Gaussian 09 GINC-KIMIK2033 CBGUSER 000127136 EM64L-G09RevD.01 6-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 312.3030999999998 1 1 AuxInfo=1/0/N:10,23,24,5,19,12,13,14,22,8,9,11,20,21,17,18,16,15,4,7,6,3,2,1/E:(2,3)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:47SNNC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2;s1s4;s4;s7;s5;s6;s8;s9s12;s11;s3;;s15;s15;s14;s16s17;s16s18;s16s19;s3;s3;s5;s5;s8;s9;s10;s10;s10;s11;s12;s13;s14;s17;s18;s20;s21;s19;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21936.inp" -scrdir="/scratch/" chk=000127136.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000127136 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 32 14 14 12 12 12 12 12 12 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 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 22 23 23 23 24 24 24 6 7 4 5 6 15 23 24 7 8 10 25 26 11 9 12 27 13 28 29 30 31 14 32 13 33 34 19 35 17 18 20 21 22 20 36 21 37 22 40 38 39 41 42 43 44 45 46 47 1.7096 1.7271 1.3767 1.4477 1.315 1.4105 1.4492 1.4494 1.3893 1.4021 1.5169 1.0951 1.0963 1.4056 1.402 1.3983 1.0848 1.3996 1.0851 1.0941 1.0942 1.0947 1.3586 1.0872 1.3947 1.0868 1.0872 1.4494 1.0875 1.3949 1.3947 1.3856 1.3857 1.4731 1.395 1.0863 1.3948 1.0864 1.3426 1.0857 1.0853 1.0867 1.0885 1.0959 1.0952 1.0958 1.0951 1.0958 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 4 4 5 15 15 23 2 2 7 2 2 2 10 10 25 1 1 2 1 1 4 4 4 12 7 7 13 5 5 5 29 29 30 6 6 14 8 8 13 9 9 12 11 11 19 3 3 17 20 20 21 15 15 20 15 15 21 14 14 22 16 16 17 16 16 18 16 16 19 3 3 3 42 42 43 3 3 3 45 45 46 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 7 5 6 6 23 24 24 7 8 8 10 25 26 25 26 26 2 11 11 4 9 9 12 27 27 13 28 28 29 30 31 30 31 31 14 32 32 13 33 33 12 34 34 19 35 35 17 18 18 21 22 22 20 36 36 21 37 37 22 40 40 17 38 38 18 39 39 19 41 41 42 43 44 43 44 44 45 46 47 46 47 47 91.9692 122.6224 114.9935 122.3841 120.424 120.4105 119.1624 112.7653 126.3047 120.93 111.3515 110.4278 110.5529 110.1217 110.0277 104.1293 111.3708 122.5868 126.0424 108.9012 129.9593 121.1395 118.1316 123.0127 118.8531 117.8372 121.4703 120.6925 111.5716 110.3251 111.0369 108.1533 107.5221 108.0964 124.7849 117.7248 117.477 120.8264 119.5493 119.6241 121.1353 119.3491 119.5156 123.5901 120.4591 115.9432 119.9927 120.0092 119.998 121.342 119.3348 119.3233 120.0008 121.8073 118.1835 120.0113 121.8159 118.1685 122.7705 115.4889 121.726 119.3249 123.2104 117.4461 119.323 121.5221 119.1545 124.9729 115.4691 119.5554 111.1106 110.7615 111.5054 107.4976 106.6685 109.1265 110.7523 111.4715 111.1475 109.1255 107.4773 106.6976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 7 7 6 6 5 5 6 6 4 4 4 6 6 6 4 4 5 5 23 23 24 24 15 15 15 24 24 24 15 15 15 23 23 23 2 2 8 8 2 2 7 7 2 2 2 25 25 25 26 26 26 1 1 2 2 1 1 4 4 4 4 27 27 7 7 28 28 6 6 32 32 8 8 33 33 11 11 35 35 3 3 18 18 3 3 17 17 21 21 22 22 20 20 22 22 20 20 21 21 15 15 36 36 15 15 37 37 14 14 40 40 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 7 7 4 4 4 4 5 5 5 5 5 5 6 6 6 6 15 15 15 15 23 23 23 23 23 23 24 24 24 24 24 24 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 22 22 22 22 2 11 4 9 7 8 7 8 10 25 26 10 25 26 1 11 1 11 17 18 17 18 42 43 44 42 43 44 45 46 47 45 46 47 1 9 1 9 12 27 12 27 29 30 31 29 30 31 29 30 31 14 32 14 32 13 28 13 28 13 33 13 33 12 34 12 34 19 35 19 35 9 34 9 34 22 40 22 40 20 36 20 36 21 37 21 37 17 38 17 38 18 39 18 39 19 41 19 41 16 38 16 38 16 39 16 39 16 41 16 41 0.015 -179.9097 -0.0146 179.9936 179.9809 -0.0146 -0.0001 -179.9956 -90.0013 32.6655 147.3641 89.9783 -147.3549 -32.6563 -0.0113 179.9101 -179.9924 -0.0709 -30.005 150.0232 149.3539 -30.6178 -160.7539 79.8372 -41.8985 19.8792 -99.5298 138.7346 79.6589 -42.0456 -160.9396 -100.9741 137.3214 18.4274 0.0111 -179.9962 -179.993 -0.0004 179.996 0.5944 0.0007 -179.4009 -59.2939 -179.5398 60.635 177.8636 57.6176 -62.2076 63.6422 -56.6038 -176.429 -32.2353 149.1264 147.8515 -30.7868 179.9922 -0.0169 0.0013 179.9921 -0.0021 -179.8655 179.425 -0.4384 -0.0027 179.9664 -179.9936 -0.0246 -179.1494 -0.1913 -0.508 178.4501 0.0031 -179.9659 179.8665 -0.1025 -179.9954 -1.3651 1.0033 179.6336 -179.9714 -1.0438 0.0004 178.928 179.9748 -0.7905 0.0031 179.2377 -0.0004 -178.3861 179.9964 1.6106 0.0038 -179.7566 -179.9929 0.2466 19.9954 -160.6062 -160.0078 19.3906 -0.0018 178.4764 -178.9678 -0.4896 -0.0052 179.761 -179.2674 0.4987 179.6299 0.2542 1.0835 -178.2922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 282 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 47 47 47 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= 18915 NPrTT= 94967 LenC2= 13667 LenP2D= 41844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.54D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00537 0.00616 0.00920 0.01047 0.01171 0.01268 0.01388 0.01441 0.01815 0.01877 0.01901 0.01973 0.01982 0.02023 0.02066 0.02079 0.02080 0.02087 0.02090 0.02122 0.02132 0.02139 0.02154 0.02156 0.02159 0.02184 0.02190 0.02204 0.02221 0.02229 0.02250 0.02267 0.02362 0.02606 0.02843 0.04291 0.05428 0.05572 0.05773 0.07314 0.07426 0.07592 0.07598 0.09687 0.12867 0.15522 0.15928 0.15985 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16005 0.16017 0.16042 0.16072 0.16144 0.16335 0.21444 0.21834 0.21971 0.22002 0.22005 0.22069 0.22210 0.22600 0.22792 0.23497 0.24505 0.24858 0.24988 0.25001 0.25011 0.25023 0.25121 0.26620 0.28109 0.30815 0.32204 0.32810 0.34108 0.34140 0.34147 0.34152 0.34193 0.34234 0.34258 0.34307 0.34334 0.34390 0.34997 0.35062 0.35093 0.35143 0.35174 0.35192 0.35195 0.35239 0.35331 0.35356 0.35372 0.35408 0.35481 0.35829 0.38043 0.38340 0.38657 0.39251 0.41137 0.41679 0.42352 0.43090 0.44514 0.45375 0.45559 0.45912 0.46117 0.46440 0.46493 0.47815 0.47880 0.50458 0.51788 0.53367 0.56337 0.62691 RFO step: Lambda=-2.01027187D-07. 1 2 0.00064288 0.00000024 0.00000024 0.00000019 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 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.43362 3.43689 2.68307 2.81384 2.61223 2.60720 2.79260 2.79273 2.68348 2.67093 2.91266 2.08402 2.08318 2.66855 2.65288 2.66532 2.06638 2.67224 2.06668 2.08559 2.08619 2.08527 2.65675 2.07073 2.67956 2.06770 2.06723 2.67762 2.08179 2.72877 2.72337 2.71672 2.71494 2.71087 2.62958 2.06480 2.63128 2.06418 2.65009 2.07457 2.06966 2.07276 2.08089 2.07753 2.09004 2.09066 2.09009 2.09064 2.07759 1.56710 2.12239 2.01622 2.14409 2.10594 2.10270 2.07454 1.96825 2.22007 2.09486 1.96408 1.87121 1.88802 1.93723 1.94239 1.85606 1.93692 2.14718 2.19906 1.93581 2.21885 2.12852 2.06454 2.12298 2.09565 2.05651 2.11935 2.10732 1.94564 1.91314 1.94361 1.88777 1.88647 1.88531 2.17112 2.05539 2.05664 2.11612 2.08026 2.08680 2.10578 2.08511 2.09229 2.17500 2.06991 2.03827 2.11417 2.11633 2.05269 2.04008 2.16167 2.08144 2.11200 2.09442 2.07677 2.10507 2.09966 2.07846 2.12880 2.05911 2.09527 2.12434 2.09136 2.06748 2.13220 2.07376 2.07722 2.23127 2.01991 2.03200 1.90772 1.94320 1.94447 1.88467 1.88524 1.89670 1.94194 1.94377 1.90836 1.89608 1.88586 1.88609 0.01687 -3.11919 0.00008 3.13809 3.14004 -0.00600 0.03137 -3.11467 -1.54794 0.58691 2.58212 1.55829 -2.59004 -0.59484 -0.03065 3.10522 -3.13886 -0.00300 0.00770 -3.13470 -3.13080 0.00999 3.12615 1.04552 -1.07490 -0.01849 -2.09912 2.06364 1.04084 -1.07742 3.12259 -2.09771 2.06721 -0.01596 -0.01677 3.12818 3.12892 -0.00931 -3.12833 0.01976 0.00852 -3.12658 -1.06754 3.12610 1.04090 3.11851 1.02896 -1.05624 1.05496 -1.03459 -3.11979 -0.04297 3.08922 3.10500 -0.04599 -3.13397 0.00711 0.00368 -3.13842 -0.00258 -3.14139 3.13262 -0.00618 0.00241 3.14113 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0.00004 -0.00008 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00007 -0.00002 -0.00004 0.00005 0.00002 -0.00002 0.00000 -0.00003 -0.00003 0.00006 0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00003 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00008 0.00004 0.00004 -0.00002 -0.00003 0.00005 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00005 0.00009 -0.00008 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00003 0.00006 0.00013 0.00005 -0.00004 -0.00012 0.00007 -0.00010 0.00001 -0.00001 0.00012 -0.00009 -0.00012 0.00008 0.00016 0.00031 -0.00013 -0.00008 0.00061 0.00064 0.00004 0.00007 0.00028 0.00034 0.00035 0.00088 0.00094 0.00095 -0.00015 -0.00030 -0.00071 -0.00087 -0.00017 -0.00020 -0.00029 -0.00032 -0.00065 -0.00062 -0.00050 -0.00053 -0.00050 -0.00038 -0.00069 -0.00058 -0.00075 -0.00081 -0.00070 -0.00087 0.00008 0.00003 0.00005 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00022 -0.00020 -0.00022 -0.00024 -0.00021 -0.00023 -0.00025 -0.00022 -0.00024 0.00026 0.00017 0.00043 0.00035 -0.00006 -0.00007 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00012 0.00028 0.00020 0.00037 -0.00001 0.00000 0.00000 0.00001 0.00006 0.00002 -0.00011 -0.00014 0.00004 0.00004 0.00007 0.00007 -0.00001 -0.00007 -0.00004 -0.00009 0.00000 0.00003 0.00006 0.00009 0.00004 0.00008 -0.00002 0.00002 -0.00017 -0.00026 -0.00011 -0.00020 -0.00005 -0.00008 -0.00005 -0.00008 -0.00002 -0.00006 0.00004 0.00000 -0.00017 -0.00008 -0.00013 -0.00004 3.43358 3.43682 2.68312 2.81384 2.61225 2.60717 2.79263 2.79275 2.68351 2.67090 2.91267 2.08404 2.08317 2.66858 2.65289 2.66533 2.06638 2.67224 2.06669 2.08559 2.08619 2.08527 2.65673 2.07073 2.67957 2.06770 2.06723 2.67763 2.08178 2.72877 2.72335 2.71673 2.71493 2.71091 2.62958 2.06479 2.63129 2.06417 2.65004 2.07458 2.06966 2.07276 2.08089 2.07748 2.09010 2.09068 2.09014 2.09066 2.07755 1.56712 2.12228 2.01619 2.14423 2.10565 2.10246 2.07507 1.96823 2.22003 2.09492 1.96413 1.87117 1.88802 1.93728 1.94231 1.85609 1.93693 2.14717 2.19907 1.93582 2.21890 2.12846 2.06452 2.12294 2.09570 2.05654 2.11933 2.10732 1.94561 1.91311 1.94367 1.88778 1.88647 1.88531 2.17114 2.05534 2.05667 2.11610 2.08028 2.08680 2.10580 2.08511 2.09228 2.17492 2.06995 2.03832 2.11414 2.11630 2.05274 2.04009 2.16167 2.08142 2.11196 2.09441 2.07681 2.10503 2.09964 2.07851 2.12889 2.05903 2.09526 2.12434 2.09136 2.06749 2.13220 2.07375 2.07723 2.23124 2.01988 2.03206 1.90785 1.94325 1.94443 1.88455 1.88531 1.89660 1.94195 1.94376 1.90848 1.89599 1.88575 1.88617 0.01703 -3.11888 -0.00006 3.13801 3.14065 -0.00536 0.03141 -3.11460 -1.54766 0.58725 2.58247 1.55917 -2.58910 -0.59388 -0.03079 3.10491 -3.13958 -0.00387 0.00753 -3.13489 -3.13109 0.00968 3.12550 1.04490 -1.07540 -0.01902 -2.09962 2.06326 1.04015 -1.07800 3.12184 -2.09852 2.06652 -0.01683 -0.01669 3.12821 3.12897 -0.00931 -3.12836 0.01974 0.00852 -3.12656 -1.06776 3.12590 1.04069 3.11827 1.02875 -1.05647 1.05471 -1.03481 -3.12003 -0.04271 3.08940 3.10543 -0.04564 -3.13404 0.00704 0.00368 -3.13843 -0.00257 -3.14139 3.13261 -0.00620 0.00242 3.14112 -3.13866 0.00004 3.13366 -0.00769 0.00155 -3.13979 -0.00297 3.14152 3.13584 -0.00286 -3.14135 0.00058 0.00000 -3.14125 3.13962 0.00016 -0.00118 -3.14064 -3.13982 0.00288 0.00097 -3.13952 0.00068 3.14106 -3.13971 0.00067 -0.00089 3.14047 3.13956 -0.00226 -0.00153 3.13933 3.14129 -0.00103 0.00036 -3.14004 3.13983 -0.00057 0.00006 -3.14130 3.14056 -0.00080 3.13929 -0.00157 -0.00265 3.13968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000023 0.002619 0.000643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.971334e-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 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 22 23 23 23 24 24 24 6 7 4 5 6 15 23 24 7 8 10 25 26 11 9 12 27 13 28 29 30 31 14 32 13 33 34 19 35 17 18 20 21 22 20 36 21 37 22 40 38 39 41 42 43 44 45 46 47 1.817 1.8187 1.4198 1.489 1.3823 1.3797 1.4778 1.4778 1.42 1.4134 1.5413 1.1028 1.1024 1.4121 1.4038 1.4104 1.0935 1.4141 1.0936 1.1036 1.104 1.1035 1.4059 1.0958 1.418 1.0942 1.0939 1.4169 1.1016 1.444 1.4411 1.4376 1.4367 1.4345 1.3915 1.0926 1.3924 1.0923 1.4024 1.0978 1.0952 1.0969 1.1012 1.0994 1.106 1.1063 1.106 1.1063 1.0994 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 4 4 5 15 15 23 2 2 7 2 2 2 10 10 25 1 1 2 1 1 4 4 4 12 7 7 13 5 5 5 29 29 30 6 6 14 8 8 13 9 9 12 11 11 19 3 3 17 20 20 21 15 15 20 15 15 21 14 14 22 16 16 17 16 16 18 16 16 19 3 3 3 42 42 43 3 3 3 45 45 46 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 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119.0161 127.8425 115.7322 116.4253 109.3042 111.3369 111.4101 107.9834 108.0162 108.6729 111.2649 111.37 109.3412 108.6373 108.0518 108.065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 7 7 6 6 5 5 6 6 4 4 4 6 6 6 4 4 5 5 23 23 24 24 15 15 15 24 24 24 15 15 15 23 23 23 2 2 8 8 2 2 7 7 2 2 2 25 25 25 26 26 26 1 1 2 2 1 1 4 4 4 4 27 27 7 7 28 28 6 6 32 32 8 8 33 33 11 11 35 35 3 3 18 18 3 3 17 17 21 21 22 22 20 20 22 22 20 20 21 21 15 15 36 36 15 15 37 37 14 14 40 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 7 7 4 4 4 4 5 5 5 5 5 5 6 6 6 6 15 15 15 15 23 23 23 23 23 23 24 24 24 24 24 24 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 22 22 22 2 11 4 9 7 8 7 8 10 25 26 10 25 26 1 11 1 11 17 18 17 18 42 43 44 42 43 44 45 46 47 45 46 47 1 9 1 9 12 27 12 27 29 30 31 29 30 31 29 30 31 14 32 14 32 13 28 13 28 13 33 13 33 12 34 12 34 19 35 19 35 9 34 9 34 22 40 22 40 20 36 20 36 21 37 21 37 17 38 17 38 18 39 18 39 19 41 19 41 16 38 16 38 16 39 16 39 16 41 16 0.9668 -178.7164 0.0044 179.7994 179.9112 -0.3439 1.7973 -178.4577 -88.6904 33.6277 147.9445 89.2835 -148.3984 -34.0816 -1.7559 177.9158 -179.8437 -0.1721 0.441 -179.6049 -179.3814 0.5726 179.1152 59.9038 -61.5873 -1.0595 -120.2709 118.238 59.6357 -61.7318 178.9111 -120.1899 118.4426 -0.9145 -0.961 179.2317 179.2737 -0.5337 -179.24 1.132 0.4884 -179.1396 -61.1653 179.1123 59.6394 178.6774 58.955 -60.5179 60.4447 -59.2777 -178.7506 -2.4621 176.9994 177.9036 -2.6349 -179.5633 0.4075 0.2109 -179.8182 -0.148 -179.9884 179.486 -0.3544 0.1379 179.9735 -179.8331 0.0025 179.5387 -0.4568 0.0776 -179.9179 -0.1693 179.9958 179.6705 -0.1644 -179.9892 0.0322 0.0064 -179.9722 179.8842 0.0068 -0.0715 -179.9489 -179.8981 0.1687 0.0576 -179.8757 0.039 179.9679 -179.8956 0.0334 -0.0531 179.9314 179.8846 -0.1309 -0.0781 179.8854 179.9889 -0.0477 0.0233 -179.9066 179.9019 -0.028 0.0046 -179.9799 179.9387 -0.0458 179.878 -0.0852 -0.1439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 312.3030999999998 AuxInfo=1/0/N:10,23,24,5,19,12,13,14,22,8,9,11,20,21,17,18,16,15,4,7,6,3,2,1/E:(2,3)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:47SNNC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2;s1s4;s4;s7;s5;s6;s8;s9s12;s11;s3;;s15;s15;s14;s16s17;s16s18;s16s19;s3;s3;s5;s5;s8;s9;s10;s10;s10;s11;s12;s13;s14;s17;s18;s20;s21;s19;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.508111 0.000000 11.038157 11.282281 0.000000 2.543105 1.376731 12.522892 0.000000 3.909572 1.447713 11.220552 2.477949 0.000000 1.709649 1.315002 10.293598 2.270345 2.421645 0.000000 1.727059 2.303429 12.578829 1.389295 3.676119 2.471548 0.000000 3.895155 2.479311 13.748741 1.402080 2.988674 3.608589 2.428657 0.000000 2.838739 3.620080 13.850305 2.431087 4.896533 3.868118 1.401986 2.834951 0.000000 4.670643 2.448650 11.490300 3.295469 1.516881 3.246712 4.443469 3.618856 5.587677 0.000000 2.736223 2.424844 8.929102 3.619878 2.918664 1.405561 3.853658 4.885701 5.236537 3.552344 0.000000 4.482607 3.709740 14.914523 2.402064 4.380939 4.658464 2.775777 1.398316 2.433659 4.936130 6.021722 0.000000 4.071382 4.143502 14.959090 2.774386 5.155238 4.757781 2.399340 2.428869 1.399557 5.767603 6.163198 1.394743 0.000000 3.196832 3.621187 7.941578 4.683487 4.179539 2.449546 4.642318 6.007966 5.940798 4.888793 1.358610 7.047427 7.017514 0.000000 9.636566 9.932161 1.410510 11.152487 9.935668 8.918078 11.181657 12.395326 12.446642 10.263702 7.567511 13.540667 13.562189 6.545927 0.000000 6.893791 7.346074 4.181549 8.498492 7.543124 6.261301 8.449783 9.783437 9.694912 8.031760 4.972655 10.868948 10.828175 3.835880 2.771040 0.000000 8.949028 8.950490 2.429470 10.228916 8.814836 8.036082 10.398821 11.411975 11.719012 9.091231 6.650211 12.618939 12.755012 5.780783 1.394889 2.399801 0.000000 9.101943 9.732283 2.429504 10.858079 9.935184 8.614580 10.721618 12.162257 11.910474 10.368515 7.345395 13.215872 13.100945 6.176092 1.394695 2.399768 2.415826 0.000000 4.619771 4.861462 6.517798 6.032429 5.133449 3.788587 6.076121 7.312517 7.384148 5.670228 2.474994 8.420343 8.449279 1.449432 5.133026 2.497906 4.336245 4.878164 0.000000 7.568830 7.592334 3.705323 8.854502 7.528309 6.656062 9.009077 10.054725 10.329078 7.881635 5.279260 11.244265 11.364298 4.390915 2.416104 1.385577 1.394976 2.789700 2.950675 0.000000 7.749207 8.500212 3.705248 9.574636 8.813997 7.344302 9.380019 10.899078 10.545987 9.326333 6.132123 11.910516 11.751439 4.899890 2.415931 1.385718 2.789747 1.394823 3.701572 2.416074 0.000000 5.447450 6.038623 5.654619 7.124121 6.397037 4.900876 7.010122 8.436521 8.237417 7.004032 3.698952 9.472025 9.383690 2.451504 4.244109 1.473070 3.746818 3.746668 1.342551 2.467717 2.467692 0.000000 11.728443 11.754473 1.449215 13.047233 11.553851 10.845534 13.212431 14.221254 14.526907 11.663438 9.448164 15.443585 15.581337 8.611218 2.481942 5.071854 2.912303 3.702907 7.162798 4.284438 4.856533 6.509697 0.000000 11.939991 12.347282 1.449448 13.543263 12.361677 11.315820 13.516584 14.793805 14.741662 12.728698 9.991117 15.915231 15.889833 8.904415 2.481978 5.071642 3.700633 2.915183 7.530640 4.854732 4.286098 6.509338 2.499655 0.000000 4.557069 2.098046 12.047928 2.647645 1.095097 3.260040 3.980125 2.675017 5.017820 2.154780 3.891984 4.035549 5.013710 5.073478 10.774998 8.402893 9.636764 10.791618 6.041591 8.366131 9.674144 7.258060 12.386176 13.164688 0.000000 4.252107 2.100546 10.325894 3.321566 1.096348 2.608331 4.364557 3.962118 5.661202 2.154529 2.608051 5.337841 6.042921 3.701830 9.062476 6.751929 7.911378 9.126798 4.455075 6.649920 8.058181 5.693681 10.659432 11.459358 1.728404 0.000000 4.728661 2.815354 13.902491 2.190868 2.763794 4.098115 3.427028 1.084788 3.919217 3.256432 5.208880 2.143836 3.400624 6.411491 12.584640 10.068858 11.517784 12.466909 7.608115 10.197815 11.259017 8.794306 14.291051 14.995101 2.161757 3.739789 0.000000 3.103348 4.478641 14.048405 3.419261 5.833346 4.473169 2.175222 3.920083 1.085150 6.515735 5.753687 3.417247 2.164883 6.270903 12.642800 9.885601 12.019730 11.998595 7.699842 10.640989 10.617267 8.423597 14.793785 14.872594 6.029868 6.528011 5.004248 0.000000 4.502817 2.726964 10.779384 3.718670 2.172191 3.092378 4.623031 4.323679 5.837867 1.094121 3.114559 5.585601 6.224848 4.402323 9.563154 7.378150 8.421377 9.663306 5.067040 7.232644 8.647264 6.404195 10.927208 12.041209 3.074847 2.535930 4.159451 6.654048 0.000000 5.703749 3.393199 11.605103 4.245122 2.156676 4.193064 5.467756 4.378994 6.588162 1.094205 4.302038 5.697479 6.660539 5.571820 10.446044 8.396071 9.196778 10.688298 6.167447 8.072311 9.737879 7.497721 11.671740 12.881754 2.479848 2.472697 3.790225 7.548189 1.772112 0.000000 4.808556 2.729378 12.469623 3.125452 2.165965 3.676435 4.264980 3.162447 5.214213 1.094685 4.272510 4.335177 5.218636 5.630795 11.230051 8.943613 10.088878 11.280450 6.534263 8.865178 10.200953 7.856384 12.648311 13.704699 2.519903 3.070558 2.790397 6.168263 1.765400 1.771931 0.000000 3.660909 2.740137 8.752435 4.066114 2.717325 2.140000 4.562205 5.174159 5.957407 3.005840 1.087244 6.423224 6.747078 2.095472 7.451327 5.068647 6.398852 7.423486 2.673218 5.094529 6.334045 4.010814 9.112780 9.917703 3.757240 2.278703 5.298494 6.569392 2.431763 3.584965 3.878356 0.000000 5.567592 4.617357 15.872742 3.390691 5.068727 5.661026 3.862566 2.153012 3.412269 5.518638 6.993199 1.086829 2.150604 8.058137 14.509388 11.863045 13.549627 14.224865 9.406810 12.185450 12.932341 10.482622 16.368182 16.890611 4.554046 6.040060 2.457805 4.306800 6.270900 6.145596 4.826530 7.317193 0.000000 4.978324 5.230170 15.947802 3.861513 6.226085 5.806232 3.387853 3.408072 2.152250 6.798136 7.208944 2.149714 1.087158 8.012733 14.545919 11.797846 13.774211 14.036497 9.453573 12.381875 12.673198 10.342018 16.598665 16.849215 6.033603 7.119561 4.286075 2.486341 7.259405 7.670632 6.183950 7.816910 2.467573 0.000000 2.894774 3.947584 8.310565 4.768280 4.761215 2.720441 4.452741 6.127288 5.620391 5.624758 2.127567 7.010391 6.796384 1.087533 6.900084 4.129158 6.310293 6.328106 2.159348 4.945828 4.968720 2.656251 9.124008 9.136548 5.556497 4.386887 6.671898 5.800337 5.223185 6.389609 6.261547 3.071268 8.053990 7.723429 0.000000 9.571870 9.317356 2.689242 10.641797 9.018143 8.511935 10.935797 11.754180 12.290415 9.198509 7.114750 13.015960 13.255804 6.400453 2.173296 3.373442 1.086346 3.412046 4.975915 2.134846 3.875605 4.601281 2.647064 4.038435 9.804319 8.083160 11.764101 12.665484 8.552663 9.177284 10.222749 6.715069 13.902914 14.299241 7.041961 0.000000 9.823804 10.628524 2.689504 11.704588 10.907311 9.469744 11.478800 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4.271562 4.944618 6.591318 0.000000 11.937841 12.695746 1.477850 13.858880 12.914890 11.489778 13.672374 15.197813 14.823480 13.116193 10.206001 16.242938 16.076487 9.007497 2.481076 5.181521 3.816875 2.877304 7.707747 4.949037 4.269698 6.569114 2.544860 0.000000 4.691747 2.098863 12.679469 2.645971 1.102816 3.335001 4.007232 2.692689 5.051815 2.193144 3.990935 4.063748 5.056935 5.380342 11.405935 8.837031 10.261097 11.307742 6.331548 8.961614 10.132746 7.685889 13.003500 13.868481 0.000000 4.401466 2.111029 10.943873 3.368483 1.102372 2.664765 4.436551 4.028624 5.738484 2.196533 2.690844 5.413926 6.132865 4.024298 9.687795 7.199287 8.517646 9.658062 4.758932 7.236574 8.538138 6.140948 11.244734 12.157077 1.765121 0.000000 4.867716 2.852503 14.384101 2.194260 2.801028 4.199544 3.456014 1.093481 3.963842 3.285183 5.314036 2.175001 3.451989 6.633450 13.066539 10.354748 12.009415 12.816357 7.806734 10.662952 11.555732 9.078962 14.817060 15.495980 2.170152 3.788187 0.000000 3.115156 4.548399 14.109629 3.464182 5.936690 4.554309 2.183578 3.964142 1.093640 6.647845 5.847509 3.454463 2.185566 6.329745 12.733872 9.855150 12.153434 11.951077 7.733638 10.787879 10.559002 8.424094 14.999144 14.827646 6.068603 6.606622 5.057456 0.000000 4.736542 2.813217 11.048478 3.826219 2.199838 3.215996 4.777425 4.418838 5.998094 1.103645 3.220491 5.701766 6.379446 4.395808 9.814631 7.392037 8.659793 9.796208 5.061288 7.414329 8.703423 6.378502 11.338915 12.249895 3.115623 2.563437 4.206013 6.825853 0.000000 5.922898 3.463529 12.156189 4.316553 2.176416 4.321612 5.581691 4.438300 6.704453 1.103965 4.439549 5.771051 6.769788 5.743060 10.972276 8.674612 9.713324 11.088235 6.349362 8.525681 10.051466 7.731058 12.297545 13.439097 2.521817 2.528086 3.807816 7.675690 1.787819 0.000000 5.005561 2.799720 12.788431 3.195326 2.198251 3.792221 4.371278 3.226768 5.331178 1.103476 4.374685 4.418447 5.334891 5.674166 11.531787 9.010560 10.397789 11.442475 6.575737 9.123328 10.287764 7.890991 13.104511 13.968029 2.557868 3.116697 2.813994 6.294600 1.786583 1.786085 0.000000 3.833542 2.739521 9.073057 4.131935 2.683075 2.153268 4.679017 5.242993 6.082510 3.177235 1.095783 6.516083 6.872153 2.148490 7.777661 5.200791 6.682183 7.673971 2.729671 5.346002 6.532530 4.125541 9.493203 10.235107 3.682954 2.096722 5.328374 6.706665 2.718581 3.736864 4.081180 0.000000 5.691075 4.689136 16.271107 3.416390 5.147592 5.786472 3.886591 2.166072 3.446307 5.596247 7.122752 1.094180 2.176901 8.267033 14.915928 12.091935 13.982714 14.487097 9.588841 12.602895 13.154297 10.721804 16.841702 17.272985 4.587182 6.119482 2.492021 4.351963 6.375547 6.206391 4.900135 7.407380 0.000000 5.056731 5.319289 16.164631 3.909815 6.337113 5.928268 3.407752 3.449891 2.172166 6.925095 7.337797 2.180091 1.093931 8.160071 14.785651 11.896022 14.056803 14.129027 9.571515 12.667892 12.745480 10.466223 16.934150 16.993126 6.083956 7.216156 4.346548 2.511282 7.421920 7.785494 6.307592 7.952973 2.502816 0.000000 2.767597 4.119053 8.365548 4.933617 5.052262 2.738094 4.517117 6.343013 5.657743 5.682783 2.161659 7.192243 6.909457 1.101634 6.986454 4.098153 6.404097 6.316827 2.151311 5.058058 4.944338 2.663915 9.237423 9.172886 5.944222 4.797193 6.921506 5.765338 5.125457 6.537753 6.220405 3.118707 8.264014 7.824194 0.000000 9.770350 9.739880 2.713838 11.072700 9.589907 8.779805 11.261654 12.268851 12.584328 9.673414 7.373660 13.492997 13.641078 6.556128 2.203829 3.451400 1.092647 3.465438 5.143423 2.145687 3.913161 4.677392 2.526546 4.187049 10.502215 8.743861 12.341643 12.874215 8.873154 9.785691 10.629284 7.036391 14.426871 14.667959 7.181351 0.000000 9.762858 10.855404 2.718446 11.898007 11.299029 9.561171 11.548478 13.281611 12.614406 11.613291 8.397917 14.218934 13.920859 7.078049 2.204216 3.455273 3.467529 1.092315 5.945821 3.922224 2.147267 4.624250 4.191663 2.529576 12.259293 10.639009 13.702987 12.527371 10.766552 12.103130 12.386259 8.644975 15.280121 14.785016 7.037551 4.385359 0.000000 7.410633 7.300218 4.599188 8.629777 7.211002 6.343456 8.844199 9.831971 10.183742 7.373632 4.934630 11.050273 11.211855 4.198725 3.450146 2.198298 2.142013 3.925157 2.820265 1.095218 3.450731 2.791955 4.883497 5.914873 8.147904 6.401134 9.933573 10.524859 6.598430 7.593502 8.321771 4.611508 11.987640 12.247047 4.949834 2.442968 5.017399 0.000000 7.384346 8.712540 4.605526 9.646631 9.342789 7.367283 9.189472 11.050255 10.205275 9.758399 6.343271 11.907408 11.534097 4.954296 3.450264 2.187770 3.917435 2.150243 4.083866 3.445751 1.096856 2.682284 5.918890 4.894789 10.292206 8.792841 11.560726 10.084043 8.962524 10.387965 10.451421 6.796204 12.983205 12.371436 4.721386 5.010007 2.455470 4.364204 0.000000 5.300489 5.126509 6.565584 6.437776 5.179870 4.146765 6.661257 7.662889 8.015283 5.483468 2.737093 8.860363 9.018376 2.161579 5.273123 2.838060 4.189996 5.262092 1.097814 2.839460 4.252886 2.171105 7.032703 7.738027 6.149709 4.457219 7.824773 8.409581 4.765320 5.886572 6.392293 2.507841 9.810547 10.059036 3.116266 4.638255 6.282872 2.197618 4.752066 0.000000 5.089538 6.368423 6.233323 7.289037 7.077023 5.014053 6.874308 8.691936 7.953729 7.565969 4.056806 9.564979 9.247559 2.651486 4.879312 2.154552 4.625665 4.019142 2.133929 3.484396 2.627816 1.101161 7.279250 6.895709 8.017939 6.609145 9.211593 7.934301 6.840801 8.275550 8.222081 4.650531 10.636024 10.125880 2.372891 5.587380 4.675266 3.872579 2.358401 3.116667 0.000000 12.994388 13.254803 2.113444 14.546745 13.184473 12.207855 14.604106 15.791268 15.869061 13.261479 10.825885 16.969828 17.010983 9.844501 3.379865 6.191333 3.961846 4.571777 8.439172 5.352164 5.813109 7.615985 1.099383 2.567549 14.099188 12.339350 15.916367 16.036672 12.423641 13.376717 14.192675 10.592177 17.935889 18.001798 10.273453 3.614156 4.729445 5.982804 6.718147 8.128491 8.249432 0.000000 11.828455 11.902021 2.143936 13.225587 11.754455 10.919299 13.369961 14.433067 14.670560 11.917946 9.524345 15.646713 15.760664 8.638781 2.814164 5.216117 2.863671 4.177086 7.230970 4.182617 5.162369 6.572996 1.106002 3.287451 12.617072 10.851969 14.510487 14.908527 11.155816 11.989765 12.898413 9.217830 16.588136 16.774599 9.167763 2.321229 4.674929 4.657174 6.174469 6.813293 7.332099 1.784010 0.000000 11.832003 11.924381 2.145093 13.238109 11.786814 10.935472 13.374596 14.444823 14.669284 11.737845 9.542542 15.652333 15.760531 8.656920 2.826556 5.234279 2.881288 4.189680 7.249845 4.201468 5.178155 6.591272 1.106327 3.275903 12.729267 10.983614 14.525866 14.902284 10.868022 11.826474 12.649874 9.236069 16.593535 16.770761 9.185129 2.336904 4.684659 4.675865 6.189867 6.833032 7.349345 1.784645 1.797417 0.000000 11.799994 12.696285 2.143123 13.810985 12.993672 11.456430 13.555560 15.165770 14.664475 13.130868 10.215659 16.166315 15.941619 8.975843 2.808377 5.211652 4.173381 2.856900 7.731940 5.162372 4.176655 6.533445 3.286209 1.106030 13.985303 12.308554 15.509416 14.620232 12.217486 13.512546 13.923288 10.314037 17.208192 16.831507 9.063054 4.667736 2.321136 6.167461 4.664912 7.853778 6.756459 3.348175 4.164342 3.749552 0.000000 11.846840 12.723662 2.144649 13.848485 13.010595 11.489860 13.601483 15.203895 14.716763 13.336691 10.246274 16.211105 15.992713 9.006575 2.824011 5.237978 4.190462 2.878713 7.760681 5.184960 4.202329 6.562168 3.276742 1.106320 13.929672 12.236487 15.543298 14.677772 12.518072 13.698434 14.194789 10.343273 17.253097 16.886594 9.094953 4.680615 2.338059 6.189981 4.690595 7.880180 6.786324 3.321297 3.752229 4.153773 1.797034 0.000000 12.991454 13.666850 2.113996 14.857886 13.822842 12.487942 14.711639 16.181830 15.880295 13.987469 11.180160 17.253373 17.119762 10.017410 3.378873 6.192103 4.573285 3.959332 8.689779 5.817406 5.350180 7.600207 2.568254 1.099414 14.770353 13.040839 16.445160 15.903157 13.118029 14.257680 14.857213 11.151969 18.273579 18.047621 10.225388 4.725824 3.616922 6.712421 5.994070 8.645088 7.970927 2.116506 3.349327 3.320866 1.784833 1.785216 0.000000 0.7774920 0.0546427 0.0513330 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= 271 271 271 271 271 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 94967 LenC2= 13445 LenP2D= 41099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.24D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 270 270 270 270 270 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1319.54316545859 -1319.48178570773 0.061379750856 -1315.59205571164 3.889729996090 -1319.57720720452 -3.985151492873 -1319.92328878407 -0.346081579553 -1319.93014344677 -0.006854662695 -1320.00468908452 -0.074545637750 -1320.00598452963 -0.001295445115 -1320.00715041356 -0.001165883924 -1320.00735348099 -0.000203067438 -1320.00737491515 -0.000021434158 -1320.00739105765 -0.000016142494 -1320.00740225623 -0.000011198584 -1320.00729187909 0.000110377141 -1320.00729211356 -0.000000234468 -1320.00726897476 0.000023138798 -1320.00729689800 -0.000027923240 -1320.00729822693 -0.000001328935 -1320.00729824255 -0.000000015617 -1320.00729824398 -0.000000001435 -1320.00729824408 -0.000000000096 -1320.00729824413 -0.000000000045 -1320.00729824 22 1.316016696290e+03 -6.908322191406e+03 2.351292276441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. -7.54737991e-01 -8.53391163e-01 -1.65155764e-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 39 40 41 42 43 44 45 46 47 16 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 0.025451065 0.064809438 0.021202542 -0.016020324 -0.033102806 -0.014242872 -0.018106700 0.004092139 -0.000906230 -0.031656577 -0.019013999 -0.006501526 0.004325684 -0.020423859 -0.010679051 0.041767848 0.005224135 0.004751544 -0.029054567 0.009584693 -0.003183105 -0.006649912 -0.004384470 -0.001158636 0.004775966 0.004462787 0.001227038 -0.002306779 -0.005700756 0.006688100 -0.005014268 -0.021426985 0.003203883 -0.002668906 -0.012814385 -0.004299432 -0.006097181 0.015151201 0.003688240 0.039516010 0.011474765 -0.000124426 0.048806855 -0.010410560 0.002963085 -0.065084466 0.012900786 -0.003068642 -0.023509492 -0.021252005 0.002580543 -0.009659111 0.029766355 -0.003185576 -0.052003810 -0.016030524 0.004642389 0.024405958 -0.028640706 0.002565020 0.027027381 0.014776147 -0.002424032 0.047914935 0.018636552 -0.005039424 0.001684434 -0.008404599 -0.000858405 0.005367321 0.007018800 0.001057445 -0.006142085 0.002592866 -0.002629084 0.005490125 0.004819424 -0.000657884 0.002270478 -0.005629286 -0.001216723 0.000374220 0.005645914 0.001489023 0.004760493 0.000739521 0.004610485 0.000817245 -0.005557247 -0.001184688 -0.005333381 -0.000868133 0.003081884 0.000081877 -0.007315147 -0.001370356 -0.003977227 -0.002520107 -0.001271618 -0.003728260 0.003012788 0.000560738 -0.002855800 0.008470896 -0.002518636 0.004666671 -0.003812928 -0.000616432 0.005617923 0.001364882 0.000706971 -0.006392968 -0.001477154 -0.001599675 -0.003541425 0.004745889 0.000717605 0.003715991 -0.007342024 0.002281090 -0.003244136 0.007942962 0.000676360 0.004175536 0.002696274 -0.000316788 0.000521745 -0.010671134 -0.003372417 -0.004656691 -0.001729470 0.003546849 0.004772447 0.009301247 0.003438597 -0.003092984 0.003604292 -0.003903571 0.002488842 -0.004306472 0.000649800 0.065084466 0.015296330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1320.05358242856 -1320.05359721872 -0.000014790156 -1320.05359681310 0.000000405615 -1320.05359724092 -0.000000427820 -1320.05359729613 -0.000000055202 -1320.05359731445 -0.000000018323 -1320.05359731525 -0.000000000798 -1320.05359731541 -0.000000000160 -1320.05359731545 -0.000000000044 -1320.05359732 9 1.314186223895e+03 -6.829406445657e+03 2.313237386310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 V V V V V V V V V V V V V V V V V V V -88.237546 -14.188606 -14.142938 -10.105484 -10.071485 -10.059426 -10.059124 -10.056190 -10.033172 -10.025486 -10.025173 -10.024408 -10.024106 -10.021804 -10.021188 -10.014819 -10.013219 -10.012646 -10.011780 -10.011653 -10.010098 -10.006509 -10.003696 -9.996656 -7.838996 -5.861413 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57.409868 57.406580 57.405778 57.407196 57.391571 57.408971 57.409917 57.404957 57.404426 57.394934 57.395872 57.380580 57.395337 57.398430 57.398625 57.398488 57.397680 57.393351 57.385367 57.381497 80.070365 80.069192 495.445475 1.314186223895D+03 PT7549S Thu Jul 6 23:05:41 2017 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 39 40 41 42 43 44 45 46 47 S N N C C C C C C 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 H H H H H H H H H 0.408476 -0.115598 -0.155776 0.606420 -0.447568 -0.114161 -0.406832 -0.349708 -0.266149 -0.657875 -0.243919 -0.217572 -0.222286 -0.185106 0.465745 0.528056 -0.375896 -0.370050 -0.184145 -0.409174 -0.424365 -0.319165 -0.664500 -0.663205 0.258174 0.270705 0.265025 0.268730 0.234913 0.253391 0.245884 0.261805 0.260055 0.262424 0.246946 0.254187 0.256935 0.239028 0.253040 0.235423 0.239711 0.248073 0.237987 0.252051 0.239970 0.253173 0.246724 1.00000 -10.05943 -10.05912 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1.17445 0.81399 0.75982 0.55143 0.91772 0.82045 0.80752 -0.04485 -0.03661 0.24289 1.17435 0.81389 0.74034 0.68336 0.84862 0.91374 0.84333 0.01948 0.04618 0.27651 1.17433 0.81410 0.74957 0.54162 0.89581 0.94905 0.78727 0.00611 0.17592 0.24584 1.17436 0.81409 0.75270 0.55633 0.89908 0.95257 0.76773 -0.01287 0.15471 0.21224 1.17422 0.81440 0.72530 0.68959 0.93958 0.91819 0.86005 0.21907 0.19412 0.11232 1.17424 0.81408 0.74024 0.53874 0.88712 0.93405 0.83607 0.00421 0.06291 0.25941 1.17442 0.81412 0.75784 0.54167 0.94294 0.91355 0.74474 0.11031 -0.01441 0.22849 1.17442 0.81415 0.75829 0.54093 0.93019 0.92161 0.74879 0.08835 0.02391 0.22907 1.17446 0.81390 0.76483 0.54079 0.93232 0.93831 0.71089 -0.00238 0.05484 0.22146 1.17444 0.81404 0.77028 0.33855 0.84253 0.94677 0.76810 -0.08474 -0.15982 0.18283 1.17432 0.81396 0.75404 0.41637 0.91267 0.91079 0.79742 -0.13541 -0.38884 0.21526 1.17432 0.81402 0.74779 0.55092 0.91728 0.92605 0.78868 0.02645 0.12729 0.26371 1.17431 0.81405 0.74622 0.55962 0.93567 0.90716 0.79329 0.07290 0.08276 0.26359 1.17434 0.81402 0.75153 0.51899 0.91230 0.93338 0.78096 0.00902 0.08277 0.23684 1.17439 0.81393 0.75277 0.58293 0.93668 0.92957 0.73765 0.12770 0.10753 0.22727 1.17442 0.81394 0.75519 0.57852 0.93012 0.93766 0.73045 0.10934 0.13571 0.23223 1.17447 0.81387 0.76378 0.56746 0.93362 0.94513 0.69998 0.01709 0.16155 0.23561 1.17425 0.81438 0.73467 0.71601 0.93987 0.78902 0.96198 0.21416 0.08982 0.20666 1.17425 0.81437 0.73474 0.71633 0.87423 0.85432 0.96214 0.16832 0.13323 0.20706 0.51315 0.24039 0.51381 0.24453 0.51311 0.23178 0.51080 0.22676 0.50872 0.25362 0.50628 0.24892 0.50820 0.24868 0.51165 0.24048 0.51223 0.23592 0.51185 0.23266 0.51316 0.26107 0.51561 0.23010 0.51533 0.22725 0.51655 0.25349 0.51405 0.24491 0.51531 0.25464 0.51457 0.25110 0.51125 0.25044 0.50897 0.23836 0.50879 0.23871 0.50877 0.23757 0.50860 0.23767 0.51128 0.25135 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 39 40 41 42 43 44 45 46 47 S N N C C C C C C 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 H H H H H H H H H 0.284157 -0.201717 -0.134572 0.611211 -0.394657 -0.006806 -0.359805 -0.339615 -0.270953 -0.646844 -0.251065 -0.213658 -0.229698 -0.149408 0.407022 0.529416 -0.336509 -0.349556 -0.214155 -0.390436 -0.397569 -0.312560 -0.640822 -0.638985 0.246461 0.241668 0.255109 0.262435 0.237663 0.244801 0.243126 0.247869 0.251854 0.255489 0.225777 0.254289 0.257429 0.229962 0.241036 0.230045 0.234335 0.238309 0.252669 0.252497 0.253663 0.253731 0.237370 1.00000 1.20166130e+00 -9.26963874e-01 -8.87863214e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0543 -2.3561 -0.2257 3.8641 55.8326 -114.9460 -156.4266 3.3694 2.4809 1.5028 127.6792 -43.0993 -84.5799 3.3694 2.4809 1.5028 572.2719 -16.6159 21.5981 -14.6839 -26.6807 6.1861 14.7994 -9.4018 5.8473 -2.3608 -10928.6019 -1629.4689 -266.0416 -303.6081 52.7079 63.8497 44.8888 -115.7216 40.4525 -3472.7427 -4382.5621 -361.2343 60.9466 -32.2585 41.3838 0 -1320.0535973 8.622E-9 2.037E-5 94.9263969,-32.0433003,-62.8830966,2.5050876,1.8444716,1.1172982 C01 [X(C21H23N2S1)] 1.2452596 -0.9245736 -0.0152308 @ -0.000001407 -0.000013389 -0.000005139 0.000047985 -0.000047338 0.000021109 0.000130542 -0.000009432 0.000020002 -0.000079782 0.000012313 0.000007529 -0.000013381 -0.000010132 -0.000029271 -0.000012509 0.000052694 -0.000019934 0.000035772 0.000026330 0.000005715 0.000008658 -0.000006181 -0.000002231 -0.000014332 -0.000013685 0.000002316 -0.000004059 -0.000007317 0.000006749 0.000040015 -0.000013495 0.000005185 -0.000006605 -0.000003558 0.000004374 0.000007835 0.000007681 0.000001758 -0.000009412 0.000005479 -0.000000060 0.000028926 -0.000001830 -0.000004275 -0.000008117 0.000001130 0.000002103 0.000000542 -0.000023008 -0.000000679 0.000018794 0.000011690 0.000003273 0.000013023 0.000022902 -0.000003230 0.000018308 -0.000011331 0.000004922 0.000010464 -0.000003079 -0.000003916 -0.000025283 -0.000007979 -0.000000465 -0.000057897 0.000007651 0.000019272 -0.000049367 0.000019361 -0.000032503 -0.000000442 0.000004380 -0.000009646 0.000007288 0.000003344 0.000007855 0.000006535 -0.000002021 -0.000001119 0.000000245 0.000002993 0.000006356 0.000002641 -0.000002047 -0.000005498 -0.000001532 -0.000003493 -0.000010299 0.000001783 -0.000002003 -0.000001836 -0.000011035 -0.000001951 0.000002779 -0.000001559 0.000001365 0.000000249 -0.000001949 -0.000000788 0.000004998 -0.000003007 -0.000001116 0.000009470 0.000007208 0.000001487 -0.000003316 0.000007096 -0.000004759 0.000009199 -0.000002124 0.000001763 -0.000007820 -0.000003218 0.000001997 0.000005256 -0.000003275 -0.000005802 -0.000001344 0.000004329 0.000002186 0.000005549 -0.000033057 -0.000020452 -0.000011630 -0.000007892 -0.000035538 -0.000028883 -0.000013502 -0.000011398 -0.000005719 -0.000002688 0.000029405 0.000017656 -0.000010375 0.000019235 0.000003114 -0.000020186 0.000027734 0.000012025 312.3030999999998 AuxInfo=1/0/N:10,23,24,5,19,12,13,14,22,8,9,11,20,21,17,18,16,15,4,7,6,3,2,1/E:(2,3)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:47SNNC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2;s1s4;s4;s7;s5;s6;s8;s9s12;s11;s3;;s15;s15;s14;s16s17;s16s18;s16s19;s3;s3;s5;s5;s8;s9;s10;s10;s10;s11;s12;s13;s14;s17;s18;s20;s21;s19;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000127136 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H23N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.3030999999998 1 1 AuxInfo=1/0/N:10,23,24,5,19,12,13,14,22,8,9,11,20,21,17,18,16,15,4,7,6,3,2,1/E:(2,3)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:47SNNC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2;s1s4;s4;s7;s5;s6;s8;s9s12;s11;s3;;s15;s15;s14;s16s17;s16s18;s16s19;s3;s3;s5;s5;s8;s9;s10;s10;s10;s11;s12;s13;s14;s17;s18;s20;s21;s19;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22802.inp" -scrdir="/scratch/" chk=000127136-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 000127136 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 32 14 14 12 12 12 12 12 12 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 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000133 0.000028 0.055419 0.014737 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.578949e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1881.9292484817 294 680 294 89 89 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 47 47 47 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 0 0 0 0 0 0 0 0 0 312.3030999999998 AuxInfo=1/0/N:10,23,24,5,19,12,13,14,22,8,9,11,20,21,17,18,16,15,4,7,6,3,2,1/E:(2,3)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:47SNNC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2;s1s4;s4;s7;s5;s6;s8;s9s12;s11;s3;;s15;s15;s14;s16s17;s16s18;s16s19;s3;s3;s5;s5;s8;s9;s10;s10;s10;s11;s12;s13;s14;s17;s18;s20;s21;s19;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.647774 0.000000 11.120158 11.631648 0.000000 2.677322 1.419819 12.858108 0.000000 4.093425 1.489020 11.734766 2.539461 0.000000 1.816995 1.382334 10.492544 2.370213 2.522083 0.000000 1.818723 2.364994 12.792826 1.420035 3.768946 2.566089 0.000000 4.031170 2.537754 14.158583 1.413395 3.058007 3.723957 2.454152 0.000000 2.891531 3.689063 14.009869 2.469302 4.995197 3.961547 1.403846 2.870503 0.000000 4.882201 2.520288 11.899541 3.373989 1.541314 3.367486 4.561352 3.690010 5.710661 0.000000 2.844706 2.489893 9.154895 3.721262 3.021901 1.412134 3.958652 5.004595 5.339810 3.667728 0.000000 4.598008 3.778301 15.268352 2.424155 4.462671 4.776943 2.792467 1.410428 2.460651 5.023544 6.144487 0.000000 4.158132 4.225927 15.205799 2.815945 5.259835 4.875823 2.413287 2.464673 1.414090 5.888064 6.287666 1.417961 0.000000 3.217689 3.781893 8.052627 4.855310 4.427287 2.492729 4.760455 6.216198 6.042596 4.993954 1.405893 7.237490 7.169921 0.000000 9.740585 10.292699 1.379670 11.500878 10.452652 9.132653 11.416027 12.813002 12.630395 10.657888 7.808900 13.906352 13.828953 6.681693 0.000000 6.849633 7.531693 4.270887 8.677529 7.869259 6.308582 8.533021 10.020804 9.739599 8.194701 5.044480 11.064561 10.945199 3.827380 2.891222 0.000000 9.078346 9.308449 2.459413 10.587660 9.320493 8.246040 10.653956 11.844701 11.936603 9.479821 6.866555 13.010172 13.056953 5.898533 1.444002 2.471116 0.000000 9.077109 9.981914 2.458405 11.083266 10.345215 8.724514 10.828684 12.447456 11.957814 10.637677 7.502376 13.441511 13.225445 6.231810 1.441145 2.476466 2.467986 0.000000 4.627578 4.989084 6.686627 6.173561 5.355615 3.806113 6.167953 7.493232 7.458879 5.774140 2.499530 8.582120 8.572721 1.416935 5.327441 2.548116 4.486437 5.016352 0.000000 7.701712 7.936130 3.727594 9.202903 8.008257 6.856842 9.263935 10.470772 10.551956 8.219901 5.482518 11.624432 11.666002 4.511198 2.468145 1.437627 1.391513 2.830025 3.096967 0.000000 7.697652 8.708296 3.723993 9.762655 9.170124 7.418604 9.460586 11.141075 10.573636 9.520732 6.252048 12.099744 11.850886 4.932331 2.461578 1.436685 2.820580 1.392416 3.815217 2.449281 0.000000 5.416630 6.232943 5.704492 7.315801 6.719937 4.957871 7.112836 8.681580 8.307392 7.134417 3.775915 9.681195 9.523020 2.465489 4.324889 1.434531 3.801531 3.767635 1.402369 2.534254 2.477193 0.000000 11.941481 12.159188 1.477783 13.456025 12.085945 11.121961 13.532814 14.695356 14.808661 12.170994 9.735966 15.879422 15.936679 8.775406 2.483306 5.180748 2.880097 3.816564 7.365459 4.271562 4.944617 6.591318 0.000000 11.937842 12.695746 1.477850 13.858880 12.914890 11.489779 13.672374 15.197813 14.823480 13.116193 10.206002 16.242939 16.076488 9.007498 2.481076 5.181522 3.816875 2.877304 7.707748 4.949038 4.269698 6.569114 2.544859 0.000000 4.691746 2.098863 12.679469 2.645971 1.102816 3.335001 4.007232 2.692689 5.051815 2.193145 3.990935 4.063748 5.056934 5.380341 11.405935 8.837031 10.261097 11.307742 6.331548 8.961614 10.132746 7.685890 13.003500 13.868481 0.000000 4.401466 2.111029 10.943872 3.368484 1.102372 2.664765 4.436551 4.028624 5.738484 2.196534 2.690844 5.413927 6.132865 4.024298 9.687795 7.199287 8.517646 9.658062 4.758931 7.236574 8.538139 6.140949 11.244734 12.157077 1.765122 0.000000 4.867716 2.852503 14.384101 2.194261 2.801028 4.199544 3.456014 1.093481 3.963842 3.285183 5.314037 2.175001 3.451988 6.633450 13.066539 10.354748 12.009415 12.816357 7.806734 10.662952 11.555733 9.078962 14.817061 15.495981 2.170152 3.788188 0.000000 3.115156 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13.104512 13.968030 2.557868 3.116698 2.813994 6.294600 1.786583 1.786085 0.000000 3.833542 2.739521 9.073057 4.131935 2.683075 2.153268 4.679017 5.242993 6.082511 3.177234 1.095783 6.516084 6.872154 2.148490 7.777661 5.200791 6.682183 7.673972 2.729671 5.346002 6.532531 4.125541 9.493203 10.235107 3.682954 2.096722 5.328374 6.706665 2.718581 3.736863 4.081180 0.000000 5.691075 4.689136 16.271107 3.416390 5.147593 5.786472 3.886591 2.166072 3.446306 5.596248 7.122753 1.094179 2.176901 8.267033 14.915928 12.091936 13.982715 14.487098 9.588841 12.602896 13.154298 10.721805 16.841702 17.272986 4.587183 6.119483 2.492021 4.351963 6.375547 6.206392 4.900136 7.407380 0.000000 5.056731 5.319289 16.164631 3.909815 6.337113 5.928267 3.407752 3.449891 2.172166 6.925095 7.337797 2.180091 1.093931 8.160071 14.785651 11.896023 14.056803 14.129028 9.571515 12.667892 12.745481 10.466223 16.934150 16.993126 6.083956 7.216157 4.346548 2.511282 7.421920 7.785495 6.307592 7.952973 2.502815 0.000000 2.767597 4.119053 8.365547 4.933618 5.052262 2.738095 4.517117 6.343014 5.657743 5.682783 2.161659 7.192244 6.909457 1.101634 6.986453 4.098153 6.404097 6.316827 2.151310 5.058057 4.944338 2.663915 9.237422 9.172886 5.944222 4.797193 6.921506 5.765338 5.125457 6.537753 6.220405 3.118707 8.264015 7.824195 0.000000 9.770349 9.739880 2.713838 11.072700 9.589906 8.779805 11.261654 12.268851 12.584328 9.673414 7.373660 13.492997 13.641078 6.556128 2.203830 3.451399 1.092647 3.465438 5.143422 2.145687 3.913161 4.677392 2.526546 4.187050 10.502215 8.743861 12.341643 12.874215 8.873154 9.785691 10.629284 7.036391 14.426871 14.667959 7.181350 0.000000 9.762859 10.855404 2.718446 11.898007 11.299028 9.561172 11.548478 13.281612 12.614407 11.613290 8.397917 14.218935 13.920859 7.078049 2.204216 3.455273 3.467528 1.092315 5.945821 3.922224 2.147267 4.624250 4.191663 2.529576 12.259293 10.639010 13.702987 12.527371 10.766552 12.103130 12.386259 8.644976 15.280121 14.785017 7.037551 4.385359 0.000000 7.410632 7.300218 4.599188 8.629776 7.211001 6.343456 8.844199 9.831971 10.183742 7.373632 4.934630 11.050273 11.211854 4.198725 3.450147 2.198297 2.142014 3.925157 2.820265 1.095217 3.450731 2.791954 4.883497 5.914874 8.147903 6.401134 9.933573 10.524858 6.598430 7.593502 8.321771 4.611508 11.987640 12.247046 4.949832 2.442968 5.017399 0.000000 7.384346 8.712541 4.605526 9.646631 9.342789 7.367284 9.189472 11.050255 10.205276 9.758399 6.343271 11.907408 11.534097 4.954296 3.450263 2.187770 3.917435 2.150243 4.083866 3.445751 1.096855 2.682283 5.918890 4.894789 10.292206 8.792841 11.560727 10.084043 8.962524 10.387965 10.451421 6.796204 12.983205 12.371436 4.721385 5.010007 2.455470 4.364203 0.000000 5.300489 5.126509 6.565584 6.437776 5.179869 4.146765 6.661257 7.662889 8.015284 5.483468 2.737093 8.860363 9.018377 2.161580 5.273123 2.838060 4.189996 5.262092 1.097814 2.839460 4.252887 2.171105 7.032703 7.738027 6.149709 4.457219 7.824773 8.409581 4.765320 5.886571 6.392293 2.507841 9.810547 10.059037 3.116265 4.638255 6.282872 2.197617 4.752066 0.000000 5.089538 6.368422 6.233323 7.289036 7.077022 5.014053 6.874307 8.691936 7.953729 7.565968 4.056806 9.564979 9.247559 2.651486 4.879312 2.154553 4.625665 4.019143 2.133929 3.484396 2.627817 1.101161 7.279250 6.895710 8.017939 6.609144 9.211593 7.934300 6.840800 8.275549 8.222081 4.650532 10.636024 10.125880 2.372890 5.587380 4.675267 3.872578 2.358401 3.116667 0.000000 12.994388 13.254803 2.113444 14.546745 13.184473 12.207855 14.604105 15.791268 15.869061 13.261479 10.825885 16.969828 17.010983 9.844501 3.379865 6.191333 3.961846 4.571777 8.439172 5.352164 5.813108 7.615985 1.099383 2.567549 14.099188 12.339350 15.916367 16.036671 12.423641 13.376716 14.192675 10.592177 17.935889 18.001798 10.273452 3.614156 4.729444 5.982804 6.718146 8.128491 8.249432 0.000000 11.828455 11.902021 2.143936 13.225587 11.754454 10.919299 13.369961 14.433067 14.670560 11.917945 9.524345 15.646713 15.760664 8.638781 2.814164 5.216117 2.863671 4.177086 7.230970 4.182617 5.162369 6.572995 1.106002 3.287451 12.617072 10.851968 14.510487 14.908526 11.155815 11.989765 12.898413 9.217830 16.588136 16.774599 9.167762 2.321229 4.674929 4.657174 6.174468 6.813293 7.332099 1.784010 0.000000 11.832002 11.924380 2.145092 13.238108 11.786813 10.935472 13.374595 14.444822 14.669284 11.737844 9.542541 15.652333 15.760531 8.656919 2.826556 5.234278 2.881288 4.189679 7.249844 4.201468 5.178154 6.591271 1.106327 3.275903 12.729266 10.983614 14.525865 14.902283 10.868022 11.826473 12.649873 9.236069 16.593535 16.770761 9.185128 2.336904 4.684658 4.675865 6.189866 6.833031 7.349344 1.784644 1.797417 0.000000 11.799994 12.696285 2.143124 13.810985 12.993672 11.456431 13.555560 15.165770 14.664475 13.130867 10.215660 16.166316 15.941620 8.975844 2.808377 5.211652 4.173381 2.856900 7.731940 5.162373 4.176655 6.533445 3.286209 1.106031 13.985303 12.308554 15.509417 14.620232 12.217486 13.512546 13.923289 10.314038 17.208192 16.831508 9.063053 4.667736 2.321136 6.167461 4.664912 7.853778 6.756459 3.348175 4.164342 3.749551 0.000000 11.846840 12.723661 2.144649 13.848485 13.010594 11.489860 13.601483 15.203895 14.716763 13.336691 10.246274 16.211105 15.992712 9.006575 2.824011 5.237978 4.190462 2.878712 7.760680 5.184960 4.202328 6.562168 3.276743 1.106321 13.929672 12.236487 15.543297 14.677771 12.518072 13.698434 14.194790 10.343272 17.253097 16.886594 9.094952 4.680615 2.338058 6.189981 4.690594 7.880180 6.786324 3.321297 3.752229 4.153773 1.797034 0.000000 12.991453 13.666850 2.113996 14.857885 13.822842 12.487942 14.711638 16.181830 15.880295 13.987468 11.180160 17.253373 17.119762 10.017410 3.378873 6.192102 4.573285 3.959332 8.689779 5.817406 5.350179 7.600207 2.568254 1.099414 14.770353 13.040838 16.445160 15.903156 13.118029 14.257679 14.857213 11.151969 18.273579 18.047621 10.225387 4.725824 3.616921 6.712421 5.994069 8.645088 7.970927 2.116506 3.349328 3.320866 1.784833 1.785216 0.000000 C21H23N2S(1+) 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 0 0 0 0 0 0 0 0 0 312.3030999999998 AuxInfo=1/0/N:10,23,24,5,19,12,13,14,22,8,9,11,20,21,17,18,16,15,4,7,6,3,2,1/E:(2,3)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:47SNNC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2;s1s4;s4;s7;s5;s6;s8;s9s12;s11;s3;;s15;s15;s14;s16s17;s16s18;s16s19;s3;s3;s5;s5;s8;s9;s10;s10;s10;s11;s12;s13;s14;s17;s18;s20;s21;s19;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7774921 0.0546427 0.0513330 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= 18915 NPrTT= 94967 LenC2= 13445 LenP2D= 41099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.24D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 270 270 270 270 270 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1319.61146259923 -1318.80139445805 0.810068141181 -1319.43552869960 -0.634134241554 -1319.89900730056 -0.463478600961 -1319.99667487471 -0.097667574151 -1320.03978176281 -0.043106888103 -1320.04834804343 -0.008566280614 -1320.05273628094 -0.004388237513 -1320.05342347872 -0.000687197779 -1320.05351024094 -0.000086762215 -1320.05351689228 -0.000006651348 -1320.05361873011 -0.000101837828 -1320.05362356725 -0.000004837134 -1320.05362083432 0.000002732927 -1320.05362411116 -0.000003276844 -1320.05362434916 -0.000000237996 -1320.05362435869 -0.000000009535 -1320.05362435914 -0.000000000450 -1320.05362435927 -0.000000000124 -1320.05362435921 0.000000000056 -1320.05362436 20 1.314186110665e+03 -6.829406330426e+03 2.313237346920e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523328 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= 590000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 1.36D+04 1.15D+02. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 3.53D+03 1.11D+01. 141 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.17D+01 3.72D-01. 141 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 4.01D-03 6.30D-03. 94 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 5.61D-07 4.58D-05. 12 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 4.12D-11 4.50D-07. 2 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 4.46D-15 6.41D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 672 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 490.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1109.417 -7.424 245.755 -3.545 -8.863 116.055 3087.761 5.164 504.432 -27.893 -31.988 179.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5147.900S Thu Jul 6 23:27:32 2017 -88.23755 -14.18860 -14.14294 -10.10549 -10.07149 -10.05942 -10.05912 -10.05619 -10.03317 -10.02549 -10.02517 -10.02441 -10.02410 -10.02181 -10.02119 -10.01482 -10.01322 -10.01265 -10.01178 -10.01166 -10.01010 -10.00651 -10.00369 -9.99666 -7.83900 -5.86142 -5.85676 -5.84918 -1.03955 -0.97995 -0.89959 -0.88129 -0.87671 -0.84934 -0.82178 -0.80725 -0.79324 -0.78608 -0.77960 -0.75922 -0.75730 -0.72471 -0.70249 -0.69236 -0.66397 -0.65473 -0.65151 -0.62909 -0.61509 -0.60785 -0.58229 -0.57928 -0.57189 -0.55057 -0.54287 -0.52962 -0.52509 -0.51854 -0.51697 -0.51207 -0.50359 -0.50025 -0.49315 -0.48809 -0.48034 -0.47775 -0.46269 -0.46164 -0.45912 -0.45636 -0.45006 -0.43971 -0.43901 -0.43600 -0.43167 -0.42891 -0.42829 -0.42443 -0.41976 -0.41263 -0.40123 -0.39350 -0.38211 -0.37229 -0.34274 -0.33064 -0.32254 -0.30750 -0.26939 -0.21964 -0.15472 -0.14581 -0.13609 -0.13227 -0.13014 -0.09336 -0.07938 -0.06699 -0.03365 -0.02692 -0.01341 -0.01114 -0.00920 -0.00572 0.00244 0.00445 0.00616 0.01007 0.01224 0.01770 0.02814 0.03028 0.03940 0.03986 0.04135 0.04565 0.04778 0.05208 0.05716 0.06144 0.06689 0.07310 0.07625 0.08546 0.08936 0.09478 0.09976 0.10763 0.11431 0.12202 0.12314 0.12670 0.13407 0.13956 0.14077 0.14600 0.15035 0.15857 0.16330 0.16624 0.17102 0.17310 0.17891 0.18725 0.18992 0.19181 0.19974 0.20240 0.20829 0.21628 0.21824 0.22207 0.23198 0.23720 0.24051 0.24266 0.24373 0.24915 0.25090 0.25337 0.25666 0.26078 0.26509 0.26780 0.27301 0.27662 0.27933 0.28075 0.28553 0.29106 0.29684 0.29780 0.30289 0.31038 0.31597 0.32183 0.32518 0.32633 0.33096 0.33472 0.33660 0.34103 0.34789 0.35175 0.36617 0.37120 0.37679 0.38754 0.39746 0.40252 0.40895 0.41284 0.41623 0.42551 0.45020 0.45427 0.46397 0.48795 0.49057 0.49795 0.50194 0.51037 0.51914 0.52654 0.53136 0.55351 0.56214 0.57130 0.57481 0.58381 0.59126 0.62372 0.63334 0.65822 0.66302 0.67126 0.71412 0.74733 0.75744 0.77127 0.80368 0.81471 0.81775 0.82137 0.83452 0.84291 0.85573 0.87033 0.87152 0.88301 0.88872 0.90904 0.92106 0.92874 0.93774 0.94220 0.95078 0.96455 0.96707 0.97877 0.98382 1.00154 1.00308 1.00981 1.01240 1.02568 1.03029 1.03759 1.05290 1.05923 1.07339 1.09693 1.13319 1.16445 1.18272 1.19279 1.20649 1.21697 1.24359 1.26779 1.28635 1.36058 1.36629 1.37366 1.45550 1.46709 4.97755 5.01731 5.14965 7.44548 22.16677 22.22644 22.31870 22.38898 22.40863 22.43057 22.43493 22.44416 22.46564 22.46660 22.47692 22.50230 22.51365 22.54270 22.56203 22.56896 22.64898 22.65287 22.66515 22.66891 22.69115 31.41258 31.43590 191.72822 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 39 40 41 42 43 44 45 46 47 S N N C C C C C C 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 H H H H H H H H H 0.284275 -0.201679 -0.134603 0.611065 -0.394636 -0.006864 -0.359813 -0.339506 -0.270933 -0.646910 -0.251104 -0.213683 -0.229680 -0.149395 0.406989 0.529429 -0.336488 -0.349532 -0.214126 -0.390493 -0.397523 -0.312533 -0.640710 -0.639032 0.246463 0.241666 0.255094 0.262429 0.237682 0.244810 0.243145 0.247867 0.251865 0.255477 0.225764 0.254280 0.257412 0.229979 0.241020 0.230019 0.234316 0.238287 0.252641 0.252477 0.253674 0.253741 0.237377 1.00000 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 N N C C C C C C C C C C C C C C C C C C C C C 0.284275 -0.201679 -0.134603 0.611065 0.093493 -0.006864 -0.359813 -0.084412 -0.008504 0.078727 -0.003237 0.038182 0.025797 0.076369 0.406989 0.529429 -0.082208 -0.092120 0.015893 -0.160514 -0.156503 -0.078216 0.102694 0.105761 1.00000 -1.24834692e+00 9.17889955e-01 -6.84551331e-02 1.10941676e+03 -7.42425135e+00 2.45755221e+02 -3.54538058e+00 -8.86295329e+00 1.16054608e+02 -5.0407 -0.0020 -0.0017 0.0010 1.0161 3.3962 20.1968 23.3070 25.9133 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8750 23.2414 25.8427 48.0107 67.1407 70.4944 84.0687 86.4336 102.6972 132.5422 151.8895 162.1791 173.2780 182.9270 204.4474 207.6350 210.7245 240.0187 270.4375 286.0262 313.2177 323.9603 352.9918 395.3671 401.4252 409.5715 435.0371 437.0641 451.8829 454.2715 490.6124 494.4091 519.8967 528.3643 530.9980 551.7108 601.6681 611.8378 628.9381 676.8305 685.2824 718.6680 722.3763 744.9010 760.7133 773.0312 803.7278 818.8807 825.6861 835.4217 846.2034 855.2593 898.2214 909.5190 932.0431 933.5722 946.8867 964.4472 972.1800 985.4123 993.3638 995.2199 1024.6592 1028.6112 1048.7530 1051.6255 1088.2303 1092.3814 1114.7956 1132.5824 1136.0038 1140.8753 1164.5301 1182.2930 1202.4297 1213.5921 1220.8641 1236.8747 1239.8818 1257.9118 1267.6326 1278.2018 1300.5150 1304.5333 1311.1028 1334.5902 1346.7076 1353.4577 1379.9175 1388.5418 1400.2812 1403.5940 1432.4926 1443.7397 1453.1176 1455.2392 1468.0211 1468.7545 1471.5442 1475.6068 1483.0950 1484.0308 1491.9063 1500.9236 1509.3576 1527.9485 1540.7330 1577.3095 1593.5424 1596.9153 1608.0326 1640.9126 2973.9422 2978.9265 3000.0663 3040.2502 3052.4816 3055.0406 3082.8209 3084.3811 3086.1690 3101.6901 3109.4177 3116.5497 3120.6355 3131.2870 3132.6556 3137.3802 3144.3895 3152.8999 3161.6276 3171.5380 3178.8760 3182.5403 3185.0439 4.5459 3.7971 4.8258 5.4165 1.9796 2.8648 3.7355 5.5648 4.3101 1.2026 2.5571 4.2609 1.5083 3.5715 1.1901 2.5409 2.4636 4.0212 3.7014 3.8904 3.0180 3.7669 3.7050 4.1445 3.0870 4.2019 3.0541 3.3872 4.2827 3.8922 5.6877 4.8007 2.7098 4.1213 3.3010 4.1687 5.3275 4.4391 6.5783 4.7423 5.8479 4.9420 3.3114 3.4547 1.3815 1.7557 1.2871 1.6533 1.9212 1.6876 4.0198 1.3606 1.8587 1.3560 2.8923 2.7968 1.3698 1.3277 1.3405 2.9819 1.3363 1.1984 3.0423 4.7141 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