Gaussian 09 GINC-KIMIK2063 CBGUSER 000132799 EM64L-G09RevD.01 9-Jul-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 378.03996099999983 0 1 AuxInfo=1/0/N:21,24,18,20,19,17,23,22,14,13,12,15,11,16,2,1,9,10,5,6,7,8,4,3/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,22.1,24.4/rA:33ClClP4OO1OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;s3;s3;s3;;;s9s10;s9;s11;s12;s4s13;s5s10s14;s13;s12;s14;s15;s18;s1s17;s2s19s21;s20s22;s9;s17;s18;s19;s20;s21;s24;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16917.inp" -scrdir="/scratch/" chk=000132799.chk nprocshared=4 mem=3GB #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 000132799 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 35 35 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R32 R33 R34 R35 1 2 3 3 3 3 4 5 6 7 9 9 9 10 10 11 12 12 13 13 14 14 15 17 17 18 18 19 19 20 20 21 21 22 24 22 23 4 6 7 8 15 16 32 33 11 12 25 11 16 13 14 18 15 17 16 19 20 22 26 21 27 23 28 24 29 23 30 24 31 1.721 1.7212 1.6178 1.6174 1.6183 1.5011 1.3629 1.2272 0.9808 0.9809 1.3808 1.3974 1.0132 1.3059 1.3824 1.4973 1.3994 1.3977 1.3915 1.3916 1.4868 1.3975 1.3948 1.3949 1.0875 1.3958 1.0871 1.3947 1.0869 1.3949 1.0838 1.3951 1.0872 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 4 4 4 6 6 7 3 3 3 11 11 12 11 9 9 10 9 9 14 11 11 15 12 12 16 4 4 13 5 5 10 13 13 22 12 12 21 14 14 23 15 15 24 18 18 23 1 1 17 2 2 19 20 20 22 3 3 3 3 3 3 4 6 7 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 7 8 7 8 8 15 32 33 12 25 25 16 10 13 13 14 18 18 15 17 17 16 19 19 13 20 20 10 14 14 22 26 26 21 27 27 23 28 28 24 29 29 23 30 30 17 24 24 19 21 21 22 31 31 104.1527 102.7098 115.2843 102.9253 115.6893 114.4032 125.1638 118.9243 118.8909 119.6966 122.352 117.937 120.1083 124.2812 118.5629 117.1556 119.0172 121.694 119.2859 120.6406 118.893 120.4664 118.0439 120.7279 121.2281 121.1187 119.109 119.7723 122.6525 118.4965 118.8509 119.7691 120.8964 119.3318 120.1684 120.4749 119.3567 119.4952 120.644 119.8608 119.9941 122.9301 117.0751 120.1614 119.099 120.7396 119.9969 120.015 119.9881 119.9429 119.8964 120.1607 120.0099 119.2329 120.7572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D72 D73 D74 D75 D76 D77 D78 D79 6 7 8 4 7 8 4 6 8 3 3 12 12 25 25 11 11 25 25 16 16 11 11 9 9 10 10 9 9 18 18 9 9 14 14 11 11 17 17 11 11 15 15 12 12 19 19 12 12 16 16 4 4 13 13 13 13 26 26 12 12 27 27 14 14 28 28 15 15 29 29 18 18 30 30 1 1 17 17 3 3 3 3 3 3 3 3 3 4 4 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 4 4 4 6 6 6 7 7 7 15 15 11 11 11 11 12 12 12 12 11 11 16 16 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 15 15 15 32 32 32 33 33 33 13 20 10 13 10 13 14 18 14 18 9 13 5 14 15 17 15 17 16 19 16 19 21 27 21 27 4 20 4 20 22 26 22 26 5 10 5 10 23 28 23 28 24 29 24 29 1 24 1 24 23 30 23 30 2 21 2 21 22 31 22 31 2 19 2 19 20 31 20 31 67.8353 174.8939 -60.0106 -175.9029 77.1991 -48.3067 173.186 -78.8195 47.516 -179.9825 0.0055 -0.1959 -179.9919 178.3945 -1.4015 -0.1952 -179.5759 -178.8474 1.7719 0.2875 -179.9139 179.9833 0.0008 -30.1916 149.8152 149.9978 -29.9953 0.453 -179.6626 179.8488 -0.2668 179.6316 -0.3604 0.2526 -179.7395 -0.0007 -179.9887 179.9923 0.0044 179.9876 -0.6146 -0.0056 179.3922 179.6498 -0.367 -0.234 179.7492 0.1228 -179.8958 -179.9965 -0.015 -179.9828 -0.2947 0.0054 179.6935 -179.9599 -0.0029 0.6328 -179.4102 -0.0968 179.9275 179.8954 -0.0804 -179.9543 0.0365 0.0641 -179.945 -0.0139 179.9181 -179.7199 0.212 179.9414 -0.0494 -0.0832 179.9259 179.9696 0.0387 0.0126 -179.9183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 198 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 33 33 33 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= 15225 NPrTT= 76773 LenC2= 12200 LenP2D= 37586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.60D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00283 0.00692 0.01285 0.01427 0.01738 0.01809 0.01855 0.01941 0.02028 0.02109 0.02132 0.02133 0.02140 0.02149 0.02151 0.02156 0.02158 0.02162 0.02167 0.02177 0.02182 0.02232 0.02401 0.03025 0.03449 0.03862 0.05692 0.11317 0.12932 0.13073 0.15175 0.15846 0.15957 0.15983 0.16001 0.16004 0.16010 0.16017 0.16361 0.17661 0.21019 0.22079 0.22442 0.22670 0.23501 0.23615 0.23984 0.24559 0.24713 0.24983 0.24998 0.25005 0.25056 0.25137 0.25826 0.27873 0.30104 0.33279 0.33473 0.33566 0.35102 0.35132 0.35156 0.35167 0.35184 0.35614 0.40378 0.40837 0.41791 0.42180 0.42699 0.44310 0.45325 0.45408 0.45766 0.46157 0.46191 0.46395 0.46492 0.46540 0.46876 0.47423 0.47764 0.47889 0.48616 0.51048 0.51218 0.54285 0.63910 0.69975 0.87526 0.92398 RFO step: Lambda=-4.06241569D-08. 1 2 0.00129296 0.00000079 0.00000051 0.00000018 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 R32 R33 R34 R35 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 A54 A55 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 D72 D73 D74 D75 D76 D77 D78 D79 3.43297 3.44256 3.25608 3.23457 3.22993 2.99647 2.71102 2.38965 1.87331 1.87238 2.62026 2.64531 1.94463 2.51625 2.68758 2.82835 2.69354 2.68267 2.68686 2.68549 2.82985 2.67684 2.66337 2.64671 2.06792 2.65449 2.07022 2.64494 2.06723 2.66329 2.07027 2.67841 2.06694 2.66572 2.06610 1.73606 1.63185 2.11062 1.83823 2.03410 2.04728 2.15355 2.00922 1.99908 2.11013 2.05812 2.11486 2.10806 2.15920 2.06467 2.05928 2.06019 2.11587 2.10713 2.19723 2.03962 2.04633 2.09207 2.08527 2.10585 2.05627 2.09191 2.13365 2.11583 2.13088 2.03647 2.10130 2.03741 2.14445 2.08401 2.09895 2.10019 2.07759 2.06400 2.14160 2.08766 2.09920 2.09625 2.08379 2.10407 2.09533 2.08096 2.07504 2.12717 2.08739 2.06721 2.12858 2.07004 2.10365 2.10944 1.12166 2.97479 -1.12827 -2.54338 2.05895 -0.24401 2.45354 -2.07009 0.22536 -2.48427 0.71209 -0.02072 3.13024 3.13421 0.00199 0.01944 -3.12060 -3.13593 0.00722 0.00275 3.13499 -3.12960 0.01414 -0.08225 3.05640 3.06817 -0.07636 -0.00225 3.13923 3.13779 -0.00391 -3.13951 0.00969 0.00367 -3.13031 0.03673 3.12217 -3.10191 -0.01647 -3.13908 0.00992 -0.00017 -3.13435 3.12962 -0.01414 -0.01187 3.12756 0.00088 -3.14023 -3.14082 0.00126 3.10774 -0.02005 0.02343 -3.10437 -3.13739 0.00988 -0.00368 -3.13959 -0.00044 -3.14026 3.13354 -0.00629 -3.13969 0.00238 0.00140 -3.13972 -0.01315 3.13996 3.11467 -0.01541 3.13944 -0.00262 -0.00391 3.13721 -3.13907 -0.00903 -0.00314 3.12690 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 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 0.00001 0.00002 -0.00004 -0.00002 0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00003 -0.00003 -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 0.00000 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 0.00012 0.00010 -0.00011 -0.00002 -0.00007 0.00008 -0.00005 0.00000 0.00003 0.00002 0.00005 -0.00003 -0.00001 0.00004 0.00007 0.00001 -0.00001 0.00003 -0.00004 0.00002 -0.00006 0.00004 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00016 -0.00016 0.00000 -0.00005 0.00006 -0.00011 -0.00010 0.00003 0.00001 -0.00008 0.00006 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00008 0.00006 0.00002 0.00001 0.00000 -0.00002 0.00009 -0.00013 0.00004 -0.00002 -0.00001 0.00003 -0.00008 0.00011 -0.00003 0.00003 -0.00006 0.00003 -0.00004 0.00002 0.00002 -0.00003 -0.00001 0.00004 -0.00006 0.00002 0.00003 -0.00004 -0.00005 0.00009 -0.00003 -0.00004 0.00008 -0.00004 0.00004 0.00000 0.00022 0.00025 0.00037 -0.00067 -0.00084 -0.00088 -0.00029 -0.00021 -0.00023 0.00117 0.00128 -0.00016 0.00010 0.00063 0.00089 0.00008 -0.00001 -0.00073 -0.00082 0.00011 -0.00015 0.00005 0.00000 -0.00069 -0.00090 -0.00045 -0.00066 0.00003 -0.00004 0.00012 0.00005 0.00003 0.00003 -0.00007 -0.00007 -0.00015 -0.00027 0.00006 -0.00005 0.00016 0.00021 -0.00003 0.00001 -0.00012 -0.00007 -0.00006 -0.00001 0.00000 0.00002 -0.00007 -0.00004 -0.00003 -0.00009 0.00009 0.00002 0.00009 0.00009 0.00004 0.00004 0.00003 0.00000 0.00003 0.00000 -0.00004 -0.00003 -0.00007 -0.00006 -0.00003 -0.00002 0.00004 0.00004 0.00003 0.00002 0.00006 0.00005 -0.00006 -0.00006 -0.00006 -0.00006 0.00004 0.00005 0.00000 0.00001 -0.00001 -0.00006 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00008 0.00001 0.00005 0.00003 -0.00007 0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00046 0.00047 0.00048 -0.00088 -0.00090 -0.00099 -0.00028 -0.00033 -0.00022 0.00009 -0.00002 0.00005 0.00011 -0.00022 -0.00015 -0.00008 -0.00004 0.00019 0.00023 0.00003 -0.00004 -0.00012 -0.00007 -0.00008 0.00004 -0.00001 0.00011 0.00004 0.00004 0.00000 0.00001 -0.00004 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-0.00004 0.00002 0.00003 -0.00004 -0.00003 0.00007 -0.00006 0.00003 0.00003 -0.00004 -0.00006 0.00010 -0.00003 -0.00005 0.00009 -0.00004 0.00004 0.00000 0.00068 0.00072 0.00086 -0.00155 -0.00174 -0.00187 -0.00057 -0.00053 -0.00045 0.00125 0.00125 -0.00011 0.00021 0.00042 0.00074 0.00000 -0.00005 -0.00054 -0.00059 0.00014 -0.00018 -0.00007 -0.00006 -0.00077 -0.00086 -0.00046 -0.00056 0.00007 0.00001 0.00012 0.00006 -0.00001 -0.00002 -0.00007 -0.00007 -0.00026 -0.00027 -0.00017 -0.00017 0.00018 0.00017 0.00010 0.00009 -0.00004 -0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00007 -0.00004 0.00010 -0.00011 0.00010 -0.00011 0.00008 0.00005 0.00009 0.00006 0.00002 -0.00001 0.00002 0.00000 -0.00004 -0.00004 -0.00006 -0.00007 0.00005 -0.00003 0.00026 0.00018 0.00003 0.00003 0.00006 0.00006 -0.00016 -0.00008 -0.00013 -0.00005 3.43314 3.44272 3.25596 3.23457 3.22985 2.99650 2.71101 2.38963 1.87334 1.87239 2.62030 2.64527 1.94462 2.51627 2.68766 2.82831 2.69352 2.68270 2.68681 2.68550 2.82981 2.67687 2.66339 2.64669 2.06790 2.65448 2.07023 2.64491 2.06721 2.66331 2.07026 2.67839 2.06693 2.66571 2.06609 1.73604 1.63203 2.11038 1.83824 2.03410 2.04737 2.15337 2.00913 1.99913 2.11013 2.05807 2.11490 2.10799 2.15923 2.06467 2.05925 2.06018 2.11587 2.10713 2.19718 2.03964 2.04637 2.09209 2.08527 2.10583 2.05637 2.09177 2.13368 2.11578 2.13091 2.03649 2.10121 2.03751 2.14444 2.08403 2.09891 2.10022 2.07754 2.06402 2.14163 2.08762 2.09917 2.09631 2.08373 2.10410 2.09536 2.08091 2.07498 2.12728 2.08736 2.06716 2.12866 2.07000 2.10368 2.10944 1.12234 2.97551 -1.12741 -2.54493 2.05721 -0.24588 2.45297 -2.07062 0.22492 -2.48302 0.71334 -0.02084 3.13045 3.13463 0.00273 0.01945 -3.12064 -3.13647 0.00662 0.00289 3.13481 -3.12967 0.01408 -0.08302 3.05554 3.06771 -0.07692 -0.00219 3.13924 3.13791 -0.00385 -3.13953 0.00967 0.00361 -3.13038 0.03647 3.12190 -3.10208 -0.01665 -3.13890 0.01009 -0.00007 -3.13427 3.12958 -0.01418 -0.01184 3.12758 0.00087 -3.14021 -3.14089 0.00121 3.10785 -0.02016 0.02353 -3.10448 -3.13731 0.00993 -0.00359 -3.13953 -0.00042 -3.14027 3.13356 -0.00629 -3.13973 0.00234 0.00133 -3.13979 -0.01309 3.13993 3.11493 -0.01522 3.13948 -0.00259 -0.00385 3.13727 -3.13923 -0.00911 -0.00327 3.12685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.006574 0.001293 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.143765e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 3 4 5 6 7 9 9 9 10 10 11 12 12 13 13 14 14 15 17 17 18 18 19 19 20 20 21 21 22 24 22 23 4 6 7 8 15 16 32 33 11 12 25 11 16 13 14 18 15 17 16 19 20 22 26 21 27 23 28 24 29 23 30 24 31 1.8167 1.8217 1.723 1.7117 1.7092 1.5857 1.4346 1.2645 0.9913 0.9908 1.3866 1.3998 1.0291 1.3315 1.4222 1.4967 1.4254 1.4196 1.4218 1.4211 1.4975 1.4165 1.4094 1.4006 1.0943 1.4047 1.0955 1.3996 1.0939 1.4094 1.0955 1.4174 1.0938 1.4106 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 A55 4 4 4 6 6 7 3 3 3 11 11 12 11 9 9 10 9 9 14 11 11 15 12 12 16 4 4 13 5 5 10 13 13 22 12 12 21 14 14 23 15 15 24 18 18 23 1 1 17 2 2 19 20 20 22 3 3 3 3 3 3 4 6 7 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 7 8 7 8 8 15 32 33 12 25 25 16 10 13 13 14 18 18 15 17 17 16 19 19 13 20 20 10 14 14 22 26 26 21 27 27 23 28 28 24 29 29 23 30 30 17 24 24 19 21 21 22 31 31 99.4688 93.498 120.9298 105.3227 116.5451 117.3003 123.3892 115.1199 114.5389 120.9015 117.9214 121.1726 120.7828 123.7129 118.2967 117.9883 118.04 121.2305 120.7294 125.8923 116.8613 117.2462 119.8666 119.4773 120.6561 117.8153 119.8577 122.2491 121.2283 122.0904 116.6812 120.3957 116.7348 122.868 119.4051 120.2612 120.3323 119.037 118.2585 122.7045 119.6139 120.2752 120.1062 119.3922 120.5544 120.0533 119.2302 118.8909 121.8781 119.5988 118.4426 121.9585 118.6047 120.53 120.8619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D71 D72 D73 D74 D75 D76 D77 D78 6 7 8 4 7 8 4 6 8 3 3 12 12 25 25 11 11 25 25 16 16 11 11 9 9 10 10 9 9 18 18 9 9 14 14 11 11 17 17 11 11 15 15 12 12 19 19 12 12 16 16 4 4 13 13 13 13 26 26 12 12 27 27 14 14 28 28 15 15 29 29 18 18 30 30 1 1 17 3 3 3 3 3 3 3 3 3 4 4 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 4 4 4 6 6 6 7 7 7 15 15 11 11 11 11 12 12 12 12 11 11 16 16 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 15 15 15 32 32 32 33 33 33 13 20 10 13 10 13 14 18 14 18 9 13 5 14 15 17 15 17 16 19 16 19 21 27 21 27 4 20 4 20 22 26 22 26 5 10 5 10 23 28 23 28 24 29 24 29 1 24 1 24 23 30 23 30 2 21 2 21 22 31 22 31 2 19 2 19 20 31 20 64.2663 170.443 -64.6452 -145.7252 117.969 -13.9807 140.5775 -118.6074 12.9124 -142.3382 40.7996 -1.1874 179.3496 179.5771 0.1141 1.1141 -178.797 -179.6754 0.4135 0.1573 179.6218 -179.3129 0.8101 -4.7124 175.1189 175.7934 -4.3752 -0.1292 179.8647 179.7824 -0.2238 -179.8808 0.5552 0.2105 -179.3535 2.1046 178.8869 -177.7261 -0.9439 -179.8563 0.5684 -0.0099 -179.5853 179.3139 -0.8102 -0.6799 179.196 0.0504 -179.9219 -179.9559 0.0719 178.0607 -1.1487 1.3423 -177.8671 -179.7594 0.566 -0.2109 -179.8855 -0.0253 -179.9238 179.5383 -0.3601 -179.8908 0.1365 0.0801 -179.8926 -0.7533 179.9065 178.4574 -0.8828 179.8769 -0.1501 -0.2241 179.7489 -179.8555 -0.5176 -0.1799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 378.03996099999983 AuxInfo=1/0/N:21,24,18,20,19,17,23,22,14,13,12,15,11,16,2,1,9,10,5,6,7,8,4,3/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,22.1,24.4/rA:33ClClP4OO1OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;s3;s3;s3;;;s9s10;s9;s11;s12;s4s13;s5s10s14;s13;s12;s14;s15;s18;s1s17;s2s19s21;s20s22;s9;s17;s18;s19;s20;s21;s24;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.636822 0.000000 6.919224 9.307705 0.000000 5.873526 8.268752 1.617809 0.000000 7.120565 5.322150 7.686922 6.145816 0.000000 6.976207 10.196766 1.617368 2.552007 8.140510 0.000000 8.320996 8.544013 1.618276 2.527477 7.821123 2.530929 0.000000 7.064166 10.239128 1.501113 2.635362 8.712293 2.640856 2.622869 0.000000 6.354118 5.917469 4.107460 2.670227 4.004615 5.090531 4.246532 4.946323 0.000000 5.322869 6.438257 5.672140 4.072057 2.290763 6.166747 6.112389 6.600089 2.375616 0.000000 5.186778 6.689742 4.472780 2.861577 3.459245 5.150721 4.978518 5.330983 1.380820 1.305942 0.000000 7.527966 4.520411 5.190383 3.904363 3.578626 6.163679 4.957193 6.081701 1.397393 2.811912 2.402331 0.000000 3.995273 8.166534 3.924566 2.398755 4.684911 4.451176 4.890328 4.597681 2.475018 2.394243 1.497324 3.764854 0.000000 7.679692 3.998373 6.326747 4.928881 2.336161 7.104757 6.153980 7.302954 2.409975 2.470899 2.760360 1.399358 4.257624 0.000000 4.510783 8.805073 2.648461 1.362868 5.868526 3.195645 3.853284 3.291938 2.934666 3.612139 2.510407 4.311070 1.391535 5.102456 0.000000 6.623917 5.213953 6.532570 4.990723 1.227163 7.097991 6.673402 7.526689 2.777711 1.382410 2.329762 2.474928 3.686332 1.486834 4.796655 0.000000 2.703315 9.060155 5.064274 3.667083 4.952266 5.415147 6.190923 5.553265 3.676749 2.834070 2.488433 4.848072 1.391648 5.085111 2.415951 4.194892 0.000000 8.747769 4.001630 5.479077 4.507423 4.746628 6.604958 4.890195 6.274511 2.441002 4.209504 3.692485 1.397683 4.915843 2.413546 5.204155 3.761320 6.082495 0.000000 8.994406 2.702627 7.493256 6.194023 2.799269 8.278550 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0.19988 0.51477 0.22662 0.51439 0.22405 0.46334 0.12010 0.46243 0.11556 -4.7178 -9.3948 0.7446 10.5392 -156.8339 -146.3966 -162.9936 1.6328 16.2896 15.5985 -1.4259 9.0115 -7.5856 1.6328 16.2896 15.5985 -110.9023 -201.2771 -11.3841 -63.7807 -62.2636 -40.0992 6.9548 -7.9403 -30.1679 -47.2188 -11049.5172 -3670.3422 -488.5103 356.5270 207.6757 471.2707 239.6019 33.4316 -33.3466 -2490.9641 -1968.9657 -811.0214 169.0995 292.0829 84.2146 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 0 0 378.03996099999983 AuxInfo=1/0/N:21,24,18,20,19,17,23,22,14,13,12,15,11,16,2,1,9,10,5,6,7,8,4,3/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,22.1,24.4/rA:33ClClP4OO1OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;s3;s3;s3;;;s9s10;s9;s11;s12;s4s13;s5s10s14;s13;s12;s14;s15;s18;s1s17;s2s19s21;s20s22;s9;s17;s18;s19;s20;s21;s24;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.834347 0.000000 7.153160 9.311250 0.000000 6.031828 8.435645 1.723043 0.000000 7.002774 5.493458 7.913237 6.468610 0.000000 7.071350 9.257920 1.711662 2.620885 7.650828 0.000000 8.479977 8.288512 1.709203 2.499926 7.932052 2.719809 0.000000 7.488247 10.815878 1.585666 2.879551 9.299585 2.805355 2.814574 0.000000 6.521690 6.018396 4.018704 2.651180 4.094208 4.217627 3.890688 5.444656 0.000000 5.273572 6.566447 5.810238 4.293621 2.342340 5.667764 6.117703 7.096167 2.396897 0.000000 5.258057 6.814699 4.511318 2.969588 3.544750 4.538137 4.848292 5.798409 1.386581 1.331543 0.000000 7.678916 4.618897 5.093849 3.925515 3.689588 5.196381 4.575671 6.581030 1.399837 2.846172 2.424003 0.000000 4.116140 8.285914 3.974349 2.446075 4.767606 4.087993 4.806866 4.984145 2.475931 2.425617 1.496696 3.777452 0.000000 7.733370 4.109550 6.347345 5.070773 2.419421 6.273030 5.967035 7.831542 2.422208 2.485515 2.782917 1.425358 4.279398 0.000000 4.597892 9.006793 2.783461 1.434608 6.089289 3.215008 3.901715 3.600294 2.989938 3.760793 2.599397 4.388746 1.421825 5.228177 0.000000 6.606047 5.320916 6.686330 5.249083 1.264547 6.508714 6.675150 8.087005 2.829834 1.422207 2.394587 2.529819 3.754563 1.497494 4.988539 0.000000 2.783300 9.201269 5.146851 3.731973 4.910011 5.126342 6.160134 5.945635 3.741699 2.766778 2.486300 4.909043 1.421102 5.096670 2.427179 4.185151 0.000000 8.960915 4.102654 5.262358 4.433525 4.888816 5.485299 4.291684 6.732337 2.456725 4.265384 3.726640 1.419606 4.931158 2.472818 5.251310 3.838537 6.178365 0.000000 9.062095 2.792217 7.508054 6.345192 2.895331 7.402943 6.906864 9.020999 3.718229 3.790336 4.199419 2.454636 5.695870 1.416520 6.614837 2.532228 6.480722 2.847829 0.000000 4.095949 10.414946 3.227318 2.461244 7.242029 3.689242 4.684838 3.429441 4.397303 4.902064 3.884797 5.796782 2.479227 6.595821 1.409396 6.225355 2.825458 6.636944 7.994757 0.000000 10.115353 2.790538 6.607491 5.837595 5.129365 6.739226 5.518457 8.076778 3.727937 5.122378 4.862415 2.438566 6.186748 2.837626 6.620520 4.335000 7.347528 1.404698 2.463320 8.016147 0.000000 1.816651 10.569716 5.381979 4.215229 6.266174 5.412704 6.668127 5.830125 4.920127 4.166586 3.787073 6.182774 2.448525 6.474965 2.781248 5.583927 1.400577 7.376670 7.868511 2.424832 8.611593 0.000000 10.140634 1.821727 7.597946 6.642286 4.292013 7.583822 6.699671 9.107264 4.196693 4.911916 5.030208 2.797312 6.486039 2.426965 7.185235 3.806055 7.456259 2.436456 1.399644 8.593283 1.417351 8.806296 0.000000 2.786818 11.140680 4.600953 3.748206 7.325514 4.816651 6.064922 4.733123 5.209644 5.073304 4.358917 6.580053 2.864750 7.141243 2.436345 6.483879 2.457297 7.598378 8.557608 1.409352 8.929162 1.410636 9.332644 0.000000 6.714048 6.625177 3.092097 1.822366 5.120470 3.554760 2.915222 4.505542 1.029054 3.296479 2.077943 2.123620 2.610114 3.368447 2.589252 3.856648 4.013621 2.689294 4.568990 3.954829 4.082740 4.986334 4.826457 4.989892 0.000000 2.957577 8.892605 6.065736 4.590955 4.144486 5.939320 6.935098 6.972965 3.993013 2.330106 2.614279 4.933561 2.148531 4.808135 3.405799 3.649942 1.094298 6.302590 6.111853 3.919292 7.331269 2.196055 7.230323 3.462109 4.505432 0.000000 9.156859 4.964838 4.575118 4.002048 5.845424 4.982350 3.382709 5.976993 2.709122 4.894422 4.091059 2.186983 5.046799 3.464851 5.062592 4.715424 6.400910 1.095514 3.943312 6.377661 2.174311 7.469456 3.434491 7.485567 2.506819 6.701279 0.000000 9.307589 2.965670 8.454964 7.229623 2.566943 8.269673 7.946623 9.963801 4.581359 4.122917 4.814480 3.436129 6.292554 2.161134 7.348108 2.717453 6.887273 3.941495 1.093929 8.689076 3.466967 8.287798 2.193222 9.114388 5.503107 6.357394 5.036930 0.000000 4.962705 11.036702 2.910104 2.692570 8.225827 3.615585 4.469518 2.626847 5.061389 5.884570 4.773764 6.440132 3.466348 7.382017 2.177956 7.156442 3.920726 7.105338 8.751106 1.095542 8.507367 3.423140 9.222748 2.176107 4.434941 5.014419 6.686874 9.516009 0.000000 11.100471 2.907537 7.037717 6.467443 6.200533 7.231438 5.745185 8.448750 4.626092 6.190936 5.846192 3.436553 7.101835 3.931233 7.396845 5.428672 8.321437 2.175231 3.446323 8.765542 1.093778 9.544686 2.181284 9.766194 4.813465 8.364973 2.513987 4.365129 9.159035 0.000000 2.922864 12.231846 5.256371 4.636441 8.351715 5.486830 6.813299 5.088100 6.285080 6.133588 5.451739 7.662773 3.958030 8.233640 3.431931 7.550296 3.446427 8.651680 9.649879 2.178800 9.995554 2.183478 10.422238 1.093333 6.013280 4.369036 8.489777 10.196496 2.514332 10.812298 0.000000 7.409833 10.145534 2.313680 3.471606 8.503070 0.991313 3.404211 2.901521 5.194878 6.519570 5.433109 6.168324 4.858395 7.212352 3.922766 7.397272 5.751984 6.433669 8.328526 4.103485 7.655290 5.853474 8.503392 5.134580 4.541226 6.595136 5.904150 9.174599 3.867448 8.106069 5.644856 0.000000 9.282882 8.869128 2.304296 3.334587 8.865303 3.403363 0.990823 2.903958 4.814427 7.076949 5.802041 5.419734 5.719467 6.832001 4.725234 7.607208 7.052034 4.970403 7.697003 5.356786 6.101036 7.476365 7.367541 6.761587 3.831061 7.861288 3.964035 8.759229 4.975283 6.176379 7.423895 3.898662 0.000000 0.2477779 0.1068153 0.0765354 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= 259 259 259 259 259 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 15225 NPrTT= 76773 LenC2= 12179 LenP2D= 37385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.97D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 257 257 258 258 258 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2283.66176232704 -2282.71366749504 0.948094832002 -2283.68370180088 -0.970034305840 -2284.21612620067 -0.532424399787 -2284.26524224255 -0.049116041878 -2284.33142641494 -0.066184172391 -2284.33779309519 -0.006366680254 -2284.33919231800 -0.001399222812 -2284.33932646914 -0.000134151142 -2284.33934934541 -0.000022876264 -2284.33942568829 -0.000076342884 -2284.33943076189 -0.000005073600 -2284.33942710034 0.000003661548 -2284.33943353830 -0.000006437956 -2284.33943383353 -0.000000295234 -2284.33943384997 -0.000000016437 -2284.33943385056 -0.000000000591 -2284.33943385063 -0.000000000065 -2284.33943385077 -0.000000000142 -2284.33943385 19 2.278208546506e+03 -1.022434716307e+04 3.243997100774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260572 IEndB= 260572 NGot= 402653184 MDV= 402489059 LenX= 402489059 LenY= 402409094 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85610895e+00 -3.69620398e+00 2.92945848e-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 32 33 17 17 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.019127358 0.038699946 0.005286460 0.044619369 -0.002793715 -0.002688874 0.003789310 -0.011572132 -0.008601861 0.051681741 -0.000877145 -0.009127133 0.023589797 0.050785358 -0.024551618 -0.024700837 0.012213245 -0.047816403 0.047662271 -0.021805463 -0.008458129 -0.050290374 -0.021455939 0.069174517 0.008554973 0.004978449 0.002412859 -0.010751271 0.013836306 -0.003763645 -0.023229172 -0.009091422 0.005117982 -0.003262771 -0.007796057 0.002284574 0.035386805 -0.010422043 0.001780335 -0.009536242 0.007781168 -0.002734256 -0.033805201 0.020277654 0.004200176 0.010287058 -0.025691609 0.011254337 -0.005445403 0.014066327 0.002159287 -0.000281698 -0.011828873 0.005978983 0.008370584 0.001147654 -0.001336342 -0.012673924 0.005561460 0.000137374 -0.004947829 -0.013329205 0.006504851 0.015021789 -0.024421741 -0.003559266 -0.028790704 0.008260462 -0.001146467 -0.010132577 -0.003137598 -0.000088886 -0.008181285 -0.004051219 -0.001802149 0.006780911 0.000186181 -0.002257772 -0.002962946 -0.005110739 0.002305059 -0.001935500 0.006065904 -0.002570821 -0.001709573 -0.006158221 0.000026781 0.003575479 -0.003520652 0.001251513 -0.004784601 0.001331973 0.000547980 -0.004466720 0.000262850 -0.002743503 0.001695899 -0.002391164 0.002824056 0.069174517 0.018122475 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2284.39780514468 -2284.39783566580 -0.000030521123 -2284.39782962791 0.000006037892 -2284.39783625197 -0.000006624065 -2284.39783641415 -0.000000162178 -2284.39783645290 -0.000000038753 -2284.39783645573 -0.000000002828 -2284.39783645599 -0.000000000255 -2284.39783645602 -0.000000000032 -2284.39783646 9 2.276104378639e+03 -1.014092176527e+04 3.203630773262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260572 IEndB= 260572 NGot= 402653184 MDV= 402489059 LenX= 402489059 LenY= 402409094 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S 0.74384 1.22401 0.97476 1.01008 1.09105 0.92770 1.79973 1.78532 1.80232 0.22740 0.22859 0.22778 0.88668 0.70241 0.91308 0.88886 0.62430 0.97046 0.74384 1.22402 0.97469 1.01019 1.08953 0.92764 1.78170 1.80332 1.80243 0.22893 0.22719 0.22784 0.65567 0.93144 0.91380 0.56057 0.96489 0.97657 0.74225 1.22733 0.95358 1.02794 1.05678 0.18455 1.83046 1.82893 1.82884 0.16476 0.16593 0.16588 0.57242 0.54063 0.54289 0.17689 0.35197 0.28313 1.13233 0.85944 0.92750 0.96672 1.20288 0.97504 1.25664 0.50361 0.29135 0.51767 1.13254 0.85915 0.97617 0.86314 1.25861 1.11282 0.99551 0.38606 0.27805 0.35768 1.13238 0.85947 0.94208 0.94890 1.18220 1.25785 0.99547 0.44817 0.53852 0.32854 1.13236 0.85950 0.93996 0.95005 1.10202 1.05867 1.28001 0.47538 0.32834 0.53123 1.13277 0.85898 0.97265 1.00153 0.98165 1.14515 1.17357 0.36027 0.46329 0.47659 1.15910 0.83107 0.82475 0.76094 0.99305 1.01550 1.12513 0.12993 0.18203 0.43308 1.15971 0.83029 0.88092 0.75033 0.98101 1.07121 0.89032 0.01242 0.17590 0.29282 1.17440 0.81399 0.77517 0.30612 0.91647 0.84863 0.78492 -0.03388 0.17310 0.19020 1.17434 0.81390 0.76329 0.31243 0.82430 0.95381 0.81076 -0.07349 -0.16108 0.18236 1.17431 0.81380 0.75015 0.50158 0.89491 0.91384 0.80919 -0.06341 -0.15521 0.21992 1.17432 0.81387 0.75273 0.47244 0.91853 0.89756 0.80361 -0.03157 -0.08399 0.22319 1.17444 0.81382 0.76813 0.35073 0.93062 0.74233 0.85185 -0.05647 -0.08006 0.17789 1.17450 0.81396 0.78758 0.28114 0.86297 0.88590 0.75105 0.17341 0.13461 0.18402 1.17437 0.81391 0.75473 0.57595 0.92666 0.94466 0.74444 -0.06718 0.18188 0.18936 1.17433 0.81408 0.74804 0.54803 0.92117 0.91668 0.79307 0.09256 0.13797 0.24477 1.17436 0.81395 0.75286 0.56758 0.92113 0.94085 0.75700 0.08878 0.07670 0.19363 1.17433 0.81407 0.75014 0.54463 0.90557 0.94260 0.78925 0.03271 0.14230 0.24478 1.17440 0.81407 0.75661 0.52488 0.91718 0.92748 0.76420 -0.00351 0.08563 0.21476 1.17446 0.81395 0.74403 0.68632 0.92642 0.79140 0.82707 -0.02899 -0.03753 0.24696 1.17448 0.81397 0.74582 0.67955 0.75520 0.94880 0.83462 -0.04138 -0.01253 0.24247 1.17440 0.81406 0.75591 0.53253 0.95385 0.89446 0.76056 0.14940 -0.03775 0.21394 0.47212 0.11987 0.49832 0.16780 0.51165 0.23348 0.50342 0.19559 0.50666 0.21221 0.51065 0.22996 0.50968 0.22351 0.46383 0.12606 0.46344 0.12324 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 32 33 Cl Cl P O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H -0.028370 -0.044239 1.354822 -0.633186 -0.219716 -0.633576 -0.657523 -0.566436 -0.454582 -0.044923 0.050896 0.399371 0.140929 0.059331 0.326728 -0.049142 -0.238788 -0.390693 -0.286852 -0.340381 -0.175718 -0.144097 -0.140988 -0.211364 0.408005 0.333874 0.254865 0.300991 0.281138 0.259390 0.266805 0.410110 0.413318 0.00000 -2.00465215e+00 -3.73384362e+00 1.08046850e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0953 -9.4905 0.2746 10.7753 -167.0511 -156.5446 -157.5640 -5.2294 9.4959 5.6801 -6.6645 3.8420 2.8226 -5.2294 9.4959 5.6801 -90.6255 -180.7966 -16.5768 -11.4925 -14.4551 -22.0155 -12.5221 -13.7645 5.4878 -28.0144 -11578.4310 -4321.5427 -322.3948 228.7975 132.8818 307.8973 49.6578 93.3666 77.6773 -2844.8663 -1911.8650 -795.7806 131.1104 148.3109 196.8404 0 -2284.3978365 6.983E-9 1.571E-5 -4.9549211,2.8564086,2.0985125,-3.8879464,7.0599387,4.2230237 C01 [X(C14H9Cl2N2O5P1)] -2.0046522 -3.7338436 0.1080468 @ -0.000016755 0.000028157 -0.000009607 0.000031810 -0.000000383 -0.000000558 0.000010603 -0.000036513 0.000004017 -0.000009761 0.000003566 0.000000884 -0.000012872 -0.000009651 -0.000001181 -0.000000022 0.000030942 0.000019033 -0.000019600 -0.000006850 -0.000048157 0.000011061 0.000035352 -0.000003757 0.000015189 -0.000010764 0.000007040 -0.000026505 0.000012487 -0.000000472 -0.000005883 -0.000004934 -0.000004767 -0.000012204 0.000013768 -0.000000043 -0.000015322 -0.000006332 -0.000003354 -0.000021952 -0.000000974 -0.000002351 0.000013320 -0.000000069 0.000004456 0.000039416 0.000002726 0.000003589 0.000006282 0.000017449 -0.000006231 0.000016131 -0.000003808 0.000002848 0.000025896 0.000002363 -0.000002192 -0.000003484 -0.000011317 0.000007585 0.000007941 -0.000009004 0.000002832 0.000026327 -0.000049313 0.000003274 -0.000056299 0.000013848 0.000003769 -0.000013639 0.000006827 -0.000001157 0.000000729 0.000005395 -0.000003522 -0.000005897 -0.000001259 -0.000000300 -0.000002882 0.000001453 0.000003046 -0.000002841 0.000000562 0.000001233 0.000003216 -0.000004081 -0.000002563 0.000000192 0.000004564 0.000002993 0.000001453 -0.000001484 -0.000000675 0.000012283 -0.000032371 -0.000004124 0.000004069 0.000009645 0.000028411 378.03996099999983 AuxInfo=1/0/N:21,24,18,20,19,17,23,22,14,13,12,15,11,16,2,1,9,10,5,6,7,8,4,3/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,22.1,24.4/rA:33ClClP4OO1OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;s3;s3;s3;;;s9s10;s9;s11;s12;s4s13;s5s10s14;s13;s12;s14;s15;s18;s1s17;s2s19s21;s20s22;s9;s17;s18;s19;s20;s21;s24;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000132799 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H9Cl2N2O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.03996099999983 0 1 AuxInfo=1/0/N:21,24,18,20,19,17,23,22,14,13,12,15,11,16,2,1,9,10,5,6,7,8,4,3/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,22.1,24.4/rA:33ClClP4OO1OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;s3;s3;s3;;;s9s10;s9;s11;s12;s4s13;s5s10s14;s13;s12;s14;s15;s18;s1s17;s2s19s21;s20s22;s9;s17;s18;s19;s20;s21;s24;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17916.inp" -scrdir="/scratch/" chk=000132799-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000132799 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 35 35 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000316 0.000060 0.185856 0.029651 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.278033e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2376.7887489742 282 648 282 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 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 0 0 378.03996099999983 AuxInfo=1/0/N:21,24,18,20,19,17,23,22,14,13,12,15,11,16,2,1,9,10,5,6,7,8,4,3/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,22.1,24.4/rA:33ClClP4OO1OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;s3;s3;s3;;;s9s10;s9;s11;s12;s4s13;s5s10s14;s13;s12;s14;s15;s18;s1s17;s2s19s21;s20s22;s9;s17;s18;s19;s20;s21;s24;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.834348 0.000000 7.153160 9.311250 0.000000 6.031828 8.435645 1.723043 0.000000 7.002775 5.493458 7.913236 6.468610 0.000000 7.071351 9.257920 1.711662 2.620885 7.650828 0.000000 8.479978 8.288512 1.709203 2.499926 7.932052 2.719809 0.000000 7.488248 10.815878 1.585666 2.879552 9.299586 2.805355 2.814574 0.000000 6.521690 6.018396 4.018704 2.651180 4.094207 4.217627 3.890689 5.444657 0.000000 5.273573 6.566448 5.810237 4.293620 2.342341 5.667764 6.117703 7.096167 2.396897 0.000000 5.258057 6.814699 4.511318 2.969587 3.544750 4.538137 4.848292 5.798409 1.386581 1.331543 0.000000 7.678916 4.618897 5.093849 3.925515 3.689587 5.196381 4.575671 6.581030 1.399836 2.846172 2.424002 0.000000 4.116140 8.285915 3.974349 2.446075 4.767606 4.087993 4.806866 4.984145 2.475932 2.425617 1.496696 3.777452 0.000000 7.733370 4.109551 6.347345 5.070773 2.419421 6.273030 5.967036 7.831542 2.422208 2.485515 2.782917 1.425358 4.279398 0.000000 4.597893 9.006793 2.783460 1.434607 6.089290 3.215008 3.901715 3.600294 2.989939 3.760792 2.599397 4.388746 1.421825 5.228177 0.000000 6.606047 5.320916 6.686330 5.249082 1.264547 6.508714 6.675150 8.087005 2.829834 1.422207 2.394587 2.529819 3.754564 1.497494 4.988539 0.000000 2.783301 9.201269 5.146851 3.731972 4.910011 5.126342 6.160134 5.945635 3.741698 2.766777 2.486300 4.909042 1.421101 5.096669 2.427180 4.185151 0.000000 8.960916 4.102654 5.262358 4.433525 4.888817 5.485299 4.291684 6.732338 2.456726 4.265385 3.726640 1.419607 4.931158 2.472819 5.251310 3.838538 6.178365 0.000000 9.062096 2.792217 7.508054 6.345192 2.895330 7.402944 6.906865 9.021000 3.718229 3.790337 4.199419 2.454637 5.695871 1.416521 6.614838 2.532229 6.480722 2.847829 0.000000 4.095949 10.414946 3.227318 2.461244 7.242030 3.689242 4.684839 3.429442 4.397303 4.902064 3.884797 5.796781 2.479227 6.595821 1.409397 6.225355 2.825458 6.636945 7.994757 0.000000 10.115354 2.790537 6.607491 5.837595 5.129365 6.739226 5.518457 8.076778 3.727937 5.122378 4.862415 2.438567 6.186749 2.837627 6.620520 4.335000 7.347527 1.404698 2.463320 8.016147 0.000000 1.816651 10.569716 5.381978 4.215229 6.266174 5.412704 6.668128 5.830125 4.920127 4.166586 3.787073 6.182774 2.448524 6.474965 2.781248 5.583927 1.400577 7.376670 7.868512 2.424832 8.611594 0.000000 10.140634 1.821727 7.597946 6.642286 4.292012 7.583822 6.699670 9.107264 4.196693 4.911916 5.030208 2.797312 6.486039 2.426965 7.185235 3.806054 7.456258 2.436456 1.399643 8.593283 1.417351 8.806296 0.000000 2.786818 11.140680 4.600953 3.748207 7.325514 4.816652 6.064923 4.733124 5.209644 5.073303 4.358917 6.580053 2.864749 7.141242 2.436345 6.483878 2.457296 7.598379 8.557608 1.409353 8.929163 1.410636 9.332643 0.000000 6.714048 6.625177 3.092096 1.822365 5.120470 3.554760 2.915222 4.505543 1.029054 3.296478 2.077942 2.123620 2.610114 3.368447 2.589252 3.856648 4.013620 2.689295 4.568991 3.954829 4.082740 4.986334 4.826457 4.989892 0.000000 2.957577 8.892606 6.065735 4.590955 4.144487 5.939320 6.935099 6.972965 3.993013 2.330106 2.614279 4.933561 2.148531 4.808135 3.405799 3.649942 1.094298 6.302590 6.111854 3.919292 7.331269 2.196055 7.230323 3.462108 4.505432 0.000000 9.156859 4.964838 4.575118 4.002048 5.845424 4.982350 3.382709 5.976993 2.709122 4.894422 4.091059 2.186983 5.046799 3.464851 5.062591 4.715424 6.400909 1.095514 3.943312 6.377660 2.174311 7.469455 3.434492 7.485567 2.506819 6.701279 0.000000 9.307590 2.965670 8.454964 7.229623 2.566942 8.269673 7.946624 9.963802 4.581359 4.122918 4.814480 3.436130 6.292554 2.161135 7.348108 2.717453 6.887273 3.941495 1.093929 8.689077 3.466967 8.287798 2.193222 9.114388 5.503107 6.357395 5.036930 0.000000 4.962705 11.036701 2.910104 2.692570 8.225827 3.615585 4.469519 2.626847 5.061389 5.884570 4.773764 6.440132 3.466348 7.382017 2.177955 7.156442 3.920725 7.105338 8.751106 1.095541 8.507367 3.423140 9.222748 2.176107 4.434941 5.014418 6.686873 9.516009 0.000000 11.100472 2.907537 7.037717 6.467443 6.200533 7.231438 5.745185 8.448750 4.626092 6.190937 5.846192 3.436554 7.101836 3.931234 7.396845 5.428672 8.321437 2.175231 3.446323 8.765543 1.093777 9.544686 2.181284 9.766194 4.813465 8.364973 2.513987 4.365130 9.159035 0.000000 2.922864 12.231847 5.256371 4.636441 8.351715 5.486830 6.813299 5.088101 6.285080 6.133588 5.451739 7.662773 3.958030 8.233640 3.431932 7.550296 3.446428 8.651680 9.649880 2.178800 9.995555 2.183478 10.422238 1.093334 6.013280 4.369035 8.489776 10.196497 2.514332 10.812299 0.000000 7.409834 10.145534 2.313680 3.471606 8.503071 0.991313 3.404212 2.901520 5.194879 6.519570 5.433109 6.168324 4.858395 7.212352 3.922766 7.397272 5.751984 6.433670 8.328526 4.103484 7.655291 5.853474 8.503392 5.134580 4.541226 6.595136 5.904150 9.174600 3.867447 8.106069 5.644856 0.000000 9.282882 8.869128 2.304296 3.334587 8.865303 3.403362 0.990823 2.903958 4.814427 7.076948 5.802040 5.419733 5.719467 6.832001 4.725234 7.607207 7.052034 4.970403 7.697003 5.356786 6.101036 7.476365 7.367541 6.761587 3.831061 7.861287 3.964034 8.759229 4.975283 6.176378 7.423895 3.898661 0.000000 C14H9Cl2N2O5P 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 0 0 378.03996099999983 AuxInfo=1/0/N:21,24,18,20,19,17,23,22,14,13,12,15,11,16,2,1,9,10,5,6,7,8,4,3/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,22.1,24.4/rA:33ClClP4OO1OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;s3;s3;s3;;;s9s10;s9;s11;s12;s4s13;s5s10s14;s13;s12;s14;s15;s18;s1s17;s2s19s21;s20s22;s9;s17;s18;s19;s20;s21;s24;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2477779 0.1068153 0.0765354 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= 15225 NPrTT= 76773 LenC2= 12179 LenP2D= 37385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.97D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 257 257 257 258 258 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2283.73761070941 -2282.60906478518 1.128545924230 -2283.65600171559 -1.046936930405 -2284.26183189894 -0.605830183348 -2284.32440394744 -0.062572048505 -2284.39025609818 -0.065852150739 -2284.39506537576 -0.004809277582 -2284.39733035041 -0.002264974644 -2284.39768069989 -0.000350349482 -2284.39772036891 -0.000039669021 -2284.39772326248 -0.000002893570 -2284.39783186436 -0.000108601882 -2284.39783425790 -0.000002393537 -2284.39782835019 0.000005907707 -2284.39783770974 -0.000009359546 -2284.39783809208 -0.000000382344 -2284.39783809952 -0.000000007440 -2284.39783810000 -0.000000000475 -2284.39783810007 -0.000000000073 -2284.39783810008 -0.000000000009 -2284.39783810011 -0.000000000027 -2284.39783810 21 2.276104338589e+03 -1.014092124260e+04 3.203630316938e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261028 IEndB= 261028 NGot= 402653184 MDV= 402488603 LenX= 402488603 LenY= 402408638 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 8.47D+02 1.32D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 3.36D+02 2.91D+00. 99 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 1.80D+00 1.76D-01. 99 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 2.32D-03 5.22D-03. 96 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.07D-06 6.99D-05. 32 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 1.52D-10 1.27D-06. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 3.32D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 527 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.931 19.818 267.012 5.924 -18.738 99.564 659.748 3.988 598.221 24.682 -74.507 170.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4686.700S Sun Jul 9 16:42:20 2017 -100.71775 -100.71010 -76.58693 -18.86519 -18.85412 -18.85072 -18.80985 -18.73404 -14.07094 -14.00242 -10.02018 -10.01761 -10.00077 -9.99040 -9.98493 -9.98050 -9.96690 -9.95295 -9.95193 -9.94287 -9.94240 -9.94083 -9.94069 -9.93264 -9.19671 -9.18908 -7.02267 -7.01492 -7.00869 -7.00821 -7.00111 -7.00069 -6.55488 -4.77141 -4.77101 -4.77077 -1.05497 -1.00599 -0.99719 -0.95128 -0.94170 -0.92669 -0.84429 -0.83243 -0.82020 -0.78980 -0.77516 -0.73804 -0.71611 -0.70977 -0.69348 -0.65737 -0.62681 -0.61204 -0.59657 -0.58050 -0.57257 -0.55239 -0.53622 -0.52453 -0.51140 -0.49005 -0.47431 -0.46268 -0.45902 -0.44151 -0.43429 -0.43033 -0.42745 -0.41913 -0.41578 -0.41069 -0.40256 -0.39842 -0.37844 -0.36898 -0.36470 -0.36204 -0.35979 -0.35806 -0.35356 -0.34729 -0.34543 -0.33244 -0.33102 -0.31631 -0.30286 -0.30027 -0.29773 -0.28248 -0.27614 -0.27289 -0.25479 -0.24624 -0.23896 -0.23054 -0.21235 -0.19971 -0.12029 -0.11317 -0.08615 -0.07211 -0.05575 -0.04524 -0.03306 -0.02873 -0.02637 -0.02191 -0.00188 0.01878 0.02828 0.04617 0.06308 0.08076 0.08677 0.08966 0.10874 0.11248 0.13129 0.13595 0.14009 0.14260 0.15095 0.16304 0.17419 0.18228 0.19295 0.19807 0.20217 0.21831 0.22305 0.22846 0.23226 0.24511 0.25840 0.26661 0.27096 0.27183 0.27848 0.28408 0.29330 0.29671 0.30403 0.31653 0.32015 0.32661 0.32976 0.33631 0.34027 0.34829 0.35054 0.35191 0.35368 0.36123 0.36913 0.37121 0.37360 0.37730 0.38356 0.39138 0.39716 0.40252 0.40636 0.41353 0.42117 0.42852 0.43537 0.44275 0.46152 0.46760 0.48404 0.49037 0.50376 0.50788 0.51293 0.52344 0.53030 0.54436 0.56071 0.56896 0.57360 0.57569 0.58412 0.58728 0.59853 0.60326 0.61709 0.62464 0.62963 0.63549 0.64058 0.66438 0.67367 0.67657 0.68087 0.68743 0.69689 0.70466 0.70870 0.72076 0.72936 0.74057 0.75121 0.77551 0.77785 0.80174 0.80295 0.80739 0.82681 0.82771 0.84478 0.87265 0.89155 0.90312 0.91471 0.91504 0.93013 0.95390 0.96495 0.97101 0.97352 1.00738 1.02700 1.03432 1.05010 1.07235 1.09157 1.10460 1.12694 1.13607 1.14865 1.16299 1.18965 1.21543 1.22162 1.29322 1.31642 1.33801 1.39436 1.41593 1.42817 1.45123 1.52681 1.57209 1.70671 1.71513 4.53570 4.58756 4.63347 5.86144 5.86855 5.89534 5.89776 5.90158 5.90432 6.08631 8.80168 8.81734 22.22278 22.32041 22.46968 22.48084 22.53927 22.54484 22.56703 22.58975 22.64882 22.65818 22.66491 22.67367 22.74887 22.75735 31.48506 31.56492 41.33394 41.39293 41.42822 41.50021 41.57132 166.42550 217.70416 217.72129 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 32 33 Cl Cl P O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H -0.028378 -0.044247 1.355121 -0.633185 -0.219736 -0.633664 -0.657550 -0.566462 -0.454433 -0.044897 0.050684 0.399313 0.140780 0.059477 0.326398 -0.049104 -0.238691 -0.390720 -0.286904 -0.340202 -0.175673 -0.144059 -0.140978 -0.211305 0.407920 0.333873 0.254863 0.301000 0.281172 0.259373 0.266805 0.410101 0.413306 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl P O O O O O N N C C C C C C C C C C C C C C -0.028378 -0.044247 1.355121 -0.633185 -0.219736 -0.223562 -0.244244 -0.566462 -0.046513 -0.044897 0.050684 0.399313 0.140780 0.059477 0.326398 -0.049104 0.095182 -0.135856 0.014097 -0.059030 0.083701 -0.144059 -0.140978 0.055500 0.00000 -1.62651235e+00 3.91458016e+00 -3.99865534e-02 3.72930934e+02 1.98175883e+01 2.67012398e+02 5.92422545e+00 -1.87376039e+01 9.95635577e+01 -4.0498 -1.5804 0.0014 0.0016 0.0019 4.0901 17.0835 24.2826 28.5478 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8198 24.2809 28.4231 46.7014 50.1616 57.7749 78.7131 99.0269 118.2387 144.1857 155.9091 165.6877 178.7667 200.0803 205.9041 214.8194 259.5047 277.3721 306.8424 314.7623 322.0592 333.7663 352.2341 367.4715 370.8888 385.9900 409.0907 431.3355 460.9181 481.8614 512.1541 531.0873 536.9037 547.6562 610.3594 621.9774 627.6078 655.9817 676.8201 684.5974 685.7995 725.2765 747.0169 756.4249 782.8558 788.1480 808.6600 826.4065 837.1537 846.2981 866.3440 929.6490 932.3291 943.9733 955.6202 964.4046 1003.6602 1015.7251 1020.8052 1061.3482 1077.7057 1084.5456 1105.2155 1124.5313 1149.6012 1173.5857 1198.3966 1238.8179 1256.9044 1279.5277 1293.3378 1372.1454 1377.3513 1401.5190 1403.3702 1454.7048 1463.0366 1480.0221 1540.8990 1568.4324 1582.7249 1600.9050 1601.7758 1616.5653 3141.2609 3146.0735 3162.5580 3171.8420 3174.2825 3178.0340 3408.0650 3593.2825 3603.0520 4.3113 10.7032 3.1956 4.8921 10.8745 4.2373 13.0629 6.4588 7.7081 6.8588 9.6691 11.6686 6.2266 8.9287 7.9028 7.1185 2.9827 7.4244 4.8779 1.5190 7.9219 7.0034 5.9158 8.7952 6.5965 10.0865 6.4319 3.6071 3.9362 6.5696 8.0722 4.2816 9.3520 4.0879 8.7173 7.3474 7.8001 9.0272 6.0576 7.5922 6.7371 8.5950 4.6237 6.8346 7.8561 3.6330 1.4541 1.4071 3.1836 1.7624 6.6498 7.0388 1.4040 1.3768 1.3532 1.3509 1.4724 6.8019 1.4225 1.9279 2.1023 3.0042 4.5380 2.0060 1.5035 2.7790 2.9808 1.5823 1.3876 2.4178 2.1740 3.9158 8.7335 6.9539 5.2201 3.0042 3.3662 3.4090 3.6138 8.3576 9.1900 7.4360 5.5267 7.4234 1.0904 1.0913 1.0927 1.0929 1.0960 1.0963 1.0804 1.0666 1.0668 0.0007 0.0037 0.0015 0.0063 0.0161 0.0083 0.0477 0.0373 0.0635 0.0840 0.1385 0.1887 0.1172 0.2106 0.1974 0.1935 0.1183 0.3365 0.2706 0.0887 0.4841 0.4597 0.4324 0.6997 0.5346 0.8854 0.6342 0.3954 0.4927 0.8987 1.2475 0.7115 1.5884 0.7224 1.9134 1.6747 1.8102 2.2887 1.6349 2.0965 1.8669 2.6638 1.5202 2.3041 2.8367 1.3296 0.5603 0.5662 1.3145 0.7437 2.9406 3.5842 0.7190 0.7228 0.7281 0.7403 0.8738 4.1346 0.8734 1.2795 1.4386 2.0820 3.2659 1.4946 1.1707 2.2551 2.5222 1.4307 1.2916 2.3323 2.1426 4.3438 9.7618 8.0477 6.0572 3.7456 4.2452 4.3997 5.0554 12.1134 13.5637 11.2284 8.3545 11.4298 6.3394 6.3638 6.4392 6.4781 6.5067 6.5239 7.3934 8.1141 8.1598 3.2637 0.3238 13.9547 6.4050 0.9151 14.5018 1.7092 0.5554 6.0697 0.0520 1.4596 4.5249 1.6669 14.2274 18.2569 21.8031 49.6562 10.5662 14.4311 149.4397 37.9366 3.4785 1.6236 17.0337 33.7911 22.4057 11.1213 0.7132 4.5030 6.4407 2.2717 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