691578 5.268352 6.888952 1.992570 3.019281 2.318527 3.229354 4.333414 4.617972 5.446958 5.567262 6.088050 5.385948 4.413172 6.256860 5.051619 4.606265 7.681740 7.395388 6.806065 2.788145 2.687787 4.698994 5.155282 6.435265 6.614684 0.000000 C12H16O3 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 0 192.12659999999994 AuxInfo=1/0/N:6,7,15,13,14,11,12,5,4,9,8,10,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,14.1/rA:31OOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s2;s8;s1s3s8;s9;s9;s11;s12;s13s14;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8269017 0.3938817 0.3057788 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 6945 LenP2D= 23065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.08D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.332280501780 -691.293292319204 0.038988182576 -691.514383371776 -0.221091052572 -691.563454870189 -0.049071498413 -691.656305695629 -0.092850825440 -691.659604033102 -0.003298337473 -691.659991005088 -0.000386971986 -691.660097538605 -0.000106533517 -691.660108165822 -0.000010627216 -691.660257416887 -0.000149251066 -691.660257722909 -0.000000306021 -691.660257720451 0.000000002458 -691.660257779264 -0.000000058813 -691.660257790720 -0.000000011456 -691.660257791689 -0.000000000969 -691.660257791748 -0.000000000059 -691.660257791763 -0.000000000015 -691.660257792 17 6.882237937592e+02 -3.603722950897e+03 1.228828517920e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742811. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 2.15D+02 4.87D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 6.34D+01 2.39D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 2.46D-01 5.63D-02. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 1.01D-04 8.03D-04. 56 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 1.42D-08 1.11D-05. 4 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 1.04D-12 7.65D-08. 1 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 5.27D-16 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 433 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.334 -8.002 141.130 19.253 9.849 110.577 221.707 -18.351 260.555 48.707 40.540 223.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1706.800S Fri Dec 1 22:57:01 2017 -18.82317 -18.78034 -18.76198 -10.04394 -9.97552 -9.96242 -9.91987 -9.91939 -9.90840 -9.90722 -9.90697 -9.90677 -9.90342 -9.89682 -9.88548 -1.02654 -0.95545 -0.93105 -0.77904 -0.74609 -0.70747 -0.67459 -0.66233 -0.62402 -0.62141 -0.54905 -0.54252 -0.52604 -0.51079 -0.48839 -0.47002 -0.44502 -0.43297 -0.41833 -0.41504 -0.40780 -0.39178 -0.38733 -0.37969 -0.37327 -0.36045 -0.35263 -0.34100 -0.32546 -0.32204 -0.31978 -0.30582 -0.30505 -0.30156 -0.29364 -0.28614 -0.26806 -0.25737 -0.22937 -0.22628 -0.21820 -0.06473 -0.03844 -0.03356 0.03270 0.05211 0.08181 0.09009 0.09788 0.10726 0.10754 0.11493 0.12658 0.12849 0.13249 0.13696 0.14215 0.15064 0.15686 0.16416 0.16907 0.17300 0.17979 0.18430 0.18620 0.19300 0.20350 0.21015 0.21491 0.22727 0.24095 0.25803 0.25854 0.26859 0.27222 0.27611 0.28665 0.29413 0.31261 0.31820 0.32359 0.33474 0.33747 0.34310 0.35217 0.35730 0.35979 0.36721 0.37436 0.39329 0.39749 0.40121 0.40506 0.41909 0.42558 0.43501 0.44183 0.44846 0.46545 0.48068 0.48949 0.49619 0.51246 0.51679 0.53214 0.56905 0.58484 0.59728 0.60887 0.62284 0.63851 0.67255 0.69908 0.71765 0.72856 0.76735 0.79787 0.81341 0.83463 0.84492 0.85752 0.87329 0.91609 0.92581 0.92986 0.94708 0.95866 0.97528 0.98749 0.99324 1.01022 1.03055 1.05029 1.05235 1.05615 1.08916 1.09565 1.13172 1.13218 1.15888 1.17542 1.18131 1.21348 1.24613 1.28287 1.32294 1.34120 1.38392 1.49326 1.66530 1.72640 1.73879 22.28232 22.42695 22.46869 22.54518 22.55507 22.58341 22.60820 22.62928 22.65181 22.65307 22.68005 22.77768 41.50123 41.51526 41.53533 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 O O O 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 H H H -0.252285 -0.454597 -0.258391 -0.045670 -0.298625 -0.691178 -0.694794 -0.296961 0.388423 0.215630 -0.378645 -0.367799 -0.219369 -0.226472 -0.239214 0.212733 0.224620 0.236602 0.214188 0.213099 0.244049 0.224807 0.213259 0.213954 0.262413 0.265763 0.246920 0.226543 0.226090 0.228193 0.366715 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 O O O C C C C C C C C C C C C -0.252285 -0.087882 -0.258391 0.167063 0.162597 -0.019842 -0.042775 -0.034548 0.388423 0.215630 -0.112882 -0.120879 0.007175 -0.000382 -0.011020 0.00000 -1.02093997e+00 -1.08552020e+00 -2.08996574e-01 1.49334021e+02 -8.00157959e+00 1.41130137e+02 1.92526208e+01 9.84919648e+00 1.10576835e+02 -8.3871 -0.0004 -0.0001 0.0003 3.0845 6.7251 19.3957 33.3818 45.2881 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 18.9840 33.2474 45.2832 58.3515 69.3361 109.5656 181.4510 198.9136 223.0550 224.6914 241.9219 275.0308 282.1321 338.3525 365.9822 383.0952 405.6544 411.0086 431.8414 481.2049 522.7645 585.0112 614.9531 642.8194 696.0252 711.7563 754.4863 812.1113 834.0107 855.3624 857.8067 889.2484 923.6891 931.0904 940.2635 955.6948 966.5845 981.0727 989.6726 998.1687 1019.3139 1028.2859 1084.8266 1133.2755 1150.8239 1168.8714 1172.8584 1176.0109 1185.8611 1188.6586 1222.6051 1251.3268 1272.5669 1292.9976 1320.7527 1343.5298 1356.6279 1367.9511 1383.4999 1388.2265 1401.5238 1436.2977 1455.5905 1467.8836 1472.8890 1478.7157 1483.6540 1491.4689 1594.4388 1608.8014 1620.0351 2974.5250 2980.8633 2988.1957 3018.3662 3025.4227 3066.6636 3076.0612 3081.9577 3084.6504 3097.5145 3122.9306 3131.8646 3144.4883 3158.4545 3169.9843 3453.9691 3.5000 3.7889 3.8560 3.0551 7.1580 4.6742 3.0140 1.3552 1.8772 3.3324 1.5308 4.3610 3.9272 6.0873 2.7350 1.8188 2.9269 1.9036 1.6694 3.2339 4.6708 6.6905 6.4347 5.4564 4.0272 1.8206 2.2073 2.7021 3.9805 3.6823 1.3218 2.1892 1.1942 1.5511 1.9111 1.8518 1.5871 1.4600 4.3943 1.3579 4.2533 2.2943 1.6175 2.2611 2.3074 1.3857 1.7788 1.5493 1.8441 1.3249 1.7036 1.2248 1.3586 1.3440 1.3137 1.4077 1.3306 1.5769 1.2062 4.1568 1.2072 2.1732 1.0890 1.0604 1.0487 2.2123 1.0583 1.0485 6.2622 6.2103 8.1048 1.0358 1.0366 1.0835 1.0571 1.0843 1.0999 1.1001 1.0990 1.0995 1.1083 1.0846 1.0884 1.0937 1.0970 1.0980 1.0649 0.0007 0.0025 0.0047 0.0061 0.0203 0.0331 0.0585 0.0316 0.0550 0.0991 0.0528 0.1944 0.1842 0.4106 0.2158 0.1573 0.2838 0.1895 0.1834 0.4412 0.7521 1.3491 1.4337 1.3284 1.1495 0.5434 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