Gaussian 09 GINC-KIMIK2027 CBGUSER 000030922 EM64L-G09RevD.01 1-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 238.17669999999987 0 1 AuxInfo=1/0/N:17,11,12,19,18,16,10,14,13,8,15,9,7,6,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,18.1/rA:42OO1NCCC3C3CC3CCCC3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s2s4;s8;s5;s5;s6;s7;s3s10;s13;s9;s14s16;s3;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s16;s17;s17;s17;s18;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2845.inp" -scrdir="/scratch/" chk=000030922.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030922 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 19 19 4 5 9 15 19 39 6 8 9 7 11 12 7 13 14 10 20 21 17 15 22 23 24 25 26 27 28 29 16 30 18 31 32 33 18 34 35 36 37 38 40 41 42 1.4473 1.454 1.2301 1.4581 1.4561 1.0196 1.489 1.5219 1.4975 1.4942 1.5271 1.5273 1.3893 1.3865 1.3868 1.5287 1.0966 1.0986 1.5047 1.5278 1.0972 1.0962 1.096 1.0965 1.0953 1.0961 1.0952 1.0966 1.396 1.0841 1.3959 1.0848 1.0969 1.0968 1.4021 1.0865 1.0919 1.091 1.095 1.0865 1.0949 1.0949 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 15 15 19 1 1 1 6 6 8 1 1 1 7 7 11 4 4 7 5 5 6 4 4 4 10 10 20 2 2 4 8 8 8 15 15 22 5 5 5 24 24 25 5 5 5 27 27 28 6 6 16 7 7 18 3 3 3 10 10 32 13 13 18 9 9 9 35 35 36 14 14 16 3 3 3 40 40 41 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 5 19 39 39 6 8 9 8 9 9 7 11 12 11 12 12 7 13 13 6 14 14 10 20 21 20 21 21 4 17 17 15 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 16 30 30 18 31 31 10 32 33 32 33 33 18 34 34 35 36 37 36 37 37 16 38 38 40 41 42 41 42 42 110.8548 110.8833 109.65 109.4183 105.1534 108.6856 104.477 113.8195 112.6804 111.3162 104.7358 107.7924 108.0538 112.5431 112.3936 110.9302 109.5729 129.35 121.0767 109.586 129.4323 120.9817 111.4522 111.4144 109.5275 109.5743 108.2694 106.4291 121.6384 121.6376 116.7239 111.1306 110.0333 110.739 109.375 108.2434 107.217 110.7907 111.173 111.8261 106.42 108.4566 107.965 110.7512 111.9481 111.0216 108.4266 106.3789 108.103 118.458 121.7797 119.7524 118.4943 121.1677 120.3379 110.3197 110.1871 109.894 109.495 109.0385 107.8598 120.4919 119.8295 119.6782 110.2577 111.8055 108.5662 110.8602 108.0856 107.117 120.4973 119.8196 119.683 111.2673 111.5488 109.426 109.1256 107.4455 107.8839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 19 19 19 39 39 39 15 15 15 39 39 39 1 1 8 8 9 9 1 1 1 6 6 6 9 9 9 1 1 6 6 8 8 1 1 11 11 12 12 1 1 1 7 7 7 12 12 12 1 1 1 7 7 7 11 11 11 4 4 13 13 4 4 7 7 5 5 6 6 4 4 4 20 20 20 21 21 21 2 2 2 4 4 4 8 8 8 22 22 22 23 23 23 6 6 30 30 7 7 31 31 13 13 34 34 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 4 4 4 5 5 5 15 15 15 15 15 15 19 19 19 19 19 19 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 6 8 9 7 11 12 10 32 33 10 32 33 40 41 42 40 41 42 7 13 7 13 7 13 10 20 21 10 20 21 10 20 21 2 17 2 17 2 17 6 14 6 14 6 14 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 5 14 5 14 16 30 16 30 18 31 18 31 15 22 23 15 22 23 15 22 23 35 36 37 35 36 37 3 32 33 3 32 33 3 32 33 18 34 18 34 16 38 16 38 14 38 14 38 3.137 125.3642 -115.7121 -3.044 117.0047 -123.0475 -178.5972 60.3845 -58.3369 60.4673 -60.5511 -179.2725 61.061 -61.0599 179.6415 -177.8667 60.0125 -59.2862 -1.9823 178.2624 -120.8231 59.4216 111.2139 -68.5414 61.6421 -175.622 -58.1423 178.4464 -58.8176 58.662 -52.893 69.8429 -172.6774 -6.283 173.613 -119.8926 60.0034 110.8416 -69.2623 1.7394 -178.3182 -115.0862 64.8562 118.8017 -61.256 58.705 -59.4147 179.8261 173.6945 55.5747 -65.1844 -59.408 -177.5278 61.713 -58.9797 179.8815 58.9674 -174.0457 64.8155 -56.0986 58.9745 -62.1643 176.9216 0.1452 -179.8029 179.9242 -0.0238 179.7847 -1.3622 0.0538 178.9069 -179.9589 0.0224 -0.0222 179.9591 178.5647 -60.137 58.219 54.7801 176.0783 -65.5656 -60.9095 60.3887 178.7448 98.5948 -137.5926 -19.6369 -81.3013 42.5113 160.4671 179.131 -59.4387 58.3578 57.4479 178.8782 -63.3254 -59.0576 62.3727 -179.8309 -0.0385 179.7159 -178.9155 0.8389 0.0371 -179.9345 -179.9444 0.084 -0.0068 179.9649 -179.7616 0.2101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 252 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 11632 LenP2D= 37354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.87D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00301 0.00383 0.00397 0.00406 0.00486 0.00739 0.00860 0.00957 0.01188 0.01425 0.01743 0.01786 0.02093 0.02118 0.02122 0.02204 0.02213 0.02235 0.02312 0.03031 0.03600 0.03863 0.04362 0.04455 0.04868 0.04900 0.05453 0.05561 0.05605 0.05649 0.05775 0.05795 0.06355 0.06980 0.07022 0.07445 0.07600 0.08251 0.08411 0.08655 0.09174 0.09256 0.10466 0.11937 0.12199 0.12415 0.12860 0.13636 0.14270 0.15747 0.15900 0.15976 0.15999 0.15999 0.16000 0.16000 0.16001 0.16004 0.16017 0.16033 0.16043 0.16083 0.16148 0.16272 0.17128 0.20326 0.20727 0.21910 0.22003 0.22237 0.22434 0.22690 0.23342 0.24511 0.25820 0.27904 0.29370 0.29752 0.29832 0.29901 0.30449 0.30517 0.32181 0.32577 0.33767 0.33880 0.33962 0.34027 0.34049 0.34088 0.34110 0.34129 0.34146 0.34176 0.34189 0.34231 0.34253 0.34294 0.34308 0.34359 0.34521 0.34679 0.35174 0.35216 0.35294 0.35380 0.35494 0.36554 0.37315 0.37527 0.39384 0.41701 0.42752 0.44847 0.45750 0.46858 0.47232 0.48843 0.91519 RFO step: Lambda=-9.05161931D-07. 1 2 3 0.00173662 0.00000199 0.00000000 0.00000413 0.00000378 0.00000378 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 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 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 2.79344 2.85437 2.37005 2.78826 2.78393 1.94388 2.89389 2.92818 2.97447 2.88073 2.91662 2.91333 2.67226 2.66340 2.66037 2.91776 2.09526 2.09149 2.88492 2.91096 2.08543 2.10049 2.08622 2.08094 2.09078 2.08581 2.08943 2.08477 2.67540 2.07157 2.67601 2.07116 2.12368 2.09616 2.67536 2.07029 2.08813 2.08913 2.08062 2.07048 2.09056 2.11480 2.08714 1.94351 2.00391 1.94696 1.96074 1.81560 1.88145 1.91534 1.98609 1.89360 1.96520 1.79446 1.90514 1.85605 1.97468 1.97027 1.95149 1.90999 2.26600 2.10720 1.93568 2.24423 2.10292 1.98091 1.90979 1.86824 1.92868 1.90851 1.86311 2.11355 2.11340 2.05573 1.95538 1.90753 1.92365 1.91023 1.90528 1.85925 1.91466 1.92508 1.92874 1.88660 1.89573 1.91229 1.91196 1.93207 1.93262 1.89202 1.89486 1.89946 2.07520 2.11632 2.09154 2.07822 2.10650 2.09843 1.93841 1.96683 1.88402 1.90909 1.90787 1.85494 2.10147 2.09100 2.09072 1.94211 1.93127 1.90499 1.87201 1.90846 1.90443 2.10123 2.09238 2.08955 1.91086 1.99780 1.91562 1.87268 1.87557 1.88714 0.21770 2.33180 -1.80540 -0.19384 1.90713 -2.26800 -3.14071 0.99350 -1.04946 0.88637 -1.26261 2.97761 1.11514 -0.98791 -3.11328 -2.91877 1.26136 -0.86401 -0.15586 2.98258 -2.19846 0.93998 1.88246 -1.26228 0.99471 -3.12533 -1.11262 2.99868 -1.12136 0.89136 -1.12046 1.04269 3.05541 0.32145 -2.85398 -1.65167 1.45608 2.41716 -0.75827 0.08994 -3.02283 -1.96246 1.20795 2.08241 -1.03036 1.10710 -0.96913 -3.08631 3.09359 1.01736 -1.09982 -0.94158 -3.01781 1.14820 -1.01442 -3.09996 1.07498 -2.96929 1.22835 -0.87990 1.06355 -1.02199 -3.13024 0.04002 -3.12771 -3.09876 0.01669 3.13346 -0.02554 -0.01158 3.11260 3.10318 -0.02928 -0.00717 -3.13963 -3.12062 -1.00034 1.03734 1.00973 3.13001 -1.11550 -1.03615 1.08413 3.12181 2.19586 -2.00786 0.08809 -0.91190 1.16757 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0.00043 -0.00026 -0.00044 0.00000 -0.00001 0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00003 -0.00005 -0.00018 0.00009 0.00058 0.00029 0.00042 0.00034 0.00008 0.00006 0.00001 -0.00024 -0.00026 -0.00031 0.00027 0.00023 0.00026 0.00058 0.00054 0.00057 -0.00001 0.00043 0.00016 0.00060 -0.00024 0.00020 0.00136 0.00123 0.00144 0.00134 0.00121 0.00142 0.00112 0.00100 0.00121 -0.00081 -0.00108 -0.00045 -0.00071 -0.00077 -0.00103 -0.00031 -0.00016 -0.00048 -0.00033 -0.00040 -0.00025 0.00100 0.00113 0.00094 0.00108 0.00121 0.00102 0.00106 0.00118 0.00100 0.00045 0.00043 0.00036 0.00053 0.00052 0.00045 0.00051 0.00050 0.00043 0.00021 0.00007 -0.00019 -0.00032 -0.00025 -0.00002 0.00023 0.00047 0.00005 -0.00002 0.00021 0.00015 0.00144 0.00151 0.00159 0.00119 0.00127 0.00134 0.00138 0.00145 0.00153 0.00109 0.00188 0.00145 0.00134 0.00213 0.00170 0.00046 0.00052 0.00050 0.00035 0.00041 0.00039 0.00012 0.00018 0.00016 -0.00004 -0.00001 -0.00027 -0.00024 -0.00002 -0.00006 0.00005 0.00001 -0.00007 -0.00003 -0.00010 -0.00006 2.79340 2.85438 2.37004 2.78819 2.78383 1.94385 2.89394 2.92819 2.97434 2.88070 2.91660 2.91328 2.67230 2.66339 2.66036 2.91774 2.09517 2.09149 2.88513 2.91100 2.08545 2.10050 2.08624 2.08094 2.09080 2.08583 2.08942 2.08480 2.67541 2.07156 2.67602 2.07117 2.12369 2.09616 2.67538 2.07030 2.08803 2.08914 2.08072 2.07049 2.09058 2.11484 2.08716 1.94360 2.00399 1.94705 1.96085 1.81556 1.88117 1.91543 1.98646 1.89293 1.96571 1.79442 1.90528 1.85599 1.97476 1.97027 1.95139 1.90997 2.26600 2.10720 1.93573 2.24419 2.10292 1.98066 1.91025 1.86831 1.92845 1.90852 1.86306 2.11368 2.11290 2.05609 1.95534 1.90762 1.92338 1.91026 1.90534 1.85940 1.91467 1.92519 1.92876 1.88644 1.89567 1.91237 1.91188 1.93211 1.93270 1.89205 1.89479 1.89945 2.07519 2.11635 2.09152 2.07822 2.10650 2.09843 1.93841 1.96688 1.88402 1.90908 1.90781 1.85495 2.10147 2.09098 2.09073 1.94219 1.93156 1.90487 1.87244 1.90820 1.90400 2.10123 2.09237 2.08956 1.91089 1.99783 1.91564 1.87268 1.87554 1.88709 0.21752 2.33189 -1.80482 -0.19355 1.90755 -2.26766 -3.14062 0.99356 -1.04945 0.88613 -1.26287 2.97730 1.11541 -0.98768 -3.11302 -2.91819 1.26191 -0.86344 -0.15587 2.98301 -2.19830 0.94058 1.88222 -1.26208 0.99606 -3.12410 -1.11117 3.00002 -1.12015 0.89278 -1.11933 1.04369 3.05662 0.32064 -2.85506 -1.65212 1.45537 2.41639 -0.75931 0.08963 -3.02299 -1.96294 1.20762 2.08201 -1.03061 1.10811 -0.96800 -3.08536 3.09467 1.01857 -1.09880 -0.94052 -3.01663 1.14919 -1.01397 -3.09952 1.07534 -2.96876 1.22887 -0.87945 1.06406 -1.02149 -3.12981 0.04023 -3.12764 -3.09895 0.01637 3.13322 -0.02555 -0.01135 3.11307 3.10323 -0.02930 -0.00696 -3.13949 -3.11918 -0.99882 1.03893 1.01092 3.13128 -1.11416 -1.03477 1.08558 3.12334 2.19695 -2.00598 0.08954 -0.91056 1.16970 -3.01797 3.13404 -0.96726 1.05709 1.01520 -3.08610 -1.06174 -1.01376 1.16812 -3.09071 -0.00274 3.13647 -3.12740 0.01181 -0.00709 -3.14019 3.12548 -0.00762 0.01201 -3.13806 -3.12720 0.00591 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000039 0.008940 0.001737 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.273871e-06 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 19 19 4 5 9 15 19 39 6 8 9 7 11 12 7 13 14 10 20 21 17 15 22 23 24 25 26 27 28 29 16 30 18 31 32 33 18 34 35 36 37 38 40 41 42 1.4782 1.5105 1.2542 1.4755 1.4732 1.0287 1.5314 1.5495 1.574 1.5244 1.5434 1.5417 1.4141 1.4094 1.4078 1.544 1.1088 1.1068 1.5266 1.5404 1.1036 1.1115 1.104 1.1012 1.1064 1.1038 1.1057 1.1032 1.4158 1.0962 1.4161 1.096 1.1238 1.1092 1.4157 1.0956 1.105 1.1055 1.101 1.0957 1.1063 1.1191 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 15 15 19 1 1 1 6 6 8 1 1 1 7 7 11 4 4 7 5 5 6 4 4 4 10 10 20 2 2 4 8 8 8 15 15 22 5 5 5 24 24 25 5 5 5 27 27 28 6 6 16 7 7 18 3 3 3 10 10 32 13 13 18 9 9 9 35 35 36 14 14 16 3 3 3 40 40 41 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 5 19 39 39 6 8 9 8 9 9 7 11 12 11 12 12 7 13 13 6 14 14 10 20 21 20 21 21 4 17 17 15 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 16 30 30 18 31 31 10 32 33 32 33 33 18 34 34 35 36 37 36 37 37 16 38 38 40 41 42 41 42 42 111.3546 114.8156 111.5524 112.3419 104.0261 107.799 109.7412 113.7948 108.4954 112.5979 102.8151 109.1567 106.344 113.1411 112.8882 111.8121 109.4342 129.8321 120.7335 110.9066 128.5849 120.4884 113.4977 109.4228 107.042 110.5052 109.3495 106.7483 121.0974 121.0889 117.7847 112.0353 109.2932 110.2172 109.4481 109.1645 106.5273 109.7018 110.2991 110.5087 108.094 108.6176 109.5664 109.547 110.6993 110.7307 108.4048 108.5674 108.8311 118.9002 121.2561 119.8362 119.0732 120.6936 120.2312 111.0627 112.6912 107.9467 109.3825 109.3129 106.28 120.4051 119.8052 119.7895 111.2748 110.6534 109.1478 107.2583 109.347 109.1159 120.3916 119.8845 119.7222 109.484 114.4655 109.7572 107.2969 107.4623 108.1251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 4 4 4 19 19 19 39 39 39 15 15 15 39 39 39 1 1 8 8 9 9 1 1 1 6 6 6 9 9 9 1 1 6 6 8 8 1 1 11 11 12 12 1 1 1 7 7 7 12 12 12 1 1 1 7 7 7 11 11 11 4 4 13 13 4 4 7 7 5 5 6 6 4 4 4 20 20 20 21 21 21 2 2 2 4 4 4 8 8 8 22 22 22 23 23 23 6 6 30 30 7 7 31 31 13 13 34 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 4 4 4 5 5 5 15 15 15 15 15 15 19 19 19 19 19 19 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 6 8 9 7 11 12 10 32 33 10 32 33 40 41 42 40 41 42 7 13 7 13 7 13 10 20 21 10 20 21 10 20 21 2 17 2 17 2 17 6 14 6 14 6 14 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 5 14 5 14 16 30 16 30 18 31 18 31 15 22 23 15 22 23 15 22 23 35 36 37 35 36 37 3 32 33 3 32 33 3 32 33 18 34 18 34 16 38 16 38 14 38 14 12.4734 133.6024 -103.4419 -11.1062 109.2705 -129.9467 -179.9492 56.9235 -60.1298 50.7851 -72.3422 170.6046 63.8929 -56.6029 -178.3779 -167.2333 72.2709 -49.5041 -8.9302 170.8894 -125.9626 53.857 107.8569 -72.3235 56.9924 -179.0683 -63.7482 171.8117 -64.249 51.0711 -64.1976 59.7418 175.0619 18.4178 -163.5211 -94.634 83.4271 138.4931 -43.4458 5.1532 -173.1956 -112.4406 69.2107 119.3134 -59.0354 63.4324 -55.5268 -176.8323 177.2497 58.2905 -63.015 -53.9485 -172.9077 65.7868 -58.1219 -177.6145 61.5916 -170.1279 70.3795 -50.4144 60.937 -58.5556 -179.3495 2.293 -179.2049 -177.5458 0.9563 179.5343 -1.4632 -0.6636 178.3388 177.799 -1.6779 -0.4109 -179.8878 -178.7984 -57.3152 59.4352 57.8531 179.3363 -63.9134 -59.3671 62.1161 178.8664 125.8134 -115.042 5.0472 -52.2479 66.8968 -173.014 179.5408 -55.4498 60.5384 58.1467 -176.8439 -60.8557 -58.0914 66.918 -177.0938 -0.1546 179.7072 -179.1716 0.6902 -0.405 -179.9161 179.0743 -0.4367 0.692 -179.7962 -179.1698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 238.17669999999987 AuxInfo=1/0/N:17,11,12,19,18,16,10,14,13,8,15,9,7,6,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,18.1/rA:42OO1NCCC3C3CC3CCCC3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s2s4;s8;s5;s5;s6;s7;s3s10;s13;s9;s14s16;s3;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s16;s17;s17;s17;s18;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.532954 0.000000 5.201186 5.393449 0.000000 1.447350 2.384956 4.971730 0.000000 1.453963 3.545798 6.556290 2.388966 0.000000 2.332096 3.435074 6.281856 1.489006 2.356745 0.000000 2.334888 3.974854 7.078886 2.352270 1.494161 1.389260 0.000000 2.412928 3.381026 3.805980 1.521856 3.493803 2.522599 3.481263 0.000000 2.328299 1.230060 5.171071 1.497495 3.336206 2.485798 3.367729 2.493074 0.000000 2.919944 3.363555 2.451054 2.520812 4.287328 3.866395 4.685596 1.528660 2.909920 0.000000 2.408970 3.593844 7.506049 3.415142 1.527140 3.427351 2.512818 4.723137 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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 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 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.13233 0.85930 0.93638 0.95471 1.08214 1.00883 1.34602 0.30030 0.22482 0.45275 1.13251 0.85912 0.97814 0.85554 0.94507 1.23576 1.19935 0.32842 0.31495 0.30391 1.15937 0.83096 0.84075 0.74655 0.90369 1.21847 0.92823 0.06879 0.46036 0.09612 1.17430 0.81362 0.74155 0.54215 0.92697 0.73777 0.92517 -0.04428 -0.05031 0.02010 1.17440 0.81380 0.74737 0.47244 0.73844 0.90464 0.90034 0.07507 -0.02626 0.02816 1.17428 0.81363 0.75234 0.41345 0.89343 0.94475 0.80455 -0.10111 -0.09618 0.18446 1.17431 0.81361 0.75747 0.42130 0.92367 0.91406 0.79350 -0.06446 -0.15692 0.17260 1.17425 0.81407 0.72565 0.63179 0.86708 0.92006 0.89754 0.04909 0.21594 0.20311 1.17458 0.81367 0.79439 0.34054 0.66443 0.90981 0.90641 0.17710 0.04529 0.06915 1.17422 0.81414 0.72326 0.62183 0.85508 0.93936 0.89412 0.06135 0.18453 0.11343 1.17422 0.81421 0.72918 0.68067 0.91731 0.92124 0.89078 0.18684 0.23686 0.16124 1.17422 0.81420 0.72907 0.68451 0.92835 0.90931 0.88964 0.21827 0.21330 0.16749 1.17430 0.81394 0.75104 0.52706 0.92092 0.93824 0.79181 0.11224 0.15338 0.20746 1.17431 0.81395 0.75099 0.53704 0.91870 0.93987 0.78865 0.13005 0.16333 0.22224 1.17430 0.81418 0.73195 0.61271 0.82877 0.90754 0.91312 0.02580 0.21636 0.18887 1.17437 0.81409 0.75351 0.52832 0.90510 0.94105 0.77937 0.02468 0.13048 0.21675 1.17414 0.81423 0.72689 0.70690 0.93622 0.88672 0.94271 0.22886 0.15812 0.24058 1.17438 0.81410 0.75531 0.52375 0.92522 0.91858 0.77922 0.15483 -0.03703 0.23221 1.17423 0.81436 0.73531 0.67054 0.86636 0.93243 0.90533 0.15051 0.20510 0.19532 0.51848 0.28167 0.51432 0.24594 0.51094 0.21833 0.52105 0.28251 0.51202 0.24651 0.51256 0.24448 0.51422 0.28861 0.51233 0.24627 0.51409 0.28261 0.51343 0.25989 0.52204 0.22359 0.52024 0.22609 0.52362 0.29834 0.52070 0.26245 0.52006 0.24614 0.50807 0.22723 0.51425 0.25004 0.50850 0.22814 0.51993 0.24601 0.51364 0.24211 0.51714 0.25558 0.52073 0.29067 0.51774 0.25239 1.3855 -3.6899 2.3727 4.6005 -103.3192 -109.5388 -121.5548 9.4083 1.1673 5.3054 8.1517 1.9322 -10.0838 9.4083 1.1673 5.3054 36.6874 -12.0876 9.6507 36.4691 -28.3320 7.8906 6.6160 -8.3700 -2.5846 -7.0297 -5008.0123 -1440.6472 -1142.1637 62.1981 156.8891 -64.9020 -31.2362 2.5347 24.6131 -1163.6657 -1051.5826 -429.0072 -10.9503 37.1043 -16.6965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:17,11,12,19,18,16,10,14,13,8,15,9,7,6,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,18.1/rA:42OO1NCCC3C3CC3CCCC3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s2s4;s8;s5;s5;s6;s7;s3s10;s13;s9;s14s16;s3;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s16;s17;s17;s17;s18;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.767348 0.000000 5.242729 6.155956 0.000000 1.478223 2.467741 5.073370 0.000000 1.510469 3.464205 6.682866 2.468353 0.000000 2.372247 3.293261 6.398745 1.531380 2.421156 0.000000 2.372088 3.743031 7.198332 2.405377 1.524415 1.414098 0.000000 2.446737 3.665741 3.861059 1.549527 3.643886 2.580876 3.593129 0.000000 2.496902 1.254178 5.479199 1.574024 3.419935 2.520316 3.388712 2.598655 0.000000 2.943358 3.966448 2.486685 2.587052 4.400905 3.954889 4.784612 1.544012 3.161997 0.000000 2.488703 3.304876 7.602611 3.446014 1.543407 3.483797 2.560317 4.816993 3.793264 5.369605 0.000000 2.443118 4.890270 6.913199 3.586439 1.541666 3.536818 2.555127 4.327859 4.783606 4.935056 2.554809 0.000000 3.753815 4.225997 7.101731 2.663939 3.757172 1.409409 2.454216 3.275824 3.320221 4.778127 4.740439 4.757537 0.000000 3.754027 4.912747 8.511227 3.744233 2.642472 2.449834 1.407805 4.833185 4.614741 6.122621 3.342229 3.260689 2.848712 0.000000 4.355809 5.455449 1.475483 3.952436 5.739156 5.133413 6.027643 2.557637 4.573566 1.540414 6.825676 6.043632 5.728267 7.281144 0.000000 4.745714 5.289860 8.429330 3.909856 4.327166 2.433000 2.816431 4.596903 4.562580 6.115628 5.201617 5.164697 1.415759 2.457252 7.033174 0.000000 3.888450 2.425061 5.605444 2.654891 4.836036 3.341446 4.513233 3.060357 1.526635 3.595379 5.272811 6.162598 3.568885 5.585738 4.685094 4.852726 0.000000 4.746292 5.573965 9.056993 4.327629 3.896314 2.813458 2.434062 5.236928 5.089422 6.686142 4.628583 4.553029 2.457138 1.416082 7.716375 1.415738 5.718445 0.000000 6.612054 7.587352 1.473192 6.387713 8.009332 7.614335 8.452732 5.040899 6.846092 3.835022 9.008212 8.120592 8.185670 9.710388 2.484335 9.478282 6.821557 10.171206 0.000000 3.410982 4.054189 4.171373 2.184725 4.491285 2.866249 4.130673 1.108762 2.835424 2.193783 5.621360 5.278045 3.080984 5.229365 2.800193 4.440880 2.723835 5.348814 5.190234 0.000000 2.681845 4.528395 4.154300 2.152021 3.611902 2.725538 3.512388 1.106769 3.526974 2.177454 5.001255 3.937664 3.369571 4.617099 2.793417 4.501995 4.080808 5.025051 5.178418 1.778071 0.000000 2.568703 4.048394 2.722283 2.808663 4.000398 4.192711 4.712939 2.174346 3.511835 1.103562 4.899164 4.327782 5.245449 6.074840 2.173183 6.495287 4.301374 6.846690 4.111799 3.098867 2.516973 0.000000 3.317633 3.495605 2.720667 2.842835 4.811046 4.305860 5.204853 2.192181 2.814386 1.111532 5.524169 5.576817 5.094040 6.571473 2.175445 6.483672 3.050881 7.114035 4.110198 2.565171 3.102048 1.775174 0.000000 2.757479 3.655319 7.457935 3.977202 2.179388 4.334034 3.504181 5.190874 4.276754 5.443864 1.103982 2.751381 5.668821 4.356803 6.873529 6.230871 5.795047 5.680816 8.867484 6.102411 5.385147 4.790592 5.569460 0.000000 2.701112 2.479954 7.619930 3.287412 2.184938 3.396493 2.807653 4.775637 3.179465 5.328225 1.101186 3.505769 4.550147 3.640339 6.847415 5.104262 4.584104 4.724490 9.060903 5.443175 5.179709 5.015815 5.279748 1.785081 0.000000 3.457046 4.227540 8.639694 4.324008 2.191514 4.027637 2.849919 5.708560 4.710287 6.386418 1.106393 2.859221 5.128911 3.150023 7.811341 5.297640 6.126276 4.461367 10.023047 6.465649 5.783476 5.924135 6.589195 1.795207 1.803541 0.000000 2.654681 5.074573 6.655933 4.031100 2.175705 4.335170 3.493113 4.657191 5.105611 4.920743 2.803488 1.103764 5.643144 4.314847 6.001550 6.181785 6.537935 5.627001 7.867849 5.704871 4.340642 4.111676 5.525387 2.545283 3.771615 3.243127 0.000000 3.424076 5.616498 8.012252 4.477025 2.191865 4.140029 2.905878 5.320981 5.600726 6.021963 2.802951 1.105676 5.227775 3.138992 7.123582 5.353898 6.980611 4.471978 9.200473 6.206866 4.892252 5.432820 6.645142 3.070611 3.837687 2.661217 1.792051 0.000000 2.701663 5.359624 6.525733 3.576993 2.190409 3.471720 2.750667 3.964424 4.998509 4.659964 3.514659 1.103214 4.542396 3.417070 5.559538 4.966413 6.228476 4.499752 7.615488 4.870829 3.324966 4.145218 5.471422 3.776506 4.349628 3.853767 1.791884 1.796400 0.000000 4.298825 4.464706 6.806395 2.968859 4.608533 2.188942 3.453617 3.196205 3.393373 4.643591 5.590764 5.620171 1.096226 3.944776 5.419646 2.179538 3.174668 3.447764 7.799464 2.638028 3.438043 5.317928 4.871755 6.453865 5.295242 6.085940 6.425621 6.195049 5.326516 0.000000 4.293653 5.562442 9.231681 4.585166 2.928779 3.446427 2.181369 5.704348 5.442266 6.888701 3.345113 3.214325 3.944691 1.096013 8.068211 3.450396 6.532769 2.183899 10.444496 6.207656 5.426956 6.696722 7.359672 4.277112 3.842969 2.825916 4.225167 2.728459 3.539503 5.040695 0.000000 4.957180 5.727165 2.172394 4.231362 6.303687 5.265639 6.348495 2.768502 4.709729 2.187427 7.413419 6.747760 5.596481 7.532941 1.123803 6.908354 4.468260 7.771469 2.781544 2.544232 3.095369 3.100276 2.558119 7.587780 7.328378 8.376876 6.842384 7.797725 6.224712 5.085452 8.416264 0.000000 4.499343 6.079029 2.101449 4.239669 5.728254 5.226809 5.995808 2.802389 5.171445 2.175665 6.964615 5.775824 5.805854 7.157319 1.109242 6.995535 5.423647 7.595728 2.725452 3.146858 2.580815 2.508374 3.091324 7.024564 7.144513 7.875162 5.759080 6.815581 5.129175 5.590694 7.890229 1.786689 0.000000 5.779490 6.147720 9.103506 4.827695 5.421433 3.427735 3.911927 5.352203 5.367659 6.883009 6.272124 6.225976 2.178647 3.447002 7.674452 1.095552 5.401124 2.178459 10.065848 5.008304 5.257483 7.367474 7.225817 7.311582 6.120134 6.333751 7.251857 6.384789 5.962804 2.505729 4.351529 7.412529 7.634396 0.000000 4.289614 3.184284 6.181159 2.885516 5.036235 3.085107 4.377640 3.233648 2.185359 4.129345 5.614973 6.339644 2.876717 5.256930 5.080324 4.087467 1.104993 5.129091 7.299172 2.643646 4.089209 4.908636 3.809002 6.294085 4.976591 6.345394 6.877011 7.078962 6.302669 2.289141 6.280531 4.714873 5.684078 4.486310 0.000000 4.179924 3.120785 4.724687 2.983772 5.354693 3.926237 5.158695 2.833249 2.177925 3.033679 5.935227 6.528218 4.168338 6.315062 3.884492 5.534270 1.105520 6.465101 5.861784 2.378213 3.899256 3.902299 2.386757 6.335697 5.351849 6.867474 6.807057 7.445658 6.474829 3.626320 7.273478 3.563157 4.733230 6.048009 1.779896 0.000000 4.646357 2.537325 6.330763 3.573315 5.510811 4.198228 5.241995 4.118123 2.155344 4.481121 5.675708 6.922437 4.392897 6.247139 5.571958 5.553626 1.101017 6.372431 7.547825 3.810971 5.155751 5.116479 3.756956 6.160650 4.828025 6.496539 7.251049 7.691581 7.109726 4.024578 7.142256 5.349652 6.392414 6.046831 1.799819 1.797673 0.000000 5.781030 6.575039 10.115232 5.421792 4.809618 3.909089 3.428680 6.308111 6.147476 7.765997 5.419472 5.317212 3.446480 2.179876 8.760667 2.177816 6.733367 1.095653 11.200281 6.388606 6.039870 7.911581 8.208464 6.470537 5.553135 5.067013 6.405317 5.045974 5.270104 4.347192 2.513839 8.796644 8.591491 2.503251 6.089934 7.504662 7.335059 0.000000 5.363805 5.820311 1.028655 5.148351 6.858407 6.567033 7.406248 4.112465 5.254487 2.652587 7.611873 7.263157 7.288119 8.764077 2.085734 8.665178 5.287856 9.321240 2.092973 4.367741 4.638212 2.938151 2.447000 7.436695 7.502890 8.688814 6.979226 8.368602 7.009146 6.957291 9.500557 2.572623 2.973175 9.344437 5.991761 4.372669 5.867024 10.402452 0.000000 6.753061 8.090883 2.116918 6.626073 8.048732 7.741358 8.488416 5.231836 7.310816 4.179796 9.154632 7.965350 8.311172 9.679319 2.776815 9.522844 7.404532 10.148205 1.106279 5.454342 5.132382 4.333825 4.700903 9.016831 9.329812 10.115219 7.716433 9.006488 7.353716 7.992970 10.365160 3.174766 2.553326 10.111072 7.795284 6.510123 8.223576 11.137596 2.985908 0.000000 7.131574 7.902315 2.188209 6.683873 8.535059 7.829539 8.806223 5.265371 7.059481 4.235283 9.573703 8.756821 8.222855 10.024664 2.803945 9.515419 6.797349 10.341047 1.119106 5.175971 5.453879 4.752713 4.422837 9.534809 9.546776 10.584431 8.615507 9.832865 8.209638 7.699354 10.836890 2.633344 3.125738 9.996891 7.176929 5.770710 7.504885 11.356688 2.602059 1.792331 0.000000 7.306387 8.157546 2.119002 7.192113 8.724221 8.499560 9.288743 5.941839 7.536617 4.605541 9.613619 8.816847 9.143938 10.585089 3.425964 10.458675 7.536353 11.116163 1.104467 6.146341 6.138184 4.745618 4.731715 9.367895 9.655813 10.651812 8.452319 9.899803 8.385224 8.776177 11.282224 3.783484 3.728435 11.077590 8.112176 6.565487 8.167938 12.159210 2.389126 1.782415 1.800355 0.000000 0.5639658 0.2088447 0.1994399 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= 229 230 230 230 230 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 11548 LenP2D= 36903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.73D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 230 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -827.129450740345 -827.282613649883 -0.153162909538 -827.431722351840 -0.149108701957 -825.472153238523 1.959569113316 -827.298700751408 -1.826547512884 -827.552786782355 -0.254086030948 -827.560869607503 -0.008082825148 -827.561507549605 -0.000637942102 -827.561759607369 -0.000252057764 -827.561764424470 -0.000004817101 -827.561552411005 0.000212013465 -827.561552562621 -0.000000151616 -827.561552827801 -0.000000265180 -827.561552959315 -0.000000131514 -827.561553001915 -0.000000042600 -827.561553002889 -0.000000000974 -827.561553002965 -0.000000000076 -827.561553002995 -0.000000000030 -827.561553003 18 8.247485917017e+02 -4.949082540345e+03 1.786101762523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.45099096e-01 -1.45170593e+00 9.33477193e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013915493 0.015535568 0.010512299 -0.004142561 0.021324844 -0.029075565 -0.000263774 0.010340289 0.005262052 -0.002213428 0.006891819 0.009515329 0.010988243 0.020769350 0.001845353 -0.001214846 -0.005960030 -0.001094805 0.001211604 0.004859559 -0.000582398 -0.012769937 -0.000376649 0.003510993 -0.001141498 -0.029441371 -0.006082053 -0.004145290 -0.001085113 0.005952063 0.003735947 0.002660188 -0.009051318 -0.003703277 0.004072414 0.007404280 -0.002887513 -0.010912544 0.002091769 0.007469723 0.006919861 0.002056044 0.008899926 0.007435863 -0.007880742 0.006386180 -0.008594859 0.003273958 -0.010669469 -0.003520301 -0.010625172 0.009774238 -0.005414154 0.003508755 -0.010279676 0.005439271 -0.003753185 0.001552358 -0.008132708 -0.000233893 0.005214857 0.002072410 0.003784628 0.000654871 0.003598364 -0.000984444 -0.000433095 -0.001648803 -0.008628372 -0.003565514 0.004193943 0.001020029 -0.000159266 -0.004473327 -0.002810138 0.006251092 0.002372938 0.002723678 -0.001751098 0.004431886 -0.003764126 0.006359483 0.002007819 0.001056503 -0.001305656 -0.004440890 0.003855400 -0.004707988 -0.005482079 -0.001230672 0.004375106 0.005947030 0.001215067 0.002968219 -0.016568580 0.004566209 -0.001542650 0.002546571 0.006561561 0.002095401 -0.005709100 0.001227814 0.006601374 -0.004821584 0.001774874 0.000717444 -0.006558835 0.007422333 -0.000433696 -0.000593567 -0.006018776 0.005800418 -0.001369649 0.002107896 -0.000004450 0.001708087 -0.010903432 0.002139178 0.001838803 0.005188935 -0.005007389 -0.014497799 0.006505311 -0.006938096 0.002635064 -0.001224044 0.029441371 0.007371181 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -827.578990618932 -827.583168800207 -0.004178181275 -827.583158164634 0.000010635573 -827.583182836119 -0.000024671485 -827.583185339583 -0.000002503464 -827.583105489403 0.000079850180 -827.583105626139 -0.000000136736 -827.583105862123 -0.000000235984 -827.583106040513 -0.000000178390 -827.583106079224 -0.000000038711 -827.583106081253 -0.000000002029 -827.583106081313 -0.000000000060 -827.583106081313 0.000000000000 -827.583106081 13 8.233381268666e+02 -4.886944347225e+03 1.755956491114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.758920 -18.753421 -13.973604 -9.991809 -9.969110 -9.960434 -9.923266 -9.918754 -9.917702 -9.915697 -9.915414 -9.915136 -9.914591 -9.906464 -9.904695 -9.903255 -9.889013 -9.882886 -9.872713 -0.959555 -0.927816 -0.812612 -0.788099 -0.743770 -0.709384 -0.694663 -0.678167 -0.675196 -0.638686 -0.614978 -0.598601 -0.569878 -0.561129 -0.542266 -0.531437 -0.511700 -0.486489 -0.442871 -0.434930 -0.429851 -0.420584 -0.419345 -0.415253 -0.403049 -0.391419 -0.387952 -0.386331 -0.379544 -0.373956 -0.370929 -0.361154 -0.345980 -0.342271 -0.340653 -0.337438 -0.330262 -0.323799 -0.322130 -0.318703 -0.313161 -0.302998 -0.301083 -0.293564 -0.289455 -0.284513 -0.263525 -0.236172 -0.228663 -0.209733 -0.190744 -0.159356 -0.072074 -0.047896 -0.036644 0.057188 0.064061 0.067598 0.084077 0.086884 0.096502 0.097375 0.103888 0.107526 0.115019 0.121296 0.124140 0.128637 0.132518 0.133516 0.139911 0.142870 0.149574 0.158738 0.165273 0.169285 0.176775 0.178948 0.181310 0.185679 0.187073 0.188347 0.195484 0.196867 0.201444 0.206089 0.212888 0.219233 0.224256 0.229200 0.236103 0.240843 0.246269 0.248340 0.251217 0.256566 0.267224 0.269019 0.280633 0.282906 0.284184 0.289291 0.303098 0.308200 0.320190 0.329021 0.335871 0.343858 0.347678 0.350598 0.356539 0.360609 0.369420 0.373043 0.385572 0.390928 0.398882 0.402433 0.405702 0.410180 0.418486 0.430877 0.433226 0.436972 0.450277 0.457267 0.463591 0.472063 0.477474 0.485240 0.495961 0.505896 0.526753 0.532058 0.541109 0.551565 0.567171 0.572508 0.593365 0.600237 0.619644 0.622984 0.641735 0.671032 0.688416 0.715575 0.722225 0.742064 0.754893 0.765920 0.796192 0.817917 0.854141 0.858438 0.868969 0.872948 0.909202 0.920988 0.932561 0.940481 0.946710 0.956726 0.961601 0.979892 0.993560 1.009032 1.017192 1.029759 1.046749 1.049264 1.065183 1.077598 1.084514 1.101859 1.109150 1.118816 1.132229 1.136659 1.146455 1.158462 1.167686 1.172863 1.182811 1.195471 1.219267 1.229766 1.256329 1.272410 1.289393 1.303502 1.316889 1.347115 1.355041 1.455964 1.489004 1.538667 1.707273 1.862343 22.323628 22.475463 22.524961 22.537183 22.573778 22.580088 22.593959 22.615862 22.627040 22.647348 22.663328 22.680823 22.684482 22.710588 22.721061 22.805733 31.508299 41.543150 41.625619 29.116607 29.116793 22.049663 15.956115 15.957856 15.960137 15.951913 15.954400 15.951806 15.955688 15.955023 15.955795 15.959257 15.958693 15.954412 15.956440 15.957005 15.955580 15.955455 2.550240 2.414916 1.758010 1.575903 1.465582 1.674218 1.519942 1.534056 1.568139 1.516421 1.357062 1.555074 1.521486 1.513300 1.510157 1.294412 1.474364 1.339849 1.308814 1.343708 1.368169 1.278452 1.340158 1.088434 1.213328 1.158178 1.120831 1.332449 1.220446 1.554918 1.133119 1.101198 1.418445 1.283481 1.051281 1.163241 1.351504 1.227985 1.264660 1.499358 1.470402 1.353705 1.269034 1.484180 1.299778 1.424103 2.062112 1.256110 1.315791 2.371667 2.191204 1.627049 1.964924 1.419956 1.612922 1.898041 1.284432 1.166891 1.607637 1.357987 1.628775 1.168424 1.196237 1.316708 1.322045 1.096160 1.197921 1.177254 1.217833 1.126653 1.225368 1.116155 1.085395 1.077842 1.221559 1.155064 1.226050 1.136256 1.192454 1.538001 1.157940 1.298264 1.375323 1.335880 1.252019 1.498330 1.286910 1.221423 1.437319 1.486674 1.684965 1.247203 1.250286 1.433780 1.434910 1.395506 1.430292 1.344668 1.605290 1.708707 1.605263 1.495423 1.499051 1.474089 1.467791 1.682743 2.056151 1.347063 1.734307 1.710055 1.650413 1.828212 2.144522 1.831637 2.311433 2.322391 2.121236 1.989371 2.069351 2.140614 1.812749 2.163405 2.063061 2.046545 1.764966 2.271498 2.382883 1.925870 2.225059 2.135583 2.151642 2.135867 1.817080 1.992015 2.099233 2.185261 2.037441 2.078273 2.175401 2.215611 3.297021 2.184612 1.856856 2.301858 2.230564 2.187968 2.207368 2.197582 2.431434 2.568713 2.543821 2.485341 2.692721 2.852150 2.841380 2.902188 3.001727 2.954788 2.837360 2.986019 2.856419 2.879265 2.916083 3.010825 2.945248 2.895655 2.968045 2.695505 2.777955 2.754826 2.705867 2.617530 2.677182 2.594169 2.665808 2.637419 2.632129 2.762842 2.767079 2.711391 2.669129 2.721649 2.800161 2.637685 2.634896 2.807769 2.867799 2.987812 2.922426 2.835556 2.820354 3.210449 3.208011 3.434126 2.958703 3.228080 5.091048 5.517788 57.411516 57.408869 57.405195 57.403749 57.406295 57.404533 57.402732 57.389252 57.397358 57.394952 57.397840 57.392668 57.392640 57.394663 57.393444 57.390550 80.073106 105.843891 105.840223 8.233381268666D+02 PT5425.100S Mon May 1 14:02:47 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.297573 -0.152768 -0.253292 0.212963 0.171596 0.216413 0.250853 -0.498573 0.104625 -0.381317 -0.712541 -0.728368 -0.390403 -0.439135 -0.413601 -0.267725 -0.815384 -0.240554 -0.649492 0.199849 0.239743 0.270724 0.196438 0.241469 0.242966 0.197167 0.241396 0.203301 0.226676 0.254371 0.253675 0.178034 0.216847 0.233794 0.264701 0.235704 0.263365 0.234061 0.244253 0.227276 0.188595 0.229871 0.00000 -9.96043 -9.92327 -9.91875 -9.91770 -9.91570 -9.91541 -9.91514 -9.91459 -9.90646 -9.90469 -9.90326 -9.88901 -9.88289 -9.87271 -0.95955 -0.92782 -0.81261 -0.78810 -0.74377 -0.70938 -0.69466 -0.67817 -0.67520 -0.63869 -0.61498 -0.59860 -0.56988 -0.56113 -0.54227 -0.53144 -0.51170 -0.48649 -0.44287 -0.43493 -0.42985 -0.42058 -0.41934 -0.41525 -0.40305 -0.39142 -0.38795 -0.38633 -0.37954 -0.37396 -0.37093 -0.36115 -0.34598 -0.34227 -0.34065 -0.33744 -0.33026 -0.32380 -0.32213 -0.31870 -0.31316 -0.30300 -0.30108 -0.29356 -0.28945 -0.28451 -0.26353 -0.23617 -0.22866 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0.06760 0.19290 0.11718 1.17424 0.81425 0.72741 0.69554 0.90820 0.91914 0.88749 0.17786 0.23477 0.16202 1.17425 0.81423 0.72802 0.69454 0.92368 0.90189 0.88508 0.21246 0.20653 0.17019 1.17436 0.81399 0.74998 0.54663 0.90873 0.92484 0.78761 0.10555 0.14839 0.22751 1.17436 0.81400 0.75026 0.55617 0.90698 0.92991 0.78289 0.12516 0.15453 0.22739 1.17436 0.81424 0.73095 0.62080 0.81430 0.89220 0.91230 0.02713 0.19332 0.18879 1.17441 0.81413 0.75398 0.53762 0.89340 0.93313 0.77740 0.02580 0.12116 0.22149 1.17420 0.81425 0.72553 0.72389 0.91870 0.87607 0.94358 0.20166 0.16258 0.25460 1.17442 0.81414 0.75531 0.53497 0.91796 0.90768 0.77590 0.14927 -0.03089 0.23456 1.17429 0.81443 0.73336 0.67883 0.84722 0.92269 0.90411 0.13917 0.21229 0.20001 0.51443 0.29327 0.51083 0.26438 0.50869 0.22417 0.51460 0.31141 0.50959 0.26275 0.50653 0.22143 0.50948 0.29887 0.50880 0.25372 0.50948 0.29169 0.51004 0.26153 0.51631 0.25360 0.51517 0.24044 0.51268 0.31968 0.51548 0.27261 0.51568 0.25631 0.50672 0.24575 0.50487 0.25047 0.50544 0.23637 0.51558 0.25591 0.50614 0.24246 0.51306 0.26122 0.51083 0.30268 0.51294 0.26512 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 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.316154 -0.184625 -0.291697 0.178188 0.170370 0.213771 0.257169 -0.459813 0.157739 -0.389045 -0.700908 -0.710883 -0.387596 -0.421657 -0.368405 -0.252515 -0.795057 -0.233312 -0.626393 0.192301 0.224795 0.267136 0.173997 0.227668 0.272044 0.191660 0.237481 0.198837 0.228437 0.230086 0.244391 0.167639 0.211905 0.228008 0.247527 0.244651 0.258194 0.228508 0.251399 0.225722 0.186497 0.221940 0.00000 2.02336640e-01 -1.29673451e+00 8.17002336e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5143 -3.2960 2.0766 3.9294 -102.5425 -108.8505 -122.6338 7.7839 6.2844 3.9909 8.7998 2.4918 -11.2916 7.7839 6.2844 3.9909 20.6153 -10.6327 11.4135 33.6527 -18.0328 5.0922 -7.1809 -8.9097 -3.7830 -3.4394 -5154.3104 -1481.5991 -1240.9147 -23.6016 200.5624 -111.0712 -32.4308 43.6985 23.5951 -1207.5987 -1103.7360 -449.6697 -35.6981 51.2024 -33.7584 0 -827.5831061 9.931E-9 5.063E-5 6.5424343,1.8525658,-8.395,5.7871601,4.6723131,2.9671674 C01 [X(C16H23N1O2)] 0.2023366 -1.2967345 0.8170023 @ 0.000042353 -0.000058091 0.000071360 -0.000059162 -0.000122928 -0.000043244 -0.000014002 -0.000089442 0.000019871 -0.000129714 0.000029065 -0.000066402 0.000015027 0.000012957 -0.000022960 0.000000099 -0.000046878 -0.000052507 0.000008087 0.000031709 -0.000026417 0.000064018 -0.000032679 0.000013144 0.000136859 0.000201065 0.000254872 0.000014428 0.000051345 -0.000033315 0.000025148 -0.000026408 0.000080478 0.000041993 -0.000018776 -0.000054828 -0.000033529 -0.000001241 -0.000017489 -0.000017519 0.000021780 -0.000003323 -0.000068758 0.000020649 0.000010577 0.000000438 -0.000010205 -0.000002920 0.000035723 -0.000085196 0.000144899 0.000012306 -0.000002191 0.000005607 0.000078690 0.000044377 -0.000028740 -0.000078112 0.000064577 0.000047728 -0.000030465 -0.000005887 -0.000008513 0.000003659 0.000000018 0.000008320 0.000026606 -0.000047021 0.000019489 0.000005939 0.000007602 -0.000021030 -0.000021543 0.000036654 -0.000021252 0.000002320 0.000005501 -0.000000369 -0.000017940 -0.000005436 0.000009487 -0.000014680 0.000001846 0.000010870 -0.000009433 0.000012161 0.000018680 0.000018131 -0.000000694 -0.000030708 -0.000002067 -0.000003269 0.000002249 0.000000684 0.000007338 -0.000005257 0.000007744 0.000006600 -0.000016831 -0.000003576 0.000000449 -0.000003677 0.000029900 0.000042624 -0.000092489 -0.000017564 -0.000002322 -0.000140188 -0.000014976 -0.000043683 -0.000051412 -0.000002174 0.000000175 -0.000002908 0.000007743 0.000019429 0.000031725 -0.000017528 0.000001355 -0.000004311 -0.000008418 -0.000005433 -0.000003557 -0.000016733 -0.000011499 0.000005291 238.17669999999987 AuxInfo=1/0/N:17,11,12,19,18,16,10,14,13,8,15,9,7,6,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,18.1/rA:42OO1NCCC3C3CC3CCCC3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s2s4;s8;s5;s5;s6;s7;s3s10;s13;s9;s14s16;s3;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s16;s17;s17;s17;s18;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000030922 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:17,11,12,19,18,16,10,14,13,8,15,9,7,6,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,18.1/rA:42OO1NCCC3C3CC3CCCC3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s2s4;s8;s5;s5;s6;s7;s3s10;s13;s9;s14s16;s3;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s16;s17;s17;s17;s18;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1535.inp" -scrdir="/scratch/" chk=000030922-Freq.chk nprocshared=8 mem=21GB #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 000030922 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000254 0.000073 0.094651 0.017954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.286473e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1480.0666791008 236 548 236 71 71 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 42 42 42 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 0 238.17669999999987 AuxInfo=1/0/N:17,11,12,19,18,16,10,14,13,8,15,9,7,6,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,18.1/rA:42OO1NCCC3C3CC3CCCC3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s2s4;s8;s5;s5;s6;s7;s3s10;s13;s9;s14s16;s3;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s16;s17;s17;s17;s18;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.767347 0.000000 5.242730 6.155956 0.000000 1.478223 2.467740 5.073371 0.000000 1.510468 3.464204 6.682867 2.468353 0.000000 2.372246 3.293261 6.398745 1.531380 2.421156 0.000000 2.372088 3.743030 7.198332 2.405376 1.524416 1.414098 0.000000 2.446737 3.665740 3.861059 1.549528 3.643886 2.580876 3.593129 0.000000 2.496902 1.254178 5.479200 1.574024 3.419935 2.520315 3.388711 2.598655 0.000000 2.943359 3.966448 2.486686 2.587052 4.400905 3.954888 4.784611 1.544012 3.161998 0.000000 2.488703 3.304876 7.602612 3.446014 1.543407 3.483797 2.560317 4.816993 3.793265 5.369605 0.000000 2.443118 4.890270 6.913199 3.586439 1.541666 3.536818 2.555127 4.327859 4.783606 4.935055 2.554809 0.000000 3.753815 4.225997 7.101731 2.663938 3.757172 1.409409 2.454216 3.275824 3.320220 4.778126 4.740439 4.757537 0.000000 3.754027 4.912747 8.511227 3.744233 2.642473 2.449834 1.407806 4.833185 4.614740 6.122621 3.342229 3.260690 2.848712 0.000000 4.355810 5.455449 1.475483 3.952437 5.739157 5.133413 6.027643 2.557637 4.573567 1.540415 6.825677 6.043632 5.728267 7.281144 0.000000 4.745715 5.289860 8.429331 3.909856 4.327166 2.433001 2.816431 4.596904 4.562580 6.115628 5.201618 5.164697 1.415760 2.457252 7.033175 0.000000 3.888451 2.425061 5.605443 2.654891 4.836036 3.341446 4.513233 3.060357 1.526635 3.595378 5.272811 6.162598 3.568884 5.585738 4.685094 4.852726 0.000000 4.746291 5.573965 9.056994 4.327628 3.896315 2.813458 2.434062 5.236928 5.089421 6.686141 4.628583 4.553029 2.457138 1.416082 7.716375 1.415738 5.718445 0.000000 6.612055 7.587351 1.473192 6.387713 8.009332 7.614335 8.452731 5.040899 6.846092 3.835022 9.008212 8.120592 8.185669 9.710388 2.484334 9.478282 6.821556 10.171206 0.000000 3.410982 4.054188 4.171373 2.184725 4.491285 2.866249 4.130672 1.108762 2.835424 2.193783 5.621360 5.278045 3.080984 5.229365 2.800194 4.440880 2.723835 5.348813 5.190234 0.000000 2.681846 4.528395 4.154300 2.152021 3.611902 2.725537 3.512388 1.106768 3.526974 2.177453 5.001255 3.937664 3.369571 4.617100 2.793417 4.501996 4.080807 5.025051 5.178418 1.778071 0.000000 2.568703 4.048393 2.722283 2.808663 4.000397 4.192710 4.712938 2.174345 3.511835 1.103562 4.899164 4.327781 5.245448 6.074840 2.173183 6.495287 4.301373 6.846689 4.111799 3.098866 2.516972 0.000000 3.317633 3.495605 2.720667 2.842836 4.811046 4.305859 5.204853 2.192181 2.814387 1.111532 5.524169 5.576817 5.094039 6.571473 2.175445 6.483672 3.050881 7.114034 4.110197 2.565171 3.102047 1.775174 0.000000 2.757479 3.655319 7.457936 3.977203 2.179388 4.334035 3.504181 5.190875 4.276755 5.443865 1.103982 2.751381 5.668822 4.356803 6.873530 6.230871 5.795048 5.680816 8.867485 6.102411 5.385147 4.790592 5.569461 0.000000 2.701111 2.479954 7.619930 3.287411 2.184937 3.396493 2.807652 4.775637 3.179464 5.328225 1.101186 3.505768 4.550146 3.640339 6.847416 5.104262 4.584104 4.724490 9.060903 5.443174 5.179709 5.015815 5.279748 1.785081 0.000000 3.457045 4.227540 8.639694 4.324007 2.191514 4.027636 2.849919 5.708559 4.710287 6.386418 1.106393 2.859221 5.128910 3.150023 7.811342 5.297639 6.126276 4.461366 10.023047 6.465648 5.783476 5.924135 6.589195 1.795207 1.803540 0.000000 2.654680 5.074572 6.655934 4.031099 2.175705 4.335169 3.493113 4.657190 5.105611 4.920743 2.803488 1.103763 5.643144 4.314847 6.001550 6.181784 6.537935 5.627001 7.867849 5.704870 4.340642 4.111676 5.525387 2.545283 3.771615 3.243127 0.000000 3.424076 5.616498 8.012252 4.477024 2.191864 4.140029 2.905878 5.320981 5.600725 6.021963 2.802951 1.105676 5.227775 3.138992 7.123582 5.353898 6.980611 4.471978 9.200473 6.206865 4.892252 5.432820 6.645142 3.070611 3.837686 2.661217 1.792051 0.000000 2.701663 5.359624 6.525734 3.576992 2.190409 3.471719 2.750667 3.964424 4.998509 4.659964 3.514659 1.103214 4.542396 3.417070 5.559538 4.966413 6.228476 4.499752 7.615488 4.870829 3.324966 4.145218 5.471422 3.776507 4.349628 3.853767 1.791884 1.796400 0.000000 4.298825 4.464705 6.806395 2.968859 4.608533 2.188942 3.453616 3.196206 3.393373 4.643590 5.590765 5.620171 1.096226 3.944776 5.419647 2.179538 3.174667 3.447764 7.799464 2.638029 3.438044 5.317927 4.871755 6.453866 5.295242 6.085939 6.425620 6.195048 5.326516 0.000000 4.293653 5.562443 9.231681 4.585166 2.928779 3.446427 2.181370 5.704348 5.442266 6.888701 3.345114 3.214326 3.944691 1.096014 8.068212 3.450396 6.532769 2.183898 10.444496 6.207656 5.426957 6.696722 7.359672 4.277112 3.842969 2.825916 4.225167 2.728459 3.539503 5.040695 0.000000 4.957180 5.727164 2.172394 4.231363 6.303686 5.265639 6.348494 2.768502 4.709729 2.187427 7.413419 6.747759 5.596481 7.532940 1.123803 6.908355 4.468259 7.771469 2.781544 2.544233 3.095368 3.100276 2.558118 7.587781 7.328377 8.376876 6.842384 7.797725 6.224712 5.085453 8.416264 0.000000 4.499344 6.079029 2.101449 4.239669 5.728254 5.226809 5.995808 2.802389 5.171446 2.175665 6.964615 5.775824 5.805854 7.157319 1.109242 6.995536 5.423646 7.595729 2.725451 3.146858 2.580815 2.508374 3.091324 7.024565 7.144513 7.875162 5.759080 6.815580 5.129175 5.590695 7.890229 1.786689 0.000000 5.779489 6.147719 9.103506 4.827695 5.421433 3.427735 3.911927 5.352203 5.367658 6.883008 6.272125 6.225976 2.178647 3.447002 7.674452 1.095551 5.401123 2.178459 10.065847 5.008303 5.257482 7.367473 7.225816 7.311582 6.120133 6.333751 7.251856 6.384789 5.962803 2.505728 4.351529 7.412528 7.634396 0.000000 4.289614 3.184284 6.181159 2.885516 5.036235 3.085107 4.377639 3.233648 2.185359 4.129344 5.614973 6.339644 2.876716 5.256930 5.080324 4.087467 1.104993 5.129091 7.299171 2.643646 4.089209 4.908635 3.809002 6.294085 4.976590 6.345393 6.877010 7.078962 6.302669 2.289141 6.280531 4.714873 5.684078 4.486310 0.000000 4.179924 3.120784 4.724687 2.983772 5.354692 3.926236 5.158693 2.833249 2.177925 3.033679 5.935227 6.528218 4.168337 6.315061 3.884492 5.534270 1.105519 6.465100 5.861784 2.378213 3.899255 3.902299 2.386757 6.335697 5.351848 6.867473 6.807056 7.445658 6.474829 3.626320 7.273477 3.563157 4.733230 6.048008 1.779896 0.000000 4.646357 2.537325 6.330762 3.573315 5.510810 4.198228 5.241994 4.118123 2.155344 4.481121 5.675708 6.922437 4.392896 6.247138 5.571958 5.553626 1.101017 6.372431 7.547824 3.810971 5.155751 5.116478 3.756956 6.160650 4.828024 6.496538 7.251049 7.691580 7.109726 4.024578 7.142256 5.349651 6.392414 6.046830 1.799819 1.797672 0.000000 5.781030 6.575039 10.115232 5.421792 4.809618 3.909089 3.428681 6.308111 6.147476 7.765996 5.419473 5.317213 3.446480 2.179876 8.760668 2.177815 6.733367 1.095654 11.200280 6.388605 6.039870 7.911580 8.208464 6.470538 5.553135 5.067013 6.405316 5.045974 5.270104 4.347192 2.513839 8.796644 8.591491 2.503251 6.089934 7.504662 7.335058 0.000000 5.363805 5.820310 1.028655 5.148351 6.858406 6.567033 7.406247 4.112465 5.254487 2.652587 7.611873 7.263156 7.288118 8.764077 2.085734 8.665178 5.287855 9.321240 2.092973 4.367741 4.638211 2.938151 2.447000 7.436696 7.502889 8.688814 6.979225 8.368601 7.009146 6.957291 9.500557 2.572622 2.973176 9.344436 5.991760 4.372668 5.867024 10.402452 0.000000 6.753061 8.090882 2.116918 6.626072 8.048732 7.741357 8.488415 5.231835 7.310816 4.179796 9.154631 7.965349 8.311171 9.679318 2.776814 9.522844 7.404532 10.148205 1.106280 5.454342 5.132381 4.333825 4.700902 9.016831 9.329812 10.115218 7.716432 9.006487 7.353715 7.992970 10.365160 3.174765 2.553325 10.111072 7.795284 6.510123 8.223575 11.137596 2.985909 0.000000 7.131575 7.902315 2.188210 6.683874 8.535059 7.829538 8.806223 5.265371 7.059481 4.235284 9.573704 8.756821 8.222855 10.024664 2.803945 9.515420 6.797348 10.341047 1.119106 5.175971 5.453879 4.752713 4.422837 9.534810 9.546776 10.584431 8.615507 9.832865 8.209638 7.699354 10.836890 2.633344 3.125738 9.996891 7.176930 5.770710 7.504885 11.356688 2.602060 1.792332 0.000000 7.306387 8.157546 2.119002 7.192113 8.724221 8.499559 9.288742 5.941838 7.536618 4.605541 9.613619 8.816846 9.143937 10.585089 3.425964 10.458675 7.536352 11.116162 1.104468 6.146341 6.138183 4.745618 4.731714 9.367895 9.655812 10.651812 8.452318 9.899802 8.385223 8.776177 11.282224 3.783484 3.728434 11.077589 8.112175 6.565487 8.167938 12.159210 2.389127 1.782415 1.800356 0.000000 C16H23NO2 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 0 238.17669999999987 AuxInfo=1/0/N:17,11,12,19,18,16,10,14,13,8,15,9,7,6,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,18.1/rA:42OO1NCCC3C3CC3CCCC3C3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s2s4;s8;s5;s5;s6;s7;s3s10;s13;s9;s14s16;s3;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s16;s17;s17;s17;s18;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5639659 0.2088448 0.1994399 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= 12880 NPrTT= 64729 LenC2= 11548 LenP2D= 36903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.73D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 230 230 230 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -827.168095716167 -827.310732688620 -0.142636972453 -827.430090088841 -0.119357400221 -826.510254351040 0.919835737801 -827.494524104611 -0.984269753571 -827.579770522781 -0.085246418170 -827.582705717598 -0.002935194816 -827.583059291041 -0.000353573444 -827.583124669631 -0.000065378589 -827.583132349423 -0.000007679792 -827.583129564866 0.000002784557 -827.583129624320 -0.000000059454 -827.583129890201 -0.000000265881 -827.583130069033 -0.000000178832 -827.583130089752 -0.000000020720 -827.583130090120 -0.000000000368 -827.583130090221 -0.000000000101 -827.583130090230 -0.000000000009 -827.583130090 18 8.233378825998e+02 -4.886944029212e+03 1.755956337421e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907891. IVT= 189422 IEndB= 189422 NGot= 2818572288 MDV= 2427320306 LenX= 2427320306 LenY= 2427264169 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= 27966 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730745. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 2.64D+02 5.98D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 7.31D+01 1.68D+00. 126 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.76D-01 4.80D-02. 126 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 4.18D-05 4.41D-04. 63 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 8.85D-09 9.18D-06. 4 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 1.07D-12 7.42D-08. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 5.69D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 573 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.539 -4.876 183.592 17.021 9.944 149.714 330.291 -18.237 337.773 37.871 36.889 259.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2845.400S Mon May 1 14:08:48 2017 -18.75892 -18.75342 -13.97360 -9.99180 -9.96911 -9.96044 -9.92328 -9.91876 -9.91773 -9.91570 -9.91542 -9.91515 -9.91459 -9.90646 -9.90469 -9.90325 -9.88901 -9.88290 -9.87272 -0.95955 -0.92781 -0.81261 -0.78810 -0.74377 -0.70939 -0.69467 -0.67816 -0.67520 -0.63869 -0.61498 -0.59860 -0.56988 -0.56113 -0.54227 -0.53144 -0.51170 -0.48649 -0.44287 -0.43493 -0.42985 -0.42059 -0.41935 -0.41525 -0.40305 -0.39142 -0.38795 -0.38633 -0.37954 -0.37396 -0.37093 -0.36115 -0.34598 -0.34227 -0.34066 -0.33744 -0.33026 -0.32381 -0.32213 -0.31870 -0.31316 -0.30300 -0.30109 -0.29356 -0.28946 -0.28451 -0.26353 -0.23617 -0.22866 -0.20973 -0.19074 -0.15936 -0.07206 -0.04790 -0.03664 0.05719 0.06406 0.06760 0.08408 0.08688 0.09649 0.09738 0.10389 0.10751 0.11501 0.12129 0.12414 0.12863 0.13251 0.13351 0.13990 0.14286 0.14958 0.15874 0.16527 0.16928 0.17677 0.17895 0.18132 0.18567 0.18704 0.18836 0.19549 0.19687 0.20144 0.20608 0.21288 0.21923 0.22425 0.22920 0.23610 0.24085 0.24627 0.24832 0.25123 0.25656 0.26723 0.26901 0.28061 0.28288 0.28418 0.28927 0.30311 0.30819 0.32018 0.32903 0.33588 0.34385 0.34766 0.35056 0.35654 0.36061 0.36941 0.37303 0.38556 0.39092 0.39881 0.40244 0.40572 0.41017 0.41848 0.43087 0.43322 0.43697 0.45026 0.45723 0.46356 0.47205 0.47746 0.48521 0.49598 0.50581 0.52675 0.53207 0.54110 0.55154 0.56718 0.57251 0.59335 0.60025 0.61965 0.62300 0.64173 0.67105 0.68843 0.71557 0.72221 0.74209 0.75489 0.76591 0.79621 0.81788 0.85414 0.85843 0.86896 0.87296 0.90920 0.92098 0.93255 0.94047 0.94672 0.95674 0.96158 0.97987 0.99353 1.00902 1.01719 1.02976 1.04675 1.04927 1.06519 1.07760 1.08452 1.10187 1.10915 1.11880 1.13223 1.13662 1.14645 1.15846 1.16768 1.17286 1.18281 1.19548 1.21926 1.22976 1.25635 1.27239 1.28942 1.30350 1.31690 1.34714 1.35504 1.45596 1.48902 1.53868 1.70723 1.86234 22.32362 22.47547 22.52496 22.53718 22.57377 22.58008 22.59395 22.61586 22.62704 22.64734 22.66332 22.68082 22.68447 22.71059 22.72106 22.80572 31.50830 41.54315 41.62562 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 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.316089 -0.184629 -0.291703 0.178242 0.170283 0.213116 0.257226 -0.459720 0.158029 -0.389126 -0.700934 -0.710841 -0.387221 -0.421595 -0.368444 -0.252573 -0.795176 -0.233186 -0.626344 0.192265 0.224787 0.267135 0.173999 0.227664 0.272087 0.191685 0.237466 0.198849 0.228430 0.230026 0.244367 0.167653 0.211919 0.228043 0.247524 0.244631 0.258181 0.228446 0.251399 0.225712 0.186494 0.221924 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 O O N C C C C C C C C C C C C C C C C -0.316089 -0.184629 -0.040304 0.178242 0.170283 0.213116 0.257226 -0.042669 0.158029 0.052008 -0.009498 -0.046096 -0.157194 -0.177229 0.011129 -0.024529 -0.044840 -0.004740 0.007785 0.00000 -1.13256654e-01 -1.19986782e+00 -9.67856806e-01 2.13538996e+02 -4.87591359e+00 1.83591552e+02 1.70210454e+01 9.94398524e+00 1.49713642e+02 -10.3214 -7.4721 -0.0004 0.0002 0.0005 7.5698 28.5890 42.4311 45.5691 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4075 42.3697 45.5583 54.7476 80.6051 98.5219 102.1464 116.8253 119.3962 154.6877 161.9737 169.4452 177.9465 190.1943 218.4338 229.9499 247.9294 273.2447 299.3933 302.5781 328.4853 344.5238 362.2385 416.0630 434.2673 470.7014 501.2123 518.4183 534.9084 554.1112 571.5009 598.7581 623.8368 652.1213 692.8123 709.7563 750.2930 759.2744 765.2051 797.3507 857.6399 872.5025 901.6622 916.4392 926.7164 941.8679 944.6655 952.3053 958.4327 986.1060 995.7511 1015.1796 1024.8043 1041.1787 1053.0073 1073.4223 1081.4855 1105.2968 1118.6063 1132.4201 1134.7012 1155.0079 1165.4751 1172.8508 1187.1363 1193.2713 1200.0727 1212.3998 1264.4092 1272.4582 1279.7828 1289.2050 1295.1841 1340.9786 1363.7581 1373.1278 1375.6829 1389.0837 1390.7666 1435.9356 1437.6242 1440.7811 1444.5629 1448.6346 1454.1199 1459.3349 1461.5053 1463.8117 1464.9354 1472.7771 1475.1914 1484.7314 1488.9351 1498.4964 1595.1018 1611.6216 1634.1007 2815.3099 2862.3157 2956.7595 2979.6391 2984.4935 2988.3639 2988.4938 2989.4289 3010.5803 3036.7349 3073.4547 3074.3512 3075.4884 3079.6467 3086.9026 3100.0847 3115.7811 3119.5997 3122.1082 3128.3800 3142.8446 3162.7562 3448.4433 3.3411 2.2795 3.7770 3.3735 3.6656 3.2997 1.7838 1.6404 3.0681 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