Gaussian 09 GINC-KIMIK2022 CBGUSER 000243982 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 332.2498999999998 0 1 AuxInfo=1/0/N:23,24,17,18,19,21,22,14,15,13,11,16,20,10,12,7,6,9,8,4,5,2,3,1/E:(3,4)(6,7)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:38SO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;;s8s10;s7s11;s10;s12;s9s15;s11;s11;s14s16;s1;s17s20;s18s20;s13;s1;s14;s15;s6;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14045.inp" -scrdir="/scratch/" chk=000243982.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 000243982 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 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 2 2 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 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 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 R36 R37 R38 R39 1 1 2 3 4 5 6 6 6 7 8 9 10 10 11 11 11 12 13 14 14 15 15 16 17 17 18 18 19 20 20 21 22 23 23 23 24 24 24 20 24 8 8 9 9 7 10 27 13 12 16 12 14 13 17 18 15 23 19 25 16 26 19 21 28 22 29 30 21 22 31 32 33 34 35 36 37 38 1.7542 1.8019 1.2159 1.2363 1.2206 1.2202 1.3834 1.3781 1.0498 1.3083 1.4524 1.4677 1.437 1.4366 1.4867 1.4067 1.4013 1.4135 1.495 1.3679 1.097 1.386 1.1059 1.4277 1.3931 1.09 1.3994 1.0909 1.0986 1.4039 1.3946 1.0917 1.0887 1.1018 1.1013 1.1015 1.0962 1.096 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 A61 A62 20 7 7 10 6 2 2 3 4 4 5 6 6 12 13 13 17 8 8 10 7 7 11 10 10 19 12 12 16 9 9 15 11 11 21 11 11 22 14 14 16 1 1 21 17 17 20 18 18 20 13 13 13 33 33 34 1 1 1 36 36 37 1 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 10 27 27 13 3 12 12 5 16 16 12 14 14 17 18 18 10 15 15 11 23 23 19 25 25 16 26 26 15 19 19 21 28 28 22 29 29 16 30 30 21 22 22 20 31 31 20 32 32 33 34 35 34 35 35 36 37 38 37 38 38 106.3047 118.3888 121.7452 119.8649 120.4446 123.2152 118.8099 117.9749 124.9255 117.4974 117.5771 120.0082 121.772 118.2198 119.5195 120.4384 120.042 123.3923 116.955 119.6527 115.4137 127.2544 117.3319 121.2242 118.2039 120.5716 120.368 119.2396 120.3925 120.2965 119.1306 120.5729 119.9814 120.117 119.8994 120.0659 120.0507 119.8831 119.9621 121.5541 118.4837 114.8159 124.2703 120.9133 119.5174 119.7487 120.7336 119.4759 119.0882 121.4357 112.3097 111.954 112.2797 106.5715 105.8182 107.5003 112.4263 112.4511 107.042 109.1991 107.7194 107.7678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 20 20 20 10 27 7 7 27 27 6 6 2 2 3 3 4 4 5 5 6 6 14 14 6 6 12 12 17 17 18 18 13 13 18 18 13 13 17 17 8 8 10 10 7 7 7 11 11 11 10 10 25 25 12 12 26 26 9 9 15 15 11 11 28 28 11 11 29 29 1 1 22 22 1 1 21 21 1 1 1 1 1 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 24 24 24 7 7 10 10 10 10 13 13 12 12 12 12 16 16 16 16 12 12 12 12 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 23 23 23 23 23 23 19 19 19 19 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 21 22 36 37 38 13 13 12 14 12 14 11 23 10 15 10 15 15 19 15 19 8 15 8 15 19 25 19 25 7 23 7 23 21 28 21 28 22 29 22 29 16 26 16 26 33 34 35 33 34 35 16 30 16 30 9 19 9 19 14 30 14 30 20 31 20 31 20 32 20 32 17 31 17 31 18 32 18 32 -177.1618 3.0902 60.5101 -63.2329 178.6019 178.8765 -0.7381 179.586 -0.3803 -0.7921 179.2417 179.7377 -0.2629 -179.9429 0.0408 0.0487 -179.9675 -179.8471 0.1957 0.1164 -179.8408 0.1711 -179.8122 -179.8614 0.1552 179.8317 -0.3787 -0.1351 179.6545 125.6203 -54.3791 -54.4684 125.5322 179.4521 -1.0931 -0.4595 178.9953 -179.1631 1.0257 0.7477 -179.0635 179.9918 -0.0244 -0.0238 179.96 173.0786 -67.0674 53.9658 -6.9221 112.9319 -126.0349 -0.0174 179.9532 -179.8021 0.1685 179.9107 -0.1327 -0.0729 179.8837 -179.8882 0.1404 0.1547 -179.8167 -0.0909 179.7201 -179.5469 0.2641 -0.4803 179.681 179.3313 -0.5074 -179.3973 0.7936 0.3599 -179.4492 179.6595 -0.5058 -0.0739 179.7609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 228 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 38 38 38 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= 15576 NPrTT= 79946 LenC2= 11992 LenP2D= 37241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.09D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00426 0.00635 0.00796 0.01056 0.01128 0.01478 0.01529 0.01551 0.01626 0.01713 0.01741 0.01766 0.01852 0.01907 0.01928 0.02033 0.02038 0.02076 0.02086 0.02103 0.02106 0.02118 0.02132 0.02135 0.02187 0.02242 0.03020 0.04955 0.06870 0.07257 0.09332 0.09697 0.09894 0.10471 0.14105 0.15181 0.15626 0.15979 0.16000 0.16000 0.16001 0.16001 0.16007 0.16010 0.16021 0.16046 0.16168 0.16367 0.21300 0.21932 0.22016 0.22478 0.22585 0.22941 0.23930 0.24365 0.24638 0.24964 0.24996 0.25000 0.25004 0.25022 0.25031 0.25078 0.25531 0.27512 0.28653 0.30030 0.32621 0.33037 0.33058 0.33396 0.33585 0.33619 0.33839 0.33913 0.34033 0.34120 0.34291 0.34611 0.34704 0.34888 0.35082 0.36222 0.36893 0.38050 0.38874 0.39733 0.40381 0.40679 0.41571 0.42413 0.42526 0.44625 0.45513 0.45761 0.46772 0.47073 0.49241 0.49557 0.50076 0.66933 0.72181 0.88460 0.95131 0.96227 0.98777 RFO step: Lambda=-7.87238373D-08. 1 2 0.00097554 0.00000054 0.00000040 0.00000004 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 R36 R37 R38 R39 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 A56 A57 A58 A59 A60 A61 A62 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 3.44579 3.54653 2.43251 2.49471 2.44760 2.44313 2.61799 2.60034 1.96896 2.52303 2.75828 2.78316 2.73493 2.71068 2.79596 2.69405 2.69706 2.66881 2.87155 2.62840 2.06194 2.64357 2.06530 2.69325 2.65687 2.06776 2.65293 2.06640 2.06556 2.68215 2.68234 2.07022 2.06752 2.07352 2.09368 2.09339 2.08034 2.08035 2.07988 1.79536 2.09978 2.18195 2.00142 2.03424 2.12762 2.08851 2.06705 2.16619 2.05229 2.06471 2.11930 2.11084 2.05305 2.13517 2.10016 2.04784 2.13330 2.03777 2.11212 2.02602 2.13034 2.12682 2.11654 2.04624 2.12040 2.07861 2.09402 2.11055 2.07998 2.08367 2.11954 2.11815 2.10930 2.05561 2.12328 2.06668 2.09321 2.08650 2.12147 2.07521 2.03605 2.17108 2.07605 2.10258 2.08712 2.09348 2.09846 2.07587 2.10885 1.96408 1.94391 1.93587 1.87964 1.86604 1.86977 1.93225 1.93297 1.83559 1.93832 1.91106 1.91082 -3.12755 0.01720 1.07422 -1.08375 3.13678 -3.13614 0.01439 3.13993 -0.00082 -0.00972 3.13272 3.13891 0.00111 -3.13609 0.00430 0.00597 -3.13683 -3.13989 0.00240 0.00100 -3.13990 0.00225 -3.13809 -3.14017 0.00268 3.13846 -0.00594 -0.00232 3.13646 2.98266 -0.16271 -0.15236 2.98546 -3.13597 -0.01142 -0.00077 3.12378 3.13916 -0.00855 0.00382 3.13929 -3.14129 -0.00015 -0.00089 3.14025 3.04737 -1.12307 0.95779 -0.09022 2.02253 -2.17980 0.00018 3.14119 -3.13849 0.00253 3.14093 -0.00137 -0.00019 3.14068 -3.14056 0.00159 0.00175 -3.13928 -0.00346 3.13575 -3.12851 0.01069 -0.00263 3.13374 -3.13802 -0.00164 -3.13396 0.01003 0.00466 -3.13454 3.13672 0.00044 -0.00165 -3.13793 0.00003 0.00004 0.00007 -0.00007 0.00003 0.00004 0.00004 -0.00003 0.00000 -0.00003 -0.00004 -0.00008 0.00002 0.00001 0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00003 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 0.00002 0.00000 0.00002 0.00002 0.00005 -0.00001 0.00000 0.00001 -0.00004 -0.00007 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0.00038 0.00052 0.00039 -0.00003 0.00008 -0.00003 0.00007 -0.00001 -0.00001 -0.00001 0.00000 -0.00007 -0.00006 0.00000 0.00000 -0.00032 -0.00027 -0.00028 -0.00018 -0.00013 -0.00014 0.00000 0.00003 -0.00004 -0.00001 -0.00002 -0.00004 -0.00002 -0.00005 0.00002 -0.00001 0.00004 0.00001 0.00005 0.00006 -0.00005 -0.00003 0.00003 0.00006 0.00002 0.00005 -0.00008 -0.00010 -0.00003 -0.00004 0.00005 0.00002 -0.00001 -0.00004 0.00013 0.00015 0.00007 -0.00012 0.00003 0.00004 0.00011 -0.00006 -0.00001 -0.00009 -0.00007 -0.00019 0.00002 0.00002 0.00012 0.00002 -0.00005 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00004 0.00000 0.00001 0.00001 -0.00009 -0.00001 0.00000 0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00008 -0.00009 -0.00011 0.00019 -0.00023 0.00004 -0.00005 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00015 0.00007 0.00008 -0.00001 0.00004 -0.00003 0.00006 0.00008 -0.00013 0.00000 0.00001 -0.00001 0.00007 -0.00002 -0.00004 0.00005 0.00003 -0.00008 -0.00004 -0.00010 0.00014 -0.00004 0.00000 0.00004 0.00005 0.00000 -0.00004 -0.00008 -0.00003 0.00011 -0.00005 0.00006 -0.00001 -0.00006 0.00001 0.00005 -0.00006 -0.00009 0.00008 0.00005 -0.00001 0.00004 -0.00006 -0.00003 -0.00006 0.00006 0.00007 0.00002 -0.00080 -0.00071 -0.00128 -0.00129 -0.00127 -0.00005 -0.00003 -0.00005 -0.00011 -0.00007 -0.00013 0.00010 -0.00017 0.00001 -0.00005 -0.00006 -0.00012 -0.00022 -0.00024 0.00014 0.00012 -0.00012 -0.00006 -0.00006 0.00000 0.00008 0.00012 0.00002 0.00006 0.00079 0.00106 0.00065 0.00093 -0.00001 0.00012 0.00012 0.00025 0.00006 0.00016 -0.00007 0.00003 0.00004 0.00006 -0.00002 -0.00001 -0.00088 -0.00092 -0.00088 -0.00117 -0.00121 -0.00117 -0.00003 -0.00008 -0.00007 -0.00012 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00007 0.00001 0.00006 -0.00005 0.00006 -0.00017 -0.00006 -0.00006 0.00012 -0.00016 0.00001 0.00001 -0.00010 -0.00008 -0.00019 0.00004 -0.00014 0.00013 -0.00005 0.00018 0.00020 0.00010 -0.00013 0.00004 0.00006 0.00016 -0.00007 -0.00002 -0.00008 -0.00011 -0.00026 0.00003 0.00003 0.00016 0.00005 -0.00005 -0.00001 0.00005 -0.00004 0.00000 0.00002 0.00001 0.00005 -0.00004 -0.00001 0.00005 0.00000 0.00001 0.00001 -0.00011 -0.00002 -0.00001 0.00000 -0.00006 0.00002 -0.00001 -0.00002 -0.00001 -0.00004 -0.00008 -0.00012 0.00020 -0.00016 0.00002 -0.00006 0.00004 -0.00004 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00007 0.00002 0.00006 0.00001 0.00002 -0.00002 0.00000 0.00006 -0.00006 0.00000 0.00002 -0.00002 0.00007 -0.00002 -0.00005 0.00005 0.00003 -0.00008 -0.00003 -0.00011 0.00015 -0.00002 -0.00004 0.00006 0.00005 -0.00001 -0.00005 -0.00010 -0.00003 0.00013 -0.00007 0.00008 -0.00001 -0.00007 0.00001 0.00006 -0.00005 -0.00010 0.00008 0.00009 -0.00005 0.00004 -0.00009 -0.00007 -0.00007 0.00009 0.00009 0.00004 -0.00079 -0.00076 -0.00150 -0.00150 -0.00148 0.00006 -0.00007 -0.00010 -0.00016 0.00001 -0.00005 0.00007 -0.00008 0.00005 0.00005 -0.00007 -0.00007 -0.00027 -0.00027 0.00013 0.00014 -0.00001 -0.00002 0.00004 0.00004 0.00004 0.00012 -0.00002 0.00006 0.00130 0.00144 0.00117 0.00132 -0.00003 0.00019 0.00009 0.00031 0.00005 0.00015 -0.00007 0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00120 -0.00119 -0.00116 -0.00135 -0.00134 -0.00131 -0.00003 -0.00005 -0.00011 -0.00013 -0.00002 -0.00003 -0.00004 -0.00005 0.00005 0.00006 0.00006 0.00007 0.00000 0.00012 -0.00022 -0.00010 -0.00003 0.00018 -0.00014 0.00007 -0.00007 -0.00020 -0.00010 -0.00023 0.00009 -0.00012 0.00012 -0.00009 3.44597 3.54672 2.43261 2.49459 2.44765 2.44319 2.61815 2.60027 1.96894 2.52295 2.75817 2.78289 2.73496 2.71071 2.79611 2.69410 2.69700 2.66880 2.87160 2.62836 2.06194 2.64359 2.06531 2.69330 2.65683 2.06775 2.65298 2.06639 2.06557 2.68215 2.68223 2.07021 2.06751 2.07351 2.09362 2.09341 2.08033 2.08033 2.07987 1.79532 2.09970 2.18184 2.00161 2.03408 2.12763 2.08846 2.06710 2.16615 2.05231 2.06472 2.11931 2.11083 2.05304 2.13509 2.10018 2.04790 2.13330 2.03778 2.11210 2.02602 2.13040 2.12676 2.11654 2.04626 2.12038 2.07868 2.09400 2.11050 2.08004 2.08370 2.11945 2.11812 2.10919 2.05575 2.12326 2.06664 2.09327 2.08656 2.12147 2.07516 2.03595 2.17105 2.07618 2.10251 2.08720 2.09347 2.09839 2.07588 2.10891 1.96403 1.94381 1.93596 1.87973 1.86598 1.86981 1.93215 1.93290 1.83552 1.93841 1.91115 1.91086 -3.12834 0.01644 1.07272 -1.08526 3.13530 -3.13609 0.01432 3.13983 -0.00098 -0.00971 3.13267 3.13898 0.00103 -3.13604 0.00435 0.00590 -3.13690 -3.14017 0.00214 0.00113 -3.13976 0.00223 -3.13811 -3.14012 0.00273 3.13850 -0.00582 -0.00233 3.13653 2.98397 -0.16127 -0.15118 2.98677 -3.13601 -0.01123 -0.00068 3.12410 3.13920 -0.00840 0.00374 3.13932 -3.14131 -0.00016 -0.00091 3.14024 3.04617 -1.12427 0.95663 -0.09157 2.02118 -2.18111 0.00015 3.14114 -3.13860 0.00240 3.14091 -0.00140 -0.00023 3.14064 -3.14051 0.00166 0.00180 -3.13921 -0.00346 3.13587 -3.12873 0.01059 -0.00266 3.13392 -3.13816 -0.00157 -3.13404 0.00984 0.00455 -3.13476 3.13680 0.00032 -0.00153 -3.13802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000016 0.004825 0.000976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.144965e-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 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 5 6 6 6 7 8 9 10 10 11 11 11 12 13 14 14 15 15 16 17 17 18 18 19 20 20 21 22 23 23 23 24 24 24 20 24 8 8 9 9 7 10 27 13 12 16 12 14 13 17 18 15 23 19 25 16 26 19 21 28 22 29 30 21 22 31 32 33 34 35 36 37 38 1.8234 1.8767 1.2872 1.3201 1.2952 1.2928 1.3854 1.376 1.0419 1.3351 1.4596 1.4728 1.4473 1.4344 1.4796 1.4256 1.4272 1.4123 1.5196 1.3909 1.0911 1.3989 1.0929 1.4252 1.406 1.0942 1.4039 1.0935 1.093 1.4193 1.4194 1.0955 1.0941 1.0973 1.1079 1.1078 1.1009 1.1009 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 A58 A59 A60 A61 A62 20 7 7 10 6 2 2 3 4 4 5 6 6 12 13 13 17 8 8 10 7 7 11 10 10 19 12 12 16 9 9 15 11 11 21 11 11 22 14 14 16 1 1 21 17 17 20 18 18 20 13 13 13 33 33 34 1 1 1 36 36 37 1 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 10 27 27 13 3 12 12 5 16 16 12 14 14 17 18 18 10 15 15 11 23 23 19 25 25 16 26 26 15 19 19 21 28 28 22 29 29 16 30 30 21 22 22 20 31 31 20 32 32 33 34 35 34 35 35 36 37 38 37 38 38 102.8667 120.3088 125.0167 114.6727 116.5533 121.9035 119.6631 118.4334 124.1138 117.5873 118.2989 121.4267 120.942 117.6313 122.3361 120.3305 117.3324 122.229 116.7555 121.0155 116.0825 122.0594 121.8577 121.2688 117.2411 121.4899 119.0958 119.9784 120.9258 119.1742 119.3853 121.4405 121.3613 120.8543 117.7775 121.6549 118.412 119.9322 119.5479 121.5515 118.9006 116.6571 124.3936 118.949 120.4687 119.5833 119.9478 120.2328 118.9386 120.8279 112.5335 111.3779 110.9174 107.6954 106.9159 107.1299 110.7095 110.7511 105.1714 111.0574 109.4955 109.4818 -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 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 24 24 20 20 20 10 27 7 7 27 27 6 6 2 2 3 3 4 4 5 5 6 6 14 14 6 6 12 12 17 17 18 18 13 13 18 18 13 13 17 17 8 8 10 10 7 7 7 11 11 11 10 10 25 25 12 12 26 26 9 9 15 15 11 11 28 28 11 11 29 29 1 1 22 22 1 1 21 1 1 1 1 1 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 24 24 24 7 7 10 10 10 10 13 13 12 12 12 12 16 16 16 16 12 12 12 12 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 23 23 23 23 23 23 19 19 19 19 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 21 22 36 37 38 13 13 12 14 12 14 11 23 10 15 10 15 15 19 15 19 8 15 8 15 19 25 19 25 7 23 7 23 21 28 21 28 22 29 22 29 16 26 16 26 33 34 35 33 34 35 16 30 16 30 9 19 9 19 14 30 14 30 20 31 20 31 20 32 20 32 17 31 17 31 18 32 18 -179.1955 0.9853 61.5481 -62.0945 179.7243 -179.6878 0.8245 179.9048 -0.0468 -0.5569 179.4915 179.8463 0.0634 -179.6847 0.2462 0.3419 -179.7273 -179.9025 0.1376 0.0571 -179.9027 0.1286 -179.7993 -179.9182 0.1538 179.8205 -0.3405 -0.1329 179.7062 170.8941 -9.3225 -8.7294 171.054 -179.6781 -0.6546 -0.0439 178.9796 179.8605 -0.4901 0.2186 179.868 -179.9825 -0.0089 -0.0507 179.9229 174.6013 -64.3473 54.8773 -5.1691 115.8823 -124.8931 0.0102 179.977 -179.822 0.1448 179.9623 -0.0787 -0.0111 179.9479 -179.941 0.0913 0.1001 -179.8676 -0.198 179.665 -179.2505 0.6125 -0.151 179.5502 -179.7952 -0.094 -179.5627 0.5748 0.2668 -179.5957 179.7206 0.0252 -0.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 332.2498999999998 AuxInfo=1/0/N:23,24,17,18,19,21,22,14,15,13,11,16,20,10,12,7,6,9,8,4,5,2,3,1/E:(3,4)(6,7)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:38SO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;;s8s10;s7s11;s10;s12;s9s15;s11;s11;s14s16;s1;s17s20;s18s20;s13;s1;s14;s15;s6;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.228111 0.000000 10.425718 2.157241 0.000000 12.127454 6.158152 7.028832 0.000000 13.288788 4.773740 6.206532 2.164295 0.000000 8.092660 4.138312 2.581331 6.318466 6.338833 0.000000 6.716452 5.520579 3.887977 6.888957 7.280071 1.383432 0.000000 11.012858 1.215920 1.236269 5.986632 5.005491 2.925613 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0.81404 0.74836 0.51328 0.89946 0.87282 0.87192 -0.08275 0.20447 0.13610 1.17414 0.81430 0.72415 0.71004 0.95097 0.87691 0.93100 0.27093 0.13878 0.21402 1.17417 0.81437 0.72382 0.81453 0.95896 0.88415 0.90066 0.25969 0.18412 0.18426 0.50408 0.19668 0.49275 0.18042 0.46191 0.15710 0.51849 0.23764 0.51586 0.22994 0.50386 0.20723 0.51540 0.23409 0.51880 0.23522 0.50690 0.22119 0.50555 0.24204 0.50577 0.24450 0.50844 0.22210 0.50903 0.22438 0.50425 0.22438 8.5157 -0.7075 -1.2763 8.6398 -176.9519 -151.9693 -141.4494 12.4656 -6.6044 -8.5024 -20.1617 4.8209 15.3408 12.4656 -6.6044 -8.5024 123.9038 -15.7220 10.9096 83.9126 14.6421 -49.3544 -64.5591 -7.6465 -1.5913 -28.5207 -17708.5409 -3135.8490 -375.1987 916.9958 -200.8616 -13.0320 -50.6049 115.6578 -11.3729 -3428.9909 -2688.2224 -525.2438 -295.9543 0.8919 -57.5078 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 0 0 0 0 0 332.2498999999998 AuxInfo=1/0/N:23,24,17,18,19,21,22,14,15,13,11,16,20,10,12,7,6,9,8,4,5,2,3,1/E:(3,4)(6,7)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:38SO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;;s8s10;s7s11;s10;s12;s9s15;s11;s11;s14s16;s1;s17s20;s18s20;s13;s1;s14;s15;s6;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.442142 0.000000 10.469724 2.279454 0.000000 12.566936 6.279589 7.176692 0.000000 13.711758 4.804084 6.320086 2.286330 0.000000 8.234781 4.229089 2.596304 6.384810 6.407979 0.000000 6.866501 5.614282 3.884207 6.976259 7.380966 1.385381 0.000000 11.155919 1.287231 1.320146 6.062628 5.032698 2.943784 4.329164 0.000000 12.582041 5.028321 6.107369 1.295216 1.292847 5.687099 6.494510 4.921199 0.000000 9.155471 3.703647 2.860730 5.038289 5.058749 1.376042 2.395178 2.545232 4.311068 0.000000 4.688404 7.792868 5.781351 9.127009 9.732216 3.658007 2.389284 6.513112 8.782385 4.784451 0.000000 10.566298 2.376372 2.389187 4.792404 4.180671 2.462684 3.730609 1.459618 3.769693 1.447261 6.094844 0.000000 6.167927 6.339850 4.301914 8.308649 8.633150 2.314207 1.335128 5.067983 7.795545 3.583240 1.479556 4.776487 0.000000 8.923352 4.841354 4.290148 4.163953 4.808545 2.445580 2.812939 3.825622 3.774504 1.434432 5.017464 2.465314 4.146769 0.000000 11.575501 2.736170 3.644986 3.633386 2.768857 3.748635 4.884195 2.445610 2.476835 2.489063 7.273429 1.412275 6.042958 2.840870 0.000000 11.348053 4.135026 4.809830 2.369276 2.376107 4.214352 5.056397 3.733597 1.472783 2.838314 7.379478 2.423406 6.342936 2.433301 1.398917 0.000000 4.096094 8.810979 6.665000 10.538005 11.084847 4.853735 3.707466 7.559178 10.167157 6.079038 1.425630 7.315380 2.545186 6.414803 8.559134 8.748617 0.000000 4.165035 8.402398 6.606150 8.701452 9.628711 4.176668 2.793617 7.118487 8.556128 5.003216 1.427221 6.424474 2.521659 4.822565 7.418227 7.254246 2.436770 0.000000 10.081020 5.020211 5.081804 2.773510 3.663535 3.716770 4.203806 4.287675 2.502040 2.462385 6.377218 2.829132 5.537358 1.390891 2.463356 1.425209 7.782787 6.065240 0.000000 1.823434 10.622593 8.648076 11.073074 12.067069 6.423653 5.064441 9.337032 10.982426 7.386908 2.867609 8.781439 4.346982 7.259197 9.834184 9.692463 2.452537 2.447928 8.484334 0.000000 2.767972 10.159799 8.045819 11.418947 12.161098 6.104665 4.853784 8.895195 11.169341 7.247680 2.468891 8.553031 3.834150 7.395496 9.735933 9.795680 1.405956 2.813455 8.716762 1.419330 0.000000 2.874678 9.805295 7.996133 9.743201 10.844854 5.579345 4.195353 8.521672 9.719888 6.368737 2.472009 7.801328 3.819125 6.061252 8.745541 8.482360 2.819465 1.403869 7.218941 1.419435 2.445322 0.000000 7.082240 5.998105 3.752237 9.136392 9.105015 2.761441 2.499079 4.825646 8.442465 4.134297 2.621350 4.985030 1.519559 5.079688 6.372993 6.970066 3.052097 3.916429 6.426135 5.321757 4.456082 5.089263 0.000000 1.876741 12.884716 11.109528 12.075829 13.487366 8.668592 7.288116 11.605967 12.280436 9.358317 5.489874 10.803960 6.906819 8.842553 11.634883 11.186803 5.339725 4.507980 9.826116 2.893295 4.228631 3.113652 8.077624 0.000000 7.925892 5.805834 4.943552 4.840937 5.787484 2.649752 2.435320 4.700779 4.669301 2.163567 4.312293 3.443748 3.720667 1.091133 3.931687 3.435897 5.728395 3.898894 2.170398 6.314133 6.579834 5.062078 4.909478 7.772760 0.000000 12.618710 2.380216 3.954849 3.985517 2.450085 4.633970 5.857043 2.639675 2.701089 3.477829 8.239808 2.175190 6.948033 3.933775 1.092909 2.173222 9.483891 8.459872 3.456756 10.861317 10.702608 9.802587 7.116665 12.715349 5.024586 0.000000 8.754031 3.748432 1.749927 7.037302 6.746818 1.041927 2.159041 2.495231 6.197123 2.043546 4.072932 2.581742 2.602571 3.351811 3.987551 4.745209 5.066299 4.857336 4.504788 6.930647 6.412333 6.247510 2.425584 9.360553 3.678329 4.692314 0.000000 4.912524 8.683880 6.452501 11.059173 11.402677 5.028004 4.100195 7.483409 10.575343 6.348319 2.197673 7.450674 2.795548 6.899142 8.771738 9.123709 1.094210 3.442713 8.287202 3.427626 2.146609 3.913086 2.716216 6.316362 6.345364 9.621447 5.015590 0.000000 5.041299 7.881328 6.296543 7.662662 8.688581 3.738125 2.434606 6.619677 7.577026 4.310415 2.172055 5.753611 2.713066 3.910021 6.618140 6.326117 3.425781 1.093490 5.079772 3.438642 3.906933 2.167611 4.220248 5.058501 2.922689 7.686223 4.583089 4.349280 0.000000 10.142925 6.077535 6.161499 2.424101 3.980211 4.614689 4.869231 5.379450 2.695963 3.461922 6.842119 3.921610 6.194597 2.172642 3.438573 2.175254 8.257540 6.311923 1.093046 8.659714 9.058864 7.322539 7.233495 9.687341 2.532796 4.340583 5.480592 8.868876 5.262293 0.000000 2.866257 10.958630 8.782615 12.486583 13.174868 7.014922 5.825469 9.715324 12.208262 8.213243 3.455203 9.474740 4.710815 8.436395 10.699086 10.818764 2.167410 3.908938 9.771418 2.183368 1.095514 3.441175 5.083347 4.612711 7.647618 11.639004 7.221638 2.456814 5.002407 10.136741 0.000000 3.062718 10.353392 8.688182 9.618083 10.924256 6.173739 4.817122 9.085572 9.739093 6.778972 3.451620 8.224548 4.678596 6.247010 9.033986 8.605405 3.913349 2.157378 7.264595 2.191690 3.445629 1.094086 6.040405 2.606465 5.184584 10.114633 6.946771 5.007110 2.478909 7.205061 4.358743 0.000000 6.689077 6.977838 4.705398 10.198438 10.198198 3.842770 3.406859 5.848485 9.527733 5.217857 2.733722 6.073947 2.188827 6.105225 7.464939 8.055157 2.620711 4.141880 7.469124 5.037711 3.958231 5.098169 1.097257 7.894408 5.841456 8.195340 3.505150 1.968885 4.686294 8.236838 4.395134 6.132385 0.000000 7.741604 5.601564 3.378740 9.095724 8.918264 2.828482 2.874358 4.491656 8.333355 4.113851 3.330021 4.793490 2.182645 5.171682 6.180923 6.878143 3.718699 4.585473 6.457941 5.997087 5.103417 5.768162 1.107928 8.745913 5.130280 6.851717 2.309699 3.284419 4.827200 7.319474 5.674742 6.705006 1.780592 0.000000 7.834688 5.440401 3.224399 8.961203 8.765945 2.700268 2.808530 4.330148 8.189320 3.977569 3.377288 4.638159 2.176739 5.057132 6.026667 6.735560 3.900052 4.542096 6.334263 6.077762 5.268593 5.760892 1.107775 8.765493 5.043835 6.692436 2.161210 3.579390 4.698736 7.206916 5.895685 6.653697 1.771579 1.782600 0.000000 2.489036 12.569153 10.877659 11.486244 12.959608 8.385501 7.022201 11.300623 11.737073 8.986414 5.418231 10.430880 6.770527 8.384924 11.198583 10.687388 5.428989 4.340663 9.309077 3.101010 4.453688 3.033753 8.026960 1.100869 7.304936 12.284700 9.132505 6.437196 4.772540 9.117834 4.955470 2.392149 7.952879 8.593331 8.770609 0.000000 2.489601 12.598617 10.885215 11.644793 13.079585 8.427062 7.070918 11.332340 11.870000 9.058406 5.422018 10.493893 6.774997 8.498978 11.284069 10.804239 5.438447 4.339225 9.443514 3.106594 4.465720 3.030195 7.988756 1.100873 7.435540 12.362695 9.149168 6.453212 4.765381 9.280949 4.973169 2.373125 7.863154 8.747528 8.559231 1.815137 0.000000 2.411367 13.984199 12.196738 13.069813 14.535571 9.766202 8.384586 12.704828 13.316834 10.456685 6.538467 11.902727 7.973311 9.921574 12.722847 12.249896 6.278709 5.601218 10.877997 3.830696 5.069227 4.202136 9.102650 1.100624 8.846561 13.805296 10.448407 7.202216 6.156974 10.699397 5.277067 3.696010 8.860997 9.767320 9.798918 1.797780 1.797632 0.000000 0.4140757 0.0749980 0.0635890 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= 253 253 253 253 253 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 15576 NPrTT= 79946 LenC2= 11916 LenP2D= 37031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.25D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 251 251 251 251 251 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1495.67253331086 -1495.80207688102 -0.129543570156 -1489.15680689351 6.645269987508 -1495.88470518319 -6.727898289683 -1495.72205259827 0.162652584921 -1496.25531017123 -0.533257572958 -1496.28037877698 -0.025068605749 -1496.28227189172 -0.001893114743 -1496.29215824476 -0.009886353040 -1496.29331943649 -0.001161191732 -1496.29354640238 -0.000226965889 -1496.29367972046 -0.000133318073 -1496.29371720043 -0.000037479975 -1496.29373092527 -0.000013724843 -1496.29373531364 -0.000004388363 -1496.29372305314 0.000012260492 -1496.29372329613 -0.000000242991 -1496.29372325588 0.000000040256 -1496.29372347858 -0.000000222703 -1496.29372354039 -0.000000061812 -1496.29372354398 -0.000000003588 -1496.29372354406 -0.000000000079 -1496.29372354412 -0.000000000055 -1496.29372354414 -0.000000000020 -1496.29372354 24 1.491874958062e+03 -7.496308778459e+03 2.514894668915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.35033626e+00 -2.78353046e-01 -5.02139860e-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 34 35 36 37 38 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033489091 -0.005035669 0.023013882 -0.095772813 -0.026660776 -0.003225427 0.072156974 -0.061618248 -0.005467712 0.022320706 0.095734434 0.009269728 -0.090149173 -0.039478481 -0.004281659 0.012820010 -0.012354864 -0.001806910 -0.005338339 0.017042734 -0.000524827 0.018394045 0.067464576 0.006639962 0.052780888 -0.047062478 -0.004192450 -0.000464987 -0.010651546 -0.001384491 -0.015180942 -0.005341126 -0.001115069 -0.001514479 0.025333382 0.002644185 0.010652332 0.003599351 0.000439647 0.021794422 -0.011766189 -0.000996396 -0.013974225 -0.013063889 -0.001347706 0.019577164 -0.000236815 0.000119761 0.002724350 -0.005740206 0.001291063 -0.002628124 0.006097686 -0.003676138 -0.019215206 0.016040116 0.001410618 -0.002511815 0.000065284 -0.001157519 -0.001242985 -0.007820604 0.007978867 -0.006774687 0.005030278 -0.008601634 -0.000298044 -0.015216731 0.000814149 0.000923464 0.017675163 -0.016902516 -0.002516527 -0.004201215 -0.000463911 0.007306753 0.002883564 0.000344935 -0.006454621 0.013362792 0.001281288 -0.000537812 -0.002833521 0.002564729 -0.002433046 -0.000312213 -0.001270074 -0.000167725 -0.003424882 -0.000316192 0.002362674 0.000516860 0.001561457 0.001668262 0.002585125 -0.002353347 0.000216666 0.003446867 0.000582125 -0.003997707 -0.002792120 0.003254462 -0.004633427 -0.000634028 -0.002565900 -0.003531912 0.002811074 0.001135373 -0.000536903 -0.002104998 -0.004274039 0.000687699 -0.001338685 0.001577684 0.095772813 0.022063671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1496.33554407095 -1496.33558109531 -0.000037024357 -1496.33558103618 0.000000059128 -1496.33558114867 -0.000000112489 -1496.33558124387 -0.000000095193 -1496.33558130996 -0.000000066098 -1496.33558131107 -0.000000001111 -1496.33558131117 -0.000000000098 -1496.33558131120 -0.000000000026 -1496.33558131128 -0.000000000078 -1496.33558131 10 1.490332677633e+03 -7.447118789586e+03 2.491268813646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.113940 -18.813130 -18.812065 -18.799317 -18.799018 -14.223549 -14.211222 -14.093134 -14.058936 -10.009435 -9.998993 -9.985187 -9.981906 -9.964555 -9.960381 -9.955449 -9.946537 -9.944288 -9.942628 -9.934882 -9.932478 -9.932039 -9.929663 -9.928462 -7.715030 -5.738393 -5.732930 -5.724403 -1.118060 -1.107983 -0.975562 -0.959730 -0.952698 -0.856345 -0.821955 -0.805043 -0.774941 -0.754124 -0.736526 -0.709563 -0.703195 -0.684101 -0.673269 -0.649872 -0.625442 -0.604533 -0.573349 -0.567854 -0.562388 -0.539529 -0.521180 -0.502836 -0.488831 -0.482034 -0.479029 -0.474973 -0.468848 -0.460044 -0.446096 -0.433775 -0.429974 -0.429210 -0.424692 -0.424150 -0.415729 -0.408184 -0.403643 -0.398199 -0.397226 -0.389961 -0.365992 -0.361117 -0.360065 -0.351674 -0.346806 -0.328700 -0.304997 -0.303876 -0.283744 -0.282863 -0.278941 -0.272260 -0.265955 -0.263304 -0.257158 -0.252929 -0.245811 -0.238283 -0.228198 -0.198866 -0.151713 -0.138735 -0.098567 -0.066089 -0.061723 -0.043837 -0.017312 -0.016533 0.009887 0.031879 0.046599 0.067134 0.072233 0.073230 0.078577 0.081817 0.091975 0.094984 0.108105 0.115875 0.121425 0.129472 0.131453 0.137194 0.141547 0.144249 0.144658 0.152110 0.154828 0.164274 0.166612 0.178445 0.181227 0.192421 0.198835 0.203021 0.211854 0.220731 0.225434 0.227110 0.235419 0.235616 0.243685 0.250211 0.265083 0.266255 0.277592 0.283855 0.288561 0.291215 0.296297 0.298292 0.301017 0.306618 0.310824 0.316724 0.330260 0.333790 0.337835 0.343792 0.354518 0.358482 0.360774 0.364507 0.367607 0.371585 0.372852 0.375415 0.384720 0.385378 0.393319 0.404136 0.407660 0.416426 0.418868 0.424309 0.429404 0.447560 0.461507 0.464659 0.474688 0.477455 0.485932 0.491003 0.495412 0.512182 0.527009 0.538638 0.546930 0.558553 0.571053 0.575515 0.584896 0.585525 0.593921 0.598176 0.600270 0.607814 0.620153 0.622512 0.640619 0.653427 0.665265 0.668363 0.675363 0.682459 0.683512 0.695792 0.705090 0.722007 0.739239 0.763978 0.795921 0.811128 0.813484 0.831952 0.843472 0.848621 0.864019 0.885730 0.899471 0.910378 0.925912 0.934635 0.947337 0.961035 0.982772 0.992844 1.001325 1.024470 1.039775 1.042135 1.051119 1.060536 1.068128 1.079554 1.081764 1.090515 1.104326 1.149508 1.161795 1.176638 1.220908 1.233128 1.276936 1.292430 1.331653 1.337823 1.377541 1.399574 1.412908 1.431968 1.464991 1.527400 1.565442 1.611775 1.743304 1.777364 5.100734 5.120235 5.213673 7.421561 22.212424 22.284365 22.496099 22.521315 22.526010 22.545336 22.546918 22.575870 22.602485 22.613985 22.665292 22.673889 22.702435 22.730962 22.766588 31.326198 31.354389 31.465910 31.537494 41.447598 41.450145 41.541918 41.566818 191.675734 121.096122 29.116903 29.116693 29.116871 29.116883 22.047087 22.046821 22.043763 22.045796 15.955345 15.954006 15.954022 15.955528 15.955736 15.952898 15.954173 15.953980 15.956415 15.954411 15.954498 15.954364 15.954787 15.953982 15.954916 18.392675 17.452430 17.461138 17.472984 2.472443 2.488943 2.094214 2.701741 2.813146 1.725224 1.694460 1.667740 1.941855 1.811220 1.813816 1.643047 1.632298 1.539019 2.053097 1.863759 1.713681 1.702803 1.467666 1.812920 1.932954 1.644803 1.836143 2.122829 1.703849 1.631283 1.857818 2.077067 1.707158 1.417639 2.392432 1.507930 1.199795 1.317252 2.011942 1.240676 1.511994 0.986027 1.558467 1.261881 1.162271 1.193379 1.310704 1.433051 1.095353 1.236025 1.642252 1.434465 1.294093 1.848485 2.231926 1.887279 1.869881 1.474106 2.369295 2.324782 2.382815 1.155524 2.356166 2.583918 1.683711 1.778600 2.440926 2.358358 1.756816 1.757950 1.418064 1.981772 1.912286 1.766622 2.240996 2.939697 1.729859 3.145284 1.925993 1.630871 1.633772 1.570538 2.103796 1.329063 1.439760 1.585943 1.365640 1.906987 1.305946 2.271671 1.009564 1.720809 1.581605 1.686954 1.595743 2.163295 1.416355 1.898584 1.304050 2.347108 1.654686 1.750997 1.944297 1.492177 1.259633 1.487741 1.415559 1.519036 2.475230 1.491563 1.407805 1.418339 1.706959 1.700699 1.627892 1.461674 1.407240 1.544928 1.816897 1.771034 1.482064 1.970857 1.734470 1.456613 1.813063 2.260190 1.591294 1.811188 1.742129 2.140632 1.823180 1.976064 2.031395 2.249697 2.361298 1.675731 1.820889 2.217951 1.691680 1.636071 2.540196 2.058815 1.852450 2.652941 1.912623 1.801063 1.767666 2.252971 2.169246 1.988954 2.317638 2.766917 2.580157 2.722372 2.140275 2.407302 2.641759 2.119982 2.665791 2.689710 2.759747 2.682910 3.055960 2.409461 2.455753 2.164944 2.234687 2.407506 2.458777 2.518989 2.277621 2.482495 2.410017 2.479566 2.240122 2.338022 2.297746 2.375062 2.389763 2.516469 2.393664 2.478251 2.605510 2.856667 2.786609 2.647036 2.681318 2.827126 2.925571 2.724912 2.941303 2.771111 2.821810 2.932399 2.915556 2.973738 2.950544 2.539881 2.565049 2.840147 2.792318 2.685644 2.903650 2.661091 2.982763 2.855910 2.801267 2.932382 2.636908 2.711542 2.719747 2.745297 3.009475 3.754411 3.676896 3.318453 3.338171 3.535926 3.231780 4.342150 4.464237 4.804066 5.309915 5.361804 13.840393 13.880069 13.879542 29.770918 57.414186 57.411572 57.411538 57.397846 57.412516 57.403824 57.407449 57.404069 57.392745 57.397651 57.393391 57.395216 57.397842 57.384201 57.381901 80.066263 80.066935 80.090953 80.046088 105.851033 105.850948 105.838422 105.837240 495.251312 1.490332677633D+03 PT7211S 2018-01-20T00:21:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.275450 -0.165696 -0.248236 -0.188270 -0.185243 -0.433930 0.002657 0.043746 0.029220 0.311680 0.361212 0.201141 -0.000576 -0.278387 -0.519975 0.414480 -0.379584 -0.416276 -0.366804 -0.238733 -0.233860 -0.152015 -0.805250 -0.898738 0.299245 0.326827 0.380988 0.243864 0.254200 0.288912 0.250510 0.245975 0.271907 0.252413 0.249724 0.269460 0.266586 0.271376 0.00000 -14.22355 -14.21122 -14.09313 -14.05894 -10.00944 -9.99899 -9.98519 -9.98191 -9.96456 -9.96038 -9.95545 -9.94654 -9.94429 -9.94263 -9.93488 -9.93248 -9.93204 -9.92966 -9.92846 -7.71503 -5.73839 -5.73293 -5.72440 -1.11806 -1.10798 -0.97556 -0.95973 -0.95270 -0.85635 -0.82196 -0.80504 -0.77494 -0.75412 -0.73653 -0.70956 -0.70319 -0.68410 -0.67327 -0.64987 -0.62544 -0.60453 -0.57335 -0.56785 -0.56239 -0.53953 -0.52118 -0.50284 -0.48883 -0.48203 -0.47903 -0.47497 -0.46885 -0.46004 -0.44610 -0.43378 -0.42997 -0.42921 -0.42469 -0.42415 -0.41573 -0.40818 -0.40364 -0.39820 -0.39723 -0.38996 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0.65343 0.66527 0.66836 0.67536 0.68246 0.68351 0.69579 0.70509 0.72201 0.73924 0.76398 0.79592 0.81113 0.81348 0.83195 0.84347 0.84862 0.86402 0.88573 0.89947 0.91038 0.92591 0.93464 0.94734 0.96104 0.98277 0.99284 1.00132 1.02447 1.03978 1.04213 1.05112 1.06054 1.06813 1.07955 1.08176 1.09051 1.10433 1.14951 1.16179 1.17664 1.22091 1.23313 1.27694 1.29243 1.33165 1.33782 1.37754 1.39957 1.41291 1.43197 1.46499 1.52740 1.56544 1.61177 1.74330 1.77736 5.10073 5.12024 5.21367 7.42156 22.21242 22.28436 22.49610 22.52132 22.52601 22.54534 22.54692 22.57587 22.60248 22.61399 22.66529 22.67389 22.70243 22.73096 22.76659 31.32620 31.35439 31.46591 31.53749 41.44760 41.45015 41.54192 41.56682 191.67573 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 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6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74106 1.22733 0.97802 1.00761 1.08304 0.85520 1.79395 1.79136 1.80981 0.21168 0.21173 0.20942 0.64165 0.61303 0.84119 0.47485 0.37501 0.90563 1.13276 0.85881 0.99231 0.93353 0.91913 1.31238 1.05432 0.20413 0.41487 0.36753 1.13271 0.85890 0.98046 0.94452 1.04107 1.16835 1.09046 0.26628 0.37361 0.41835 1.13276 0.85883 0.99097 0.92903 1.35541 0.88695 1.04313 0.44637 0.19628 0.37426 1.13276 0.85882 0.99146 0.92973 0.95832 1.27892 1.04803 0.23161 0.40496 0.37309 1.15917 0.83097 0.83100 0.76797 0.92191 1.03869 1.12907 0.09043 0.21680 0.43882 1.15985 0.83010 0.89223 0.80564 0.82729 1.14710 0.90463 -0.04037 0.25227 0.28751 1.15964 0.83050 0.88986 0.65291 0.93984 0.99235 0.98002 0.04053 0.17928 0.31259 1.15965 0.83048 0.89307 0.64588 0.97992 0.96468 0.96766 0.12873 0.10239 0.31233 1.17437 0.81399 0.77053 0.31267 0.86880 0.92203 0.78643 -0.05609 -0.06856 0.17374 1.17434 0.81391 0.75245 0.46009 0.89681 0.90909 0.80216 -0.14198 -0.20472 0.19829 1.17427 0.81398 0.75539 0.36808 0.92943 0.78109 0.89184 -0.14816 -0.05924 0.23729 1.17443 0.81398 0.76975 0.37981 0.89853 0.88719 0.75788 -0.04372 0.05867 0.21497 1.17432 0.81409 0.75133 0.55170 0.96891 0.88504 0.78030 0.11237 0.01469 0.23494 1.17436 0.81397 0.75580 0.61366 0.97379 0.92043 0.72725 0.15973 0.17347 0.18640 1.17433 0.81401 0.76365 0.36281 0.84215 0.88650 0.86343 -0.16105 -0.21751 0.22516 1.17439 0.81400 0.75280 0.55514 0.91455 0.92921 0.76548 0.04317 0.17454 0.23686 1.17439 0.81395 0.75335 0.57151 0.94667 0.90870 0.75060 0.13984 0.09615 0.21318 1.17441 0.81400 0.75755 0.57600 0.90471 0.97520 0.72664 0.07717 0.15411 0.20906 1.17446 0.81398 0.74700 0.65772 0.85923 0.91575 0.78735 -0.03058 0.04514 0.24685 1.17436 0.81408 0.75098 0.53386 0.93683 0.89759 0.78516 0.12759 0.00008 0.21902 1.17435 0.81403 0.74801 0.54308 0.90365 0.93233 0.78874 -0.16204 0.17075 0.24489 1.17414 0.81431 0.72072 0.72748 0.94907 0.87119 0.93018 0.24678 0.15124 0.20898 1.17426 0.81437 0.72454 0.81901 0.95675 0.79424 0.94784 0.24818 0.14356 0.23795 0.50776 0.20279 0.49631 0.16789 0.46334 0.15989 0.51723 0.26480 0.51264 0.22252 0.50520 0.20317 0.51371 0.24061 0.51643 0.24160 0.51167 0.23789 0.50292 0.23945 0.50389 0.24340 0.50650 0.22363 0.50664 0.22454 0.50488 0.22739 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 34 35 36 37 38 S O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.228425 -0.189777 -0.274711 -0.213976 -0.207711 -0.424832 -0.066234 0.022498 0.015202 0.302089 0.339554 0.256043 0.088502 -0.287686 -0.498850 0.446519 -0.360125 -0.368326 -0.368852 -0.216910 -0.239536 -0.157797 -0.794090 -0.860696 0.289448 0.335801 0.376764 0.217968 0.264841 0.291629 0.245686 0.241968 0.250433 0.257622 0.252704 0.269873 0.268817 0.267725 0.00000 3.84887774e+00 6.03101970e-02 -1.62181316e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.7829 0.1533 -0.4122 9.7928 -178.3026 -149.0112 -148.1284 14.6527 -3.0296 -2.3398 -19.8218 9.4695 10.3523 14.6527 -3.0296 -2.3398 151.7434 5.5664 46.8452 120.2964 12.1854 1.6835 -96.7999 0.8835 10.2491 -37.8785 -18452.3875 -3264.9081 -240.4745 1105.0539 26.7876 125.0573 203.2204 217.4056 184.8832 -3400.9011 -2936.6267 -537.3963 -36.1387 32.7040 4.4732 0 -1496.3355813 6.724E-9 3.172E-5 -14.7370466,7.0403485,7.6966982,10.8939474,-2.2523997,-1.7395705 C01 [X(C15H14N4O4S1)] 3.8488777 0.0603102 -0.1621813 @ 0.000038976 -0.000035805 0.000012745 -0.000062351 -0.000020918 -0.000009333 -0.000054463 0.000035972 -0.000015659 0.000000456 0.000033681 0.000023951 -0.000037218 -0.000012452 0.000027386 -0.000063010 -0.000019638 0.000007916 0.000060480 0.000028025 -0.000015852 0.000130144 0.000020116 0.000014106 0.000094118 -0.000075811 -0.000058223 0.000044421 -0.000004162 -0.000009810 0.000032764 0.000046688 -0.000000114 -0.000048428 -0.000066274 0.000002414 -0.000066422 -0.000001459 0.000014150 -0.000012316 0.000020257 0.000006304 0.000044529 0.000001027 0.000002896 -0.000108777 0.000054141 0.000012866 0.000042869 -0.000003946 0.000006269 -0.000006614 -0.000015188 -0.000000260 0.000044390 -0.000024764 0.000003615 -0.000072082 0.000019949 -0.000001111 -0.000009896 -0.000021102 0.000005706 0.000040017 -0.000006058 -0.000004927 -0.000002427 -0.000010638 0.000015326 -0.000015708 0.000068020 -0.000012341 -0.000002793 -0.000002588 -0.000003441 -0.000002730 -0.000005088 0.000000498 0.000012933 -0.000006645 0.000000706 -0.000005549 0.000007809 -0.000010325 -0.000006162 0.000000081 0.000004255 -0.000006667 0.000003707 0.000007025 0.000003965 0.000006524 -0.000006564 -0.000001971 0.000004419 0.000007733 -0.000008303 -0.000004684 -0.000016092 0.000009110 0.000009588 -0.000010667 -0.000006005 -0.000010301 -0.000010250 -0.000009086 -0.000007779 0.000006921 0.000005804 -0.000001332 -0.000000069 0.000004003 -0.000003374 0.000002248 332.2498999999998 AuxInfo=1/0/N:23,24,17,18,19,21,22,14,15,13,11,16,20,10,12,7,6,9,8,4,5,2,3,1/E:(3,4)(6,7)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:38SO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;;s8s10;s7s11;s10;s12;s9s15;s11;s11;s14s16;s1;s17s20;s18s20;s13;s1;s14;s15;s6;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000243982 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H14N4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.2498999999998 0 1 AuxInfo=1/0/N:23,24,17,18,19,21,22,14,15,13,11,16,20,10,12,7,6,9,8,4,5,2,3,1/E:(3,4)(6,7)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:38SO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;;s8s10;s7s11;s10;s12;s9s15;s11;s11;s14s16;s1;s17s20;s18s20;s13;s1;s14;s15;s6;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14971.inp" -scrdir="/scratch/" chk=000243982-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 000243982 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 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 2 2 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 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 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| 0.000196 0.000047 0.095455 0.027403 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.072864e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1969.1817238981 276 644 276 90 90 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 38 38 38 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 0 0 0 0 0 332.2498999999998 AuxInfo=1/0/N:23,24,17,18,19,21,22,14,15,13,11,16,20,10,12,7,6,9,8,4,5,2,3,1/E:(3,4)(6,7)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:38SO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;;s8s10;s7s11;s10;s12;s9s15;s11;s11;s14s16;s1;s17s20;s18s20;s13;s1;s14;s15;s6;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.442142 0.000000 10.469723 2.279455 0.000000 12.566936 6.279588 7.176692 0.000000 13.711758 4.804084 6.320086 2.286329 0.000000 8.234781 4.229089 2.596303 6.384809 6.407978 0.000000 6.866502 5.614281 3.884206 6.976259 7.380966 1.385380 0.000000 11.155919 1.287231 1.320146 6.062628 5.032699 2.943784 4.329163 0.000000 12.582040 5.028321 6.107369 1.295215 1.292848 5.687098 6.494509 4.921200 0.000000 9.155471 3.703647 2.860729 5.038289 5.058750 1.376041 2.395178 2.545232 4.311068 0.000000 4.688404 7.792868 5.781350 9.127009 9.732217 3.658007 2.389285 6.513112 8.782384 4.784451 0.000000 10.566298 2.376372 2.389187 4.792403 4.180671 2.462684 3.730609 1.459618 3.769692 1.447261 6.094845 0.000000 6.167926 6.339850 4.301914 8.308649 8.633150 2.314207 1.335128 5.067983 7.795545 3.583239 1.479556 4.776488 0.000000 8.923351 4.841354 4.290147 4.163954 4.808546 2.445580 2.812939 3.825622 3.774504 1.434433 5.017464 2.465314 4.146769 0.000000 11.575502 2.736169 3.644986 3.633386 2.768857 3.748635 4.884195 2.445610 2.476835 2.489063 7.273430 1.412275 6.042959 2.840871 0.000000 11.348053 4.135026 4.809830 2.369275 2.376107 4.214353 5.056397 3.733598 1.472782 2.838315 7.379479 2.423406 6.342937 2.433302 1.398918 0.000000 4.096094 8.810979 6.664999 10.538005 11.084847 4.853735 3.707466 7.559178 10.167156 6.079037 1.425630 7.315380 2.545186 6.414802 8.559134 8.748617 0.000000 4.165035 8.402398 6.606149 8.701452 9.628711 4.176668 2.793618 7.118488 8.556128 5.003216 1.427222 6.424474 2.521659 4.822565 7.418227 7.254246 2.436770 0.000000 10.081020 5.020211 5.081803 2.773510 3.663535 3.716770 4.203806 4.287676 2.502040 2.462386 6.377218 2.829132 5.537358 1.390891 2.463356 1.425209 7.782787 6.065240 0.000000 1.823433 10.622593 8.648076 11.073074 12.067069 6.423653 5.064442 9.337032 10.982426 7.386908 2.867609 8.781439 4.346982 7.259197 9.834184 9.692464 2.452538 2.447928 8.484335 0.000000 2.767971 10.159799 8.045819 11.418947 12.161098 6.104666 4.853785 8.895196 11.169341 7.247680 2.468891 8.553032 3.834150 7.395496 9.735933 9.795681 1.405957 2.813456 8.716763 1.419331 0.000000 2.874678 9.805296 7.996133 9.743202 10.844855 5.579345 4.195354 8.521672 9.719889 6.368737 2.472009 7.801328 3.819125 6.061252 8.745542 8.482361 2.819466 1.403869 7.218942 1.419434 2.445321 0.000000 7.082240 5.998105 3.752237 9.136391 9.105015 2.761441 2.499079 4.825645 8.442464 4.134296 2.621349 4.985029 1.519558 5.079687 6.372992 6.970066 3.052097 3.916430 6.426134 5.321757 4.456082 5.089263 0.000000 1.876741 12.884716 11.109528 12.075829 13.487366 8.668592 7.288117 11.605967 12.280436 9.358317 5.489874 10.803960 6.906819 8.842553 11.634884 11.186803 5.339725 4.507980 9.826116 2.893295 4.228631 3.113652 8.077624 0.000000 7.925892 5.805834 4.943551 4.840937 5.787484 2.649752 2.435320 4.700779 4.669300 2.163567 4.312293 3.443748 3.720667 1.091132 3.931688 3.435898 5.728394 3.898894 2.170398 6.314133 6.579835 5.062079 4.909478 7.772760 0.000000 12.618709 2.380215 3.954848 3.985516 2.450086 4.633970 5.857042 2.639675 2.701090 3.477829 8.239808 2.175189 6.948033 3.933775 1.092908 2.173222 9.483891 8.459872 3.456756 10.861317 10.702608 9.802587 7.116664 12.715349 5.024586 0.000000 8.754031 3.748433 1.749926 7.037303 6.746818 1.041928 2.159041 2.495231 6.197123 2.043546 4.072932 2.581743 2.602571 3.351811 3.987552 4.745210 5.066298 4.857336 4.504788 6.930647 6.412333 6.247510 2.425583 9.360553 3.678330 4.692315 0.000000 4.912523 8.683881 6.452500 11.059173 11.402677 5.028004 4.100195 7.483409 10.575343 6.348319 2.197673 7.450674 2.795548 6.899142 8.771738 9.123710 1.094210 3.442714 8.287202 3.427626 2.146609 3.913086 2.716217 6.316362 6.345364 9.621447 5.015590 0.000000 5.041299 7.881328 6.296542 7.662663 8.688581 3.738125 2.434606 6.619677 7.577026 4.310414 2.172055 5.753611 2.713065 3.910021 6.618140 6.326117 3.425781 1.093490 5.079772 3.438642 3.906933 2.167612 4.220248 5.058501 2.922689 7.686222 4.583089 4.349279 0.000000 10.142924 6.077535 6.161498 2.424101 3.980211 4.614689 4.869231 5.379451 2.695963 3.461922 6.842119 3.921610 6.194597 2.172642 3.438574 2.175254 8.257539 6.311923 1.093046 8.659714 9.058864 7.322539 7.233494 9.687341 2.532796 4.340584 5.480592 8.868876 5.262293 0.000000 2.866256 10.958630 8.782615 12.486583 13.174869 7.014922 5.825470 9.715324 12.208262 8.213243 3.455203 9.474741 4.710815 8.436395 10.699087 10.818765 2.167411 3.908939 9.771418 2.183368 1.095514 3.441175 5.083348 4.612711 7.647618 11.639004 7.221637 2.456814 5.002407 10.136741 0.000000 3.062718 10.353391 8.688181 9.618083 10.924256 6.173739 4.817122 9.085572 9.739093 6.778971 3.451620 8.224548 4.678595 6.247010 9.033986 8.605405 3.913349 2.157377 7.264595 2.191690 3.445629 1.094085 6.040405 2.606465 5.184584 10.114633 6.946770 5.007109 2.478910 7.205061 4.358743 0.000000 6.689076 6.977839 4.705398 10.198438 10.198198 3.842770 3.406858 5.848485 9.527733 5.217857 2.733721 6.073948 2.188827 6.105224 7.464939 8.055157 2.620710 4.141880 7.469124 5.037711 3.958231 5.098168 1.097258 7.894407 5.841456 8.195340 3.505149 1.968885 4.686293 8.236838 4.395134 6.132384 0.000000 7.741604 5.601565 3.378739 9.095724 8.918264 2.828483 2.874358 4.491656 8.333354 4.113850 3.330021 4.793491 2.182645 5.171682 6.180923 6.878144 3.718699 4.585474 6.457941 5.997088 5.103418 5.768162 1.107928 8.745913 5.130280 6.851716 2.309699 3.284420 4.827200 7.319474 5.674743 6.705006 1.780592 0.000000 7.834688 5.440401 3.224398 8.961202 8.765944 2.700268 2.808530 4.330148 8.189320 3.977569 3.377287 4.638159 2.176739 5.057132 6.026667 6.735560 3.900052 4.542097 6.334263 6.077762 5.268594 5.760892 1.107775 8.765493 5.043834 6.692435 2.161209 3.579390 4.698736 7.206915 5.895685 6.653697 1.771579 1.782601 0.000000 2.489036 12.569153 10.877659 11.486244 12.959609 8.385501 7.022202 11.300623 11.737073 8.986414 5.418232 10.430880 6.770527 8.384924 11.198583 10.687389 5.428989 4.340663 9.309077 3.101010 4.453687 3.033753 8.026960 1.100869 7.304936 12.284700 9.132505 6.437196 4.772540 9.117834 4.955470 2.392150 7.952879 8.593332 8.770609 0.000000 2.489602 12.598617 10.885215 11.644793 13.079585 8.427062 7.070919 11.332340 11.870000 9.058406 5.422019 10.493893 6.774997 8.498977 11.284069 10.804239 5.438448 4.339225 9.443514 3.106594 4.465720 3.030195 7.988756 1.100873 7.435540 12.362694 9.149168 6.453212 4.765381 9.280949 4.973170 2.373125 7.863153 8.747528 8.559232 1.815137 0.000000 2.411367 13.984199 12.196737 13.069813 14.535571 9.766202 8.384587 12.704828 13.316833 10.456684 6.538467 11.902727 7.973311 9.921573 12.722847 12.249896 6.278709 5.601217 10.877996 3.830695 5.069226 4.202136 9.102650 1.100624 8.846561 13.805295 10.448407 7.202216 6.156974 10.699396 5.277067 3.696010 8.860996 9.767320 9.798918 1.797780 1.797632 0.000000 C15H14N4O4S 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 0 0 0 0 0 332.2498999999998 AuxInfo=1/0/N:23,24,17,18,19,21,22,14,15,13,11,16,20,10,12,7,6,9,8,4,5,2,3,1/E:(3,4)(6,7)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:38SO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;;s8s10;s7s11;s10;s12;s9s15;s11;s11;s14s16;s1;s17s20;s18s20;s13;s1;s14;s15;s6;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4140758 0.0749980 0.0635890 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= 15576 NPrTT= 79946 LenC2= 11916 LenP2D= 37031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.25D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 251 251 251 251 251 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1495.68038489191 -1495.81951954515 -0.139134653246 -1489.77850652361 6.041013021544 -1495.86710164161 -6.088595118003 -1495.67628014202 0.190821499590 -1496.28887134425 -0.612591202232 -1496.31475440412 -0.025883059869 -1496.31301600591 0.001738398210 -1496.31279475353 0.000221252382 -1496.33356093925 -0.020766185719 -1496.33551696381 -0.001956024561 -1496.33555844845 -0.000041484635 -1496.33557655827 -0.000018109823 -1496.33558201225 -0.000005453977 -1496.33557516304 0.000006849205 -1496.33557493694 0.000000226100 -1496.33557518653 -0.000000249590 -1496.33557504806 0.000000138472 -1496.33557573303 -0.000000684970 -1496.33557576627 -0.000000033241 -1496.33557576742 -0.000000001148 -1496.33557576797 -0.000000000553 -1496.33557576813 -0.000000000164 -1496.33557576808 0.000000000058 -1496.33557577 24 1.490332748658e+03 -7.447118769831e+03 2.491268721506e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510397. IVT= 250918 IEndB= 250918 NGot= 939524096 MDV= 208640528 LenX= 208640528 LenY= 208563911 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= 38226 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271007. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 4.55D+03 4.61D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.98D+03 1.04D+01. 114 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 4.92D+00 1.75D-01. 114 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 5.41D-03 7.10D-03. 100 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.10D-06 8.65D-05. 28 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.08D-10 1.41D-06. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.81D-14 2.57D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 586 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 348.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 655.124 -1.204 297.133 2.424 2.743 92.398 1465.274 -12.022 737.920 11.868 5.445 142.461 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3663.600S 2018-01-20T00:37:35.000+01:00 -88.11394 -18.81313 -18.81207 -18.79931 -18.79902 -14.22355 -14.21122 -14.09314 -14.05894 -10.00943 -9.99899 -9.98519 -9.98191 -9.96455 -9.96038 -9.95545 -9.94653 -9.94429 -9.94263 -9.93488 -9.93247 -9.93203 -9.92966 -9.92846 -7.71503 -5.73840 -5.73293 -5.72441 -1.11806 -1.10798 -0.97557 -0.95973 -0.95270 -0.85635 -0.82196 -0.80504 -0.77494 -0.75412 -0.73653 -0.70956 -0.70319 -0.68410 -0.67327 -0.64987 -0.62544 -0.60453 -0.57335 -0.56785 -0.56239 -0.53953 -0.52118 -0.50284 -0.48883 -0.48204 -0.47903 -0.47497 -0.46885 -0.46004 -0.44610 -0.43378 -0.42998 -0.42921 -0.42469 -0.42415 -0.41573 -0.40819 -0.40364 -0.39820 -0.39723 -0.38996 -0.36599 -0.36112 -0.36006 -0.35167 -0.34681 -0.32870 -0.30500 -0.30388 -0.28375 -0.28287 -0.27894 -0.27226 -0.26595 -0.26331 -0.25716 -0.25293 -0.24581 -0.23828 -0.22820 -0.19887 -0.15171 -0.13874 -0.09857 -0.06609 -0.06173 -0.04384 -0.01731 -0.01653 0.00989 0.03188 0.04659 0.06713 0.07224 0.07323 0.07857 0.08182 0.09197 0.09499 0.10811 0.11588 0.12142 0.12947 0.13145 0.13718 0.14155 0.14425 0.14466 0.15211 0.15482 0.16427 0.16660 0.17844 0.18123 0.19242 0.19885 0.20300 0.21185 0.22072 0.22544 0.22710 0.23544 0.23560 0.24367 0.25019 0.26510 0.26627 0.27760 0.28384 0.28856 0.29122 0.29629 0.29830 0.30101 0.30662 0.31081 0.31673 0.33029 0.33379 0.33786 0.34380 0.35453 0.35854 0.36077 0.36456 0.36757 0.37159 0.37284 0.37545 0.38475 0.38536 0.39339 0.40413 0.40763 0.41643 0.41888 0.42429 0.42943 0.44756 0.46152 0.46467 0.47471 0.47745 0.48594 0.49098 0.49542 0.51218 0.52701 0.53863 0.54693 0.55855 0.57105 0.57549 0.58490 0.58551 0.59392 0.59818 0.60027 0.60781 0.62013 0.62249 0.64062 0.65342 0.66526 0.66836 0.67535 0.68245 0.68350 0.69574 0.70507 0.72199 0.73922 0.76398 0.79592 0.81113 0.81348 0.83195 0.84345 0.84861 0.86401 0.88571 0.89946 0.91041 0.92591 0.93464 0.94733 0.96104 0.98274 0.99284 1.00131 1.02441 1.03974 1.04213 1.05111 1.06048 1.06807 1.07955 1.08174 1.09050 1.10425 1.14952 1.16176 1.17663 1.22092 1.23309 1.27690 1.29244 1.33163 1.33781 1.37756 1.39958 1.41292 1.43199 1.46500 1.52740 1.56544 1.61177 1.74330 1.77736 5.10073 5.12023 5.21367 7.42156 22.21243 22.28437 22.49610 22.52132 22.52601 22.54534 22.54692 22.57587 22.60248 22.61399 22.66529 22.67389 22.70244 22.73096 22.76659 31.32620 31.35439 31.46590 31.53749 41.44760 41.45015 41.54192 41.56682 191.67573 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 34 35 36 37 38 S O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.228426 -0.189776 -0.274706 -0.213980 -0.207712 -0.424776 -0.066184 0.022522 0.015219 0.302050 0.339513 0.255917 0.088406 -0.287636 -0.498781 0.446518 -0.360095 -0.368194 -0.368826 -0.216945 -0.239417 -0.157885 -0.794061 -0.860692 0.289421 0.335784 0.376753 0.217955 0.264796 0.291620 0.245652 0.241958 0.250420 0.257612 0.252706 0.269873 0.268816 0.267732 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 S O O O O N N N N C C C C C C C C C C C C C C C 0.228426 -0.189776 -0.274706 -0.213980 -0.207712 -0.048024 -0.066184 0.022522 0.015219 0.302050 0.339513 0.255917 0.088406 0.001785 -0.162997 0.446518 -0.142140 -0.103398 -0.077206 -0.216945 0.006236 0.084073 -0.033324 -0.054271 0.00000 -3.85181802e+00 4.65246972e-02 6.73663410e-02 6.55124098e+02 -1.20391547e+00 2.97132718e+02 2.42373300e+00 2.74337201e+00 9.23977972e+01 -1.4164 -0.0008 0.0015 0.0016 3.3790 4.2622 16.8997 24.8677 34.1985 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7300 24.8470 34.1831 47.1598 48.3663 60.9889 73.1802 82.0075 110.9435 132.7497 140.7608 150.5030 164.0148 179.4001 207.7179 209.7953 242.8369 268.0627 303.9081 309.3656 347.9990 360.6349 371.1636 376.9140 401.6991 404.4512 444.4693 474.4954 487.6418 491.9814 513.2522 514.9115 566.9797 611.9459 620.4589 628.8305 648.5573 659.8595 671.5024 687.8002 704.2313 721.7734 725.7508 751.6124 760.3059 823.0651 837.0631 841.3241 847.8891 859.3474 891.3475 955.7098 963.5521 963.8566 967.0927 982.5110 988.4481 1002.4422 1008.1939 1028.6916 1045.4044 1059.9906 1084.4826 1091.8778 1099.3939 1134.1912 1139.7133 1164.7546 1205.3023 1210.1173 1231.8566 1298.8722 1303.9439 1316.6043 1341.8111 1346.9514 1354.8295 1361.2411 1387.4439 1398.3339 1418.4662 1449.5875 1454.2776 1460.3928 1461.9131 1479.8008 1484.6125 1492.5906 1507.7553 1524.0565 1558.3449 1582.8615 1605.0213 1621.5995 2975.2546 3010.4861 3043.4632 3129.6167 3134.9416 3137.6865 3139.6708 3150.2735 3161.4317 3173.3858 3180.3061 3188.7535 3202.0545 3203.4027 4.3829 5.8039 7.8346 5.0992 3.3352 9.4367 8.4267 5.0419 5.6299 3.4570 1.5299 9.3755 4.8926 6.3321 1.5841 2.9008 3.0668 3.9987 8.9880 7.1195 7.6072 4.4531 7.0892 6.0788 6.1658 2.9837 4.2595 4.8693 3.6184 7.4360 3.8427 6.3162 2.8519 5.2189 6.3923 7.1436 7.9315 6.6426 7.9801 7.3334 7.9336 4.8876 3.6343 11.5392 5.6129 1.3665 1.4185 1.2295 4.4896 1.3692 6.4895 1.3605 1.4064 3.0753 1.1883 1.3668 1.4887 2.4185 1.3174 1.5916 2.2568 3.0092 3.4394 2.7142 4.0633 1.3407 1.3838 9.7264 1.1558 4.9984 1.8419 2.0155 1.3997 3.7575 3.9264 1.8544 1.8342 6.8600 3.9889 1.2417 4.0786 5.3690 1.0523 1.3976 1.1170 1.3539 2.2358 1.9084 5.5630 2.6299 6.5346 4.0028 6.0803 7.3600 1.0426 1.0291 1.0972 1.1064 1.0903 1.1020 1.0908 1.0876 1.0945 1.0958 1.0895 1.0919 1.0946 1.0803 0.0007 0.0021 0.0054 0.0067 0.0046 0.0207 0.0266 0.0200 0.0408 0.0359 0.0179 0.1251 0.0775 0.1201 0.0403 0.0752 0.1066 0.1693 0.4891 0.4015 0.5428 0.3412 0.5754 0.5088 0.5862 0.2876 0.4958 0.6459 0.5070 1.0604 0.5964 0.9867 0.5402 1.1515 1.4499 1.6643 1.9656 1.7041 2.1201 2.0440 2.3182 1.5002 1.1278 3.8407 1.9117 0.5454 0.5856 0.5128 1.9017 0.5957 3.0378 0.7322 0.7693 1.6833 0.6548 0.7774 0.8570 1.4319 0.7890 0.9924 1.4531 1.9921 2.3833 1.9065 2.8936 1.0162 1.0591 7.7745 0.9893 4.3125 1.6468 2.0034 1.4021 3.8376 4.1651 1.9822 1.9837 7.4893 4.5241 1.4305 4.8350 6.6471 1.3113 1.7562 1.4065 1.7468 2.9034 2.5050 7.4511 3.5991 9.3497 5.9088 9.2286 11.4029 5.4378 5.4951 5.9876 6.3846 6.3131 6.3919 6.3355 6.3591 6.4454 6.5015 6.4927 6.5417 6.6122 6.5315 0.0292 1.8781 0.8043 0.4357 3.1863 0.2635 0.0154 1.3225 1.8368 0.4858 5.8442 0.7362 2.2147 2.4906 0.9358 1.7044 0.1127 0.2383 4.0929 0.2217 30.6286 0.5388 3.8099 3.5490 1.1850 0.1400 2.3778 1.3558 5.3412 5.1464 13.5081 11.6206 13.1327 1.5768 23.4325 1.4190 14.7778 4.6369 3.9899 5.2131 7.4791 1.8016 2.4181 7.1755 3.5414 16.5414 6.7397 141.9410 6.3892 9.2849 2.2368 1.0310 24.8672 19.6992 8.9647 2.3736 12.8054 11.9408 0.0596 2.4968 21.2468 72.6213 115.7035 16.1062 75.8927 29.1982 34.1743 400.6872 67.0904 704.6748 162.0746 115.9868 11.7536 30.3207 340.2939 76.9429 10.9983 21.3225 88.9629 20.0764 7.5862 5.3951 16.6740 44.8247 41.3739 47.6475 3.3038 137.0997 165.9573 13.8343 6.4624 141.1684 283.7468 452.7727 6.2795 23.4203 8.3051 15.3884 15.1507 6.8139 4.4023 3.7434 23.5920 4.1583 4.0799 21.9232 3.5914 60.0683 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.11 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 -0.09 0.00 0.00 0.03 0.00 0.00 -0.04 0.01 0.02 -0.20 0.00 -0.01 0.10 0.00 0.00 -0.10 0.00 0.00 -0.02 0.01 0.02 -0.18 -0.01 -0.01 0.12 -0.01 0.00 -0.08 -0.01 -0.02 0.26 0.00 -0.01 -0.14 0.00 0.00 0.08 0.00 0.00 0.02 0.02 0.04 -0.33 -0.01 -0.03 0.22 0.00 0.00 -0.15 0.02 0.04 -0.30 -0.01 -0.03 0.25 -0.02 0.01 -0.09 0.00 0.01 -0.08 -0.02 -0.02 -0.08 0.02 0.09 0.34 -0.03 -0.16 0.31 -0.01 -0.02 0.29 -0.01 0.00 0.18 0.00 0.00 0.18 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 -0.08 0.00 -0.01 -0.10 0.00 0.00 0.01 0.00 0.00 -0.14 0.00 0.00 -0.13 0.00 0.00 0.05 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