Gaussian 09 GINC-KIMIK2075 CBGUSER 000050061 EM64L-G09RevD.01 16-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 280.19349999999986 0 1 AuxInfo=1/0/N:11,18,19,9,7,6,21,20,8,17,16,14,10,15,13,12,22,5,4,3,1,2/E:(2,3)/CRV:7.3,8.3,10.3,11.3,15.3,16.3,17.3,20.1/rA:50OOO1NNCCCCCCC3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s9;s1;s5s12;s4;s2s14;s12;s13;s4;s4;s16;s17s20;s2s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s16;s17;s5;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30790.inp" -scrdir="/scratch/" chk=000050061.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000050061 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 10 12 15 22 22 14 18 19 13 22 42 7 8 23 24 9 25 26 10 27 28 11 29 30 31 32 33 34 35 13 16 17 15 36 37 38 39 20 40 21 41 43 44 45 46 47 48 21 49 50 1.4209 1.3708 1.4324 1.3695 1.225 1.4554 1.4649 1.465 1.3968 1.3917 1.0173 1.5312 1.5278 1.0971 1.097 1.5292 1.0973 1.0971 1.523 1.0971 1.097 1.5213 1.0959 1.0961 1.096 1.0978 1.0945 1.0946 1.0947 1.3911 1.3912 1.395 1.5204 1.0978 1.0985 1.0944 1.0968 1.3948 1.0863 1.395 1.0807 1.0958 1.0961 1.0957 1.0962 1.0943 1.097 1.3946 1.0861 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 A86 A87 A88 A89 10 15 14 14 18 13 13 22 7 7 7 8 8 23 6 6 6 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 1 1 1 8 8 31 9 9 9 33 33 34 1 1 13 5 5 12 4 4 4 15 15 36 2 2 2 14 14 38 12 12 20 13 13 21 4 4 4 43 43 44 4 4 4 46 46 47 16 16 21 17 17 20 2 2 3 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 12 22 18 19 19 22 42 42 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 8 31 32 31 32 32 33 34 35 34 35 35 13 16 16 12 17 17 15 36 37 36 37 37 14 38 39 38 39 39 20 40 40 21 41 41 43 44 45 44 45 45 46 47 48 47 48 48 21 49 49 20 50 50 3 5 5 116.8205 116.0433 110.7165 110.7203 110.1718 128.5472 115.6318 115.821 113.4336 108.9341 109.0199 109.2767 109.2094 106.7504 113.4269 108.8342 109.1492 109.3048 109.1842 106.7234 111.5218 110.1458 110.231 109.4835 109.3976 105.902 111.3635 109.7829 109.7896 109.4312 109.1185 107.2617 108.8658 108.9017 110.8392 110.1081 109.4808 108.6373 110.2298 111.0239 110.9846 108.0741 108.0929 108.3302 120.6612 118.7977 120.5412 120.9373 119.3426 119.72 110.6723 110.2553 111.9486 108.2871 109.6132 105.896 108.7441 106.8124 109.17 111.9467 110.5248 109.537 119.7343 121.0893 119.1741 120.0006 124.4902 115.5092 110.5312 112.1368 110.6172 108.3782 106.5527 108.4289 112.4841 111.9097 110.3077 109.3819 107.5893 104.8023 119.9966 120.0041 119.9992 120.0073 120.0742 119.9185 123.5482 109.2476 127.2042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 22 22 22 15 15 18 18 18 19 19 19 14 14 14 19 19 19 14 14 14 18 18 18 22 22 42 42 13 13 42 42 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 1 1 16 16 1 1 13 13 5 5 12 12 4 4 4 36 36 36 37 37 37 12 12 40 40 13 13 41 41 16 16 49 49 1 1 1 1 1 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 10 10 10 12 12 15 15 15 22 22 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 13 13 13 13 22 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 8 31 32 13 16 14 38 39 3 5 15 36 37 15 36 37 43 44 45 43 44 45 46 47 48 46 47 48 12 17 12 17 2 3 2 3 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 1 31 32 1 31 32 1 31 32 33 34 35 33 34 35 33 34 35 5 17 5 17 20 40 20 40 21 41 21 41 2 38 39 2 38 39 2 38 39 21 49 21 49 20 50 20 50 17 50 17 50 150.799 -89.1333 30.324 -120.0154 60.0072 -179.9913 59.0225 -59.3304 -0.0122 179.9635 -178.2336 -58.4506 59.1607 59.2711 179.0541 -63.3347 58.8045 -62.2476 176.5752 -178.3811 60.5668 -60.6104 51.2536 -72.3599 171.379 -71.5586 164.8279 48.5668 179.9867 -0.0007 0.0206 -179.9668 179.9932 -0.0323 -0.0407 179.9338 -178.9826 59.1152 -57.0066 59.0744 -62.8277 -178.9496 -57.0637 -178.9658 64.9123 -178.6543 59.572 -56.9307 -56.9024 -178.6761 64.8212 59.5324 -62.2413 -178.7439 -177.0362 61.6101 -56.0717 -55.3967 -176.7504 65.5678 61.0073 -60.3464 -178.0282 -179.3608 61.3209 -58.0522 -57.2046 -176.523 64.104 58.4344 -60.884 179.743 -179.8607 60.4128 -60.1359 -58.3022 -178.0287 61.4226 58.7828 -60.9437 178.5076 0.0209 -179.9918 179.9979 -0.0147 179.9992 0.5517 0.0218 -179.4257 179.99 -0.0155 0.0025 179.9969 179.2613 -62.9613 59.4392 58.3039 176.0813 -61.5182 -56.7827 60.9947 -176.6048 -0.0165 -179.8816 179.4416 -0.4235 0.0026 179.9687 -179.9923 -0.0262 0.0045 -179.9617 179.8695 -0.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 300 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 13664 LenP2D= 40618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.64D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00263 0.00323 0.00368 0.00389 0.00429 0.00465 0.00496 0.00805 0.00836 0.01115 0.01700 0.01730 0.01804 0.01829 0.02043 0.02095 0.02157 0.02158 0.02159 0.02167 0.02170 0.02194 0.02201 0.02364 0.02482 0.03471 0.03547 0.03555 0.03657 0.04452 0.04817 0.04841 0.04869 0.04896 0.05415 0.05537 0.05541 0.05557 0.05607 0.05697 0.05730 0.07026 0.07058 0.07307 0.07466 0.07518 0.08294 0.08331 0.08415 0.08446 0.09156 0.11115 0.11202 0.12162 0.12199 0.12257 0.12285 0.12666 0.13352 0.13958 0.15501 0.15903 0.15947 0.15998 0.15999 0.16000 0.16002 0.16004 0.16007 0.16014 0.16023 0.16047 0.16096 0.16151 0.17751 0.18409 0.21448 0.21705 0.21811 0.21915 0.21927 0.21995 0.22174 0.22374 0.22603 0.23014 0.24055 0.24754 0.24988 0.25047 0.25422 0.29312 0.29512 0.29652 0.30041 0.30243 0.30420 0.31329 0.33316 0.33764 0.33858 0.33940 0.33989 0.33999 0.34006 0.34010 0.34018 0.34018 0.34026 0.34055 0.34109 0.34116 0.34122 0.34143 0.34160 0.34170 0.34214 0.34275 0.34291 0.34322 0.34330 0.34485 0.35229 0.35250 0.35406 0.35816 0.36400 0.36560 0.36943 0.38635 0.41090 0.42764 0.43053 0.44856 0.46136 0.46505 0.46609 0.48270 0.49021 0.49876 0.50407 0.54151 0.92306 RFO step: Lambda=-1.34164176D-08. 1 2 0.00120182 0.00000094 0.00000063 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A84 A85 A86 A87 A88 A89 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 2.78608 2.66445 2.80733 2.66580 2.37614 2.79874 2.79100 2.79314 2.67597 2.60946 1.93574 2.92006 2.92259 2.09777 2.09778 2.92125 2.09751 2.09737 2.89072 2.09215 2.09222 2.91753 2.09618 2.09620 2.09738 2.09728 2.08892 2.09079 2.09068 2.70189 2.66137 2.67150 2.89947 2.08841 2.11416 2.08629 2.08600 2.67652 2.06685 2.67324 2.06364 2.08685 2.11656 2.08799 2.11704 2.08471 2.08712 2.66568 2.06945 2.06926 2.06363 2.01213 1.96602 1.97685 1.95076 2.22264 2.01737 2.04315 1.96420 1.90515 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0.00002 -0.00005 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 0.00000 0.00001 0.00004 0.00000 0.00003 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00005 0.00014 0.00006 0.00007 -0.00001 -0.00007 0.00009 0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00010 0.00006 0.00002 -0.00008 -0.00001 -0.00009 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00006 0.00003 -0.00005 0.00009 -0.00004 -0.00002 0.00002 0.00003 -0.00002 -0.00003 0.00002 0.00000 0.00005 0.00001 0.00004 -0.00010 0.00000 0.00000 -0.00010 0.00010 -0.00001 -0.00009 0.00010 0.00004 0.00002 -0.00001 -0.00002 0.00001 -0.00004 0.00000 -0.00003 0.00001 -0.00004 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0.00000 0.00001 -0.00004 -0.00003 0.00004 0.00003 0.00003 0.00002 2.78599 2.66450 2.80727 2.66586 2.37619 2.79870 2.79096 2.79312 2.67599 2.60941 1.93574 2.92008 2.92259 2.09778 2.09779 2.92125 2.09752 2.09737 2.89075 2.09215 2.09223 2.91754 2.09619 2.09621 2.09741 2.09730 2.08892 2.09079 2.09069 2.70193 2.66137 2.67153 2.89949 2.08842 2.11416 2.08630 2.08602 2.67650 2.06686 2.67323 2.06365 2.08686 2.11659 2.08800 2.11706 2.08472 2.08712 2.66569 2.06945 2.06926 2.06362 2.01218 1.96616 1.97691 1.95083 2.22263 2.01730 2.04324 1.96424 1.90513 1.90558 1.91350 1.91510 1.85717 1.97653 1.90731 1.90808 1.90623 1.90693 1.85482 1.95849 1.91810 1.91694 1.90120 1.89983 1.86688 1.96987 1.90639 1.90534 1.91213 1.91162 1.85494 1.87202 1.90657 1.90764 1.93981 1.94013 1.89722 1.94576 1.93673 1.93786 1.88138 1.88116 1.87819 1.99107 2.18560 2.10651 2.02172 2.17821 2.08325 1.93592 1.89356 1.96670 1.88882 1.90685 1.86922 1.84814 1.89852 1.91158 1.97495 1.93467 1.89479 2.08531 2.10589 2.09198 2.08954 2.07526 2.11838 1.91658 1.98192 1.91075 1.88689 1.88361 1.88134 1.97141 1.93057 1.91008 1.88539 1.88615 1.87737 2.09558 2.08576 2.10184 2.10617 2.08086 2.09616 2.16602 1.88390 2.23327 -3.13327 -1.02907 1.04473 3.12968 -0.01152 2.95096 0.82317 -1.24524 -0.01944 3.12408 -2.72284 -0.65043 1.41625 1.32461 -2.88617 -0.81948 0.98748 -1.12726 3.05253 -3.04636 1.12208 -0.98132 1.11703 -0.99866 -3.06406 -1.12662 3.04087 0.97547 -3.13087 0.01070 0.00419 -3.13742 3.13536 -0.00421 0.00038 -3.13919 3.13062 1.00143 -1.02192 1.00199 -1.12720 3.13264 -1.02158 3.13242 1.10907 3.14108 1.02285 -1.02642 -1.01822 -3.13645 1.09746 1.01548 -1.10274 3.13117 -3.14086 1.01076 -1.01070 -1.01107 3.14055 1.11909 1.01104 -1.12053 3.14119 3.12808 1.04510 -1.07064 -1.02720 -3.11019 1.05726 1.00259 -1.08039 3.08706 3.13617 1.03884 -1.04920 -1.01867 -3.11600 1.07914 1.00955 -1.08778 3.10737 0.00010 -3.14148 3.14132 -0.00026 3.14139 -0.00044 0.00021 3.14158 -3.14144 -0.00044 0.00014 3.14114 3.12065 -1.08450 1.04890 1.04539 3.12342 -1.02637 -0.98420 1.09383 -3.05596 -0.00004 3.14150 -3.14140 0.00013 0.00003 -3.14157 -3.14095 0.00063 -0.00008 3.14152 3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.005498 0.001202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.395346e-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 R48 R49 R50 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 10 12 15 22 22 14 18 19 13 22 42 7 8 23 24 9 25 26 10 27 28 11 29 30 31 32 33 34 35 13 16 17 15 36 37 38 39 20 40 21 41 43 44 45 46 47 48 21 49 50 1.4743 1.41 1.4856 1.4107 1.2574 1.481 1.4769 1.4781 1.4161 1.3809 1.0243 1.5452 1.5466 1.1101 1.1101 1.5459 1.11 1.1099 1.5297 1.1071 1.1072 1.5439 1.1092 1.1093 1.1099 1.1098 1.1054 1.1064 1.1063 1.4298 1.4083 1.4137 1.5343 1.1051 1.1188 1.104 1.1039 1.4164 1.0937 1.4146 1.092 1.1043 1.12 1.1049 1.1203 1.1032 1.1045 1.4106 1.0951 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 A86 A87 A88 A89 10 15 14 14 18 13 13 22 7 7 7 8 8 23 6 6 6 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 1 1 1 8 8 31 9 9 9 33 33 34 1 1 13 5 5 12 4 4 4 15 15 36 2 2 2 14 14 38 12 12 20 13 13 21 4 4 4 43 43 44 4 4 4 46 46 47 16 16 21 17 17 20 2 2 3 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 12 22 18 19 19 22 42 42 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 8 31 32 31 32 32 33 34 35 34 35 35 13 16 16 12 17 17 15 36 37 36 37 37 14 38 39 38 39 39 20 40 40 21 41 41 43 44 45 44 45 45 46 47 48 47 48 48 21 49 49 20 50 50 3 5 5 118.2373 115.2865 112.6445 113.2654 111.7705 127.3481 115.5868 117.064 112.5405 109.1568 109.1823 109.6359 109.7267 106.409 113.2473 109.2801 109.3245 109.2189 109.259 106.2733 112.2145 109.8982 109.8329 108.93 108.8528 106.9639 112.8641 109.2275 109.1686 109.557 109.5278 106.281 107.253 109.2347 109.2982 111.1476 111.1619 108.708 111.4836 110.9673 111.031 107.7943 107.7826 107.6125 114.0781 125.2293 120.6926 115.8386 124.7975 119.3638 110.921 108.492 112.682 108.2224 109.2561 107.0975 105.8908 108.7743 109.5245 113.1538 110.8543 108.5635 119.4797 120.6645 119.8558 119.7221 118.9092 121.3686 109.8095 113.5548 109.4782 108.1124 107.9221 107.795 112.9533 110.6155 109.439 108.0271 108.0689 107.561 120.0693 119.5039 120.4268 120.6724 119.2263 120.1013 124.1049 107.9387 127.9563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 22 22 22 15 15 18 18 18 19 19 19 14 14 14 19 19 19 14 14 14 18 18 18 22 22 42 42 13 13 42 42 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 1 1 16 16 1 1 13 13 5 5 12 12 4 4 4 36 36 36 37 37 37 12 12 40 40 13 13 41 41 16 16 49 1 1 1 1 1 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 10 10 10 12 12 15 15 15 22 22 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 13 13 13 13 22 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 8 31 32 13 16 14 38 39 3 5 15 36 37 15 36 37 43 44 45 43 44 45 46 47 48 46 47 48 12 17 12 17 2 3 2 3 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 1 31 32 1 31 32 1 31 32 33 34 35 33 34 35 33 34 35 5 17 5 17 20 40 20 40 21 41 21 41 2 38 39 2 38 39 2 38 39 21 49 21 49 20 50 20 50 17 50 17 -179.5387 -58.9769 59.8464 179.32 -0.6608 169.1746 47.2657 -71.2434 -1.1197 178.9932 -156.0198 -37.2786 81.1306 75.8971 -165.3617 -46.9525 56.6029 -64.5621 174.919 -174.5341 64.3009 -56.218 63.945 -57.2793 -175.6135 -64.5897 174.186 55.8518 -179.3727 0.63 0.2481 -179.7492 179.6303 -0.2511 0.0144 -179.8671 179.3867 57.3932 -58.5361 57.4254 -64.5681 179.5026 -58.5183 179.4882 63.5589 179.9906 58.6255 -58.7879 -58.3198 -179.685 62.9016 58.2041 -63.161 179.4256 -179.9761 57.8953 -57.9269 -57.9484 179.923 64.1007 57.9102 -64.2184 179.9593 179.2309 59.89 -61.3429 -58.8502 -178.1911 60.576 57.448 -61.8928 176.8743 179.6681 59.5006 -60.136 -58.3886 -178.5562 61.8072 57.8213 -62.3463 178.0171 0.0013 -180.0013 179.983 -0.0195 179.9938 -0.0134 0.0142 180.007 -179.9914 -0.0279 0.0114 179.975 178.8377 -62.1048 60.1327 59.9339 178.9914 -58.7711 -56.3533 62.7042 -175.0582 -0.0008 179.995 -179.9937 0.0021 0.0017 -179.9996 -179.9609 0.0378 -0.0071 179.9942 179.997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:11,18,19,9,7,6,21,20,8,17,16,14,10,15,13,12,22,5,4,3,1,2/E:(2,3)/CRV:7.3,8.3,10.3,11.3,15.3,16.3,17.3,20.1/rA:50OOO1NNCCCCCCC3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s9;s1;s5s12;s4;s2s14;s12;s13;s4;s4;s16;s17s20;s2s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s16;s17;s5;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.723550 0.000000 5.094700 2.286965 0.000000 8.297577 3.689118 5.051969 0.000000 2.808274 2.251420 2.344977 5.936297 0.000000 3.757185 6.858022 7.869372 9.753756 5.706651 0.000000 4.952430 7.367622 8.717789 9.822778 6.621598 1.531192 0.000000 2.395399 5.608477 6.624760 8.702450 4.365751 1.527838 2.557253 0.000000 6.280813 8.731270 10.019551 11.052473 7.986800 2.558310 1.529220 3.925828 0.000000 1.420926 5.604892 6.090220 9.051344 3.846650 2.522090 3.902102 1.522965 5.080249 0.000000 7.471452 9.469631 10.985540 11.395106 9.009656 3.899327 2.519492 5.076369 1.521308 6.386592 0.000000 1.370838 4.646768 4.382107 8.334168 2.425654 4.843629 6.135021 3.614145 7.386031 2.378226 8.644629 0.000000 2.399821 3.612934 3.005049 7.270098 1.396771 5.710724 6.873790 4.434785 8.164416 3.458837 9.346802 1.391058 0.000000 6.875394 2.400578 4.184015 1.455353 4.638922 8.368441 8.494635 7.272044 9.778916 7.624877 10.199093 6.990482 6.012319 0.000000 6.152247 1.432362 2.688525 2.447820 3.577968 8.146596 8.544272 6.962513 9.859945 7.014921 10.493603 6.002615 4.861330 1.520370 0.000000 2.377397 5.947939 5.340572 9.633810 3.697612 5.426813 6.854858 4.426293 7.961751 2.956765 9.321502 1.391201 2.416050 8.322465 7.254820 0.000000 3.667848 4.279635 2.850403 7.722379 2.409666 6.919227 8.147046 5.736158 9.369269 4.627879 10.601150 2.409355 1.394963 6.623339 5.276272 2.789609 0.000000 9.154957 4.802798 6.426748 1.464940 7.037146 10.214915 10.066320 9.260384 11.233124 9.814567 11.380833 9.365321 8.413967 2.402597 3.754849 10.710641 8.997723 0.000000 8.796168 4.173888 5.115726 1.464958 6.308241 10.695392 10.870478 9.518168 12.175425 9.720807 12.577200 8.703157 7.560736 2.402666 2.865498 9.941677 7.854016 2.402548 0.000000 3.653238 6.374900 5.255117 9.979456 4.186626 6.686740 8.130976 5.729530 9.193090 4.265676 10.578726 2.409543 2.789918 8.773981 7.539105 1.394836 2.415941 11.174969 10.166449 0.000000 4.152800 5.666440 4.173562 9.110623 3.687131 7.343280 8.706543 6.283472 9.834025 4.953003 11.164883 2.782086 2.416146 8.017877 6.666517 2.415708 1.394955 10.392402 9.207749 1.394631 0.000000 4.192571 1.369494 1.224956 4.817440 1.391692 6.835969 7.610009 5.551198 8.956125 5.177895 9.877688 3.752471 2.512063 3.673052 2.376903 4.925607 2.950350 6.053393 5.098763 5.162901 4.344827 0.000000 4.044480 7.711052 8.577106 10.738394 6.354162 1.097138 2.153710 2.155171 2.788374 2.733806 4.176513 5.103369 6.160022 9.331662 9.047210 5.438731 7.314924 11.226977 11.622725 6.718717 7.556688 7.578224 0.000000 4.050282 6.872180 7.716086 9.754880 5.711936 1.097048 2.154747 2.154242 2.774088 2.753599 4.198772 4.905365 5.665866 8.414970 8.111155 5.428861 6.756799 10.276016 10.744769 6.559235 7.149355 6.772264 1.760964 0.000000 5.078847 7.603881 9.061686 10.016268 6.887689 2.152514 1.097261 2.786431 2.156834 4.186151 2.719731 6.372069 7.167613 8.670915 8.795749 7.105926 8.498270 10.196107 10.999916 8.446215 9.066422 7.904729 2.488998 3.055951 0.000000 5.072736 6.729093 8.235188 8.927789 6.283626 2.156431 1.097076 2.774936 2.155151 4.194929 2.762337 6.206385 6.736482 7.649200 7.806512 7.095121 8.013988 9.110813 10.041518 8.317609 8.724855 7.117504 3.057943 2.508864 1.760777 0.000000 2.624116 4.731852 5.956600 7.679111 3.817502 2.166254 2.809331 1.097145 4.228037 2.153547 5.225876 3.713391 4.196582 6.265690 6.028290 4.767347 5.519828 8.218383 8.559125 5.965217 6.281195 4.839050 3.067527 2.505582 3.142718 2.578221 0.000000 2.632370 5.870545 7.035354 8.871603 4.725041 2.167257 2.790355 1.097042 4.226328 2.152374 5.188834 3.990996 4.854877 7.428403 7.223025 4.806528 6.205342 9.351972 9.617238 6.167540 6.763053 5.910174 2.524918 3.067506 2.570146 3.088548 1.751226 0.000000 6.486706 8.730802 9.900182 11.021455 7.997546 2.820335 2.161951 4.231941 1.095931 5.233934 2.150523 7.455107 8.152199 9.790964 9.812524 8.002107 9.271470 11.249274 12.190955 9.139653 9.720855 8.906375 3.164388 2.589505 3.064144 2.488034 4.418066 4.770127 0.000000 6.458956 9.418648 10.579570 11.936308 8.460387 2.777709 2.162173 4.214139 1.096115 5.184758 2.146660 7.554960 8.479797 10.621554 10.618364 7.962110 9.656172 12.170135 13.005241 9.204785 9.982447 9.533009 2.558059 3.072743 2.524701 3.063462 4.756350 4.437958 1.765064 0.000000 2.056518 6.611427 6.979387 10.091706 4.749909 2.779973 4.199586 2.160642 5.223233 1.096012 6.573634 2.875244 4.161527 8.657463 8.033536 2.994191 5.208761 10.848625 10.715289 4.333378 5.278225 6.119581 2.537740 3.125955 4.367444 4.733438 3.063922 2.493959 5.460977 5.095707 0.000000 2.081875 5.645901 5.911085 9.077610 3.874471 2.744995 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3.404996 1.103183 9.856361 8.892596 4.827938 11.595984 11.876199 10.981424 11.292302 9.454577 9.103949 13.622025 13.363800 10.132690 10.433753 14.638484 13.127580 13.400580 3.769651 2.952129 2.220873 3.265510 10.552216 6.848790 6.300892 4.234128 3.825389 3.656289 1.799163 0.000000 9.767033 5.418719 6.303850 2.119215 7.559562 12.304097 12.439664 10.889076 13.928186 11.043412 14.272916 9.935058 8.816418 3.416096 4.046199 11.223183 9.191552 2.662829 1.104455 11.510172 10.574438 6.352995 12.770326 12.993470 11.863345 12.119112 10.510955 10.238027 14.546168 14.331976 11.532464 11.759484 15.365493 13.808802 14.041199 4.214056 3.736331 3.800703 4.291080 12.096722 8.521231 7.671992 3.653070 3.109589 2.403103 1.800664 1.781032 0.000000 4.668998 7.561632 6.420368 11.234676 5.342676 7.320580 8.829006 6.524651 9.790569 4.997873 11.259743 3.429908 3.930261 9.960389 8.779650 2.175556 3.448060 12.398091 11.596077 1.095107 2.180315 6.332987 7.179452 7.184267 9.139164 9.147076 6.937052 6.930621 9.688211 9.680728 4.748435 4.754189 11.973868 11.536552 11.546790 10.063441 9.897029 8.776457 8.978700 2.500155 4.359682 5.805551 12.317062 12.668266 13.296886 11.796258 10.897096 12.567521 0.000000 5.316080 6.549845 4.782387 9.923878 4.671049 8.770149 10.154799 7.629686 11.344005 6.231927 12.704520 3.911209 3.433695 8.846543 7.466480 3.442125 2.170903 11.231265 10.138623 2.176750 1.095004 5.156035 8.777348 8.793579 10.308749 10.330053 7.847153 7.828738 11.362893 11.343081 6.194726 6.206970 13.546045 12.863148 12.885976 9.130574 8.928458 7.266340 7.551260 4.343507 2.517820 5.496605 11.255832 11.642569 12.001649 10.476793 9.304331 11.006761 2.514402 0.000000 0.2135068 0.1051650 0.0712930 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= 256 256 256 256 256 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 13251 LenP2D= 39374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.02D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 255 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -997.933715667208 -997.957092831511 -0.023377164303 -998.281661631449 -0.324568799938 -998.289020420463 -0.007358789014 -998.425640707605 -0.136620287143 -998.444715049515 -0.019074341909 -998.445678602314 -0.000963552799 -998.445859789799 -0.000181187485 -998.445867288338 -0.000007498539 -998.445948812100 -0.000081523762 -998.445951596038 -0.000002783939 -998.445950768938 0.000000827100 -998.445952336793 -0.000001567855 -998.445952404343 -0.000000067550 -998.445952406581 -0.000000002238 -998.445952406673 -0.000000000091 -998.445952406724 -0.000000000051 -998.445952407 17 9.949503545766e+02 -5.796405963600e+03 2.068560428706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250490 IEndB= 250490 NGot= 402653184 MDV= 402495787 LenX= 402495787 LenY= 402419170 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.38085633e-01 -1.04521320e+00 -2.58687609e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027616804 -0.022177686 -0.022821435 0.025931389 -0.022944238 -0.013050876 -0.030553457 0.032304340 0.019768256 -0.007687523 -0.001235953 0.005871027 -0.001065866 -0.021776994 -0.005758947 -0.000027455 -0.001775551 -0.000324635 0.000161856 0.005248412 0.001062921 0.000459439 0.000057641 -0.002217151 -0.003072739 0.000656711 -0.002955926 0.019807041 -0.014770549 0.007229061 0.003834986 -0.003849247 0.002621926 0.014752431 0.013735889 -0.001163646 -0.030262216 -0.002348662 0.007492655 0.012926206 0.002964264 0.006873376 -0.015434308 0.000041755 0.004146266 0.005178506 0.011835219 0.002183815 -0.004182476 0.025517486 0.008179565 -0.000771480 -0.003993678 0.010040913 -0.013778012 0.002215435 0.008490776 0.009381986 0.012385807 0.001052947 -0.000257120 0.005331648 0.001855814 0.035239383 -0.003616341 -0.012310836 0.007298795 0.003641784 -0.001700754 0.000385203 0.001837470 0.008277966 0.000351346 -0.002411592 -0.007723660 -0.006843840 -0.004113033 0.001677018 -0.006162311 -0.001927940 0.003571120 0.001090817 -0.000394074 -0.006947341 -0.000216200 0.002512918 0.007751798 0.006402290 0.005047485 -0.001104753 0.009459920 0.002710943 -0.001003395 -0.000311687 0.003360025 0.007447862 0.005130023 -0.005555761 0.002569644 0.000615361 -0.002000811 -0.006988543 -0.005726563 -0.004391904 0.001293755 0.001861643 -0.004080083 0.004430926 0.002393514 0.000341117 -0.015105872 -0.006884518 0.003541565 0.000114494 -0.004599240 0.001072419 0.004852529 0.005109924 -0.003345469 -0.002888868 -0.007425114 -0.010030425 -0.000724584 0.002135408 -0.005447067 -0.003234601 0.005382817 -0.002330316 0.002450666 0.001219309 -0.004676601 -0.014174079 -0.005750459 0.000102225 0.000919702 0.002263677 0.002229943 -0.014440090 0.002611967 0.005710691 0.001032028 -0.003704790 -0.004826947 0.000802576 0.004167138 0.005198249 0.000090142 -0.003218196 0.004419480 0.002488449 0.035239383 0.009611181 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -998.474472916757 -998.474496286238 -0.000023369480 -998.474496133316 0.000000152922 -998.474496373659 -0.000000240344 -998.474496379364 -0.000000005704 -998.474496381521 -0.000000002157 -998.474496381732 -0.000000000211 -998.474496381751 -0.000000000019 -998.474496382 8 9.934602451122e+02 -5.716879715844e+03 2.029853752605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250490 IEndB= 250490 NGot= 402653184 MDV= 402495787 LenX= 402495787 LenY= 402419170 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798055 -18.793728 -18.743558 -14.035880 -13.991822 -10.041876 -9.964129 -9.960335 -9.950335 -9.944356 -9.921148 -9.911005 -9.909978 -9.905936 -9.903792 -9.901832 -9.901193 -9.897062 -9.896046 -9.894831 -9.894278 -9.883902 -1.001893 -0.972945 -0.921278 -0.864273 -0.836403 -0.769257 -0.738572 -0.707395 -0.695868 -0.671344 -0.669844 -0.640647 -0.636286 -0.602743 -0.590964 -0.566939 -0.542447 -0.534011 -0.520345 -0.519639 -0.512954 -0.495560 -0.476235 -0.457408 -0.446721 -0.437833 -0.417528 -0.414468 -0.411043 -0.408658 -0.405400 -0.400711 -0.390204 -0.382610 -0.380998 -0.377635 -0.373836 -0.360768 -0.355522 -0.349891 -0.346691 -0.338607 -0.332143 -0.324587 -0.323341 -0.322875 -0.316464 -0.312199 -0.309815 -0.296043 -0.294995 -0.292532 -0.289103 -0.281619 -0.279457 -0.275327 -0.269147 -0.243779 -0.222765 -0.208534 -0.180070 -0.162057 -0.039069 -0.023757 0.013412 0.035536 0.048852 0.071800 0.079287 0.084175 0.090529 0.099404 0.100926 0.105423 0.110062 0.111396 0.116363 0.117584 0.132975 0.134296 0.134399 0.136198 0.137775 0.143613 0.146929 0.150612 0.156697 0.158529 0.166349 0.166429 0.169474 0.174025 0.176723 0.183442 0.185227 0.189765 0.191966 0.193261 0.197028 0.200035 0.204581 0.208307 0.214921 0.218631 0.223507 0.229408 0.235539 0.242083 0.245558 0.249224 0.250290 0.256297 0.257693 0.266679 0.269372 0.270760 0.274011 0.279022 0.289933 0.292475 0.297200 0.302639 0.308036 0.316210 0.318667 0.321047 0.328098 0.333298 0.337694 0.341544 0.344752 0.345827 0.360842 0.364149 0.368524 0.372779 0.379400 0.382503 0.385202 0.392264 0.400719 0.402492 0.407860 0.412874 0.421468 0.428123 0.435085 0.439696 0.442691 0.456682 0.459469 0.470996 0.478918 0.488021 0.493836 0.498156 0.514780 0.525340 0.541051 0.552498 0.557970 0.575769 0.583484 0.606077 0.617434 0.622959 0.642418 0.650082 0.668410 0.703171 0.721024 0.727842 0.728974 0.763729 0.790708 0.808233 0.838480 0.843206 0.847816 0.856996 0.868615 0.873875 0.878057 0.901534 0.909073 0.920057 0.925167 0.935471 0.942798 0.950417 0.972732 0.986098 0.987472 0.990612 0.997818 1.006255 1.017308 1.025788 1.037561 1.056245 1.066411 1.070320 1.074475 1.080142 1.083211 1.092707 1.112886 1.127728 1.133539 1.140102 1.145228 1.154760 1.172372 1.175941 1.178299 1.181304 1.197060 1.211488 1.229797 1.253142 1.280342 1.339711 1.355749 1.371214 1.421202 1.441588 1.471734 1.495993 1.529684 1.681938 1.734945 1.809598 22.288521 22.396552 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C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.320806 -0.311521 -0.277521 -0.091454 -0.446440 -0.360509 -0.347426 -0.408264 -0.355650 -0.297397 -0.693440 0.213984 0.266227 -0.360736 -0.251252 -0.322646 -0.332899 -0.613179 -0.613335 -0.255358 -0.234023 0.251200 0.189276 0.189883 0.190253 0.190939 0.214134 0.213490 0.195505 0.195242 0.209967 0.210065 0.217412 0.210504 0.210750 0.222466 0.194348 0.230569 0.237782 0.247674 0.300639 0.361693 0.228094 0.188412 0.222818 0.188947 0.226855 0.224689 0.223930 0.226110 0.00000 1.31403419e+00 -1.31504372e+00 -3.02011854e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3399 -3.3425 -0.7676 4.7872 -119.6718 -130.6581 -136.4712 12.7490 5.5861 0.0499 9.2619 -1.7244 -7.5375 12.7490 5.5861 0.0499 29.3692 81.3860 -21.3604 2.7175 -35.2769 -40.5408 0.8280 4.5244 -5.1527 -3.2385 -12594.4884 -6343.9156 -307.3538 654.6593 79.0826 499.6911 -131.4619 -172.6824 -137.5044 -3134.0316 -2223.4318 -1205.4405 -10.2056 -54.2458 85.1525 0 -998.4744964 8.92E-9 9.281E-6 6.885999,-1.2820646,-5.6039344,9.4785605,4.1531635,0.0371042 C01 [X(C17H28N2O3)] 1.3140342 -1.3150437 -0.3020119 @ 0.000024024 -0.000031594 0.000000456 -0.000017757 -0.000020593 0.000023963 -0.000016902 0.000017571 0.000000596 0.000007609 -0.000005429 -0.000003220 -0.000024750 -0.000014888 -0.000000564 -0.000002826 -0.000003476 -0.000000061 0.000001720 -0.000002421 0.000000101 0.000002016 -0.000005607 -0.000002599 -0.000006888 -0.000007849 0.000001029 -0.000023537 0.000003073 0.000000614 -0.000000534 -0.000003535 -0.000002668 -0.000010819 0.000033975 0.000003817 -0.000003859 -0.000007653 0.000007048 -0.000012120 0.000006028 0.000005104 0.000016487 0.000007616 -0.000016682 0.000005178 0.000009698 -0.000004551 0.000009281 0.000034579 -0.000003342 -0.000001448 0.000011955 0.000003261 -0.000006987 0.000016120 0.000004576 0.000011806 -0.000006787 0.000001034 0.000000695 -0.000014031 0.000002600 0.000042701 0.000007739 -0.000010996 0.000001025 -0.000003308 -0.000001280 0.000000052 -0.000003295 0.000000606 -0.000003548 -0.000004945 -0.000000298 -0.000001286 -0.000003669 0.000000299 -0.000000843 -0.000002375 0.000000089 -0.000000262 -0.000001197 -0.000001115 0.000000528 -0.000004959 -0.000000667 -0.000001903 -0.000002605 -0.000002422 0.000007654 -0.000002429 -0.000000188 0.000004402 -0.000001555 0.000002192 -0.000002911 -0.000005860 0.000001111 -0.000003429 -0.000003828 -0.000002226 -0.000005541 -0.000006054 -0.000000472 0.000001398 0.000005069 0.000003377 -0.000002782 0.000004024 -0.000004240 -0.000000059 0.000010396 0.000000604 -0.000005610 -0.000003644 0.000002632 0.000004288 -0.000012760 0.000004748 0.000001924 -0.000006446 0.000001108 0.000010503 0.000004109 -0.000004002 -0.000000608 0.000000971 -0.000001260 -0.000002666 0.000000570 -0.000004370 -0.000002936 0.000005201 -0.000001273 -0.000001493 0.000002447 -0.000004181 0.000004602 0.000005805 -0.000001668 -0.000000382 0.000004606 0.000000950 0.000002531 -0.000000276 0.000001231 0.000004263 0.000001521 0.000001201 280.19349999999986 AuxInfo=1/0/N:11,18,19,9,7,6,21,20,8,17,16,14,10,15,13,12,22,5,4,3,1,2/E:(2,3)/CRV:7.3,8.3,10.3,11.3,15.3,16.3,17.3,20.1/rA:50OOO1NNCCCCCCC3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s9;s1;s5s12;s4;s2s14;s12;s13;s4;s4;s16;s17s20;s2s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s16;s17;s5;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000050061 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C17H28N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:11,18,19,9,7,6,21,20,8,17,16,14,10,15,13,12,22,5,4,3,1,2/E:(2,3)/CRV:7.3,8.3,10.3,11.3,15.3,16.3,17.3,20.1/rA:50OOO1NNCCCCCCC3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s9;s1;s5s12;s4;s2s14;s12;s13;s4;s4;s16;s17s20;s2s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s16;s17;s5;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25006.inp" -scrdir="/scratch/" chk=000050061-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000050061 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000424 0.000088 0.082225 0.024465 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.229978e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1695.0912920130 276 640 276 84 84 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:11,18,19,9,7,6,21,20,8,17,16,14,10,15,13,12,22,5,4,3,1,2/E:(2,3)/CRV:7.3,8.3,10.3,11.3,15.3,16.3,17.3,20.1/rA:50OOO1NNCCCCCCC3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s9;s1;s5s12;s4;s2s14;s12;s13;s4;s4;s16;s17s20;s2s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s16;s17;s5;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.455769 0.000000 4.961970 2.358014 0.000000 8.045327 3.742754 5.173484 0.000000 2.622226 2.257596 2.371435 5.994041 0.000000 3.817732 7.478785 8.614404 10.451015 6.247593 0.000000 4.989844 8.013443 9.472768 10.566349 7.160627 1.545229 0.000000 2.418976 5.950341 7.082310 9.042828 4.721910 1.546569 2.571344 0.000000 6.350710 9.557832 10.975859 12.065745 8.642798 2.581289 1.545857 3.958293 0.000000 1.474332 5.815961 6.435300 9.276191 4.094341 2.553577 3.932950 1.529702 5.134814 0.000000 7.563813 10.300591 11.935240 12.426251 9.666541 3.958851 2.574472 5.145735 1.543889 6.473037 0.000000 1.409965 4.623021 4.416892 8.355667 2.411296 5.015187 6.305372 3.747129 7.590880 2.475616 8.875480 0.000000 2.382689 3.639034 3.016300 7.348125 1.416063 6.196933 7.350702 4.788053 8.732109 3.744660 9.919575 1.429780 0.000000 6.583294 2.410250 4.248511 1.481031 4.649767 9.000480 9.180081 7.575854 10.696082 7.798103 11.140300 6.959495 6.039936 0.000000 5.939673 1.485573 2.766908 2.484047 3.628014 8.887641 9.318677 7.376119 10.862888 7.299508 11.501595 6.034673 4.926222 1.534333 0.000000 2.502463 5.968309 5.434116 9.705902 3.718558 5.392693 6.841916 4.423920 7.945185 2.923712 9.349930 1.408338 2.466437 8.331706 7.338255 0.000000 3.691556 4.423168 2.974235 7.935212 2.507714 7.451632 8.680922 6.109802 10.016793 4.926965 11.254926 2.454604 1.413696 6.770831 5.461127 2.841929 0.000000 8.872123 4.836652 6.527772 1.476934 7.076876 10.851383 10.761769 9.542790 12.204175 9.983095 12.385804 9.357179 8.473790 2.461530 3.772147 10.743016 9.185652 0.000000 8.703199 4.416292 5.448444 1.478065 6.544820 11.243703 11.413803 9.824562 12.908323 9.969629 13.299178 8.897952 7.817491 2.471324 3.126632 10.196511 8.262681 2.446491 0.000000 3.769024 6.467693 5.400278 10.148283 4.247926 6.801606 8.257802 5.830814 9.343382 4.338878 10.760147 2.439818 2.835154 8.867110 7.698041 1.416351 2.454974 11.304197 10.531955 0.000000 4.221617 5.814371 4.343032 9.349072 3.776700 7.702777 9.071471 6.539077 10.280907 5.156731 11.626656 2.816208 2.445956 8.176343 6.875713 2.449085 1.414618 10.596651 9.650316 1.410619 0.000000 3.983927 1.410678 1.257401 4.910092 1.380866 7.487253 8.273015 5.943723 9.789742 5.447829 10.709626 3.736675 2.506896 3.713953 2.446884 4.958707 3.061216 6.126941 5.388029 5.251356 4.470056 0.000000 4.127907 7.973014 8.965702 11.010614 6.615381 1.110093 2.178493 2.185873 2.803908 2.789839 4.243437 5.183880 6.431558 9.551812 9.398511 5.385727 7.609314 11.474939 11.688960 6.753626 7.739698 7.887345 0.000000 4.137018 8.003791 8.997779 11.085331 6.638202 1.110096 2.178827 2.187048 2.812887 2.790350 4.249752 5.195705 6.450706 9.634115 9.429104 5.391249 7.629286 11.500790 11.944922 6.762399 7.755177 7.916639 1.777880 0.000000 5.091406 7.719028 9.299590 10.071361 7.054758 2.179991 1.109955 2.792505 2.179748 4.217326 2.800963 6.440439 7.373510 8.714033 8.966272 7.100015 8.730624 10.233883 10.838156 8.503226 9.221947 8.083122 2.536509 3.094534 0.000000 5.108449 7.766063 9.343945 10.169368 7.088934 2.180512 1.109880 2.802219 2.180213 4.223915 2.801263 6.458502 7.400711 8.820467 9.014060 7.109952 8.757799 10.279438 11.129479 8.515936 9.242630 8.125551 3.094637 2.530651 1.776020 0.000000 2.639058 5.599280 6.893969 8.565674 4.596686 2.187029 2.811120 1.107116 4.257913 2.159749 5.275420 3.984373 4.848697 7.125353 6.974781 4.815170 6.203185 8.987441 9.482008 6.177844 6.760101 5.721694 3.102773 2.544506 3.125529 2.585672 0.000000 2.626238 5.559246 6.854752 8.473321 4.566412 2.186220 2.811401 1.107156 4.251323 2.158780 5.270428 3.969436 4.824580 7.018287 6.937490 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4.266362 2.190316 5.310066 1.109833 6.705954 2.761176 4.086691 8.475703 7.895800 2.869165 5.127260 10.643754 10.708086 4.225875 5.175406 5.963830 3.171883 2.613741 4.793467 4.448547 2.518900 3.093561 5.197091 5.494842 1.803817 0.000000 8.501850 11.386922 12.979723 13.527261 10.688607 4.778431 3.537858 6.087531 2.203536 7.329485 1.105406 9.773406 10.875091 12.244175 12.600130 10.148351 12.184334 13.471627 14.392573 11.545005 12.480780 11.762929 4.929376 4.940535 3.815821 3.819021 6.267895 6.258672 2.531027 2.527006 7.471883 7.491754 0.000000 7.668199 10.111922 11.836979 12.044086 9.626967 4.279316 2.838369 5.296344 2.197769 6.684462 1.106399 9.008180 9.974004 10.796401 11.256104 9.574322 11.330358 11.963933 12.844394 10.983366 11.779904 10.602437 4.466950 4.812035 2.611352 3.159411 5.486347 5.186706 3.108099 2.548831 6.844684 7.085583 1.787051 0.000000 7.686400 10.157909 11.880916 12.137570 9.660558 4.283921 2.844285 5.308075 2.198531 6.694092 1.106340 9.027457 10.001472 10.893734 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1.104015 7.509222 5.393190 4.245396 2.896798 7.721263 6.783259 2.623070 9.893640 10.060463 9.596932 9.783908 7.684016 7.467952 12.015491 11.862190 8.220827 8.400611 13.311690 11.936860 12.098527 3.101252 2.574103 0.000000 6.373814 2.126397 2.899211 2.754855 4.018867 9.389705 9.845558 7.877094 11.387180 7.747221 12.035974 6.383416 5.226465 2.185997 1.103865 7.639154 5.636723 3.954971 3.576309 7.915706 7.028933 2.809461 9.974599 9.827945 9.590151 9.453456 7.368926 7.567539 11.756899 11.865376 8.415022 8.214441 13.132717 11.865933 11.765411 2.491825 3.102145 1.792573 0.000000 2.787482 6.794685 6.467147 10.518231 4.590356 4.824242 6.341775 4.135563 7.293966 2.615213 8.759794 2.179643 3.460972 9.104251 8.214107 1.093731 3.935641 11.479791 11.050323 2.178221 3.438352 5.898465 4.716790 4.713091 6.698941 6.699868 4.655477 4.657581 7.219896 7.219020 2.374138 2.370449 9.482176 9.053551 9.058119 9.022067 8.919457 8.441705 8.541645 0.000000 4.546359 4.189343 2.264620 7.418461 2.757497 8.356950 9.509320 6.950660 10.896101 5.875898 12.074623 3.439892 2.164182 6.393364 4.973088 3.933867 1.092030 8.744783 7.657191 3.450848 2.191335 2.779638 8.553946 8.577324 9.498686 9.530520 6.964154 6.936630 11.068421 11.040117 6.105162 6.119892 13.037043 12.103932 12.136481 6.742181 6.554758 4.770039 5.070017 5.027594 0.000000 2.134302 2.321571 3.238788 5.959257 1.024347 5.430545 6.234398 3.885525 7.741075 3.520419 8.707157 2.508014 2.075436 4.521252 3.805510 3.914700 3.383740 6.878646 6.625877 4.733918 4.521064 2.059908 5.869218 5.889147 6.099830 6.132459 3.704062 3.675783 8.072926 8.046908 4.132102 4.139169 9.744918 8.650107 8.681934 4.439709 4.412853 4.273962 4.283240 4.601149 3.761105 0.000000 8.664553 4.836777 6.649025 2.122810 7.007656 10.497137 10.362404 9.223244 11.788409 9.722265 11.940261 9.216879 8.405354 2.692124 3.932911 10.606674 9.184528 1.104316 3.399989 11.225818 10.580927 6.153386 11.206122 11.076852 9.914608 9.785136 8.562639 8.734253 12.314451 12.415538 10.466404 10.303917 13.021632 11.587328 11.487466 2.306221 3.330470 4.637555 3.936076 11.303317 8.806611 6.738306 0.000000 8.932957 5.169950 7.033654 2.181273 7.342452 10.630948 10.433732 9.395402 11.832278 9.952876 11.927311 9.529280 8.748966 2.817909 4.296519 10.926523 9.557110 1.120035 2.798285 11.575479 10.953195 6.513319 11.210096 11.357724 9.814593 9.999071 8.903160 8.718882 12.495376 12.346306 10.552280 10.689959 12.997511 11.422498 11.593467 2.892369 2.871867 4.726605 4.703738 11.602686 9.195614 7.036390 1.800842 0.000000 9.914791 5.759725 7.239518 2.119076 8.015646 11.953638 11.856067 10.640433 13.291170 11.055207 13.442951 10.340314 9.392007 3.409534 4.553730 11.712253 10.013584 1.104918 2.666141 12.207148 11.428129 6.978611 12.578984 12.593878 11.325404 11.358479 10.075167 10.061327 13.876379 13.847319 11.707764 11.701412 14.523677 13.010689 13.050908 3.572459 3.920069 4.888603 4.603687 12.482566 9.492064 7.886945 1.786425 1.797704 0.000000 8.737555 4.728609 5.932443 2.175139 6.768945 11.057709 11.156732 9.697235 12.614269 9.926715 12.950553 9.023252 8.040701 2.816408 3.674849 10.325790 8.574175 2.792174 1.120288 10.737184 9.938621 5.742499 11.438733 11.838508 10.490959 10.940741 9.437675 8.935151 13.308634 12.939724 10.323378 10.748975 14.028014 12.416615 12.811580 3.724271 2.574019 3.422984 4.350750 11.125289 8.053399 6.753906 3.814146 2.680822 3.112718 0.000000 8.378344 4.099449 4.690659 2.133056 6.063700 11.202311 11.518899 9.735726 13.033765 9.713259 13.544811 8.409072 7.237769 2.721829 2.804436 9.643817 7.531950 3.404995 1.103184 9.856361 8.892596 4.827938 11.595984 11.876198 10.981424 11.292301 9.454577 9.103949 13.622025 13.363799 10.132689 10.433753 14.638484 13.127580 13.400580 3.769651 2.952128 2.220873 3.265510 10.552216 6.848790 6.300891 4.234128 3.825389 3.656288 1.799163 0.000000 9.767033 5.418719 6.303850 2.119215 7.559561 12.304097 12.439664 10.889076 13.928185 11.043412 14.272916 9.935057 8.816418 3.416096 4.046199 11.223183 9.191552 2.662829 1.104455 11.510172 10.574438 6.352995 12.770325 12.993470 11.863344 12.119111 10.510955 10.238027 14.546168 14.331975 11.532464 11.759484 15.365493 13.808802 14.041199 4.214056 3.736330 3.800703 4.291081 12.096722 8.521231 7.671992 3.653070 3.109589 2.403103 1.800664 1.781032 0.000000 4.668998 7.561632 6.420368 11.234675 5.342677 7.320580 8.829006 6.524651 9.790569 4.997873 11.259743 3.429908 3.930261 9.960389 8.779649 2.175557 3.448059 12.398091 11.596077 1.095107 2.180314 6.332987 7.179453 7.184267 9.139164 9.147077 6.937052 6.930621 9.688211 9.680729 4.748436 4.754189 11.973869 11.536552 11.546790 10.063440 9.897029 8.776457 8.978699 2.500155 4.359682 5.805551 12.317062 12.668266 13.296886 11.796258 10.897096 12.567521 0.000000 5.316080 6.549845 4.782388 9.923878 4.671049 8.770149 10.154798 7.629686 11.344004 6.231926 12.704520 3.911209 3.433696 8.846543 7.466480 3.442126 2.170903 11.231265 10.138624 2.176750 1.095004 5.156035 8.777348 8.793579 10.308748 10.330053 7.847154 7.828738 11.362892 11.343081 6.194725 6.206970 13.546045 12.863148 12.885976 9.130574 8.928458 7.266340 7.551261 4.343506 2.517820 5.496605 11.255832 11.642569 12.001649 10.476794 9.304331 11.006761 2.514401 0.000000 C17H28N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:11,18,19,9,7,6,21,20,8,17,16,14,10,15,13,12,22,5,4,3,1,2/E:(2,3)/CRV:7.3,8.3,10.3,11.3,15.3,16.3,17.3,20.1/rA:50OOO1NNCCCCCCC3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s9;s1;s5s12;s4;s2s14;s12;s13;s4;s4;s16;s17s20;s2s3s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;s15;s16;s17;s5;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2135069 0.1051650 0.0712930 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= 17766 NPrTT= 88956 LenC2= 13251 LenP2D= 39374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.02D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 255 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -997.988591327868 -997.948891628918 0.039699698950 -998.295992799757 -0.347101170838 -998.188806315045 0.107186484712 -998.417733647001 -0.228927331957 -998.473215391726 -0.055481744724 -998.474127069787 -0.000911678061 -998.474400100801 -0.000273031014 -998.474419144525 -0.000019043724 -998.474538909897 -0.000119765373 -998.474540015153 -0.000001105256 -998.474540877721 -0.000000862568 -998.474541857173 -0.000000979452 -998.474542027894 -0.000000170721 -998.474542037191 -0.000000009297 -998.474542037480 -0.000000000288 -998.474542037516 -0.000000000036 -998.474542037550 -0.000000000034 -998.474542038 18 9.934599778943e+02 -5.716879487798e+03 2.029853675853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250954 IEndB= 250954 NGot= 402653184 MDV= 402495323 LenX= 402495323 LenY= 402418706 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652404 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 3.68D+02 1.05D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.48D+02 2.89D+00. 150 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 5.19D-01 7.54D-02. 150 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.73D-04 1.27D-03. 77 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 2.46D-08 1.62D-05. 8 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 2.75D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 9.08D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 687 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.557 -12.346 263.963 -1.296 4.812 133.818 415.625 -14.404 421.310 -5.300 9.973 219.488 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4699.700S 2017-05-17T00:45:56.000+02:00 -18.79804 -18.79373 -18.74357 -14.03588 -13.99181 -10.04188 -9.96413 -9.96034 -9.95033 -9.94436 -9.92115 -9.91101 -9.90997 -9.90594 -9.90380 -9.90184 -9.90119 -9.89706 -9.89605 -9.89484 -9.89428 -9.88391 -1.00190 -0.97294 -0.92128 -0.86427 -0.83640 -0.76927 -0.73858 -0.70740 -0.69587 -0.67134 -0.66984 -0.64065 -0.63628 -0.60274 -0.59096 -0.56694 -0.54245 -0.53401 -0.52035 -0.51964 -0.51296 -0.49556 -0.47624 -0.45741 -0.44673 -0.43783 -0.41753 -0.41447 -0.41104 -0.40866 -0.40540 -0.40071 -0.39021 -0.38261 -0.38100 -0.37764 -0.37384 -0.36077 -0.35553 -0.34989 -0.34669 -0.33861 -0.33214 -0.32459 -0.32334 -0.32287 -0.31647 -0.31220 -0.30981 -0.29604 -0.29499 -0.29253 -0.28910 -0.28162 -0.27945 -0.27532 -0.26915 -0.24378 -0.22277 -0.20853 -0.18007 -0.16205 -0.03907 -0.02375 0.01341 0.03554 0.04885 0.07179 0.07929 0.08417 0.09053 0.09940 0.10092 0.10542 0.11007 0.11139 0.11636 0.11759 0.13298 0.13429 0.13440 0.13620 0.13777 0.14361 0.14693 0.15061 0.15670 0.15853 0.16635 0.16643 0.16947 0.17401 0.17672 0.18344 0.18521 0.18977 0.19196 0.19326 0.19702 0.20003 0.20456 0.20830 0.21492 0.21862 0.22350 0.22941 0.23553 0.24208 0.24556 0.24923 0.25029 0.25630 0.25768 0.26669 0.26937 0.27076 0.27400 0.27901 0.28995 0.29247 0.29718 0.30265 0.30803 0.31621 0.31863 0.32103 0.32809 0.33329 0.33768 0.34154 0.34474 0.34582 0.36083 0.36413 0.36851 0.37277 0.37940 0.38249 0.38519 0.39225 0.40075 0.40251 0.40787 0.41288 0.42146 0.42812 0.43509 0.43969 0.44269 0.45667 0.45946 0.47099 0.47891 0.48801 0.49383 0.49813 0.51476 0.52532 0.54104 0.55249 0.55798 0.57575 0.58349 0.60605 0.61744 0.62295 0.64243 0.65007 0.66838 0.70315 0.72102 0.72782 0.72895 0.76376 0.79072 0.80822 0.83848 0.84321 0.84782 0.85700 0.86862 0.87389 0.87808 0.90154 0.90907 0.92005 0.92517 0.93547 0.94280 0.95043 0.97274 0.98609 0.98747 0.99061 0.99782 1.00626 1.01732 1.02579 1.03757 1.05626 1.06642 1.07032 1.07449 1.08014 1.08320 1.09272 1.11289 1.12773 1.13353 1.14011 1.14523 1.15476 1.17238 1.17593 1.17830 1.18132 1.19706 1.21148 1.22981 1.25315 1.28035 1.33972 1.35576 1.37122 1.42119 1.44158 1.47174 1.49599 1.52967 1.68194 1.73494 1.80961 22.28852 22.39654 22.47879 22.49725 22.54159 22.55239 22.55761 22.59066 22.59181 22.59679 22.63415 22.63792 22.66425 22.66999 22.67359 22.69135 22.78297 31.50582 31.51728 41.51979 41.54473 41.56275 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.320794 -0.311543 -0.277476 -0.091469 -0.446321 -0.360542 -0.347472 -0.408250 -0.355615 -0.297336 -0.693516 0.213880 0.266042 -0.360847 -0.251147 -0.322577 -0.332876 -0.613193 -0.613234 -0.255322 -0.233969 0.251011 0.189287 0.189893 0.190261 0.190954 0.214148 0.213500 0.195503 0.195237 0.209965 0.210055 0.217442 0.210523 0.210782 0.222495 0.194393 0.230531 0.237763 0.247679 0.300646 0.361707 0.228099 0.188407 0.222823 0.188931 0.226841 0.224659 0.223936 0.226111 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 O O O N N C C C C C C C C C C C C C C C C C -0.320794 -0.311543 -0.277476 -0.091469 -0.084615 0.018638 0.033743 0.019398 0.035125 0.122684 -0.054770 0.213880 0.266042 0.056041 0.217147 -0.074899 -0.032230 0.026135 0.027197 -0.031386 -0.007858 0.251011 0.00000 -1.41963233e+00 -1.20575066e+00 2.80093436e-01 2.64556825e+02 -1.23459450e+01 2.63962931e+02 -1.29634139e+00 4.81231547e+00 1.33818292e+02 -4.3599 -0.0008 -0.0003 0.0008 1.6767 5.2785 11.3673 20.3738 21.5822 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3055 20.3429 21.5451 24.9118 35.3794 51.1617 60.3719 72.9486 76.3444 89.8509 102.9012 108.1327 125.3175 142.1194 147.9641 157.6881 185.4800 190.9544 208.2522 220.3286 229.5196 231.2392 246.6121 273.4628 304.1788 319.9886 345.1060 371.1754 413.7522 426.1924 431.1430 455.5774 471.0288 520.0587 557.9284 591.7792 604.7392 685.8109 701.2860 723.5961 724.8612 742.8686 748.6973 754.6075 782.1185 798.7477 806.0217 823.2202 837.3429 853.8765 889.6809 892.7395 919.2382 934.7095 975.5604 978.8151 990.7804 1008.0079 1015.3783 1034.1721 1035.1531 1043.4344 1048.6932 1066.7427 1074.5111 1088.4076 1088.8791 1095.4523 1108.7153 1126.3385 1138.9338 1150.1674 1165.4366 1173.7165 1176.0239 1195.9658 1196.2332 1237.7880 1239.1852 1245.8710 1255.5751 1265.4984 1279.3426 1285.4141 1288.1040 1292.7090 1295.7664 1307.0660 1326.8678 1341.2246 1356.1765 1377.9047 1385.9206 1390.3097 1400.0176 1420.4415 1442.6724 1443.5251 1461.6415 1463.7054 1465.6145 1466.9383 1467.4843 1472.7920 1475.4967 1476.6360 1477.5634 1480.1564 1485.0549 1487.0308 1489.1121 1492.6326 1522.9956 1604.6369 1612.0207 1660.3101 2849.9535 2858.3980 2877.7066 2951.1501 2955.5094 2959.9002 2969.7500 2973.7806 2991.5025 2992.0390 3006.8311 3010.1169 3019.0123 3020.1403 3030.3455 3033.1695 3041.0504 3060.5523 3070.5292 3073.2472 3078.7073 3086.1545 3092.7174 3135.3661 3153.3467 3169.5398 3188.3404 3518.2256 2.8669 3.5781 3.8187 4.2623 1.6905 3.9901 5.0040 3.7605 3.5218 2.3614 3.6074 1.8668 2.5058 3.5946 2.3054 3.6028 4.3087 4.2987 5.5273 1.0952 1.5820 1.1391 2.5115 3.1423 4.6855 4.7693 2.5937 3.4628 3.3130 2.6933 3.2634 3.3022 3.5169 4.4196 3.8701 6.7542 6.0094 4.8322 8.0942 2.4212 1.0674 1.6642 1.1391 1.2332 6.2289 1.2129 1.1501 3.9667 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