Gaussian 09 GINC-KIMIK2065 CBGUSER 000223626 EM64L-G09RevD.01 3-Dec-2017 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 254.17609999999985 0 1 AuxInfo=1/0/N:19,16,12,20,10,17,18,14,15,8,11,5,6,7,9,13,4,1,2,3/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,11.3,15.3,16.3,18.1,20.1/rA:41O1OO1NCCCCC3CC3CC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s1s4s6;s8;s6;s10;s2s3s7;s11;s11;s12;s14;s15;s16;s17s18;s5;s6;s7;s8;s8;s4;s10;s10;s12;s12;s14;s15;s16;s16;s17;s18;s2;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8161.inp" -scrdir="/scratch/" chk=000223626.chk nprocshared=4 mem=3GB #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 000223626 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 2 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 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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 12 12 12 14 14 15 15 16 16 16 17 17 18 18 19 19 19 20 9 13 37 13 7 9 26 6 7 8 21 9 11 22 13 23 10 24 25 12 27 28 14 15 16 29 30 17 31 18 32 19 33 34 20 35 20 36 38 39 40 41 1.2074 1.3736 0.9961 1.2051 1.4704 1.4076 1.0111 1.5569 1.5639 1.5329 1.12 1.5335 1.5078 1.1207 1.5326 1.1236 1.5346 1.1104 1.1078 1.5345 1.1084 1.107 1.4029 1.4031 1.5353 1.1071 1.1073 1.398 1.0883 1.3967 1.0938 1.5267 1.1079 1.1077 1.3979 1.0888 1.3989 1.0894 1.096 1.0961 1.0961 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 7 9 6 6 6 7 7 8 5 5 5 9 9 11 4 4 4 5 5 13 5 5 5 10 10 24 1 1 4 8 8 8 12 12 27 6 6 14 10 10 10 16 16 29 2 2 3 11 11 17 11 11 18 12 12 12 19 19 33 14 14 20 15 15 20 16 16 16 38 38 39 17 17 18 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 37 9 26 26 7 8 21 8 21 21 9 11 22 11 22 22 5 13 23 13 23 23 10 24 25 24 25 25 4 6 6 12 27 28 27 28 28 14 15 15 16 29 30 29 30 30 3 7 7 17 31 31 18 32 32 19 33 34 33 34 34 20 35 35 20 36 36 38 39 40 39 40 40 18 41 41 113.1594 113.9443 121.2575 124.7917 105.6438 111.9215 109.2848 111.6174 109.5441 108.7695 106.394 113.1826 109.9789 110.7827 106.6962 109.5715 105.6431 108.79 110.857 110.9231 112.0069 108.5706 112.1384 109.0228 110.6051 109.1843 110.1648 105.4933 122.3031 129.4182 108.2181 111.2237 109.8857 110.4252 109.7246 109.6701 105.7666 119.3511 120.9204 119.7273 111.4081 110.1049 110.0361 109.7365 109.6935 105.7039 120.4859 108.7403 130.7736 120.0054 120.3912 119.601 119.9794 120.421 119.5992 111.6371 109.9003 109.9448 109.6763 109.6845 105.8327 120.2146 119.776 120.0089 120.2731 119.6873 120.0395 111.7043 111.1574 111.6811 107.3501 107.3793 107.3293 119.7997 120.1169 120.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 D115 D116 D117 37 37 9 9 9 26 26 26 7 7 26 26 7 7 7 8 8 8 21 21 21 6 6 6 8 8 8 21 21 21 6 6 6 7 7 7 21 21 21 5 5 11 11 22 22 5 5 9 9 22 22 4 4 5 5 23 23 5 5 5 24 24 24 25 25 25 8 8 8 27 27 27 28 28 28 6 6 15 15 6 6 14 14 10 10 10 29 29 29 30 30 30 11 11 31 31 11 11 32 32 12 12 12 33 33 33 34 34 34 14 14 35 35 15 15 36 36 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 13 13 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 3 7 5 13 23 5 13 23 1 6 1 6 9 11 22 9 11 22 9 11 22 4 13 23 4 13 23 4 13 23 10 24 25 10 24 25 10 24 25 1 4 1 4 1 4 14 15 14 15 14 15 2 3 2 3 2 3 12 27 28 12 27 28 12 27 28 16 29 30 16 29 30 16 29 30 17 31 17 31 18 32 18 32 19 33 34 19 33 34 19 33 34 20 35 20 35 20 36 20 36 38 39 40 38 39 40 38 39 40 18 41 18 41 17 41 17 41 1.3166 -178.8105 -3.4733 115.6702 -125.0141 175.6441 -65.2124 54.1033 178.8628 1.4488 -0.2185 -177.6325 -3.192 118.7014 -118.3811 118.4822 -119.6243 3.2931 -120.9692 0.9242 123.8417 3.9596 -113.761 124.7542 -117.9107 124.3687 2.8839 121.5626 3.842 -117.6428 171.4232 50.3908 -65.1717 -70.4036 168.564 53.0015 50.5753 -70.457 173.9805 -175.9403 1.2301 60.6541 -122.1754 -58.5485 118.622 127.2473 -53.1665 -113.3511 66.2351 4.1046 -176.3092 93.2042 -86.9405 -151.0098 28.8455 -27.5292 152.3261 -179.8434 -58.1426 58.1551 -58.9041 62.7967 179.0944 56.5045 178.2054 -65.4969 179.9366 -58.0735 58.0488 58.1419 -179.8681 -63.7459 -57.6248 64.3651 -179.5126 179.8477 0.4215 0.2565 -179.1697 -179.8289 0.4076 -0.2442 179.9923 179.9971 -58.0765 58.0295 57.7944 179.7208 -64.1733 -57.9168 64.0096 -179.8845 -0.0916 -179.8492 179.3391 -0.4184 0.067 179.9473 179.8325 -0.2872 -60.129 179.9894 60.1498 177.8155 57.9339 -61.9057 61.9885 -57.8931 -177.7327 -0.0863 -179.8776 179.6707 -0.1206 0.0987 179.8901 -179.7812 0.0102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11537 LenP2D= 36625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.76D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00196 0.00235 0.00267 0.00302 0.00320 0.00384 0.00412 0.00587 0.01061 0.01603 0.02041 0.02049 0.02079 0.02091 0.02108 0.02114 0.02117 0.02121 0.02210 0.02265 0.03202 0.03360 0.03425 0.03471 0.03488 0.03815 0.04057 0.04396 0.04698 0.04776 0.04779 0.04805 0.04828 0.04977 0.05385 0.05489 0.05535 0.05567 0.06372 0.06760 0.08355 0.08392 0.08399 0.08610 0.10981 0.12172 0.12244 0.12260 0.12522 0.13088 0.14892 0.15488 0.15769 0.15981 0.16000 0.16000 0.16002 0.16007 0.16017 0.16055 0.16100 0.18130 0.20006 0.21704 0.21902 0.21962 0.21998 0.22127 0.22728 0.23367 0.23721 0.24419 0.24809 0.25411 0.26493 0.26854 0.27852 0.28950 0.29010 0.29108 0.29338 0.29673 0.30398 0.31410 0.31502 0.31571 0.32402 0.32586 0.32794 0.32826 0.32841 0.32865 0.32903 0.32942 0.33588 0.34096 0.34124 0.34267 0.34373 0.34890 0.34955 0.34976 0.35049 0.35202 0.39895 0.41678 0.41888 0.44804 0.45710 0.45804 0.45927 0.46454 0.48217 0.48430 0.84585 1.00485 RFO step: Lambda=-8.98300920D-09. 1 2 3 0.00133680 0.00000107 0.00000000 0.00000067 0.00000008 0.00000008 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 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 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 D112 D113 D114 D115 D116 D117 2.37543 2.65265 1.88205 2.35480 2.78485 2.63121 1.93033 2.95774 2.94756 2.91474 2.09173 2.92939 2.87219 2.09834 2.89890 2.09784 2.92206 2.09524 2.10002 2.91963 2.09440 2.09911 2.67640 2.68153 2.92129 2.09861 2.09783 2.67137 2.07371 2.66597 2.07335 2.91743 2.09559 2.09635 2.67008 2.07088 2.67422 2.07088 2.09104 2.08908 2.09082 2.07067 1.91652 2.00893 2.13932 2.13070 1.82708 1.97601 1.89440 1.98867 1.87385 1.89895 1.82641 1.99557 1.89694 2.00242 1.84286 1.89152 1.81039 1.91168 1.93818 1.98154 1.94630 1.87620 1.99891 1.88464 1.90755 1.90025 1.90968 1.85745 2.18227 2.23372 1.86641 1.96631 1.90927 1.91979 1.91505 1.89871 1.85115 2.10384 2.10740 2.07168 1.97526 1.91204 1.90645 1.90613 1.90591 1.85413 2.13807 1.91111 2.23370 2.10885 2.08478 2.08952 2.10583 2.08954 2.08769 1.97123 1.90448 1.90512 1.91303 1.91196 1.85433 2.09503 2.09253 2.09562 2.09835 2.09169 2.09313 1.93777 1.94615 1.93730 1.88118 1.87791 1.88071 2.08662 2.09862 2.09792 0.01622 -3.10064 0.21495 2.33585 -1.87775 -3.02363 -0.90273 1.16686 3.12889 0.02704 0.08375 -3.01810 0.37661 2.58190 -1.58570 2.55257 -1.52533 0.59026 -1.62026 0.58503 2.70062 -0.35726 -2.43071 1.72991 -2.52516 1.68457 -0.43799 1.65400 -0.41946 -2.54202 3.10635 0.98636 -1.02736 -1.09135 3.07185 1.05813 0.99857 -1.12142 -3.13514 2.92569 -0.25719 0.72467 -2.45821 -1.35689 1.74342 1.90366 -1.21293 -2.26907 0.89752 -0.21492 2.95168 1.17957 -1.93556 -3.08929 0.07876 -0.92806 2.23999 -3.06256 -0.92761 1.09907 -0.95115 1.18380 -3.07270 1.07229 -3.07594 -1.04926 -3.11950 -0.98788 1.03639 1.03199 -3.11957 -1.09530 -0.98603 1.14559 -3.11332 -3.11136 0.03914 0.00574 -3.12695 3.11315 -0.04568 -0.00389 3.12047 -3.13147 -0.99920 1.02035 1.01679 -3.13413 -1.11457 -1.00388 1.12839 -3.13524 -0.00233 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-0.00020 0.00005 -0.00002 0.00008 0.00001 -0.00007 0.00000 -0.00008 -0.00001 2.37545 2.65266 1.88206 2.35480 2.78485 2.63122 1.93033 2.95761 2.94757 2.91478 2.09173 2.92942 2.87225 2.09836 2.89892 2.09782 2.92201 2.09525 2.10002 2.91964 2.09441 2.09911 2.67641 2.68152 2.92129 2.09860 2.09783 2.67134 2.07371 2.66600 2.07334 2.91743 2.09559 2.09635 2.67010 2.07087 2.67419 2.07088 2.09104 2.08908 2.09082 2.07068 1.91654 2.00893 2.13934 2.13065 1.82713 1.97599 1.89447 1.98868 1.87378 1.89892 1.82645 1.99581 1.89692 2.00227 1.84276 1.89149 1.81038 1.91164 1.93821 1.98145 1.94634 1.87624 1.99895 1.88458 1.90752 1.90032 1.90966 1.85746 2.18226 2.23374 1.86640 1.96632 1.90928 1.91980 1.91501 1.89872 1.85116 2.10378 2.10746 2.07168 1.97528 1.91203 1.90647 1.90612 1.90589 1.85411 2.13811 1.91111 2.23365 2.10885 2.08474 2.08956 2.10582 2.08960 2.08764 1.97124 1.90446 1.90514 1.91303 1.91196 1.85433 2.09503 2.09255 2.09559 2.09834 2.09168 2.09314 1.93778 1.94615 1.93731 1.88117 1.87790 1.88070 2.08663 2.09862 2.09791 0.01623 -3.10056 0.21502 2.33581 -1.87774 -3.02383 -0.90305 1.16659 3.12865 0.02681 0.08379 -3.01805 0.37641 2.58170 -1.58579 2.55239 -1.52550 0.59019 -1.62043 0.58486 2.70055 -0.35717 -2.43054 1.73005 -2.52509 1.68473 -0.43786 1.65415 -0.41922 -2.54181 3.10632 0.98627 -1.02741 -1.09132 3.07181 1.05813 0.99849 -1.12157 -3.13524 2.92596 -0.25693 0.72469 -2.45820 -1.35667 1.74363 1.90584 -1.21109 -2.26676 0.89950 -0.21285 2.95341 1.18109 -1.93398 -3.08785 0.08027 -0.92660 2.24152 -3.06307 -0.92816 1.09854 -0.95167 1.18324 -3.07325 1.07181 -3.07646 -1.04977 -3.12005 -0.98841 1.03584 1.03145 -3.12010 -1.09584 -0.98655 1.14508 -3.11385 -3.11175 0.03871 0.00567 -3.12705 3.11353 -0.04517 -0.00385 3.12064 -3.13169 -0.99943 1.02012 1.01656 -3.13436 -1.11481 -1.00406 1.12820 -3.13544 -0.00231 -3.13862 3.13038 -0.00592 -0.00134 3.13354 -3.12585 0.00904 -1.04275 -3.14079 1.04527 3.11299 1.01495 -1.08218 1.08479 -1.01325 -3.11038 -0.00295 -3.13725 3.13335 -0.00095 0.00476 3.13906 -3.13011 0.00418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.007740 0.001337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.751599e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 12 12 12 14 14 15 15 16 16 16 17 17 18 18 19 19 19 20 9 13 37 13 7 9 26 6 7 8 21 9 11 22 13 23 10 24 25 12 27 28 14 15 16 29 30 17 31 18 32 19 33 34 20 35 20 36 38 39 40 41 1.257 1.4037 0.9959 1.2461 1.4737 1.3924 1.0215 1.5652 1.5598 1.5424 1.1069 1.5502 1.5199 1.1104 1.534 1.1101 1.5463 1.1088 1.1113 1.545 1.1083 1.1108 1.4163 1.419 1.5459 1.1105 1.1101 1.4136 1.0974 1.4108 1.0972 1.5438 1.1089 1.1093 1.4129 1.0959 1.4151 1.0959 1.1065 1.1055 1.1064 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 7 7 9 6 6 6 7 7 8 5 5 5 9 9 11 4 4 4 5 5 13 5 5 5 10 10 24 1 1 4 8 8 8 12 12 27 6 6 14 10 10 10 16 16 29 2 2 3 11 11 17 11 11 18 12 12 12 19 19 33 14 14 20 15 15 20 16 16 16 38 38 39 17 17 18 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 37 9 26 26 7 8 21 8 21 21 9 11 22 11 22 22 5 13 23 13 23 23 10 24 25 24 25 25 4 6 6 12 27 28 27 28 28 14 15 15 16 29 30 29 30 30 3 7 7 17 31 31 18 32 32 19 33 34 33 34 34 20 35 35 20 36 36 38 39 40 39 40 40 18 41 41 109.8085 115.1034 122.5739 122.0799 104.6842 113.217 108.5409 113.9425 107.364 108.8018 104.6453 114.3378 108.6865 114.7302 105.5883 108.3763 103.7277 109.531 111.0494 113.5336 111.5147 107.4981 114.5293 107.9821 109.2947 108.8762 109.4164 106.4239 125.0351 127.9827 106.9372 112.6615 109.3932 109.9956 109.7243 108.7881 106.0633 120.5414 120.7451 118.6984 113.1741 109.5519 109.2314 109.213 109.2004 106.234 122.5027 109.4984 127.9813 120.8284 119.449 119.7207 120.655 119.722 119.6156 112.9432 109.1184 109.1553 109.6087 109.5475 106.2455 120.0362 119.893 120.0701 120.2265 119.8448 119.9276 111.026 111.5059 110.9994 107.7837 107.5965 107.7568 119.5544 120.2421 120.2021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 D112 D113 D114 D115 D116 37 37 9 9 9 26 26 26 7 7 26 26 7 7 7 8 8 8 21 21 21 6 6 6 8 8 8 21 21 21 6 6 6 7 7 7 21 21 21 5 5 11 11 22 22 5 5 9 9 22 22 4 4 5 5 23 23 5 5 5 24 24 24 25 25 25 8 8 8 27 27 27 28 28 28 6 6 15 15 6 6 14 14 10 10 10 29 29 29 30 30 30 11 11 31 31 11 11 32 32 12 12 12 33 33 33 34 34 34 14 14 35 35 15 15 36 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 13 13 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 3 7 5 13 23 5 13 23 1 6 1 6 9 11 22 9 11 22 9 11 22 4 13 23 4 13 23 4 13 23 10 24 25 10 24 25 10 24 25 1 4 1 4 1 4 14 15 14 15 14 15 2 3 2 3 2 3 12 27 28 12 27 28 12 27 28 16 29 30 16 29 30 16 29 30 17 31 17 31 18 32 18 32 19 33 34 19 33 34 19 33 34 20 35 20 35 20 36 20 36 38 39 40 38 39 40 38 39 40 18 41 18 41 17 41 17 0.9296 -177.6536 12.3156 133.8343 -107.5873 -173.2411 -51.7224 66.856 179.272 1.5491 4.7983 -172.9245 21.5782 147.932 -90.8538 146.2516 -87.3947 33.8195 -92.8338 33.5199 154.7341 -20.4693 -139.2697 99.1163 -144.6809 96.5188 -25.0952 94.7671 -24.0332 -145.6472 177.981 56.5145 -58.8632 -62.5296 176.0039 60.6262 57.214 -64.2525 -179.6301 167.6296 -14.736 41.5203 -140.8453 -77.744 99.8904 109.0715 -69.4959 -130.0083 51.4242 -12.3138 169.1188 67.5846 -110.8994 -177.0032 4.5128 -53.1741 128.3419 -175.4719 -53.148 62.9721 -54.497 67.827 -176.0529 61.4378 -176.2383 -60.1182 -178.7343 -56.6011 59.381 59.1284 -178.7384 -62.7563 -56.4954 65.6377 -178.3801 -178.2676 2.2424 0.3288 -179.1613 178.3703 -2.6171 -0.2231 178.7895 -179.4199 -57.25 58.462 58.2578 -179.5723 -63.8603 -57.5178 64.652 -179.6359 -0.1333 -179.8287 179.3554 -0.34 -0.0779 179.537 -179.0916 0.5234 -59.7322 -179.9411 59.9022 178.3733 58.1644 -61.9923 62.1655 -58.0434 -178.2001 -0.172 -179.75 179.5228 -0.0551 0.2768 179.8549 -179.3378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 AuxInfo=1/0/N:19,16,12,20,10,17,18,14,15,8,11,5,6,7,9,13,4,1,2,3/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,11.3,15.3,16.3,18.1,20.1/rA:41O1OO1NCCCCC3CC3CC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s1s4s6;s8;s6;s10;s2s3s7;s11;s11;s12;s14;s15;s16;s17s18;s5;s6;s7;s8;s8;s4;s10;s10;s12;s12;s14;s15;s16;s16;s17;s18;s2;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.344455 0.000000 4.884356 2.240168 0.000000 2.292486 3.134074 3.230646 0.000000 3.658619 3.682832 2.985811 2.418258 0.000000 2.482071 4.717142 3.804627 2.383829 1.556922 0.000000 3.551009 2.363967 2.492699 1.470358 1.563937 2.486581 0.000000 4.664110 4.528347 4.255010 3.507310 1.532944 2.560465 2.561693 0.000000 1.207369 4.399682 3.905272 1.407601 2.474541 1.533500 2.413140 3.570176 0.000000 6.004902 4.402801 4.383308 4.452314 2.545152 3.926361 3.157570 1.534567 4.846318 0.000000 3.099447 5.480516 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8.798714 2.419684 0.000000 9.619405 7.619667 8.033122 8.116765 6.399819 7.619915 6.879784 5.065812 8.543405 3.895748 8.523794 2.533126 7.465239 9.062327 9.109657 1.526741 10.085455 10.127006 0.000000 5.297843 7.545462 5.536956 6.012799 5.135830 4.310739 6.113374 6.162235 5.064301 7.117558 2.803030 8.280169 6.198956 2.423951 2.424371 9.365355 1.397942 1.398895 10.581288 0.000000 4.378029 3.767954 2.510022 3.183701 1.120015 2.197782 2.207326 2.170076 3.232707 2.709129 2.541833 4.151561 2.515586 3.671550 2.665855 5.130027 4.590149 3.834748 6.524963 4.659173 0.000000 2.802338 5.577496 4.859237 3.095926 2.207366 1.120748 3.234586 2.540056 2.143649 4.059202 2.159100 4.935670 4.477887 2.577552 3.447166 6.389582 3.973857 4.583034 7.424091 4.795272 2.966856 0.000000 4.264776 2.409662 3.295148 2.144994 2.241757 3.301049 1.123648 2.579120 3.204607 2.870788 4.554750 4.041806 2.169903 5.755835 4.869611 4.937721 6.953615 6.240737 6.232564 7.162686 2.964406 3.789536 0.000000 4.991876 5.543287 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1.17433 0.81404 0.73043 0.62737 0.88970 0.90300 0.81195 0.12649 0.08702 0.05759 1.17429 0.81412 0.72341 0.64961 0.86535 0.90742 0.89136 0.07433 0.22534 0.16776 1.17455 0.81395 0.79477 0.22336 0.80745 0.87946 0.80694 0.10728 0.13430 0.12524 1.17427 0.81418 0.72264 0.62315 0.87353 0.90493 0.88769 0.06172 0.17088 0.14612 1.17436 0.81389 0.75700 0.36963 0.84568 0.88944 0.86704 -0.02226 -0.14302 -0.10661 1.17429 0.81422 0.72488 0.60937 0.86848 0.90379 0.88884 0.05000 0.17834 0.14664 1.17462 0.81387 0.81403 0.21047 0.76519 0.79218 0.90028 0.13548 0.09108 0.12363 1.17436 0.81401 0.75271 0.54359 0.85934 0.88997 0.88126 0.17870 0.15306 0.21856 1.17433 0.81393 0.75185 0.55413 0.85698 0.91387 0.86801 0.13054 0.22276 0.10047 1.17428 0.81427 0.72453 0.60124 0.86591 0.90570 0.88959 0.05732 0.17263 0.15706 1.17438 0.81411 0.75549 0.51296 0.85128 0.90251 0.86891 0.11199 0.17549 0.06172 1.17438 0.81409 0.75511 0.52266 0.85328 0.88820 0.88112 0.12508 0.04972 0.19441 1.17422 0.81434 0.72625 0.67397 0.89045 0.91159 0.91765 0.16731 0.21155 0.22209 1.17439 0.81414 0.75509 0.52333 0.86210 0.88867 0.87099 0.19069 0.06816 0.10495 0.50826 0.21734 0.50728 0.24311 0.50648 0.22651 0.51274 0.26770 0.51434 0.26857 0.49313 0.18866 0.51386 0.28221 0.51673 0.28498 0.51479 0.29074 0.51438 0.29041 0.52069 0.24487 0.51252 0.20619 0.51471 0.28543 0.51497 0.28707 0.51996 0.25270 0.51938 0.25120 0.47023 0.15122 0.51503 0.27095 0.51532 0.26431 0.51490 0.27037 0.51975 0.24975 4.0473 -0.7034 1.9083 4.5296 -124.1671 -104.6588 -125.7155 -6.3379 -8.7412 -7.6553 -5.9867 13.5217 -7.5350 -6.3379 -8.7412 -7.6553 -63.4826 -60.1743 25.9490 -36.2676 21.7775 40.2121 4.3330 -5.6480 12.6964 4.3880 -6600.2199 -1888.3546 -1161.3186 -54.4260 -310.7944 22.2579 -132.7127 -243.5096 -65.3212 -1409.9122 -1290.3848 -464.9726 -1.2639 -24.4144 -34.2359 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 0 254.17609999999985 AuxInfo=1/0/N:19,16,12,20,10,17,18,14,15,8,11,5,6,7,9,13,4,1,2,3/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,11.3,15.3,16.3,18.1,20.1/rA:41O1OO1NCCCCC3CC3CC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s1s4s6;s8;s6;s10;s2s3s7;s11;s11;s12;s14;s15;s16;s17s18;s5;s6;s7;s8;s8;s4;s10;s10;s12;s12;s14;s15;s16;s16;s17;s18;s2;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.192819 0.000000 5.376708 2.324446 0.000000 2.351251 2.916262 3.416286 0.000000 3.688022 3.803668 2.959269 2.386548 0.000000 2.526175 4.784365 4.248109 2.366289 1.565166 0.000000 3.618055 2.400249 2.501764 1.473678 1.559782 2.473939 0.000000 4.979394 4.641367 3.759271 3.709237 1.542415 2.594641 2.600891 0.000000 1.257024 4.269593 4.308512 1.392376 2.465695 1.550168 2.418987 3.791325 0.000000 6.239525 4.517710 3.447555 4.572920 2.598146 3.992504 3.177816 1.546286 4.996497 0.000000 3.098158 5.988612 5.006073 3.639830 2.592412 1.519900 3.798405 3.403864 2.585428 4.752703 0.000000 7.529604 5.902869 4.912175 5.990946 3.966025 5.164181 4.623399 2.572730 6.316500 1.545002 5.790491 0.000000 4.670922 1.403725 1.246109 2.456939 2.587851 3.754698 1.534033 3.499381 3.584302 3.457672 4.826845 4.954208 0.000000 4.097744 7.235510 6.229501 4.863136 3.602699 2.550238 4.930753 3.913968 3.744307 5.313411 1.416287 6.036752 6.060146 0.000000 3.438084 6.152073 4.903731 4.045604 3.264470 2.555152 4.313112 4.305800 3.114897 5.408674 1.419002 6.562462 4.973260 2.439173 0.000000 8.805346 6.353109 5.353118 7.050395 5.177235 6.525274 5.600427 3.958286 7.561776 2.580030 7.163530 1.545878 5.563731 7.491932 7.788038 0.000000 5.115011 8.399946 7.168096 6.084251 4.801709 3.853533 6.179280 5.084020 4.928608 6.350975 2.460943 6.975038 7.168504 1.413627 2.822306 8.365921 0.000000 4.598225 7.482434 6.047317 5.448129 4.550252 3.853264 5.694693 5.390081 4.464314 6.429630 2.458706 7.434596 6.272253 2.818559 1.410771 8.631948 2.443673 0.000000 10.093881 7.841192 6.893943 8.445267 6.510309 7.738819 7.020271 5.148300 8.872098 3.958644 8.294062 2.575623 7.084750 8.417346 8.998615 1.543836 9.207234 9.742109 0.000000 5.328348 8.511180 7.092455 6.331823 5.192442 4.366270 6.503641 5.723411 5.224674 6.850640 2.846684 7.622910 7.262709 2.448328 2.450098 8.900624 1.412943 1.415138 9.840881 0.000000 4.094411 3.948043 2.476917 2.904100 1.106898 2.185581 2.165334 2.169050 2.972912 2.817402 2.658070 4.227573 2.577468 3.776877 2.854706 5.280206 4.740961 4.041165 6.662972 4.852002 0.000000 2.924276 5.327275 5.053321 2.913565 2.190058 1.110392 2.965739 2.652158 2.135671 4.163743 2.146432 5.107142 4.422387 2.606345 3.443518 6.559312 4.016184 4.601491 7.639661 4.834228 3.061102 0.000000 4.225599 2.578953 3.212081 2.139932 2.221571 3.072684 1.110131 2.672045 3.085383 3.115483 4.516965 4.364741 2.147028 5.467818 5.242500 5.310296 6.798320 6.615220 6.649390 7.294816 3.043299 3.188844 0.000000 5.310172 5.644509 4.491992 4.456230 2.159699 2.786744 3.533088 1.108753 4.232839 2.174780 3.101160 2.765384 4.413701 3.282353 4.034949 4.223956 4.300050 4.898256 5.228586 5.013389 2.504833 2.804003 3.728667 0.000000 5.026142 4.908534 4.516905 3.828621 2.178702 2.827143 2.851380 1.111285 3.903377 2.183674 3.849456 2.829721 3.993268 4.192567 4.964523 4.257524 5.473598 6.084040 5.291097 6.303391 3.087474 2.455244 2.534753 1.777932 0.000000 2.662732 2.745237 3.820601 1.021486 3.370102 3.345289 2.199108 4.642288 2.119648 5.375506 4.565869 6.796116 2.779045 5.794540 4.855900 7.757372 6.989894 6.228777 9.171832 7.178727 3.817788 3.813037 2.642188 5.447396 4.689619 0.000000 6.453146 4.566041 2.973623 4.811715 2.797949 4.257821 3.461423 2.181159 5.229452 1.108309 4.788210 2.184306 3.379040 5.450871 5.164110 2.823875 6.330550 6.083871 4.257265 6.615078 2.562963 4.673529 3.697143 2.555832 3.097331 5.608559 0.000000 6.299313 3.748883 3.141010 4.338133 2.883426 4.338185 2.872275 2.190786 5.046250 1.110799 5.345372 2.174022 2.946172 6.057495 5.976957 2.789487 7.190224 7.120663 4.234684 7.665287 3.213836 4.503989 2.581636 3.097701 2.523390 4.983524 1.772997 0.000000 7.577930 6.171244 5.551247 6.098881 4.264562 5.286771 4.803781 2.792758 6.402931 2.183742 6.050482 1.110535 5.358983 6.191368 7.004749 2.180120 7.227185 7.935147 2.805023 8.037467 4.772781 5.003579 4.323536 3.058312 2.593504 6.869692 3.100642 2.542844 0.000000 7.735430 6.696398 5.451572 6.462590 4.227630 5.251965 5.190068 2.809509 6.574811 2.179287 5.598011 1.110124 5.608328 5.639772 6.352372 2.179652 6.411645 7.047225 2.798844 7.076006 4.375131 5.193156 5.081092 2.542983 3.184053 7.351465 2.530969 3.090942 1.776222 0.000000 4.400149 7.437376 6.638708 5.061572 3.784732 2.751306 5.050208 3.787750 4.001723 5.248030 2.176762 5.791846 6.331208 1.097361 3.434498 7.310603 2.177312 3.915868 8.122784 3.440564 4.221605 2.345750 5.371990 3.162095 3.791523 5.987868 5.593809 5.971205 5.759156 5.411671 0.000000 3.240865 5.435572 4.224765 3.560379 3.198342 2.763145 3.922131 4.487615 2.887440 5.425630 2.182000 6.740266 4.334202 3.435681 1.097167 7.849419 3.919354 2.173449 9.172363 3.441134 2.640625 3.813569 4.961371 4.456094 5.198086 4.251673 5.093768 5.831947 7.236887 6.677530 4.344041 0.000000 8.961067 6.373134 5.049298 7.204453 5.280768 6.695645 5.760410 4.248085 7.719435 2.800130 7.196145 2.177709 5.504111 7.602699 7.628698 1.108940 8.365587 8.388921 2.182261 8.735078 5.149593 6.899832 5.663415 4.439471 4.791823 7.915555 2.588635 3.097364 3.093310 2.535396 7.575443 7.629140 0.000000 8.832721 5.831223 5.168342 6.889140 5.317532 6.728804 5.424428 4.241912 7.581038 2.810372 7.558129 2.178487 5.261399 8.022963 8.185494 1.109343 9.007708 9.152080 2.181772 9.533445 5.499032 6.762832 5.004153 4.756018 4.425314 7.480038 3.155380 2.561159 2.531156 3.093529 7.829014 8.130274 1.774455 0.000000 5.997747 9.355287 8.141910 7.020389 5.669800 4.726988 7.074450 5.741380 5.848565 6.994907 3.450357 7.423978 8.124773 2.177930 3.918146 8.827278 1.095862 3.438824 9.516302 2.179218 5.686091 4.694706 7.598771 4.861729 6.023802 7.931810 7.041929 7.885681 7.598772 6.760806 2.503834 5.015171 8.881581 9.535477 0.000000 5.201274 7.852095 6.324062 6.022202 5.291112 4.728626 6.312873 6.221209 5.144584 7.125118 3.448853 8.182287 6.680757 3.914387 2.174844 9.275359 3.437503 1.095864 10.424084 2.179664 4.629436 5.570541 7.308732 5.784085 6.990997 6.711900 6.647688 7.776258 8.768726 7.808546 5.011668 2.498345 8.924457 9.780757 4.345939 0.000000 5.988740 0.995939 2.413551 3.791226 4.552151 5.610415 3.279314 5.357263 5.108066 5.029306 6.707571 6.378944 1.977335 7.988305 6.717877 6.630711 9.082938 7.983885 8.127490 9.084383 4.507867 6.229952 3.516519 6.325220 5.726180 3.568067 4.912937 4.244047 6.749905 7.180885 8.260304 5.918520 6.526001 6.061496 10.063783 8.244685 0.000000 10.171994 8.074967 7.392327 8.561233 6.736317 7.863399 7.178086 5.303009 8.975276 4.285234 8.519156 2.842594 7.405826 8.570725 9.365442 2.198565 9.439621 10.167365 1.106531 10.203746 7.058842 7.614372 6.659979 5.430455 5.211756 9.264250 4.823734 4.468725 2.618952 3.159206 8.142195 9.581478 3.108868 2.548882 9.692513 10.926982 8.448047 0.000000 10.986936 8.324765 7.394318 9.226442 7.370764 8.677191 7.771482 6.089171 9.748112 4.777687 9.249370 3.538947 7.661282 9.436019 9.876102 2.203836 10.205592 10.614336 1.105495 10.770698 7.453367 8.634283 7.399589 6.226280 6.273655 9.899767 4.948635 4.917965 3.820332 3.816266 9.184833 9.981771 2.530590 2.529082 10.537736 11.236687 8.499103 1.787109 0.000000 10.286156 8.477421 7.309408 8.819887 6.708710 7.836806 7.438011 5.309782 9.094926 4.279628 8.199740 2.843461 7.581864 8.178555 8.881598 2.198139 8.827424 9.483657 1.106414 9.459408 6.789752 7.739255 7.172811 5.155862 5.530279 9.622715 4.472052 4.798902 3.170519 2.613495 7.899752 9.158889 2.548011 3.108287 9.048393 10.164371 8.789433 1.785719 1.786709 0.000000 6.318919 9.531027 8.021688 7.398532 6.251384 5.462008 7.572846 6.726289 6.288318 7.787487 3.942433 8.480706 8.270851 3.442742 3.443177 9.711962 2.180972 2.182521 10.583456 1.095753 5.849104 5.908754 8.376743 5.953591 7.325196 8.225279 7.491454 8.643882 8.929058 7.850784 4.346874 4.345245 9.492046 10.403846 2.513917 2.513095 10.064580 10.982983 11.493719 10.119979 0.000000 0.3616051 0.2059250 0.1500805 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= 235 235 235 236 236 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11501 LenP2D= 36373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.65D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 233 233 234 235 235 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -901.099361001839 -901.040657429739 0.058703572101 -901.387735578055 -0.347078148317 -901.469801320767 -0.082065742712 -901.569909299834 -0.100107979068 -901.573747903868 -0.003838604034 -901.574211946342 -0.000464042474 -901.574459898747 -0.000247952405 -901.574469637304 -0.000009738557 -901.574503025587 -0.000033388283 -901.574505262541 -0.000002236954 -901.574504149363 0.000001113178 -901.574506165469 -0.000002016106 -901.574506185740 -0.000000020271 -901.574506186614 -0.000000000874 -901.574506186746 -0.000000000132 -901.574506186786 -0.000000000040 -901.574506187 17 8.979582702124e+02 -5.196479153352e+03 1.849815113151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59234369e+00 -2.76751684e-01 7.50776565e-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 8 8 8 7 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 -0.055442564 -0.001517710 -0.050084337 0.017871852 -0.025950681 -0.004993342 -0.045367667 0.028430103 0.046053413 0.008746562 0.020528483 0.012920919 -0.003697212 0.001701501 -0.001015943 0.005670670 0.003442646 -0.002593663 0.005522223 -0.003124002 0.000990368 -0.000693400 0.002878592 0.002739191 0.049402600 -0.013537443 0.034760644 0.000238561 0.003103072 -0.003672544 0.004531833 0.003869396 -0.009338370 0.000720856 -0.002773236 0.004730783 0.039003948 -0.017404777 -0.037658996 0.000181293 0.002105147 -0.002349598 0.001359062 -0.009105683 0.004139240 0.001055720 0.000401706 0.000211471 -0.003767153 0.009459375 -0.003589979 -0.003258017 -0.004716903 0.007410073 0.005723563 0.000261595 0.003231965 -0.007873241 0.005019968 0.004909078 0.002025392 -0.003395658 -0.009302778 -0.003695494 -0.005185498 0.006240196 -0.010204548 0.002638657 0.004912597 -0.000266810 -0.000631391 0.001619934 -0.000162118 -0.002144831 -0.001082127 -0.004115526 -0.006527167 -0.005516159 -0.000837670 0.001257850 0.000071048 0.001309259 -0.001714704 -0.000654724 0.000592355 -0.001756716 -0.001103861 -0.000842741 0.001408661 0.001000675 0.002981414 0.001361624 -0.004581449 0.000271945 0.000330580 0.000569959 -0.001212707 0.000740645 0.000169200 -0.000563729 -0.001135308 -0.000862952 -0.001899754 0.004462305 -0.001340782 -0.001905538 -0.001895885 0.003581777 -0.002339942 0.003413543 -0.000427075 0.001395776 -0.002801096 -0.006072992 0.005452907 -0.000448349 0.003929686 -0.001913494 0.006402688 -0.000510251 -0.003998467 0.002548900 0.002559703 0.055442564 0.013004223 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -901.589631405341 -901.589995616385 -0.000364211043 -901.589994966874 0.000000649511 -901.589997552524 -0.000002585650 -901.590068905836 -0.000071353312 -901.590069873663 -0.000000967827 -901.590069240177 0.000000633486 -901.590070914422 -0.000001674245 -901.590070968038 -0.000000053616 -901.590070969699 -0.000000001661 -901.590070969742 -0.000000000044 -901.590070969780 -0.000000000037 -901.590070970 12 8.970930626217e+02 -5.150218790233e+03 1.827139609430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. (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 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 -18.833558 -18.791969 -18.737717 -14.036837 -10.058646 -10.004391 -9.975495 -9.924144 -9.923604 -9.916855 -9.905299 -9.904664 -9.904548 -9.904345 -9.902995 -9.902907 -9.894798 -9.891362 -9.891123 -9.881624 -1.039667 -0.960990 -0.951891 -0.871876 -0.780241 -0.749264 -0.721457 -0.706784 -0.680601 -0.673063 -0.659964 -0.620229 -0.589697 -0.560829 -0.553696 -0.545890 -0.521826 -0.517683 -0.512820 -0.483283 -0.476657 -0.456931 -0.437916 -0.425757 -0.421645 -0.411837 -0.401199 -0.398055 -0.389396 -0.381930 -0.378897 -0.371853 -0.366178 -0.362875 -0.359577 -0.349790 -0.343189 -0.340674 -0.325881 -0.315703 -0.315297 -0.302860 -0.300404 -0.298175 -0.293892 -0.289545 -0.285923 -0.278425 -0.276291 -0.262782 -0.225670 -0.224631 -0.219535 -0.202260 -0.079632 -0.039018 -0.036411 -0.025018 0.016275 0.068207 0.068910 0.082491 0.084471 0.091521 0.095035 0.096825 0.100607 0.108318 0.123673 0.124855 0.128735 0.133603 0.136174 0.141519 0.143009 0.148083 0.157419 0.163269 0.168782 0.170561 0.173478 0.177924 0.180611 0.187388 0.191272 0.199601 0.207867 0.217207 0.223823 0.228112 0.229044 0.237190 0.241886 0.249404 0.249965 0.263285 0.272661 0.274913 0.280956 0.287755 0.290379 0.294233 0.305392 0.311244 0.315115 0.328733 0.330099 0.333125 0.338154 0.347062 0.348628 0.351152 0.360108 0.363180 0.370959 0.374645 0.381148 0.386312 0.396122 0.403800 0.415991 0.417140 0.421882 0.426491 0.429362 0.443798 0.446625 0.453072 0.461712 0.471194 0.482347 0.482643 0.491138 0.505014 0.512772 0.515981 0.532121 0.537534 0.549566 0.564235 0.581252 0.586839 0.602536 0.617800 0.631902 0.633694 0.658997 0.660756 0.674272 0.701406 0.702073 0.713623 0.732596 0.742841 0.785094 0.799842 0.812270 0.821788 0.842221 0.845518 0.854010 0.856678 0.875585 0.881616 0.908642 0.916562 0.919300 0.927004 0.963652 0.966117 0.974169 0.992713 1.009811 1.012192 1.018819 1.027514 1.052750 1.058743 1.080908 1.083675 1.093828 1.110441 1.129976 1.135275 1.158876 1.165333 1.177337 1.192136 1.222639 1.235610 1.260298 1.271294 1.337366 1.347524 1.397559 1.434558 1.478916 1.515951 1.570285 1.598286 1.724793 1.729555 22.311964 22.395258 22.466254 22.507392 22.543530 22.558479 22.560018 22.599577 22.635619 22.641746 22.663532 22.681718 22.688177 22.708284 22.712096 22.783877 31.480750 41.434631 41.521385 41.570791 29.116001 29.116790 29.117210 22.045037 15.956832 15.956926 15.957377 15.957004 15.954972 15.955115 15.955665 15.955014 15.955494 15.956199 15.957269 15.954455 15.957683 15.958374 15.958608 15.957699 2.511707 2.859146 2.452010 2.020547 1.482732 1.463552 1.390490 1.629649 1.532621 1.602424 1.550621 1.510024 1.736612 1.541765 1.570915 1.427833 1.290034 1.326520 1.398038 1.670634 1.221720 1.124619 2.106681 1.036476 1.478918 1.422721 1.484345 1.216060 1.416859 1.328061 1.241663 1.235257 1.545702 1.856320 1.426656 1.585035 1.485080 1.504241 1.260452 1.095126 1.291320 1.303946 2.289731 1.450157 1.327817 1.233894 1.249181 1.039331 1.464346 2.349152 1.670726 1.355792 1.579084 2.202459 2.335704 1.442112 1.464837 2.042904 1.564497 1.415588 1.395341 1.102201 1.540856 1.099697 1.167450 1.137175 1.370313 1.258703 1.916081 1.221559 1.468966 1.138413 1.231649 1.169846 1.406555 1.319037 1.461336 1.413331 1.444823 1.272927 1.333063 0.947880 1.338293 1.372474 1.554825 1.800007 1.226626 1.324902 1.289614 1.274474 1.554588 1.693863 1.478247 1.529256 1.550610 1.500283 1.364544 1.301723 1.429403 1.361242 1.518626 1.355993 1.176176 1.751982 1.782197 1.822838 1.820073 1.546093 1.771998 1.716533 1.738609 1.799013 1.800005 1.809843 1.739890 1.856063 1.742420 1.654674 1.970831 1.804230 2.255093 1.938126 1.972880 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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 O O O N 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 -0.179105 -0.413245 -0.197323 -0.388236 -0.076549 -0.461869 -0.221918 -0.492997 0.132704 -0.379108 0.554859 -0.358849 0.179171 -0.465573 -0.386874 -0.362535 -0.228845 -0.258044 -0.709420 -0.252506 0.274404 0.249618 0.267007 0.219560 0.217095 0.318207 0.203935 0.198286 0.194473 0.195209 0.234434 0.281293 0.199859 0.197958 0.227341 0.229419 0.378553 0.214022 0.220368 0.214726 0.230495 0.00000 -10.00439 -9.97549 -9.92414 -9.92360 -9.91685 -9.90530 -9.90466 -9.90455 -9.90435 -9.90300 -9.90291 -9.89480 -9.89136 -9.89112 -9.88162 -1.03967 -0.96099 -0.95189 -0.87188 -0.78024 -0.74926 -0.72146 -0.70678 -0.68060 -0.67306 -0.65996 -0.62023 -0.58970 -0.56083 -0.55370 -0.54589 -0.52183 -0.51768 -0.51282 -0.48328 -0.47666 -0.45693 -0.43792 -0.42576 -0.42164 -0.41184 -0.40120 -0.39806 -0.38940 -0.38193 -0.37890 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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 39 H 1S 2S 40 H 1S 2S 41 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 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1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13252 0.85916 0.97599 0.85026 1.04301 1.30102 1.03297 0.23906 0.43367 0.35127 1.13237 0.85937 0.95387 0.89087 1.24195 1.02713 1.17517 0.49251 0.25237 0.39314 1.13255 0.85912 0.97902 0.85695 1.03212 1.26313 1.07614 0.37052 0.43038 0.21378 1.15919 0.83111 0.82635 0.71549 0.96556 0.98978 1.14999 0.11438 0.19147 0.44961 1.17432 0.81398 0.72236 0.58825 0.86661 0.82712 0.92586 0.03584 0.02173 0.14853 1.17426 0.81391 0.71607 0.70727 0.87125 0.88004 0.90087 0.07924 0.12227 0.17094 1.17432 0.81405 0.73187 0.61185 0.83492 0.89499 0.87995 0.03395 0.06159 0.13730 1.17429 0.81416 0.72254 0.64638 0.86291 0.90078 0.89574 0.06787 0.18629 0.17490 1.17459 0.81400 0.78998 0.25238 0.84313 0.88240 0.74238 0.05860 0.16233 0.17052 1.17429 0.81420 0.72204 0.63299 0.86581 0.88810 0.90439 0.06212 0.13825 0.16938 1.17439 0.81394 0.75634 0.39106 0.82508 0.89464 0.86362 0.00636 -0.16414 -0.11769 1.17431 0.81422 0.72362 0.62004 0.86658 0.88673 0.89756 0.05589 0.15255 0.16446 1.17470 0.81388 0.81273 0.23798 0.71930 0.79688 0.90016 0.19408 0.07882 0.09575 1.17439 0.81403 0.75221 0.55782 0.83016 0.90331 0.87930 0.22553 0.09224 0.22435 1.17438 0.81400 0.75146 0.55874 0.82406 0.92464 0.86631 0.15337 0.18060 0.12912 1.17431 0.81428 0.72430 0.60842 0.86082 0.88853 0.90057 0.07039 0.14104 0.17585 1.17441 0.81414 0.75497 0.52497 0.81737 0.92068 0.86644 0.13141 0.15397 0.06881 1.17442 0.81413 0.75542 0.52901 0.82521 0.90006 0.87907 0.18820 -0.00981 0.18301 1.17426 0.81436 0.72487 0.68525 0.89232 0.89239 0.91475 0.18446 0.18652 0.22701 1.17442 0.81417 0.75521 0.53591 0.82704 0.90976 0.86516 0.19284 0.07864 0.09135 0.51255 0.19225 0.51097 0.23625 0.51190 0.21682 0.51250 0.26732 0.51307 0.28922 0.48666 0.18050 0.51217 0.27051 0.51585 0.29963 0.51359 0.29898 0.51317 0.29449 0.51656 0.25605 0.51536 0.25148 0.51395 0.28559 0.51419 0.29189 0.51627 0.25887 0.51601 0.25930 0.47069 0.14464 0.51096 0.27981 0.51125 0.27174 0.51081 0.27802 0.51591 0.25576 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 O O O N 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 -0.218930 -0.418731 -0.213722 -0.392932 -0.124600 -0.436122 -0.174791 -0.445848 0.109694 -0.371562 0.556394 -0.355951 0.175707 -0.453347 -0.376672 -0.358512 -0.227172 -0.238706 -0.696181 -0.244502 0.295201 0.252784 0.271284 0.220179 0.197708 0.332839 0.217313 0.184519 0.187430 0.192338 0.227392 0.233157 0.200460 0.193920 0.224859 0.224689 0.384673 0.209234 0.217012 0.211170 0.228326 0.00000 1.58836094e+00 -1.47363278e-01 2.37446276e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0372 -0.3746 0.6035 4.0992 -129.2396 -103.0214 -123.2477 -11.1846 -11.6294 -5.2453 -10.7367 15.4815 -4.7448 -11.1846 -11.6294 -5.2453 -43.4489 -51.8208 -13.6275 -25.6621 26.4095 47.8331 -23.5436 13.9099 17.6213 3.6115 -6309.2219 -2519.1193 -854.7329 -19.2400 -453.2169 -56.9807 -233.6491 -348.2899 -72.8974 -1476.2164 -1168.2633 -622.9241 -44.4420 -66.2411 14.7476 0 -901.590071 8.441E-9 7.53E-6 -7.9824496,11.5101156,-3.527666,-8.3154875,-8.646155,-3.89974 C01 [X(C16H21N1O3)] 1.5883609 -0.1473633 0.2374463 @ -0.000022116 -0.000008012 -0.000008449 0.000004019 -0.000010261 -0.000007285 -0.000006171 -0.000002364 -0.000011457 -0.000000929 -0.000004048 0.000008625 -0.000007963 -0.000002669 -0.000017497 0.000014821 -0.000000793 0.000022469 -0.000001769 0.000002333 -0.000010629 0.000021946 0.000003346 0.000014105 0.000017204 0.000015746 -0.000001537 -0.000007165 0.000001397 -0.000013670 -0.000012461 -0.000002698 0.000012230 -0.000006756 -0.000002675 0.000002614 -0.000001240 0.000012531 0.000022191 -0.000007635 0.000017991 -0.000001611 0.000003951 -0.000012998 -0.000010257 0.000003384 0.000002389 -0.000000820 0.000012642 -0.000006261 -0.000013700 -0.000008060 0.000018677 0.000004904 0.000000115 -0.000003922 0.000000400 -0.000002643 -0.000012359 0.000008846 0.000000112 -0.000003512 0.000000428 0.000003765 -0.000003673 -0.000007768 -0.000001033 0.000000696 0.000000750 -0.000008988 -0.000000349 0.000000780 -0.000000748 -0.000001362 0.000000135 -0.000001459 0.000001091 -0.000002725 0.000003843 -0.000000151 -0.000000180 -0.000001026 -0.000001146 0.000000218 0.000001177 0.000000490 -0.000000045 0.000002156 0.000000326 -0.000002220 0.000004051 -0.000003293 0.000001837 0.000003067 0.000008416 0.000005616 0.000000180 -0.000001347 -0.000000710 -0.000000055 0.000000032 -0.000000303 -0.000000697 0.000000143 0.000005168 0.000000362 -0.000000113 0.000000961 -0.000000716 -0.000001871 -0.000000759 0.000001631 -0.000000386 -0.000000301 0.000000303 0.000000204 -0.000000044 0.000000948 -0.000000175 -0.000001911 -0.000000045 0.000000630 0.000001602 254.17609999999985 AuxInfo=1/0/N:19,16,12,20,10,17,18,14,15,8,11,5,6,7,9,13,4,1,2,3/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,11.3,15.3,16.3,18.1,20.1/rA:41O1OO1NCCCCC3CC3CC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s1s4s6;s8;s6;s10;s2s3s7;s11;s11;s12;s14;s15;s16;s17s18;s5;s6;s7;s8;s8;s4;s10;s10;s12;s12;s14;s15;s16;s16;s17;s18;s2;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000223626 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:19,16,12,20,10,17,18,14,15,8,11,5,6,7,9,13,4,1,2,3/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,11.3,15.3,16.3,18.1,20.1/rA:41O1OO1NCCCCC3CC3CC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s1s4s6;s8;s6;s10;s2s3s7;s11;s11;s12;s14;s15;s16;s17s18;s5;s6;s7;s8;s8;s4;s10;s10;s12;s12;s14;s15;s16;s16;s17;s18;s2;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9455.inp" -scrdir="/scratch/" chk=000223626-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223626 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 2 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 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| 0.000247 0.000061 0.125535 0.027001 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.621305e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1524.3960394145 242 564 242 74 74 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 41 41 41 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 0 254.17609999999985 AuxInfo=1/0/N:19,16,12,20,10,17,18,14,15,8,11,5,6,7,9,13,4,1,2,3/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,11.3,15.3,16.3,18.1,20.1/rA:41O1OO1NCCCCC3CC3CC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s1s4s6;s8;s6;s10;s2s3s7;s11;s11;s12;s14;s15;s16;s17s18;s5;s6;s7;s8;s8;s4;s10;s10;s12;s12;s14;s15;s16;s16;s17;s18;s2;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.192820 0.000000 5.376708 2.324446 0.000000 2.351251 2.916262 3.416286 0.000000 3.688022 3.803669 2.959269 2.386548 0.000000 2.526175 4.784365 4.248109 2.366289 1.565166 0.000000 3.618055 2.400249 2.501764 1.473677 1.559783 2.473939 0.000000 4.979393 4.641368 3.759271 3.709236 1.542415 2.594641 2.600892 0.000000 1.257024 4.269594 4.308513 1.392377 2.465696 1.550168 2.418988 3.791325 0.000000 6.239525 4.517710 3.447555 4.572919 2.598146 3.992503 3.177816 1.546286 4.996497 0.000000 3.098158 5.988613 5.006073 3.639831 2.592412 1.519900 3.798405 3.403864 2.585429 4.752703 0.000000 7.529604 5.902869 4.912175 5.990946 3.966025 5.164180 4.623399 2.572731 6.316501 1.545003 5.790491 0.000000 4.670922 1.403725 1.246109 2.456938 2.587851 3.754698 1.534033 3.499381 3.584303 3.457671 4.826845 4.954208 0.000000 4.097743 7.235511 6.229501 4.863137 3.602699 2.550237 4.930753 3.913968 3.744307 5.313410 1.416287 6.036752 6.060145 0.000000 3.438084 6.152073 4.903731 4.045604 3.264469 2.555151 4.313111 4.305799 3.114897 5.408673 1.419001 6.562462 4.973260 2.439172 0.000000 8.805346 6.353109 5.353118 7.050395 5.177235 6.525274 5.600428 3.958286 7.561777 2.580031 7.163531 1.545879 5.563731 7.491933 7.788038 0.000000 5.115011 8.399947 7.168096 6.084252 4.801709 3.853533 6.179280 5.084020 4.928608 6.350975 2.460943 6.975038 7.168505 1.413628 2.822307 8.365921 0.000000 4.598225 7.482434 6.047318 5.448129 4.550252 3.853264 5.694693 5.390081 4.464314 6.429630 2.458706 7.434596 6.272254 2.818559 1.410771 8.631948 2.443673 0.000000 10.093881 7.841193 6.893944 8.445267 6.510309 7.738819 7.020272 5.148301 8.872099 3.958645 8.294062 2.575623 7.084749 8.417346 8.998614 1.543836 9.207233 9.742109 0.000000 5.328347 8.511181 7.092456 6.331824 5.192442 4.366270 6.503641 5.723411 5.224675 6.850640 2.846684 7.622911 7.262709 2.448329 2.450098 8.900625 1.412943 1.415138 9.840881 0.000000 4.094410 3.948044 2.476918 2.904100 1.106898 2.185580 2.165335 2.169049 2.972913 2.817402 2.658069 4.227573 2.577469 3.776876 2.854705 5.280207 4.740961 4.041165 6.662972 4.852002 0.000000 2.924276 5.327275 5.053322 2.913566 2.190059 1.110392 2.965740 2.652158 2.135671 4.163742 2.146432 5.107142 4.422387 2.606345 3.443517 6.559312 4.016183 4.601491 7.639661 4.834228 3.061102 0.000000 4.225599 2.578953 3.212080 2.139932 2.221571 3.072684 1.110131 2.672045 3.085383 3.115483 4.516966 4.364741 2.147028 5.467818 5.242500 5.310296 6.798320 6.615221 6.649390 7.294817 3.043299 3.188845 0.000000 5.310171 5.644510 4.491993 4.456230 2.159699 2.786743 3.533088 1.108753 4.232839 2.174780 3.101159 2.765385 4.413701 3.282353 4.034948 4.223957 4.300049 4.898256 5.228587 5.013389 2.504832 2.804003 3.728667 0.000000 5.026142 4.908534 4.516905 3.828621 2.178702 2.827143 2.851380 1.111285 3.903377 2.183674 3.849457 2.829721 3.993268 4.192566 4.964523 4.257525 5.473598 6.084041 5.291097 6.303391 3.087474 2.455244 2.534753 1.777932 0.000000 2.662732 2.745238 3.820601 1.021486 3.370102 3.345289 2.199107 4.642288 2.119647 5.375505 4.565869 6.796116 2.779046 5.794539 4.855900 7.757372 6.989894 6.228778 9.171832 7.178727 3.817788 3.813037 2.642188 5.447395 4.689619 0.000000 6.453146 4.566041 2.973623 4.811715 2.797949 4.257821 3.461424 2.181159 5.229452 1.108309 4.788210 2.184307 3.379040 5.450870 5.164109 2.823875 6.330549 6.083871 4.257265 6.615078 2.562963 4.673529 3.697143 2.555833 3.097331 5.608560 0.000000 6.299313 3.748883 3.141010 4.338133 2.883426 4.338185 2.872276 2.190787 5.046251 1.110799 5.345373 2.174021 2.946172 6.057495 5.976956 2.789486 7.190224 7.120663 4.234683 7.665287 3.213837 4.503989 2.581636 3.097701 2.523390 4.983524 1.772997 0.000000 7.577931 6.171245 5.551247 6.098882 4.264563 5.286772 4.803782 2.792759 6.402932 2.183742 6.050483 1.110534 5.358983 6.191368 7.004749 2.180121 7.227185 7.935147 2.805023 8.037468 4.772782 5.003579 4.323537 3.058313 2.593505 6.869693 3.100642 2.542844 0.000000 7.735430 6.696398 5.451572 6.462590 4.227630 5.251965 5.190069 2.809509 6.574812 2.179287 5.598011 1.110125 5.608328 5.639772 6.352372 2.179653 6.411644 7.047225 2.798844 7.076007 4.375131 5.193157 5.081092 2.542983 3.184053 7.351465 2.530969 3.090942 1.776222 0.000000 4.400149 7.437376 6.638709 5.061572 3.784731 2.751306 5.050209 3.787749 4.001724 5.248029 2.176762 5.791846 6.331208 1.097361 3.434498 7.310603 2.177312 3.915868 8.122784 3.440564 4.221605 2.345749 5.371990 3.162094 3.791523 5.987867 5.593809 5.971205 5.759156 5.411671 0.000000 3.240865 5.435572 4.224766 3.560379 3.198342 2.763145 3.922131 4.487615 2.887440 5.425629 2.181999 6.740267 4.334203 3.435680 1.097167 7.849419 3.919354 2.173449 9.172363 3.441133 2.640626 3.813569 4.961371 4.456094 5.198086 4.251673 5.093768 5.831947 7.236888 6.677530 4.344041 0.000000 8.961067 6.373134 5.049298 7.204453 5.280768 6.695644 5.760410 4.248084 7.719435 2.800131 7.196145 2.177709 5.504111 7.602699 7.628697 1.108939 8.365586 8.388922 2.182261 8.735078 5.149593 6.899832 5.663415 4.439471 4.791822 7.915555 2.588635 3.097363 3.093310 2.535396 7.575443 7.629140 0.000000 8.832721 5.831223 5.168342 6.889140 5.317532 6.728803 5.424429 4.241912 7.581039 2.810372 7.558129 2.178487 5.261398 8.022962 8.185493 1.109343 9.007707 9.152080 2.181773 9.533445 5.499032 6.762833 5.004153 4.756019 4.425314 7.480037 3.155381 2.561158 2.531156 3.093529 7.829013 8.130274 1.774455 0.000000 5.997746 9.355288 8.141910 7.020389 5.669800 4.726987 7.074450 5.741380 5.848565 6.994907 3.450357 7.423979 8.124773 2.177931 3.918146 8.827278 1.095861 3.438823 9.516302 2.179218 5.686091 4.694705 7.598771 4.861729 6.023803 7.931810 7.041929 7.885681 7.598773 6.760806 2.503835 5.015171 8.881581 9.535477 0.000000 5.201274 7.852095 6.324061 6.022202 5.291112 4.728626 6.312872 6.221209 5.144584 7.125117 3.448853 8.182287 6.680757 3.914387 2.174844 9.275359 3.437503 1.095864 10.424083 2.179664 4.629435 5.570541 7.308731 5.784085 6.990997 6.711900 6.647687 7.776258 8.768726 7.808546 5.011668 2.498344 8.924457 9.780756 4.345939 0.000000 5.988740 0.995939 2.413552 3.791226 4.552151 5.610415 3.279313 5.357263 5.108067 5.029306 6.707572 6.378944 1.977335 7.988305 6.717877 6.630712 9.082939 7.983886 8.127491 9.084384 4.507868 6.229953 3.516519 6.325221 5.726180 3.568067 4.912938 4.244047 6.749905 7.180886 8.260304 5.918521 6.526001 6.061496 10.063783 8.244685 0.000000 10.171994 8.074967 7.392327 8.561233 6.736317 7.863399 7.178087 5.303009 8.975276 4.285234 8.519156 2.842594 7.405826 8.570725 9.365441 2.198566 9.439620 10.167365 1.106531 10.203747 7.058842 7.614372 6.659979 5.430456 5.211756 9.264250 4.823734 4.468725 2.618952 3.159206 8.142194 9.581478 3.108868 2.548883 9.692513 10.926982 8.448047 0.000000 10.986936 8.324765 7.394318 9.226442 7.370764 8.677191 7.771482 6.089171 9.748113 4.777688 9.249370 3.538947 7.661282 9.436019 9.876102 2.203836 10.205592 10.614336 1.105495 10.770699 7.453367 8.634283 7.399589 6.226280 6.273655 9.899767 4.948635 4.917965 3.820332 3.816266 9.184833 9.981772 2.530590 2.529082 10.537736 11.236687 8.499103 1.787109 0.000000 10.286156 8.477422 7.309408 8.819887 6.708710 7.836806 7.438011 5.309782 9.094926 4.279628 8.199740 2.843461 7.581863 8.178555 8.881598 2.198139 8.827424 9.483657 1.106414 9.459409 6.789752 7.739255 7.172811 5.155862 5.530279 9.622715 4.472052 4.798902 3.170518 2.613495 7.899752 9.158889 2.548011 3.108287 9.048393 10.164370 8.789433 1.785718 1.786709 0.000000 6.318919 9.531027 8.021687 7.398532 6.251384 5.462007 7.572845 6.726288 6.288318 7.787486 3.942432 8.480706 8.270850 3.442742 3.443176 9.711962 2.180972 2.182520 10.583455 1.095752 5.849103 5.908753 8.376742 5.953590 7.325196 8.225278 7.491453 8.643881 8.929058 7.850783 4.346875 4.345244 9.492045 10.403845 2.513917 2.513095 10.064580 10.982983 11.493719 10.119979 0.000000 C16H21NO3 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 0 254.17609999999985 AuxInfo=1/0/N:19,16,12,20,10,17,18,14,15,8,11,5,6,7,9,13,4,1,2,3/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,11.3,15.3,16.3,18.1,20.1/rA:41O1OO1NCCCCC3CC3CC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s5;s1s4s6;s8;s6;s10;s2s3s7;s11;s11;s12;s14;s15;s16;s17s18;s5;s6;s7;s8;s8;s4;s10;s10;s12;s12;s14;s15;s16;s16;s17;s18;s2;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3616050 0.2059250 0.1500805 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= 13203 NPrTT= 66913 LenC2= 11501 LenP2D= 36373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.65D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 234 234 235 235 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -901.117645115683 -900.932485130630 0.185159985053 -901.363176417347 -0.430691286718 -901.402592516736 -0.039416099388 -901.571217348886 -0.168624832150 -901.588572903035 -0.017355554149 -901.589651627136 -0.001078724101 -901.589779579240 -0.000127952105 -901.589821640252 -0.000042061012 -901.589824090893 -0.000002450641 -901.590058259531 -0.000234168638 -901.590060711729 -0.000002452198 -901.590059810231 0.000000901498 -901.590060979833 -0.000001169602 -901.590061008709 -0.000000028876 -901.590061010759 -0.000000002050 -901.590061010948 -0.000000000189 -901.590061010992 -0.000000000044 -901.590061010983 0.000000000008 -901.590061011 19 8.970931759515e+02 -5.150219062171e+03 1.827139785795e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197632 IEndB= 197632 NGot= 402653184 MDV= 402530999 LenX= 402530999 LenY= 402471994 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652528 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= 760000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 2.44D+02 5.76D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.13D+02 2.30D+00. 123 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 3.35D-01 6.15D-02. 123 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 2.63D-04 1.10D-03. 72 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.93D-08 1.46D-05. 5 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 2.63D-12 1.38D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.38D-15 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 572 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.637 -22.652 194.933 6.408 3.028 153.384 301.831 -48.984 333.420 18.949 3.126 308.374 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4638S Sun Dec 3 09:05:02 2017 -18.83355 -18.79196 -18.73772 -14.03685 -10.05863 -10.00440 -9.97549 -9.92416 -9.92361 -9.91684 -9.90529 -9.90465 -9.90454 -9.90433 -9.90301 -9.90289 -9.89480 -9.89136 -9.89113 -9.88162 -1.03966 -0.96099 -0.95189 -0.87188 -0.78024 -0.74927 -0.72146 -0.70678 -0.68060 -0.67306 -0.65996 -0.62023 -0.58970 -0.56083 -0.55370 -0.54588 -0.52183 -0.51768 -0.51282 -0.48328 -0.47666 -0.45692 -0.43791 -0.42576 -0.42164 -0.41183 -0.40120 -0.39805 -0.38940 -0.38193 -0.37890 -0.37185 -0.36618 -0.36287 -0.35958 -0.34979 -0.34319 -0.34068 -0.32588 -0.31569 -0.31530 -0.30286 -0.30040 -0.29817 -0.29389 -0.28955 -0.28592 -0.27843 -0.27629 -0.26278 -0.22567 -0.22463 -0.21953 -0.20226 -0.07962 -0.03901 -0.03640 -0.02502 0.01628 0.06820 0.06892 0.08249 0.08447 0.09152 0.09504 0.09685 0.10061 0.10832 0.12367 0.12485 0.12873 0.13361 0.13618 0.14152 0.14300 0.14808 0.15742 0.16327 0.16877 0.17056 0.17348 0.17792 0.18061 0.18740 0.19128 0.19960 0.20785 0.21722 0.22380 0.22811 0.22905 0.23719 0.24187 0.24940 0.24998 0.26328 0.27268 0.27493 0.28101 0.28785 0.29038 0.29426 0.30540 0.31124 0.31512 0.32874 0.33009 0.33312 0.33814 0.34706 0.34861 0.35116 0.36011 0.36319 0.37097 0.37465 0.38114 0.38635 0.39612 0.40387 0.41599 0.41717 0.42189 0.42651 0.42939 0.44382 0.44667 0.45308 0.46172 0.47121 0.48235 0.48265 0.49115 0.50502 0.51277 0.51598 0.53211 0.53753 0.54960 0.56423 0.58123 0.58687 0.60255 0.61779 0.63189 0.63370 0.65894 0.66076 0.67426 0.70140 0.70207 0.71363 0.73260 0.74282 0.78508 0.79982 0.81225 0.82181 0.84222 0.84548 0.85401 0.85668 0.87559 0.88162 0.90864 0.91659 0.91931 0.92704 0.96367 0.96612 0.97417 0.99271 1.00981 1.01219 1.01881 1.02749 1.05274 1.05872 1.08090 1.08366 1.09383 1.11048 1.12998 1.13529 1.15887 1.16533 1.17734 1.19214 1.22265 1.23560 1.26030 1.27130 1.33735 1.34753 1.39755 1.43454 1.47893 1.51594 1.57031 1.59829 1.72477 1.72956 22.31197 22.39527 22.46625 22.50739 22.54354 22.55849 22.56003 22.59958 22.63562 22.64175 22.66353 22.68172 22.68818 22.70828 22.71210 22.78389 31.48074 41.43463 41.52139 41.57079 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 O O O N 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 -0.218869 -0.418771 -0.213783 -0.393021 -0.124838 -0.436184 -0.174555 -0.445948 0.109518 -0.371566 0.556705 -0.355992 0.175900 -0.453533 -0.376699 -0.358349 -0.227146 -0.238719 -0.696294 -0.244476 0.295268 0.252807 0.271200 0.220200 0.197745 0.332874 0.217339 0.184536 0.187442 0.192350 0.227411 0.233161 0.200422 0.193881 0.224862 0.224679 0.384666 0.209259 0.217021 0.211193 0.228308 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 O O O N C C C C C C C C C C C C C C C C -0.218869 -0.034105 -0.213783 -0.060147 0.170430 -0.183377 0.096644 -0.028002 0.109518 0.030309 0.556705 0.023800 0.175900 -0.226122 -0.143538 0.035954 -0.002284 -0.014040 -0.058822 -0.016169 0.00000 -1.61178307e+00 6.60067641e-03 5.80541713e-02 1.98636923e+02 -2.26524007e+01 1.94933103e+02 6.40774358e+00 3.02802768e+00 1.53383976e+02 -8.0970 -4.7432 -0.0011 -0.0007 -0.0005 1.9722 15.8664 20.0655 23.1785 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4547 20.0461 23.0748 30.9389 44.6682 55.2132 71.2646 90.7765 114.7156 133.7357 138.2781 167.6277 193.8395 206.3365 233.5815 236.3329 265.1200 295.7688 320.3554 400.4932 402.7222 431.8424 443.6162 475.1788 496.7232 544.0037 579.1005 604.3609 613.8393 623.3328 630.5599 659.6200 674.9710 703.8691 722.2993 745.3445 753.6102 766.3530 820.3390 836.1180 850.6232 880.1540 889.8654 908.6965 927.9089 934.9845 974.1731 983.8623 991.4866 994.1727 1004.6508 1027.4432 1046.2515 1053.3951 1056.7987 1071.7572 1079.1532 1085.0076 1105.1423 1115.4803 1137.6867 1172.3157 1189.4095 1193.7971 1201.8281 1211.0550 1224.1951 1241.9872 1249.2687 1262.5557 1265.9926 1280.3186 1287.5016 1292.2619 1299.0685 1313.0917 1333.7563 1340.0911 1349.8452 1356.2772 1360.4584 1384.8097 1388.8683 1389.1208 1443.2245 1458.2818 1462.1155 1469.9637 1477.7983 1479.3460 1485.1743 1486.9931 1594.3894 1615.5608 1663.9700 1672.5786 2950.4832 2952.0125 2957.4964 2961.2299 2968.2136 2970.2565 2972.0061 2992.1063 3003.2889 3013.5131 3023.9288 3041.0777 3068.3302 3071.8800 3115.3103 3118.5628 3132.7462 3145.0117 3163.0084 3510.0178 3562.2786 4.3086 5.0646 6.2958 3.1835 2.3772 3.4546 4.0403 7.4061 3.2974 2.2594 3.0549 4.0785 3.4213 4.2672 1.1172 5.2754 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