Gaussian 09 GINC-KIMIK2131 CBGUSER 000036688 EM64L-G09RevD.01 4-May-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 288.2154999999998 0 1 AuxInfo=1/0/N:22,23,17,16,18,14,13,15,7,10,20,21,19,9,6,8,11,5,12,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,19.3,20.2,22.1/rA:45OO1N2NCC3CC3C3CC3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s6s7;s7;s3s8s10;s1s2s5;s6;s9;s8;s13;s14s16;s15;s1;s3s18;s4s19;s4;s4;s5;s7;s7;s10;s10;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-836.inp" -scrdir="/scratch/" chk=000036688.chk nprocshared=8 mem=31GB #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 000036688 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 9 10 10 10 13 13 14 14 15 15 16 16 17 18 18 19 19 19 20 21 21 22 22 22 23 23 23 12 19 12 11 20 21 22 23 6 8 12 24 9 13 9 10 25 26 11 15 14 11 27 28 16 29 17 30 18 31 17 32 33 20 34 21 35 36 37 38 39 40 41 42 43 44 45 1.3636 1.4311 1.2236 1.3579 1.3498 1.4553 1.465 1.4649 1.5219 1.5112 1.5023 1.1012 1.4113 1.4156 1.5157 1.524 1.0988 1.099 1.396 1.4011 1.4146 1.5016 1.0981 1.0932 1.3936 1.0887 1.3932 1.0889 1.3896 1.0871 1.3847 1.0857 1.0857 1.3808 1.0838 1.5203 1.0968 1.0944 1.0849 1.0986 1.0978 1.0958 1.0961 1.0957 1.0942 1.0961 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 12 11 21 21 22 6 6 6 8 8 12 5 5 9 9 9 9 10 10 25 5 5 11 6 6 7 7 7 7 11 11 27 3 3 8 1 1 2 6 6 16 9 9 17 8 8 18 13 13 17 14 14 16 15 15 20 1 1 1 21 21 35 3 3 18 4 4 4 19 19 38 4 4 4 40 40 41 4 4 4 43 43 44 1 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 20 22 23 23 8 12 24 12 24 24 9 13 13 10 25 26 25 26 26 11 15 15 7 14 14 11 27 28 27 28 28 8 10 10 2 5 5 16 29 29 17 30 30 18 31 31 17 32 32 16 33 33 20 34 34 21 35 36 35 36 36 18 37 37 19 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 115.4418 117.362 110.7102 110.7254 110.1799 115.849 111.5639 105.9019 111.9737 106.3242 104.1933 125.7031 115.9158 118.3425 119.1826 107.5127 107.3577 106.4229 109.0281 106.7115 122.4832 120.3837 117.1233 126.6763 118.5212 114.7546 111.3002 108.1599 112.0339 108.4474 111.2789 105.3331 123.3129 116.3515 120.2953 126.4111 109.5317 124.0572 122.0144 120.1289 117.8566 122.0093 119.8072 118.1835 120.5571 120.5412 118.9014 119.5828 120.1241 120.293 119.5119 120.1591 120.329 117.7616 121.0367 121.2016 108.7416 109.1959 106.8059 110.5458 111.959 109.4869 123.8824 115.2216 120.8959 110.6739 111.962 110.263 109.5977 108.283 105.8919 110.6179 112.1392 110.5332 108.4257 106.5492 108.3796 111.9064 112.4772 110.3098 109.38 104.8113 107.5916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 12 12 12 20 20 11 11 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 8 8 12 12 24 24 6 6 12 12 24 24 6 6 8 8 24 24 5 5 13 13 5 5 9 9 10 10 25 25 26 26 9 9 9 25 25 25 26 26 26 5 5 15 15 5 5 11 11 6 6 7 7 7 7 27 27 28 28 6 6 29 29 9 9 30 30 8 8 31 31 13 13 32 32 15 15 34 34 1 1 1 35 35 35 36 36 36 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 19 19 19 11 11 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 14 14 14 14 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 21 2 5 21 35 36 8 10 18 37 19 38 39 19 38 39 40 41 42 40 41 42 43 44 45 43 44 45 9 13 9 13 9 13 11 15 11 15 11 15 1 2 1 2 1 2 7 14 7 14 16 29 16 29 6 14 6 14 6 14 11 27 28 11 27 28 11 27 28 3 10 3 10 18 31 18 31 17 30 17 30 3 8 3 8 3 8 17 32 17 32 16 33 16 33 20 34 20 34 14 33 14 33 3 37 3 37 4 38 39 4 38 39 4 38 39 0.0005 179.9775 -179.9974 -59.2968 59.0068 0.3086 177.9989 -0.2589 179.8376 -178.2278 59.1757 -58.4439 59.2673 -63.3292 179.0512 176.5766 -62.2482 58.8085 -60.6012 60.574 -178.3693 -72.3599 51.2434 171.3685 164.8267 -71.57 48.5552 43.4312 -138.8791 -86.2517 91.4381 160.9973 -21.313 -61.9734 119.1993 67.5116 -111.3157 -179.3046 1.8681 -174.5573 5.4203 53.7604 -126.262 -60.7389 119.2387 -3.402 179.2586 178.9589 1.6196 -179.0356 0.85 -1.1671 178.7185 17.0278 -165.5464 138.0783 -44.4959 -107.431 69.9948 -67.4345 173.5317 57.8755 170.9686 51.9347 -63.7214 56.212 -62.8218 -178.478 -179.1097 3.2874 -0.2463 -177.8492 179.0137 -0.7822 0.1252 -179.6707 -1.198 178.7793 -178.8484 1.1289 -109.8025 67.9621 9.0594 -173.176 124.4675 -57.7679 0.198 -179.793 -179.6901 0.3189 0.2265 -179.7533 -179.7512 0.269 -0.0797 -179.948 179.7195 -0.1488 0.284 -179.7362 -179.725 0.2548 0.1501 -179.9516 -179.9819 -0.0836 179.2634 -56.7732 58.2981 59.3983 -176.6383 -61.5669 -62.9615 61.0019 176.0732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14388 LenP2D= 45058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.15D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00127 0.00185 0.00321 0.00759 0.00915 0.01012 0.01165 0.01213 0.01381 0.01424 0.01522 0.01698 0.02011 0.02025 0.02038 0.02149 0.02200 0.02202 0.02217 0.02243 0.02279 0.02321 0.02344 0.02392 0.02470 0.02635 0.03344 0.04553 0.04778 0.05081 0.05229 0.05441 0.05604 0.05673 0.05950 0.06186 0.06659 0.07056 0.07103 0.07213 0.07504 0.07534 0.09111 0.09243 0.09655 0.10265 0.11298 0.12209 0.12799 0.13603 0.15436 0.15862 0.15984 0.15984 0.15999 0.16000 0.16001 0.16010 0.16022 0.16033 0.16044 0.16075 0.16365 0.16622 0.17053 0.18160 0.19370 0.20338 0.21998 0.22112 0.22121 0.22568 0.22973 0.23612 0.23954 0.24118 0.24670 0.25027 0.25084 0.26548 0.27863 0.28683 0.29947 0.30132 0.30431 0.30855 0.31713 0.32818 0.33651 0.33789 0.33824 0.33893 0.33940 0.33979 0.33999 0.34091 0.34143 0.34157 0.34172 0.34287 0.34537 0.34634 0.34923 0.34953 0.35016 0.35200 0.35315 0.35345 0.35486 0.35573 0.36510 0.36823 0.37360 0.39627 0.39825 0.40406 0.42253 0.43333 0.44316 0.45526 0.46302 0.46936 0.47612 0.49019 0.51132 0.53207 0.53986 0.91638 RFO step: Lambda=-5.87759664D-09. 1 2 0.00151225 0.00000095 0.00000030 0.00000003 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 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 A83 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 2.64053 2.82419 2.36154 2.59098 2.57851 2.79756 2.79196 2.79448 2.90772 2.89606 2.92455 2.08696 2.69553 2.68986 2.89222 2.92404 2.09151 2.09761 2.69503 2.67347 2.69019 2.85918 2.08430 2.08761 2.65967 2.07440 2.65976 2.07392 2.66795 2.07148 2.66971 2.06989 2.07043 2.66712 2.06805 2.89781 2.08542 2.08593 2.07189 2.11490 2.08853 2.08757 2.11604 2.08680 2.08488 2.11635 2.08673 2.03001 2.06945 1.96237 1.97818 1.95024 2.07618 1.94285 1.85824 1.90423 1.84485 1.81617 2.21366 1.99523 2.07409 2.06479 1.87554 1.89383 1.88258 1.88905 1.84647 2.14276 2.07968 2.06016 2.20696 2.05880 2.01696 1.95065 1.90269 1.90734 1.86888 1.94101 1.89173 2.13266 2.03181 2.11790 2.14827 1.90700 2.22788 2.13574 2.07034 2.07710 2.14142 2.06244 2.07932 2.09463 2.08876 2.09979 2.07617 2.09925 2.10777 2.08015 2.09825 2.10479 2.06052 2.11801 2.10465 1.84815 1.90285 1.89279 1.93934 1.98095 1.89759 2.14892 2.02140 2.11286 1.93706 1.96798 1.89155 1.90722 1.88713 1.86996 1.91063 1.98129 1.91654 1.88210 1.88340 1.88716 1.93187 1.97149 1.90895 1.88601 1.87625 1.88633 0.03916 -3.09351 2.94190 -1.25337 0.81010 0.00267 3.10120 -0.00571 3.13605 -2.75796 1.37886 -0.68820 1.29251 -0.85385 -2.92091 3.04964 -1.12967 0.98495 -0.98617 1.11770 -3.05087 -1.01420 1.10329 -3.07830 3.03000 -1.13570 0.96589 0.62231 -2.54167 -1.61397 1.50524 2.70074 -0.46323 -0.97703 2.20233 1.27704 -1.82679 -3.06235 0.11701 -2.40941 0.74163 1.54817 -1.58398 -0.41458 2.73646 -0.05971 3.11624 3.10516 -0.00207 -3.11891 0.02030 0.00224 3.14145 0.42407 -2.75116 2.55894 -0.61630 -1.73516 1.37279 -1.25529 2.96545 0.90075 2.89658 0.83414 -1.23056 0.90631 -1.15613 3.06236 -3.10605 0.08070 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0.00006 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00010 0.00003 -0.00006 0.00003 0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00007 -0.00002 0.00006 -0.00002 0.00006 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00006 0.00001 0.00001 0.00001 0.00001 0.00005 -0.00005 0.00006 -0.00004 -0.00012 -0.00015 -0.00011 -0.00012 -0.00016 -0.00012 -0.00018 -0.00021 -0.00017 0.00005 0.00010 -0.00002 -0.00001 0.00000 0.00000 0.00004 0.00002 0.00005 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00015 0.00000 0.00002 -0.00002 -0.00006 -0.00004 0.00015 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00007 -0.00005 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00007 -0.00005 -0.00003 0.00002 0.00006 0.00007 0.00000 0.00000 0.00001 0.00009 -0.00003 -0.00007 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00000 0.00003 -0.00005 0.00002 -0.00001 0.00000 -0.00017 -0.00028 0.00018 0.00013 0.00016 -0.00003 0.00010 -0.00006 0.00008 -0.00097 -0.00103 -0.00099 -0.00086 -0.00092 -0.00088 0.00028 0.00033 0.00030 0.00016 0.00021 0.00018 -0.00084 -0.00079 -0.00080 -0.00064 -0.00059 -0.00061 -0.00010 -0.00015 -0.00024 -0.00029 -0.00017 -0.00022 0.00015 0.00006 0.00020 0.00010 0.00023 0.00013 0.00107 0.00095 0.00102 0.00090 0.00099 0.00087 0.00007 -0.00002 0.00013 0.00003 0.00002 0.00002 -0.00003 -0.00003 -0.00008 0.00001 -0.00009 0.00000 -0.00008 0.00001 0.00006 0.00005 0.00006 0.00007 0.00006 0.00006 0.00007 0.00006 0.00007 -0.00002 -0.00015 0.00008 -0.00005 0.00004 0.00005 -0.00005 -0.00005 -0.00001 -0.00001 -0.00009 -0.00010 -0.00005 0.00008 -0.00006 0.00007 -0.00006 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 0.00003 0.00002 0.00004 0.00003 0.00008 -0.00006 0.00009 -0.00005 -0.00094 -0.00090 -0.00089 -0.00084 -0.00081 -0.00080 -0.00099 -0.00096 -0.00095 2.64058 2.82429 2.36152 2.59097 2.57852 2.79756 2.79200 2.79450 2.90777 2.89604 2.92453 2.08694 2.69553 2.68987 2.89223 2.92403 2.09151 2.09760 2.69504 2.67348 2.69020 2.85918 2.08431 2.08760 2.65967 2.07440 2.65975 2.07392 2.66795 2.07149 2.66971 2.06989 2.07043 2.66711 2.06805 2.89778 2.08542 2.08593 2.07189 2.11491 2.08853 2.08756 2.11603 2.08681 2.08489 2.11634 2.08672 2.02997 2.06946 1.96222 1.97817 1.95026 2.07616 1.94279 1.85820 1.90438 1.84483 1.81615 2.21367 1.99521 2.07409 2.06480 1.87554 1.89383 1.88256 1.88905 1.84648 2.14282 2.07963 2.06014 2.20698 2.05880 2.01694 1.95063 1.90269 1.90736 1.86890 1.94100 1.89172 2.13266 2.03181 2.11790 2.14825 1.90699 2.22791 2.13574 2.07034 2.07710 2.14143 2.06245 2.07931 2.09464 2.08876 2.09978 2.07617 2.09925 2.10777 2.08015 2.09825 2.10479 2.06052 2.11801 2.10466 1.84808 1.90279 1.89276 1.93935 1.98101 1.89766 2.14892 2.02140 2.11286 1.93716 1.96796 1.89148 1.90722 1.88710 1.86998 1.91063 1.98128 1.91651 1.88214 1.88340 1.88715 1.93187 1.97152 1.90890 1.88604 1.87624 1.88633 0.03899 -3.09380 2.94207 -1.25324 0.81026 0.00264 3.10130 -0.00577 3.13613 -2.75893 1.37783 -0.68918 1.29165 -0.85477 -2.92179 3.04992 -1.12934 0.98525 -0.98601 1.11791 -3.05069 -1.01504 1.10250 -3.07911 3.02936 -1.13629 0.96529 0.62220 -2.54182 -1.61421 1.50494 2.70057 -0.46346 -0.97688 2.20238 1.27723 -1.82669 -3.06211 0.11715 -2.40833 0.74258 1.54919 -1.58308 -0.41359 2.73733 -0.05964 3.11622 3.10529 -0.00203 -3.11889 0.02032 0.00221 3.14142 0.42400 -2.75115 2.55884 -0.61630 -1.73524 1.37280 -1.25524 2.96550 0.90081 2.89665 0.83420 -1.23049 0.90638 -1.15607 3.06242 -3.10607 0.08055 -0.00174 -3.09831 3.10951 -0.02823 0.00379 -3.13394 0.00127 -3.13833 -3.10977 0.03381 -1.96243 1.13662 0.12009 -3.06404 2.18383 -1.00030 -0.00147 3.14147 -3.14067 0.00227 -0.00055 -3.13918 3.13904 0.00040 -0.00662 3.13670 3.13109 -0.00877 0.00061 3.13923 3.14084 -0.00372 0.00779 -3.13412 -3.13553 0.00575 3.07385 -1.02828 1.00147 1.01015 -3.09198 -1.06224 -1.13499 1.04607 3.07581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000003 0.006910 0.001512 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.114049e-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 R43 R44 R45 R46 R47 1 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 9 10 10 10 13 13 14 14 15 15 16 16 17 18 18 19 19 19 20 21 21 22 22 22 23 23 23 12 19 12 11 20 21 22 23 6 8 12 24 9 13 9 10 25 26 11 15 14 11 27 28 16 29 17 30 18 31 17 32 33 20 34 21 35 36 37 38 39 40 41 42 43 44 45 1.3973 1.4945 1.2497 1.3711 1.3645 1.4804 1.4774 1.4788 1.5387 1.5325 1.5476 1.1044 1.4264 1.4234 1.5305 1.5473 1.1068 1.11 1.4261 1.4147 1.4236 1.513 1.103 1.1047 1.4074 1.0977 1.4075 1.0975 1.4118 1.0962 1.4127 1.0953 1.0956 1.4114 1.0944 1.5335 1.1036 1.1038 1.0964 1.1192 1.1052 1.1047 1.1198 1.1043 1.1033 1.1199 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 12 11 21 21 22 6 6 6 8 8 12 5 5 9 9 9 9 10 10 25 5 5 11 6 6 7 7 7 7 11 11 27 3 3 8 1 1 2 6 6 16 9 9 17 8 8 18 13 13 17 14 14 16 15 15 20 1 1 1 21 21 35 3 3 18 4 4 4 19 19 38 4 4 4 40 40 41 4 4 4 43 43 44 1 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 20 22 23 23 8 12 24 12 24 24 9 13 13 10 25 26 25 26 26 11 15 15 7 14 14 11 27 28 27 28 28 8 10 10 2 5 5 16 29 29 17 30 30 18 31 31 17 32 32 16 33 33 20 34 34 21 35 36 35 36 36 18 37 37 19 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 116.3109 118.5709 112.4355 113.3412 111.7406 118.9561 111.3173 106.4693 109.1043 105.7023 104.0587 126.8334 114.3182 118.8364 118.3036 107.4605 108.5084 107.864 108.2348 105.7947 122.7709 119.1569 118.0382 126.4493 117.9607 115.5634 111.7638 109.0163 109.2824 107.0789 111.2114 108.388 122.1922 116.4139 121.3468 123.0866 109.263 127.6482 122.3691 118.6218 119.0089 122.6945 118.1691 119.1363 120.0137 119.677 120.3089 118.9556 120.2781 120.7663 119.1836 120.2209 120.5953 118.0593 121.3533 120.5874 105.8914 109.0251 108.4489 111.1159 113.5001 108.7237 123.1242 115.8179 121.0578 110.9856 112.757 108.3779 109.2754 108.1245 107.1408 109.4712 113.5194 109.8098 107.8364 107.9107 108.1261 110.6879 112.9581 109.3746 108.0605 107.5011 108.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 12 12 12 20 20 11 11 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 8 8 12 12 24 24 6 6 12 12 24 24 6 6 8 8 24 24 5 5 13 13 5 5 9 9 10 10 25 25 26 26 9 9 9 25 25 25 26 26 26 5 5 15 15 5 5 11 11 6 6 7 7 7 7 27 27 28 28 6 6 29 29 9 9 30 30 8 8 31 31 13 13 32 32 15 15 34 34 1 1 1 35 35 35 36 36 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 12 12 19 19 19 11 11 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 14 14 14 14 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 2 5 21 35 36 8 10 18 37 19 38 39 19 38 39 40 41 42 40 41 42 43 44 45 43 44 45 9 13 9 13 9 13 11 15 11 15 11 15 1 2 1 2 1 2 7 14 7 14 16 29 16 29 6 14 6 14 6 14 11 27 28 11 27 28 11 27 28 3 10 3 10 18 31 18 31 17 30 17 30 3 8 3 8 3 8 17 32 17 32 16 33 16 33 20 34 20 34 14 33 14 33 3 37 3 37 4 38 39 4 38 39 4 38 2.2436 -177.2452 168.5583 -71.8126 46.4153 0.1527 177.6858 -0.3273 179.6822 -158.0197 79.0028 -39.4307 74.0554 -48.9221 -167.3557 174.7316 -64.7253 56.4333 -56.5037 64.0394 -174.8019 -58.1092 63.2139 -176.3738 173.6063 -65.0706 55.3417 35.6555 -145.6269 -92.4738 86.2438 154.741 -26.5414 -55.9798 126.1841 73.1688 -104.6673 -175.4597 6.7042 -138.0489 42.492 88.7037 -90.7554 -23.7535 156.7874 -3.4212 178.5475 177.9128 -0.1185 -178.7002 1.1632 0.1282 179.9915 24.2976 -157.6299 146.6164 -35.3112 -99.4174 78.6551 -71.923 169.9076 51.6092 165.9621 47.7927 -70.5057 51.9278 -66.2416 175.46 -177.9634 4.6237 -0.1044 -177.5173 178.1591 -1.6204 0.2205 -179.559 0.0735 -179.8125 -178.1712 1.9428 -112.4361 65.1194 6.8842 -175.5603 125.128 -57.3165 -0.084 179.994 -179.9469 0.1311 -0.03 -179.8611 179.8549 0.0238 -0.3783 179.7218 179.3997 -0.5002 0.0329 179.8634 179.9546 -0.215 0.4417 -179.5684 -179.6576 0.3323 176.1727 -58.8641 57.4309 57.9254 -177.1114 -60.8164 -64.9731 59.9901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2154999999998 AuxInfo=1/0/N:22,23,17,16,18,14,13,15,7,10,20,21,19,9,6,8,11,5,12,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,19.3,20.2,22.1/rA:45OO1N2NCC3CC3C3CC3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s6s7;s7;s3s8s10;s1s2s5;s6;s9;s8;s13;s14s16;s15;s1;s3s18;s4s19;s4;s4;s5;s7;s7;s10;s10;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310253 0.000000 4.528167 5.174814 0.000000 3.687892 5.086740 7.275821 0.000000 2.342207 2.410951 3.811459 6.027323 0.000000 3.689783 2.778384 4.488569 7.292982 1.521937 0.000000 4.831384 3.823198 3.425177 8.097010 3.205638 2.616136 0.000000 2.802623 3.500093 2.423753 6.271509 1.511170 2.570107 3.130315 0.000000 4.618960 3.378902 4.351776 8.107094 2.610537 1.411272 1.515665 3.150507 0.000000 3.936378 3.447158 2.430780 6.925952 2.966019 3.129236 1.524011 2.513627 2.621532 0.000000 3.532011 3.888738 1.357867 6.668200 2.549153 3.209244 2.497994 1.395956 3.189857 1.501594 0.000000 1.363605 1.223573 4.419347 4.804111 1.502259 2.500743 3.787667 2.497863 3.384148 3.215619 3.168871 0.000000 4.431723 3.440545 5.819380 7.900723 2.490630 1.415556 3.871690 3.730474 2.427406 4.534165 4.571247 3.303502 0.000000 5.900707 4.385321 5.601113 9.336496 3.872240 2.428833 2.468577 4.509284 1.414592 3.854829 4.537266 4.600979 2.758964 0.000000 3.392720 4.661485 2.782731 6.549810 2.527515 3.642223 4.387604 1.401056 4.358660 3.776708 2.386417 3.516365 4.536410 5.624662 0.000000 5.753538 4.434699 6.794952 9.148826 3.801923 2.457159 4.332919 4.932825 2.825104 5.334398 5.589122 4.544162 1.393624 2.399755 5.765673 0.000000 6.382276 4.836874 6.701949 9.805599 4.343990 2.827643 3.783236 5.249015 2.455875 5.059819 5.575211 5.080247 2.400996 1.393191 6.227793 1.384660 0.000000 4.427314 5.797804 2.409722 7.170845 3.807687 4.824411 4.990285 2.423564 5.287533 4.244665 2.744348 4.689130 5.809696 6.534195 1.389627 6.961039 7.275491 0.000000 1.431101 2.722115 5.545981 2.447784 3.672542 4.860429 5.801974 4.150078 5.680963 4.803001 4.643547 2.363078 5.523572 6.898670 4.737097 6.764267 7.372170 5.633558 0.000000 4.862621 5.957397 1.349821 7.480905 4.256179 5.115865 4.549152 2.745130 5.233012 3.669700 2.313145 5.003918 6.305269 6.475132 2.371749 7.361383 7.434352 1.380799 5.948115 0.000000 2.399509 4.216650 6.054267 1.455306 4.725420 6.084486 6.994958 4.898046 6.963574 5.849916 5.415292 3.662199 6.736930 8.243921 5.109398 8.046388 8.723227 5.783208 1.520343 6.189062 0.000000 4.801624 6.460991 8.049768 1.464971 7.122432 8.483180 9.292692 7.199377 9.343920 8.052005 7.618131 6.041609 9.083563 10.617365 7.238090 10.379269 11.087015 7.688594 3.754777 8.058387 2.402493 0.000000 4.172704 5.149828 7.214967 1.464912 6.401122 7.555144 7.924433 6.563623 8.142470 6.681927 6.667358 5.084259 8.316724 9.352934 7.044003 9.492109 9.966030 7.570619 2.865508 7.618394 2.402664 2.402655 0.000000 2.532746 3.043662 4.528884 6.086408 1.101214 2.108878 4.214772 2.105180 3.426097 4.036328 3.405756 2.068987 2.489027 4.519003 2.534146 3.873728 4.706037 3.922312 3.876907 4.688262 4.744226 7.074728 6.697492 0.000000 5.492222 4.140618 4.241533 8.522253 4.081891 3.372867 1.098794 4.144777 2.122943 2.115856 3.412564 4.395191 4.490001 2.602862 5.443517 4.731749 3.959723 6.017270 6.277481 5.465140 7.548876 9.781894 8.192899 5.114731 0.000000 5.591076 4.836142 3.284084 8.921170 3.807687 3.210910 1.099003 3.425760 2.121070 2.150012 2.704467 4.644688 4.381772 2.786041 4.458393 4.738878 4.088276 4.843506 6.663539 4.306895 7.751781 10.041131 8.782493 4.710766 1.763417 0.000000 4.759790 4.339098 2.464460 7.387484 4.038503 4.198018 2.138115 3.398566 3.517244 1.098078 2.122282 4.184740 5.594612 4.586788 4.507686 6.309405 5.887743 4.687929 5.469776 3.812231 6.410986 8.459422 6.965497 5.092755 2.362704 2.475168 0.000000 3.338204 2.614608 3.190029 6.104940 2.881103 3.191615 2.183497 2.820253 2.915056 1.093173 2.154354 2.605425 4.514542 4.142286 4.144006 5.379712 5.228396 4.780549 3.979490 4.347729 5.142922 7.319960 5.792002 3.956665 2.496199 3.076744 1.742310 0.000000 4.251931 3.637547 6.277376 7.562764 2.661767 2.176296 4.779848 3.977725 3.419891 5.219058 5.049359 3.350496 1.088723 3.847318 4.549667 2.132001 3.373669 5.898181 5.311632 6.595302 6.403090 8.671808 8.155034 2.217532 5.455736 5.298819 6.310739 5.105908 0.000000 6.724370 5.147260 5.901547 10.074248 4.772690 3.418878 2.626333 5.217970 2.172162 4.122986 4.986166 5.438148 3.847680 1.088943 6.353795 3.375273 2.135374 7.116052 7.667201 6.872452 9.021048 11.369170 9.964576 5.507154 2.409920 2.748063 4.627637 4.504348 4.935824 0.000000 3.505655 4.913167 3.869722 6.576363 2.742575 3.864877 5.151284 2.166293 4.837026 4.672867 3.384468 3.728245 4.447433 6.013380 1.087141 5.712097 6.390685 2.138507 4.847475 3.356929 5.122657 7.194698 7.276791 2.284799 6.209731 5.268077 5.493679 4.923031 4.215727 6.853383 0.000000 6.460916 5.195363 7.800351 9.727817 4.644359 3.436185 5.418213 5.835710 3.910770 6.400529 6.598139 5.322948 2.154016 3.388107 6.549228 1.085733 2.147736 7.779073 7.417774 8.287849 8.662778 10.934589 10.162570 4.519751 5.789950 5.799248 7.387689 6.402461 2.447362 4.272944 6.351181 0.000000 7.444511 5.804270 7.653730 10.814699 5.429387 3.913248 4.621947 6.309699 3.435076 5.987755 6.576277 6.130732 3.389310 2.153944 7.266487 2.148062 1.085669 8.276871 8.392658 8.402196 9.766936 12.116339 10.946664 5.763325 4.637511 4.830350 6.735240 6.174423 4.270368 2.453033 7.418203 2.480557 0.000000 5.166850 6.724737 3.384463 7.644986 4.684364 5.718675 6.037177 3.411471 6.263849 5.327770 3.827902 5.567534 6.573236 7.463809 2.158406 7.723874 8.118862 1.083800 6.327774 2.152154 6.272571 7.987974 8.161944 4.605236 7.075919 5.829310 5.741304 5.849378 6.547927 8.066119 2.473949 8.466320 9.102462 0.000000 2.069613 2.684698 6.443498 2.708674 4.010389 5.006450 6.249893 4.807235 5.909523 5.450448 5.418875 2.634270 5.420293 6.990864 5.438440 6.580627 7.287766 6.472709 1.096829 6.873178 2.164475 4.061386 3.241837 4.086531 6.659071 7.176941 6.194631 4.569199 5.105993 7.809334 5.408824 7.113743 8.258209 7.154354 0.000000 2.037517 2.650682 5.349947 2.756413 3.968207 5.011773 5.477307 4.325155 5.578990 4.383780 4.490945 2.594163 5.841394 6.787323 5.110133 6.995327 7.413064 5.890781 1.094416 5.952335 2.180273 4.120515 2.574051 4.437159 5.805237 6.384690 4.897627 3.449021 5.819540 7.433666 5.427030 7.737958 8.407168 6.684669 1.789317 0.000000 5.835041 6.975828 2.060841 8.167673 5.339984 6.162555 5.371815 3.829093 6.182851 4.491379 3.274130 6.046115 7.355863 7.372365 3.369173 8.371077 8.377573 2.149892 6.831870 1.084901 6.940780 8.624678 8.244801 5.759358 6.214923 5.011117 4.417153 5.205321 7.659901 7.676491 4.271575 9.301392 9.310182 2.499341 7.804209 6.785736 0.000000 2.624251 4.621291 5.394321 2.126172 4.781408 6.215000 6.833313 4.607533 6.993399 5.556406 4.972780 3.918986 7.033041 8.346457 4.691675 8.370305 8.956340 5.131084 2.153766 5.437673 1.098567 2.677610 2.710776 4.887988 7.435206 7.486953 6.000309 4.979631 6.787767 9.064894 4.843830 9.069372 10.022649 5.583836 3.068894 2.522688 6.088591 0.000000 2.615736 4.601902 6.433512 2.104709 4.774575 6.166595 7.414100 5.018590 7.210498 6.379577 5.775656 3.905711 6.649653 8.463775 5.011205 7.988096 8.808322 5.755154 2.136328 6.391913 1.097832 2.645882 3.361643 4.538523 8.065881 8.119689 7.046317 5.761798 6.156571 9.323927 4.795628 8.508657 9.853401 6.110799 2.486572 3.065795 7.167547 1.752874 0.000000 5.732776 7.192366 9.021024 2.115988 8.072019 9.380702 10.151097 8.210411 10.211224 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0.49013 0.76370 0.94978 0.89853 0.21395 0.16672 0.15801 1.17427 0.81415 0.73371 0.61049 0.82357 0.90854 0.93141 0.02782 0.17029 0.19267 1.17425 0.81430 0.73646 0.67338 0.84637 0.91971 0.93212 0.13270 0.19246 0.20943 1.17424 0.81431 0.73443 0.68903 0.95785 0.94457 0.80125 0.23804 0.21972 0.08225 0.51260 0.23730 0.51649 0.25256 0.51474 0.23677 0.51280 0.24359 0.51724 0.23391 0.52216 0.24576 0.52073 0.24079 0.52096 0.23245 0.52100 0.24645 0.52116 0.24602 0.51844 0.24543 0.51468 0.24295 0.52099 0.24058 0.52265 0.23140 0.51772 0.28810 0.51827 0.24621 0.51645 0.25161 0.51798 0.28737 0.51696 0.25306 0.51908 0.23692 0.51706 0.28361 0.51585 0.25777 -1.7734 -0.8237 1.9293 2.7470 -119.2902 -143.1311 -127.9304 6.2821 -0.3555 -2.5378 10.8271 -13.0139 2.1868 6.2821 -0.3555 -2.5378 3.0335 -37.4775 17.9152 29.9556 15.1749 -29.3073 14.8016 5.4775 45.6371 14.3642 -7137.9368 -2721.3992 -1024.6084 185.6620 -23.0908 123.2850 -71.4201 -24.9128 -19.8485 -1822.7552 -1426.1744 -641.1278 -5.3303 47.7251 13.5069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:22,23,17,16,18,14,13,15,7,10,20,21,19,9,6,8,11,5,12,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,19.3,20.2,22.1/rA:45OO1N2NCC3CC3C3CC3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s6s7;s7;s3s8s10;s1s2s5;s6;s9;s8;s13;s14s16;s15;s1;s3s18;s4s19;s4;s4;s5;s7;s7;s10;s10;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328231 0.000000 5.178068 4.794850 0.000000 3.749165 5.177379 8.112781 0.000000 2.402995 2.513840 3.861648 6.145949 0.000000 3.633387 3.029959 4.589207 7.324277 1.538702 0.000000 5.289057 3.871723 3.491688 8.786785 3.258964 2.640286 0.000000 3.170413 3.320245 2.448933 6.640481 1.532527 2.645665 3.174424 0.000000 4.779157 3.582570 4.467503 8.407162 2.652132 1.426413 1.530499 3.232152 0.000000 4.605291 3.228424 2.452498 7.829943 3.044553 3.163101 1.547333 2.562836 2.642421 0.000000 4.138280 3.581350 1.371086 7.390553 2.597807 3.277660 2.533681 1.426149 3.262945 1.513012 0.000000 1.397309 1.249674 4.462127 4.918820 1.547606 2.548343 3.968890 2.509226 3.502076 3.385053 3.234601 0.000000 4.052015 3.810239 5.944886 7.541730 2.489494 1.423413 3.907990 3.817148 2.453427 4.570959 4.654201 3.276976 0.000000 5.934091 4.651406 5.767396 9.492523 3.910515 2.442425 2.499875 4.617320 1.423589 3.876404 4.638541 4.688928 2.780434 0.000000 3.615829 4.463894 2.823009 6.724331 2.542196 3.755617 4.452256 1.414739 4.480805 3.838919 2.435611 3.467495 4.678660 5.794738 0.000000 5.380447 4.842178 6.972192 8.743435 3.822465 2.480335 4.389382 5.052645 2.865535 5.382578 5.706053 4.539287 1.407435 2.432284 5.955509 0.000000 6.203571 5.200979 6.894367 9.659987 4.383895 2.853647 3.829922 5.379662 2.484395 5.096467 5.697877 5.128971 2.429398 1.407482 6.433310 1.412748 0.000000 4.791799 5.507356 2.441016 7.527506 3.844388 4.964174 5.069819 2.448042 5.439848 4.302835 2.791558 4.655569 5.990082 6.752968 1.411820 7.204455 7.537909 0.000000 1.494498 2.757900 6.155676 2.483768 3.800716 4.903642 6.347120 4.473311 5.932372 5.508606 5.211899 2.457076 5.260527 7.029285 4.905767 6.483615 7.284742 5.919098 0.000000 5.423801 5.596648 1.364490 8.156181 4.315485 5.257470 4.632320 2.783460 5.387825 3.713411 2.351839 5.016200 6.484667 6.696370 2.420704 7.604072 7.695112 1.411377 6.440353 0.000000 2.416618 4.237084 6.913830 1.480405 4.784759 6.038329 7.601375 5.270581 7.182403 6.709192 6.146281 3.712825 6.293083 8.313149 5.308471 7.567853 8.499866 6.197687 1.533456 6.916328 0.000000 4.837159 6.528114 9.230829 1.477442 7.204996 8.404529 10.045092 7.689672 9.584590 9.128463 8.561161 6.127892 8.485333 10.649231 7.570982 9.680537 10.711394 8.336199 3.777155 9.112352 2.458435 0.000000 4.432008 5.453322 8.029849 1.478773 6.705339 7.932491 8.995500 6.967058 8.854320 7.854018 7.469055 5.401889 8.367433 10.011246 7.091920 9.587027 10.355758 7.692605 3.109034 8.115564 2.472468 2.447066 0.000000 2.341983 3.275258 4.566063 5.961782 1.104370 2.133247 4.241563 2.117635 3.455344 4.108355 3.447838 2.108333 2.507961 4.548290 2.530114 3.902274 4.746557 3.940313 3.826997 4.732568 4.531417 6.840158 6.714792 0.000000 6.062584 4.323038 4.288613 9.415552 4.203101 3.434891 1.106780 4.222624 2.141006 2.160992 3.456611 4.686930 4.556042 2.585732 5.528411 4.789494 3.971999 6.094916 6.977150 5.527899 8.324917 10.733343 9.553734 5.211592 0.000000 5.979224 4.837952 3.335629 9.548651 3.777979 3.205349 1.110006 3.390910 2.157111 2.168234 2.699852 4.753182 4.405706 2.908807 4.441442 4.826137 4.208733 4.858757 7.145662 4.354329 8.293100 10.751272 9.765378 4.630052 1.768013 0.000000 5.523817 4.072068 2.456825 8.512790 4.117445 4.239341 2.173236 3.436003 3.549583 1.102966 2.118006 4.361600 5.640258 4.623882 4.552814 6.369879 5.937652 4.719611 6.298370 3.820638 7.472449 9.840773 8.369230 5.162941 2.401393 2.528594 0.000000 4.042305 2.304674 3.222973 7.071150 2.948626 3.150141 2.177976 2.869909 2.848853 1.104714 2.172346 2.781346 4.457764 4.045411 4.209240 5.307638 5.135516 4.847806 4.742155 4.403910 6.057891 8.430045 7.073094 4.040859 2.556131 3.081517 1.790434 0.000000 3.640392 3.994919 6.357875 6.928692 2.619976 2.174414 4.805427 4.020593 3.442800 5.240836 5.096824 3.248371 1.097725 3.878159 4.640720 2.164332 3.421557 6.025445 4.831331 6.723953 5.674983 7.739689 7.895172 2.205483 5.528927 5.290828 6.339353 5.050735 0.000000 6.846915 5.356242 6.058165 10.366409 4.810078 3.431596 2.634997 5.314263 2.169366 4.118661 5.071018 5.538430 3.877905 1.097473 6.515714 3.424254 2.165553 7.328301 7.888823 7.085587 9.219447 11.575313 10.788183 5.534140 2.320490 2.898135 4.638398 4.385176 4.975629 0.000000 3.462778 4.794211 3.919174 6.436063 2.731709 3.961275 5.203917 2.176865 4.941454 4.733549 3.434348 3.635841 4.577684 6.164587 1.096182 5.887226 6.580449 2.181030 4.788314 3.422748 4.978676 7.119807 6.998900 2.252768 6.291354 5.232209 5.542184 4.983102 4.299624 6.999534 0.000000 5.956012 5.635639 7.988540 9.096564 4.664423 3.467354 5.484422 5.960949 3.960778 6.456202 6.722983 5.294125 2.176050 3.432355 6.749249 1.095337 2.186037 8.038849 6.987338 8.546628 7.972742 9.923254 10.058186 4.550905 5.859165 5.896148 7.455561 6.335144 2.492080 4.338054 6.538764 0.000000 7.249654 6.181461 7.868575 10.628036 5.479128 3.949157 4.674727 6.454848 3.470085 6.027000 6.712175 6.184053 3.429395 2.175719 7.495716 2.184459 1.095624 8.571361 8.281119 8.693626 9.507355 11.667050 11.341168 5.814119 4.637434 4.979113 6.787589 6.076129 4.334977 2.493323 7.633286 2.530697 0.000000 5.457591 6.453527 3.422227 7.880423 4.731066 5.879216 6.126899 3.448764 6.435370 5.395897 3.885401 5.527160 6.784938 7.711918 2.190591 8.006213 8.420339 1.094365 6.533271 2.182093 6.577358 8.527218 8.065500 4.633540 7.160772 5.851181 5.779668 5.929008 6.707804 8.309344 2.534475 8.771120 9.442691 0.000000 2.127586 2.879277 6.951280 2.741639 4.211263 5.034527 6.636017 5.153985 6.054137 5.972037 5.887854 2.821379 5.171067 6.983225 5.727186 6.248336 7.086677 6.839979 1.103557 7.346030 2.188291 3.967819 3.526618 4.232572 7.163768 7.518238 6.800718 5.112372 4.721575 7.854874 5.567528 6.643708 8.009482 7.494044 0.000000 2.120392 2.560974 5.796957 2.832021 4.070725 5.169038 6.155798 4.505430 5.988391 5.130329 4.952787 2.631355 5.758077 7.141245 5.054364 6.956155 7.578727 5.901260 1.103827 6.196146 2.218069 4.267543 2.901315 4.354646 6.698126 6.989120 5.774794 4.292146 5.510101 7.891787 5.161674 7.573282 8.576686 6.584086 1.793969 0.000000 6.430093 6.587455 2.089735 8.929389 5.411001 6.320424 5.470418 3.879056 6.356736 4.542001 3.322545 6.065237 7.557252 7.623446 3.427836 8.644538 8.672412 2.188770 7.362165 1.096396 7.754363 9.846544 8.773852 5.813999 6.280830 5.090501 4.429322 5.269151 7.808896 7.923265 4.350317 9.594592 9.641945 2.533889 8.306256 7.050017 0.000000 2.637737 4.542448 6.355730 2.173912 4.766207 6.176600 7.545389 4.929272 7.282087 6.538472 5.772943 3.894555 6.595848 8.517665 4.743799 7.945625 8.824492 5.448626 2.176477 6.193476 1.119157 2.920394 2.704294 4.513615 8.340334 8.129724 7.232514 6.019326 6.024218 9.394766 4.448643 8.432137 9.874748 5.727001 3.104876 2.561428 6.951493 0.000000 2.602278 4.676410 7.381883 2.108260 4.835550 6.007940 7.883478 5.483126 7.276732 7.163696 6.545171 3.973888 6.036007 8.324481 5.421728 7.278609 8.346348 6.425859 2.151135 7.310555 1.105200 2.545077 3.399060 4.350916 8.658222 8.531831 8.022646 6.574788 5.264144 9.301317 4.886945 7.556621 9.326722 6.734653 2.506666 3.101681 8.193102 1.789709 0.000000 5.761436 7.249236 10.131335 2.119261 8.156718 9.309907 10.891611 8.664973 10.449770 9.947849 9.466743 6.986011 9.377993 11.483716 8.606902 10.525878 11.536798 9.348825 4.559302 10.061354 3.406861 1.104694 2.668499 7.847226 11.519105 11.645771 10.619366 9.186047 8.651589 12.387467 8.195864 10.744358 12.465209 9.553625 4.608415 4.921993 10.771049 3.906249 3.573323 0.000000 5.171965 7.020914 9.147174 2.181076 7.447665 8.759710 10.326385 7.740678 9.947778 9.342344 8.617260 6.505076 8.920681 11.088210 7.432038 10.183736 11.212725 8.051381 4.292402 8.874417 2.814851 1.119760 2.795921 7.036368 11.080797 10.947249 10.015927 8.740031 8.167407 12.012845 6.957051 10.466659 12.206207 8.111824 4.711848 4.722506 9.526000 2.845228 2.913777 1.797774 0.000000 4.829105 6.649870 9.528251 2.123236 7.123373 8.231146 10.108456 7.761145 9.490745 9.335866 8.763671 6.150678 8.133679 10.472640 7.629503 9.272742 10.396227 8.514976 3.948359 9.399804 2.687008 1.104289 3.400856 6.629982 10.822532 10.802238 10.137836 8.659727 7.295526 11.449639 7.054494 9.406200 11.316051 8.694887 3.976076 4.670015 10.197610 3.301554 2.305211 1.786093 1.800754 0.000000 4.127604 4.706561 7.437002 2.134647 6.248392 7.400395 8.245843 6.501317 8.195142 7.074856 6.846454 4.857317 7.942000 9.342348 6.814276 9.124036 9.773787 7.420346 2.786818 7.684611 2.730922 3.405870 1.103273 6.430309 8.723794 9.062932 7.533863 6.235417 7.600413 10.053230 6.869284 9.670672 10.747482 7.922684 3.193839 2.232927 8.358308 2.990555 3.772826 3.655354 3.825936 4.235582 0.000000 4.737722 5.913356 7.786963 2.175536 6.896542 8.243028 9.185034 6.929096 9.156092 7.952769 7.400188 5.737193 8.778425 10.396970 6.873161 10.067528 10.821373 7.294847 3.641023 7.721517 2.812182 2.796324 1.119923 6.882026 9.807288 9.862510 8.404413 7.284131 8.310018 11.161769 6.800065 10.588812 11.846173 7.556619 4.296390 3.384207 8.278599 2.581250 3.734601 3.121997 2.682588 3.816398 1.799319 0.000000 5.435860 6.325172 9.071244 2.118861 7.731435 8.900515 9.956180 8.044265 9.803928 8.819912 8.512564 6.376406 9.280933 10.914230 8.195347 10.450390 11.222776 8.787261 4.038659 9.182779 3.416413 2.658177 1.104252 7.743603 10.456800 10.764284 9.302499 7.988897 8.795354 11.677792 8.091487 10.876157 12.176389 9.146498 4.250371 3.827274 9.814761 3.745548 4.213593 2.400303 3.098924 3.651053 1.780259 1.800317 0.000000 0.3404614 0.1525047 0.1209437 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= 263 263 263 263 263 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14189 LenP2D= 44182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.31D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 264 264 264 264 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -995.430722451902 -995.561101879953 -0.130379428051 -995.654988759777 -0.093886879823 -994.945674344338 0.709314415438 -995.754842752933 -0.809168408594 -995.809017856656 -0.054175103724 -995.819343907744 -0.010326051088 -995.819749480917 -0.000405573172 -995.819821413493 -0.000071932576 -995.819836714514 -0.000015301021 -995.819962743546 -0.000126029032 -995.819962865808 -0.000000122262 -995.819963233327 -0.000000367520 -995.819963448881 -0.000000215554 -995.819963495222 -0.000000046341 -995.819963497387 -0.000000002166 -995.819963497647 -0.000000000260 -995.819963497666 -0.000000000019 -995.819963497695 -0.000000000029 -995.819963498 19 9.922757046054e+02 -6.128502127268e+03 2.235766107013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367654. IVT= 247704 IEndB= 247704 NGot= 4160749568 MDV= 3450780215 LenX= 3450780215 LenY= 3450704698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.97728748e-01 -3.24069881e-01 7.59044842e-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 8 8 7 7 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 0.001089447 -0.014341258 0.017346723 -0.006289427 0.032568995 -0.026362565 0.000978740 -0.001737851 -0.007938837 -0.006086488 0.007685176 -0.001707914 0.014457027 -0.007371950 0.010219785 -0.000660144 0.005225016 0.004431778 0.000223047 0.006119724 -0.003579639 -0.002651053 0.002602004 0.014908091 0.003960693 -0.002603247 -0.003971015 -0.003926395 -0.007051505 -0.004433665 0.002316407 0.001017358 -0.019865073 0.014058088 -0.017813931 0.010059172 -0.004622369 -0.002920447 0.001899092 -0.000006036 -0.001507275 -0.002283183 -0.000129864 0.010038143 0.011688870 -0.003732976 0.008626772 0.014302728 0.013238281 0.000207100 -0.009994635 -0.003289674 -0.002838847 0.015272946 -0.016875999 0.009285415 -0.008926179 0.000333110 -0.018556769 -0.014855688 0.010547339 0.002855253 0.009184642 -0.003444438 0.008172781 0.006155315 -0.007173549 0.012599710 -0.007058288 -0.001170576 -0.001010631 0.004919825 0.004508791 0.001790484 -0.004284158 0.002483927 -0.006277586 -0.001207076 -0.000391016 -0.004832378 -0.001275882 -0.002195283 0.009345058 0.000805887 -0.005362179 -0.000551311 0.004162888 0.000976318 -0.002807124 -0.005663341 -0.000421462 0.004704866 0.005030782 0.001563859 0.004580198 0.004849299 0.006285041 0.002846789 -0.001346197 -0.001554461 -0.004896536 0.004743677 -0.001975623 0.006279759 -0.001702575 -0.001826275 0.003246792 -0.006680557 -0.001112952 -0.008356449 -0.001170890 0.001577621 -0.014176444 -0.004903014 -0.001726355 0.002319742 0.005626504 -0.003590873 0.002767188 -0.003525728 -0.003017661 -0.014309431 -0.002377159 0.001836218 -0.000191128 0.006087265 0.005982490 0.001708789 -0.001375107 0.002702716 -0.013174554 -0.005963166 -0.005886032 0.000733538 0.000756262 0.032568995 0.007958100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -995.837667563436 -995.837679671191 -0.000012107755 -995.837679246670 0.000000424521 -995.837679753373 -0.000000506703 -995.837679771372 -0.000000017999 -995.837679776941 -0.000000005569 -995.837679777434 -0.000000000493 -995.837679777438 -0.000000000004 -995.837679777461 -0.000000000023 -995.837679777 9 9.908720602546e+02 -6.039813722013e+03 2.192374928196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367654. IVT= 247704 IEndB= 247704 NGot= 4160749568 MDV= 3450780215 LenX= 3450780215 LenY= 3450704698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 -18.811050 -18.766088 -13.997934 -13.995124 -10.033592 -9.954133 -9.943542 -9.937399 -9.935453 -9.929662 -9.928891 -9.923946 -9.920789 -9.916760 -9.916610 -9.915860 -9.915150 -9.904671 -9.904495 -9.903749 -9.900730 -9.899714 -9.886693 -1.012302 -0.935672 -0.864591 -0.842812 -0.787691 -0.754190 -0.729464 -0.713484 -0.695787 -0.688001 -0.661245 -0.641596 -0.634791 -0.599616 -0.591488 -0.566064 -0.542338 -0.540944 -0.526875 -0.519505 -0.503406 -0.466201 -0.455463 -0.451889 -0.445620 -0.431856 -0.421325 -0.419991 -0.416002 -0.412251 -0.403961 -0.402974 -0.392952 -0.385271 -0.378322 -0.362574 -0.361232 -0.358473 -0.353039 -0.351425 -0.346737 -0.342253 -0.333272 -0.329091 -0.327189 -0.321277 -0.315165 -0.310478 -0.303900 -0.298035 -0.293797 -0.286999 -0.261334 -0.257535 -0.242142 -0.224643 -0.216442 -0.213981 -0.199894 -0.168212 -0.068233 -0.053568 -0.045836 -0.037304 -0.028298 0.036873 0.072372 0.079000 0.083088 0.092441 0.096434 0.100358 0.102215 0.107179 0.111665 0.118046 0.122128 0.128499 0.129437 0.133473 0.136138 0.136494 0.142810 0.148360 0.151907 0.157851 0.161888 0.169266 0.169586 0.176300 0.181208 0.186794 0.188802 0.191638 0.196173 0.196794 0.206032 0.208658 0.215651 0.218550 0.223612 0.225288 0.232945 0.236770 0.247566 0.250881 0.259165 0.260290 0.265760 0.270936 0.273788 0.283944 0.289634 0.294729 0.298034 0.310482 0.316907 0.323740 0.328783 0.334385 0.338046 0.341837 0.344936 0.346573 0.349624 0.352904 0.355765 0.359497 0.366024 0.368073 0.372324 0.376227 0.380056 0.387424 0.392419 0.394736 0.398408 0.399638 0.406748 0.412532 0.419004 0.424551 0.435512 0.441903 0.454085 0.462893 0.467195 0.470675 0.476851 0.492858 0.501180 0.514834 0.518952 0.533124 0.546269 0.548674 0.559847 0.570230 0.578830 0.590138 0.594161 0.612808 0.630960 0.633707 0.639783 0.648454 0.665649 0.676864 0.690960 0.705082 0.713164 0.719490 0.748766 0.766664 0.770386 0.787781 0.795344 0.807288 0.823382 0.831162 0.855231 0.859960 0.887011 0.900374 0.906539 0.906743 0.921865 0.926209 0.934487 0.936572 0.954130 0.969657 0.984461 0.992508 1.006725 1.017758 1.030428 1.046078 1.057445 1.065476 1.077502 1.091695 1.099520 1.112892 1.117136 1.124013 1.132467 1.144352 1.147089 1.171961 1.183265 1.204371 1.228280 1.234398 1.250227 1.258380 1.267594 1.312202 1.354677 1.360104 1.377752 1.445723 1.466860 1.478081 1.496111 1.545264 1.701403 1.767136 22.301559 22.407295 22.463809 22.487314 22.525178 22.547695 22.558543 22.584553 22.586742 22.588459 22.624875 22.627520 22.675035 22.685943 22.703142 22.715038 22.733703 22.752146 22.794736 31.509801 31.541352 41.508660 41.555081 29.115541 29.116599 22.050465 22.045900 15.956114 15.958249 15.954341 15.954549 15.955402 15.953620 15.957804 15.954420 15.954933 15.954978 15.955172 15.957888 15.957758 15.954227 15.955337 15.955773 15.954280 15.956778 15.954987 2.488231 2.814809 1.803118 1.758086 1.480962 1.583942 1.508695 1.599287 1.591993 1.643612 1.601972 1.418049 1.625477 1.620514 1.536052 1.511317 1.486291 1.607772 1.430082 1.446938 1.661222 1.302767 1.159868 1.226429 1.094566 1.398187 1.602568 1.418754 1.357223 1.220860 1.205683 1.256304 1.721869 1.202175 1.270749 1.337748 1.310316 1.321798 1.237780 1.166548 1.354430 1.317603 1.221703 1.189170 1.478101 1.387828 1.305757 1.450836 1.683844 1.414799 1.409507 1.443742 2.182459 1.474271 1.828226 1.324836 1.665016 1.234464 1.886134 1.667578 1.806265 1.664937 1.745607 1.413230 1.711251 2.027131 1.490113 1.659763 1.287154 1.394093 1.448899 1.276993 1.388728 1.237157 1.230281 1.240547 1.327951 1.364891 1.250279 1.343809 1.235061 1.240766 1.340988 1.146854 1.259175 1.206049 1.557125 1.167427 1.503101 1.249549 1.149345 1.227638 1.274140 1.561410 1.601934 1.458466 1.489869 1.668701 1.507925 1.363975 1.375604 1.182009 1.448469 1.261637 1.399596 1.215307 1.446329 1.381396 1.454857 1.337209 1.922346 1.248881 1.433050 1.390734 1.353741 1.450376 1.297789 1.736863 1.586293 1.945201 1.405863 2.016092 1.977293 1.716107 1.925729 2.002164 1.706653 1.752905 1.974361 1.992610 1.967841 1.956851 1.785523 1.790442 1.894022 1.865304 2.289311 2.055856 2.134294 2.077107 1.967567 2.129491 1.918635 1.654675 2.300288 2.108009 2.095048 2.343861 1.895235 2.202455 2.102324 2.200929 2.040757 1.774303 2.212726 2.000612 2.614408 2.167132 2.452216 2.968990 2.001074 2.174134 3.188932 2.345131 2.369825 2.195267 1.960043 2.186793 2.021087 2.233842 2.430103 2.074648 2.490321 2.456681 2.466603 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13241 0.85926 0.95174 0.89907 0.98875 1.23053 1.19341 0.17324 0.44145 0.39737 1.13253 0.85914 0.97649 0.85607 1.29009 1.03955 1.04776 0.44020 0.35392 0.22834 1.15979 0.83027 0.89075 0.75367 0.87149 0.95466 1.09063 0.26155 -0.04870 0.25018 1.15938 0.83098 0.83171 0.72213 0.90519 1.18645 0.91961 0.08997 0.37404 0.07122 1.17423 0.81382 0.71021 0.83260 0.86931 0.87081 0.92191 0.10036 0.08732 0.14474 1.17438 0.81382 0.74796 0.44587 0.86138 0.85685 0.86205 -0.12527 0.01825 0.00551 1.17426 0.81416 0.72247 0.66663 0.88332 0.89662 0.89440 0.15578 0.18429 0.17045 1.17437 0.81382 0.75296 0.39732 0.81001 0.88192 0.89854 0.14982 -0.21201 -0.10530 1.17442 0.81382 0.75468 0.44991 0.88441 0.84930 0.83469 -0.11993 0.03477 0.03289 1.17420 0.81410 0.71776 0.70635 0.87517 0.93338 0.89026 0.11654 0.16106 0.16161 1.17445 0.81380 0.76357 0.42539 0.78046 0.87130 0.89138 0.19151 0.01278 0.12441 1.17467 0.81379 0.80264 0.28636 0.82809 0.75651 0.83722 0.05529 0.14117 0.06909 1.17439 0.81399 0.75348 0.54116 0.90143 0.85619 0.85622 0.17127 0.12756 0.20693 1.17438 0.81400 0.75205 0.55376 0.89333 0.85972 0.86130 0.15612 0.10998 0.20200 1.17442 0.81402 0.75806 0.53821 0.77352 0.92552 0.90693 0.22297 0.03349 0.20684 1.17440 0.81414 0.75325 0.53436 0.88488 0.86834 0.85731 0.03097 0.17748 0.16118 1.17441 0.81413 0.75465 0.53817 0.90029 0.86246 0.84360 0.13504 0.14388 0.08479 1.17439 0.81414 0.75453 0.51487 0.79264 0.92243 0.90174 0.22175 0.01594 0.07106 1.17444 0.81410 0.75112 0.61537 0.73581 0.93739 0.90355 0.03450 0.18006 0.12207 1.17443 0.81415 0.76925 0.50569 0.77096 0.94055 0.86950 0.20815 0.15658 0.16147 1.17433 0.81419 0.73301 0.62642 0.81018 0.91948 0.90429 0.03124 0.21003 0.13614 1.17431 0.81435 0.73486 0.68297 0.86672 0.93369 0.87124 0.15958 0.21134 0.16314 1.17429 0.81435 0.73402 0.69040 0.93137 0.90172 0.84208 0.21121 0.19040 0.12333 0.51181 0.24588 0.51358 0.26225 0.51044 0.24870 0.51044 0.25669 0.50611 0.21911 0.51772 0.25141 0.51669 0.25062 0.51570 0.24025 0.51613 0.25542 0.51616 0.25537 0.51368 0.25692 0.51115 0.24772 0.51360 0.25338 0.51652 0.24304 0.50966 0.29466 0.51437 0.26300 0.51293 0.26247 0.50910 0.30095 0.51376 0.25847 0.51517 0.25805 0.50809 0.30098 0.51285 0.26126 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 O O N N 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 -0.267216 -0.224092 -0.014292 -0.090690 -0.525313 0.339190 -0.562368 0.438557 0.291041 -0.550434 -0.049057 0.235170 -0.402622 -0.376657 -0.353975 -0.256303 -0.251403 -0.183480 -0.268408 -0.370726 -0.359307 -0.612183 -0.613172 0.242316 0.224172 0.240856 0.232869 0.274773 0.230869 0.232683 0.244046 0.228448 0.228473 0.229401 0.241127 0.233020 0.240441 0.195686 0.222632 0.224597 0.189952 0.227772 0.226785 0.190928 0.225894 0.00000 -8.65789638e-01 -3.12666484e-02 1.15034175e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2006 -0.0795 2.9239 3.6603 -116.4763 -137.3468 -135.3687 6.4903 -3.5508 -0.8248 13.2543 -7.6162 -5.6381 6.4903 -3.5508 -0.8248 -18.4467 -5.2417 48.6316 17.5933 38.8969 -8.2621 6.1849 13.8824 61.5745 0.4322 -7392.5818 -3105.1468 -1054.9221 312.0391 24.8054 413.4475 -238.3178 89.6354 -188.6984 -1931.3281 -1505.8651 -743.8557 -24.9931 70.7904 100.7151 0 -995.8376798 4.038E-9 6.128E-6 9.8542535,-5.6624552,-4.1917984,4.8253994,-2.6399152,-0.6132044 C01 [X(C19H22N2O2)] -0.8657896 -0.0312666 1.1503418 @ 0.000015975 -0.000011041 0.000019252 -0.000002134 -0.000000424 0.000009544 -0.000000785 0.000004633 0.000000957 0.000001207 0.000004909 -0.000007161 -0.000021923 -0.000004147 -0.000004503 0.000010880 -0.000002598 -0.000002569 0.000002016 -0.000003248 -0.000000591 -0.000000941 0.000006642 0.000002050 0.000001992 -0.000003448 0.000002567 -0.000006151 0.000001382 -0.000001356 0.000010297 -0.000011371 0.000003803 0.000010511 0.000000862 -0.000008808 -0.000001240 -0.000000702 -0.000001927 -0.000003257 -0.000002798 -0.000003165 0.000001049 0.000000408 0.000001744 0.000003806 -0.000000269 -0.000002135 0.000001615 -0.000001404 -0.000002036 0.000000223 -0.000001631 -0.000000612 -0.000031551 0.000022878 -0.000012822 -0.000011981 -0.000000870 -0.000000623 0.000015156 -0.000006454 0.000005818 -0.000009348 0.000001212 0.000008947 -0.000003960 -0.000002773 0.000000493 0.000004201 -0.000000507 -0.000002369 -0.000002054 -0.000003216 -0.000002778 -0.000003327 -0.000002142 -0.000001816 -0.000001893 -0.000002208 -0.000002970 0.000001918 -0.000003610 -0.000002489 0.000001784 0.000000626 -0.000000054 0.000001284 -0.000002357 -0.000001860 -0.000001826 0.000000637 0.000000324 0.000001523 -0.000001039 -0.000002697 0.000002139 -0.000003664 -0.000003285 -0.000000483 0.000001231 0.000002751 0.000005442 -0.000002445 -0.000000737 -0.000000636 -0.000003969 0.000002126 0.000000158 -0.000000732 0.000002427 -0.000002163 0.000005265 -0.000001455 -0.000003492 0.000001273 -0.000000525 0.000004640 0.000003412 0.000001203 0.000004761 0.000007332 0.000002863 0.000003156 0.000004970 0.000001065 0.000001117 0.000004275 -0.000000679 0.000000668 0.000005518 -0.000000321 0.000001629 0.000001607 0.000004406 288.2154999999998 AuxInfo=1/0/N:22,23,17,16,18,14,13,15,7,10,20,21,19,9,6,8,11,5,12,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,19.3,20.2,22.1/rA:45OO1N2NCC3CC3C3CC3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s6s7;s7;s3s8s10;s1s2s5;s6;s9;s8;s13;s14s16;s15;s1;s3s18;s4s19;s4;s4;s5;s7;s7;s10;s10;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000036688 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:22,23,17,16,18,14,13,15,7,10,20,21,19,9,6,8,11,5,12,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,19.3,20.2,22.1/rA:45OO1N2NCC3CC3C3CC3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s6s7;s7;s3s8s10;s1s2s5;s6;s9;s8;s13;s14s16;s15;s1;s3s18;s4s19;s4;s4;s5;s7;s7;s10;s10;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3030.inp" -scrdir="/scratch/" chk=000036688-Freq.chk nprocshared=8 mem=31GB #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 000036688 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000256 0.000049 0.066677 0.025725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.614619e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1860.7290127408 274 640 274 83 83 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 45 45 45 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 0 288.2154999999998 AuxInfo=1/0/N:22,23,17,16,18,14,13,15,7,10,20,21,19,9,6,8,11,5,12,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,19.3,20.2,22.1/rA:45OO1N2NCC3CC3C3CC3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s6s7;s7;s3s8s10;s1s2s5;s6;s9;s8;s13;s14s16;s15;s1;s3s18;s4s19;s4;s4;s5;s7;s7;s10;s10;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328231 0.000000 5.178068 4.794850 0.000000 3.749166 5.177379 8.112781 0.000000 2.402995 2.513840 3.861648 6.145950 0.000000 3.633388 3.029959 4.589207 7.324277 1.538701 0.000000 5.289058 3.871724 3.491688 8.786786 3.258964 2.640287 0.000000 3.170413 3.320245 2.448933 6.640482 1.532527 2.645665 3.174424 0.000000 4.779157 3.582570 4.467503 8.407163 2.652132 1.426412 1.530499 3.232152 0.000000 4.605291 3.228425 2.452498 7.829944 3.044553 3.163101 1.547334 2.562836 2.642421 0.000000 4.138280 3.581350 1.371086 7.390554 2.597807 3.277660 2.533681 1.426149 3.262945 1.513012 0.000000 1.397309 1.249674 4.462127 4.918820 1.547606 2.548344 3.968891 2.509226 3.502076 3.385054 3.234601 0.000000 4.052016 3.810239 5.944886 7.541731 2.489494 1.423413 3.907990 3.817148 2.453426 4.570959 4.654201 3.276977 0.000000 5.934091 4.651407 5.767396 9.492524 3.910515 2.442425 2.499875 4.617319 1.423589 3.876404 4.638541 4.688929 2.780433 0.000000 3.615829 4.463895 2.823009 6.724331 2.542196 3.755617 4.452256 1.414739 4.480804 3.838919 2.435611 3.467495 4.678660 5.794738 0.000000 5.380447 4.842179 6.972192 8.743436 3.822465 2.480335 4.389383 5.052645 2.865535 5.382579 5.706053 4.539287 1.407434 2.432285 5.955510 0.000000 6.203571 5.200979 6.894367 9.659988 4.383895 2.853647 3.829922 5.379662 2.484396 5.096467 5.697877 5.128972 2.429398 1.407483 6.433311 1.412748 0.000000 4.791799 5.507357 2.441016 7.527506 3.844388 4.964174 5.069820 2.448042 5.439848 4.302835 2.791558 4.655569 5.990082 6.752968 1.411821 7.204455 7.537910 0.000000 1.494498 2.757900 6.155676 2.483768 3.800716 4.903642 6.347121 4.473312 5.932372 5.508606 5.211900 2.457076 5.260527 7.029286 4.905767 6.483615 7.284742 5.919098 0.000000 5.423801 5.596648 1.364490 8.156181 4.315485 5.257470 4.632320 2.783460 5.387824 3.713411 2.351839 5.016200 6.484666 6.696369 2.420704 7.604072 7.695112 1.411377 6.440354 0.000000 2.416617 4.237084 6.913829 1.480405 4.784759 6.038329 7.601375 5.270581 7.182402 6.709192 6.146281 3.712825 6.293084 8.313149 5.308471 7.567853 8.499866 6.197687 1.533455 6.916328 0.000000 4.837159 6.528114 9.230829 1.477443 7.204996 8.404529 10.045093 7.689672 9.584590 9.128463 8.561162 6.127892 8.485334 10.649231 7.570982 9.680538 10.711394 8.336199 3.777155 9.112352 2.458435 0.000000 4.432008 5.453322 8.029850 1.478773 6.705339 7.932491 8.995500 6.967059 8.854320 7.854019 7.469055 5.401889 8.367434 10.011246 7.091921 9.587027 10.355759 7.692605 3.109034 8.115565 2.472468 2.447066 0.000000 2.341983 3.275258 4.566063 5.961783 1.104371 2.133247 4.241564 2.117635 3.455343 4.108356 3.447838 2.108333 2.507961 4.548289 2.530114 3.902274 4.746557 3.940314 3.826997 4.732568 4.531417 6.840158 6.714793 0.000000 6.062584 4.323038 4.288612 9.415552 4.203100 3.434891 1.106780 4.222623 2.141006 2.160992 3.456611 4.686930 4.556041 2.585731 5.528411 4.789494 3.971999 6.094916 6.977150 5.527899 8.324916 10.733342 9.553734 5.211592 0.000000 5.979223 4.837952 3.335628 9.548651 3.777979 3.205349 1.110005 3.390910 2.157110 2.168233 2.699852 4.753182 4.405706 2.908807 4.441442 4.826138 4.208733 4.858757 7.145663 4.354328 8.293100 10.751272 9.765378 4.630052 1.768012 0.000000 5.523816 4.072068 2.456825 8.512790 4.117444 4.239340 2.173236 3.436003 3.549582 1.102965 2.118006 4.361600 5.640257 4.623881 4.552814 6.369879 5.937652 4.719611 6.298370 3.820637 7.472449 9.840773 8.369230 5.162940 2.401393 2.528593 0.000000 4.042305 2.304673 3.222973 7.071149 2.948626 3.150142 2.177977 2.869910 2.848854 1.104715 2.172347 2.781346 4.457765 4.045411 4.209241 5.307639 5.135516 4.847806 4.742155 4.403910 6.057890 8.430045 7.073094 4.040859 2.556131 3.081517 1.790434 0.000000 3.640392 3.994920 6.357875 6.928693 2.619975 2.174415 4.805427 4.020593 3.442800 5.240836 5.096824 3.248371 1.097726 3.878159 4.640720 2.164333 3.421558 6.025445 4.831331 6.723952 5.674983 7.739689 7.895172 2.205482 5.528927 5.290828 6.339352 5.050735 0.000000 6.846915 5.356242 6.058165 10.366409 4.810077 3.431595 2.634997 5.314263 2.169366 4.118661 5.071018 5.538430 3.877904 1.097472 6.515714 3.424254 2.165552 7.328301 7.888823 7.085587 9.219447 11.575313 10.788183 5.534139 2.320491 2.898135 4.638398 4.385176 4.975629 0.000000 3.462777 4.794211 3.919174 6.436063 2.731710 3.961275 5.203917 2.176866 4.941454 4.733549 3.434348 3.635840 4.577684 6.164588 1.096182 5.887226 6.580450 2.181031 4.788314 3.422748 4.978676 7.119807 6.998900 2.252768 6.291353 5.232209 5.542184 4.983103 4.299623 6.999534 0.000000 5.956012 5.635639 7.988540 9.096565 4.664423 3.467353 5.484422 5.960948 3.960778 6.456202 6.722983 5.294125 2.176050 3.432355 6.749249 1.095336 2.186037 8.038849 6.987339 8.546628 7.972742 9.923255 10.058187 4.550905 5.859164 5.896148 7.455560 6.335144 2.492080 4.338053 6.538763 0.000000 7.249655 6.181462 7.868574 10.628037 5.479128 3.949157 4.674727 6.454848 3.470086 6.027000 6.712175 6.184054 3.429394 2.175720 7.495716 2.184459 1.095624 8.571361 8.281119 8.693625 9.507355 11.667050 11.341169 5.814119 4.637434 4.979113 6.787588 6.076129 4.334978 2.493323 7.633287 2.530697 0.000000 5.457591 6.453527 3.422227 7.880423 4.731066 5.879216 6.126899 3.448764 6.435370 5.395897 3.885401 5.527160 6.784938 7.711918 2.190591 8.006214 8.420339 1.094365 6.533271 2.182093 6.577358 8.527218 8.065501 4.633540 7.160772 5.851181 5.779668 5.929009 6.707804 8.309343 2.534476 8.771120 9.442691 0.000000 2.127585 2.879277 6.951280 2.741639 4.211264 5.034527 6.636018 5.153985 6.054138 5.972038 5.887855 2.821379 5.171067 6.983226 5.727186 6.248337 7.086678 6.839980 1.103556 7.346030 2.188290 3.967819 3.526617 4.232573 7.163768 7.518238 6.800718 5.112372 4.721575 7.854874 5.567527 6.643709 8.009483 7.494044 0.000000 2.120392 2.560974 5.796957 2.832021 4.070725 5.169039 6.155798 4.505431 5.988391 5.130329 4.952787 2.631355 5.758078 7.141245 5.054365 6.956155 7.578728 5.901261 1.103828 6.196147 2.218069 4.267544 2.901316 4.354647 6.698125 6.989120 5.774794 4.292145 5.510101 7.891786 5.161674 7.573282 8.576686 6.584087 1.793969 0.000000 6.430093 6.587456 2.089735 8.929389 5.411001 6.320424 5.470418 3.879056 6.356736 4.542001 3.322545 6.065237 7.557252 7.623446 3.427836 8.644538 8.672412 2.188770 7.362165 1.096396 7.754363 9.846543 8.773852 5.813999 6.280829 5.090501 4.429322 5.269151 7.808896 7.923265 4.350317 9.594592 9.641945 2.533888 8.306256 7.050017 0.000000 2.637737 4.542448 6.355730 2.173913 4.766207 6.176601 7.545390 4.929272 7.282088 6.538472 5.772943 3.894555 6.595849 8.517665 4.743799 7.945625 8.824492 5.448627 2.176478 6.193476 1.119158 2.920393 2.704295 4.513616 8.340334 8.129724 7.232514 6.019327 6.024218 9.394766 4.448643 8.432138 9.874749 5.727001 3.104876 2.561429 6.951493 0.000000 2.602278 4.676410 7.381884 2.108261 4.835550 6.007941 7.883479 5.483127 7.276731 7.163697 6.545172 3.973888 6.036007 8.324481 5.421728 7.278610 8.346348 6.425860 2.151135 7.310556 1.105200 2.545077 3.399061 4.350916 8.658222 8.531831 8.022646 6.574788 5.264144 9.301317 4.886945 7.556622 9.326723 6.734654 2.506666 3.101682 8.193102 1.789709 0.000000 5.761436 7.249236 10.131335 2.119260 8.156718 9.309907 10.891611 8.664973 10.449770 9.947850 9.466743 6.986010 9.377993 11.483716 8.606902 10.525878 11.536799 9.348826 4.559301 10.061354 3.406861 1.104694 2.668499 7.847226 11.519104 11.645771 10.619366 9.186046 8.651589 12.387466 8.195864 10.744358 12.465209 9.553625 4.608414 4.921993 10.771049 3.906249 3.573323 0.000000 5.171965 7.020914 9.147174 2.181076 7.447665 8.759710 10.326386 7.740679 9.947778 9.342344 8.617260 6.505076 8.920681 11.088211 7.432038 10.183736 11.212726 8.051381 4.292402 8.874417 2.814852 1.119759 2.795921 7.036368 11.080796 10.947249 10.015927 8.740031 8.167407 12.012845 6.957051 10.466659 12.206208 8.111825 4.711847 4.722506 9.525999 2.845228 2.913777 1.797774 0.000000 4.829106 6.649871 9.528252 2.123237 7.123373 8.231146 10.108457 7.761146 9.490745 9.335867 8.763672 6.150678 8.133680 10.472640 7.629504 9.272743 10.396228 8.514977 3.948359 9.399804 2.687008 1.104289 3.400856 6.629982 10.822532 10.802239 10.137836 8.659728 7.295527 11.449639 7.054494 9.406201 11.316052 8.694887 3.976076 4.670016 10.197610 3.301555 2.305212 1.786093 1.800754 0.000000 4.127604 4.706560 7.437002 2.134647 6.248392 7.400394 8.245843 6.501317 8.195141 7.074855 6.846454 4.857317 7.942000 9.342347 6.814275 9.124036 9.773787 7.420346 2.786818 7.684610 2.730922 3.405871 1.103274 6.430309 8.723793 9.062932 7.533862 6.235416 7.600413 10.053229 6.869284 9.670672 10.747482 7.922684 3.193839 2.232926 8.358308 2.990556 3.772827 3.655355 3.825937 4.235583 0.000000 4.737722 5.913355 7.786963 2.175535 6.896542 8.243028 9.185034 6.929096 9.156092 7.952769 7.400188 5.737193 8.778426 10.396970 6.873161 10.067528 10.821373 7.294847 3.641023 7.721517 2.812182 2.796324 1.119922 6.882027 9.807287 9.862510 8.404412 7.284131 8.310018 11.161768 6.800065 10.588812 11.846173 7.556620 4.296389 3.384206 8.278598 2.581250 3.734601 3.121998 2.682588 3.816399 1.799319 0.000000 5.435859 6.325171 9.071244 2.118860 7.731435 8.900515 9.956180 8.044265 9.803928 8.819912 8.512564 6.376406 9.280933 10.914229 8.195347 10.450389 11.222776 8.787261 4.038658 9.182779 3.416413 2.658177 1.104251 7.743603 10.456800 10.764283 9.302498 7.988896 8.795354 11.677791 8.091487 10.876157 12.176389 9.146498 4.250370 3.827273 9.814760 3.745548 4.213593 2.400303 3.098924 3.651053 1.780260 1.800317 0.000000 C19H22N2O2 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 0 288.2154999999998 AuxInfo=1/0/N:22,23,17,16,18,14,13,15,7,10,20,21,19,9,6,8,11,5,12,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,17.3,19.3,20.2,22.1/rA:45OO1N2NCC3CC3C3CC3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s6s7;s7;s3s8s10;s1s2s5;s6;s9;s8;s13;s14s16;s15;s1;s3s18;s4s19;s4;s4;s5;s7;s7;s10;s10;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3404614 0.1525047 0.1209437 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= 16653 NPrTT= 84804 LenC2= 14189 LenP2D= 44182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.31D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 264 264 264 265 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -995.472276478045 -995.588735019684 -0.116458541639 -995.643496168489 -0.054761148805 -995.105730750766 0.537765417722 -995.791499069357 -0.685768318590 -995.834988205245 -0.043489135888 -995.837741309432 -0.002753104187 -995.837815883708 -0.000074574276 -995.837839540860 -0.000023657152 -995.837843542553 -0.000004001693 -995.837698493832 0.000145048722 -995.837698994760 -0.000000500928 -995.837698849566 0.000000145194 -995.837699318234 -0.000000468668 -995.837699356212 -0.000000037978 -995.837699358413 -0.000000002201 -995.837699358695 -0.000000000281 -995.837699358691 0.000000000004 -995.837699359 18 9.908719642131e+02 -6.039813514837e+03 2.192374838525e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720368110. IVT= 248160 IEndB= 248160 NGot= 4160749568 MDV= 3450779759 LenX= 3450779759 LenY= 3450704242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 4160748840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133217. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 3.88D+02 5.98D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.06D+02 2.28D+00. 135 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.86D-01 3.79D-02. 135 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.61D-04 6.43D-04. 86 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.06D-08 1.11D-05. 7 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 3.15D-12 1.64D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.50D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 636 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.687 -17.363 242.185 28.374 7.092 180.355 356.284 -20.807 427.992 87.740 22.335 372.259 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3556.800S Thu May 4 22:24:58 2017 -18.81106 -18.76609 -13.99793 -13.99513 -10.03359 -9.95414 -9.94354 -9.93740 -9.93545 -9.92964 -9.92890 -9.92393 -9.92079 -9.91675 -9.91663 -9.91586 -9.91515 -9.90468 -9.90449 -9.90376 -9.90073 -9.89972 -9.88669 -1.01231 -0.93568 -0.86459 -0.84282 -0.78769 -0.75419 -0.72946 -0.71349 -0.69579 -0.68800 -0.66125 -0.64159 -0.63479 -0.59962 -0.59149 -0.56606 -0.54234 -0.54094 -0.52688 -0.51951 -0.50341 -0.46620 -0.45546 -0.45189 -0.44562 -0.43185 -0.42133 -0.41999 -0.41601 -0.41225 -0.40396 -0.40297 -0.39295 -0.38527 -0.37832 -0.36258 -0.36123 -0.35847 -0.35304 -0.35142 -0.34674 -0.34225 -0.33327 -0.32909 -0.32719 -0.32128 -0.31517 -0.31048 -0.30390 -0.29804 -0.29380 -0.28700 -0.26134 -0.25753 -0.24214 -0.22464 -0.21644 -0.21399 -0.19989 -0.16821 -0.06822 -0.05356 -0.04584 -0.03730 -0.02830 0.03686 0.07239 0.07900 0.08310 0.09243 0.09644 0.10036 0.10222 0.10717 0.11167 0.11805 0.12213 0.12850 0.12944 0.13348 0.13613 0.13649 0.14281 0.14836 0.15190 0.15786 0.16189 0.16924 0.16957 0.17631 0.18121 0.18679 0.18880 0.19164 0.19617 0.19679 0.20602 0.20866 0.21568 0.21854 0.22363 0.22530 0.23295 0.23688 0.24758 0.25089 0.25923 0.26029 0.26577 0.27095 0.27377 0.28391 0.28964 0.29473 0.29807 0.31042 0.31694 0.32376 0.32879 0.33436 0.33807 0.34184 0.34494 0.34657 0.34961 0.35292 0.35575 0.35948 0.36602 0.36809 0.37234 0.37624 0.38007 0.38742 0.39243 0.39474 0.39839 0.39964 0.40674 0.41252 0.41900 0.42453 0.43546 0.44193 0.45410 0.46291 0.46715 0.47069 0.47686 0.49284 0.50115 0.51480 0.51896 0.53313 0.54626 0.54870 0.55987 0.57020 0.57886 0.59014 0.59417 0.61283 0.63096 0.63370 0.63979 0.64846 0.66565 0.67684 0.69096 0.70512 0.71318 0.71952 0.74875 0.76669 0.77033 0.78778 0.79533 0.80731 0.82340 0.83118 0.85521 0.85995 0.88705 0.90042 0.90654 0.90677 0.92188 0.92621 0.93447 0.93656 0.95412 0.96968 0.98447 0.99253 1.00674 1.01777 1.03043 1.04608 1.05745 1.06548 1.07750 1.09170 1.09953 1.11290 1.11713 1.12402 1.13246 1.14435 1.14710 1.17195 1.18327 1.20437 1.22829 1.23439 1.25024 1.25837 1.26760 1.31219 1.35468 1.36012 1.37773 1.44572 1.46686 1.47809 1.49612 1.54527 1.70143 1.76715 22.30156 22.40730 22.46381 22.48731 22.52519 22.54769 22.55854 22.58455 22.58674 22.58846 22.62487 22.62752 22.67504 22.68594 22.70314 22.71503 22.73371 22.75216 22.79473 31.50981 31.54135 41.50865 41.55508 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 O O N N 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 -0.267253 -0.224169 -0.014235 -0.090845 -0.525303 0.339256 -0.562237 0.438594 0.290685 -0.550401 -0.049199 0.235399 -0.402750 -0.376548 -0.353921 -0.256257 -0.251376 -0.183507 -0.268501 -0.370695 -0.359322 -0.612220 -0.612893 0.242343 0.224165 0.240840 0.232869 0.274778 0.230890 0.232671 0.244020 0.228431 0.228461 0.229404 0.241172 0.233036 0.240431 0.195730 0.222628 0.224617 0.189966 0.227771 0.226728 0.190895 0.225852 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N C C C C C C C C C C C C C C C C C C C -0.267253 -0.224169 -0.014235 -0.090845 -0.282960 0.339256 -0.097231 0.438594 0.290685 -0.042753 -0.049199 0.235399 -0.171860 -0.143876 -0.109901 -0.027826 -0.022915 0.045897 0.205707 -0.130264 0.059036 0.030135 0.030582 0.00000 -9.01648017e-01 -2.85959749e-02 -1.12249744e+00 2.33687183e+02 -1.73632522e+01 2.42184914e+02 2.83737644e+01 7.09190766e+00 1.80355477e+02 -11.7492 -3.1433 -0.0005 -0.0003 0.0002 4.4497 13.1583 24.4185 28.5195 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5563 24.2471 28.3334 43.6592 46.9294 77.2434 88.4290 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