Gaussian 09 GINC-KIMIK2021 CBGUSER 000213405 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.2087999999998 0 1 AuxInfo=1/0/N:8,9,20,5,6,22,21,16,17,19,18,12,14,4,7,15,13,10,11,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:47OONCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s1;s2s10;s10;s2;s11;s13;s12;s14s16;s13;s15;s15;s18;s19s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s14;s16;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27840.inp" -scrdir="/scratch/" chk=000213405.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 22 7 10 11 13 4 5 6 7 23 24 8 25 26 9 27 28 29 30 31 32 33 34 35 36 11 12 14 16 37 15 18 17 38 19 20 17 39 40 21 41 22 42 43 44 45 22 46 47 1.4661 1.3664 1.3982 1.3962 1.4952 1.5021 1.4999 1.5364 1.1113 1.1135 1.5292 1.1134 1.1115 1.5292 1.1141 1.1114 1.1008 1.1021 1.0959 1.0986 1.0947 1.0959 1.0985 1.0947 1.4227 1.3989 1.3921 1.4015 1.0858 1.417 1.3958 1.4021 1.0898 1.3969 1.4907 1.3948 1.0901 1.0877 1.3997 1.0867 1.4023 1.0892 1.0964 1.0996 1.1032 1.3951 1.0886 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 4 4 5 3 3 3 7 7 23 3 3 3 8 8 25 3 3 3 9 9 27 1 1 1 4 4 29 5 5 5 31 31 32 6 6 6 34 34 35 1 1 11 2 2 10 10 10 16 2 2 15 11 11 17 13 13 19 12 12 17 14 14 16 13 13 21 15 15 22 15 15 15 43 43 44 18 18 22 19 19 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 10 13 5 6 6 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 4 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 11 12 12 10 14 14 16 37 37 15 18 18 17 38 38 19 20 20 17 39 39 16 40 40 21 41 41 22 42 42 43 44 45 44 45 45 22 46 46 21 47 47 118.1219 117.8942 111.0015 112.0488 111.7144 106.4297 111.6857 114.3039 109.5292 109.5382 105.3321 109.8829 108.3439 112.7418 109.0572 110.2136 106.4725 110.0866 107.8721 112.8014 109.0618 110.2732 106.599 101.7488 108.9965 109.1221 112.7862 112.9786 110.7409 112.0525 110.9053 111.0135 106.8298 107.8932 107.9467 112.1547 110.8523 111.008 106.9327 107.8081 107.8821 114.4655 126.1719 119.3625 121.7359 117.0571 120.8766 119.2896 121.0589 119.6493 113.4795 124.0125 122.4562 119.2113 119.5123 121.2743 117.4222 120.7476 121.8274 121.0983 119.0661 119.8355 120.1593 119.5446 120.296 118.5076 120.8125 120.6798 120.9486 119.5016 119.5497 112.3341 110.8928 111.2827 107.8399 107.4973 106.742 120.3644 119.4647 120.1706 120.3003 119.5851 120.1145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 13 13 11 11 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 1 1 12 12 1 1 11 11 2 2 10 10 10 10 37 37 2 2 18 18 2 2 15 15 11 11 38 38 13 13 20 20 13 13 13 19 19 19 12 12 39 39 13 13 41 41 15 15 42 42 18 18 46 46 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 7 7 7 10 10 11 11 13 13 4 4 4 4 4 4 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 22 22 22 22 4 29 30 11 12 10 14 15 18 7 23 24 7 23 24 8 25 26 8 25 26 9 27 28 9 27 28 1 29 30 1 29 30 1 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 14 2 14 16 37 16 37 17 38 17 38 17 39 17 39 19 20 19 20 21 41 21 41 16 40 16 40 22 42 22 42 43 44 45 43 44 45 14 40 14 40 22 46 22 46 21 47 21 47 19 47 19 47 177.3019 -63.36 57.6891 -175.7281 4.3035 69.7848 -116.7626 -165.5948 16.9724 96.3677 -144.1389 -24.6796 -137.9662 -18.4727 100.9866 -159.2977 -40.2386 77.3359 74.8496 -166.0913 -48.5168 71.9587 -169.1411 -51.6793 -162.7664 -43.8661 73.5956 -164.7783 78.6071 -47.9307 74.3343 -42.2803 -168.8181 -40.7254 -157.34 76.1222 -68.8159 50.4675 170.4722 172.5634 -68.1532 51.8516 56.0198 175.3032 -64.692 -68.1798 51.2661 171.1508 173.6507 -66.9035 52.9812 56.9174 176.3633 -63.7521 -6.7372 -179.9424 173.2335 0.0283 179.6272 0.1614 -0.3398 -179.8055 -173.123 6.3663 0.3893 179.8786 0.2368 -179.7015 179.7102 -0.2281 -177.1978 2.2017 0.2803 179.6798 177.0731 -2.9947 -0.1362 179.796 -0.4947 179.589 -179.9747 0.109 -0.252 179.8117 -179.6445 0.4192 144.7667 -94.4807 24.1783 -35.8607 84.8919 -156.4491 0.185 -179.8994 -179.8772 0.0384 -0.0408 -179.8519 -179.973 0.2158 0.0876 179.9756 -179.9761 -0.0882 0.065 -179.8224 179.8748 -0.0126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83973 LenC2= 14528 LenP2D= 44797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.03D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00185 0.00257 0.00357 0.00429 0.00487 0.00507 0.00837 0.01543 0.01547 0.01814 0.01876 0.01968 0.01974 0.01990 0.02012 0.02080 0.02087 0.02095 0.02101 0.02103 0.02106 0.02114 0.02115 0.02122 0.02129 0.02133 0.02149 0.02152 0.02569 0.04255 0.04326 0.04480 0.05358 0.05389 0.05410 0.05478 0.05513 0.05549 0.05600 0.05645 0.05781 0.07206 0.07348 0.08807 0.09370 0.09386 0.10835 0.12041 0.12896 0.12948 0.13288 0.15608 0.15779 0.15992 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16017 0.16025 0.16036 0.16056 0.16091 0.16145 0.19167 0.19709 0.21393 0.21968 0.22001 0.22337 0.22484 0.22616 0.22738 0.23523 0.24417 0.24502 0.24813 0.24962 0.25041 0.25624 0.27481 0.28871 0.29262 0.29517 0.30365 0.30969 0.32237 0.32255 0.32277 0.32380 0.32465 0.32506 0.33193 0.33268 0.33372 0.33458 0.33590 0.33706 0.33748 0.33848 0.34031 0.34115 0.34209 0.34286 0.34373 0.34486 0.34813 0.34836 0.34906 0.34995 0.35088 0.35176 0.35241 0.35397 0.36740 0.40297 0.40941 0.41775 0.41806 0.44269 0.44519 0.45608 0.45691 0.45844 0.45903 0.45960 0.46371 0.46857 0.50454 0.51778 RFO step: Lambda=-1.65290858D-07. 1 2 3 0.00251822 0.00000296 0.00000000 0.00000198 0.00000041 0.00000041 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.78958 2.63667 2.67459 2.68584 2.80505 2.81437 2.81035 2.89940 2.08559 2.10499 2.91139 2.09094 2.11535 2.91087 2.08819 2.11515 2.09257 2.09593 2.08815 2.08622 2.09018 2.08886 2.08614 2.09018 2.69724 2.67602 2.65662 2.67331 2.06735 2.68530 2.66581 2.67410 2.06823 2.67361 2.86197 2.66711 2.07001 2.06840 2.66999 2.06907 2.67467 2.07275 2.08537 2.08979 2.08834 2.66952 2.07081 2.06989 2.06068 2.09910 1.96386 1.98156 1.97946 1.91507 1.91754 1.96828 1.89558 1.90286 1.86264 1.97422 1.87849 1.94163 1.89445 1.91715 1.85287 1.96891 1.87878 1.94363 1.89343 1.91672 1.85793 1.85785 1.92604 1.91590 1.92763 1.93592 1.90044 1.95435 1.92290 1.92693 1.88255 1.87674 1.89864 1.95299 1.92185 1.92803 1.88421 1.87687 1.89822 2.02458 2.18145 2.07713 2.11036 2.06475 2.10297 2.09704 2.09834 2.08768 2.00762 2.14340 2.13120 2.09908 2.06232 2.12178 2.04667 2.10119 2.13531 2.10403 2.08181 2.09733 2.08594 2.09351 2.10373 2.08116 2.09621 2.10581 2.12431 2.06836 2.09051 1.93765 1.94111 1.93549 1.89233 1.89929 1.85539 2.09612 2.08618 2.10088 2.08688 2.09597 2.10033 3.10011 -1.09101 1.00369 -3.11105 0.03707 1.16284 -2.08667 -2.87553 0.31230 1.54351 -2.65678 -0.58134 -2.46154 -0.37864 1.69680 -2.68675 -0.59412 1.42886 1.31723 -2.87332 -0.85034 1.29506 -2.89980 -0.86947 -2.71778 -0.62945 1.40087 -3.05013 1.14201 -0.96671 1.13673 -0.95431 -3.06303 -0.88660 -2.97764 1.19682 -1.08406 1.01108 3.10858 3.11566 -1.07239 1.02511 1.09683 -3.09122 -0.99371 -1.06745 1.02818 3.12519 3.13589 -1.05167 1.04534 1.11183 -3.07573 -0.97872 -0.08255 -3.11386 3.05293 0.02162 3.12031 -0.00421 -0.01457 -3.13910 -3.04796 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0.00028 0.00055 0.00044 0.00070 0.00049 0.00036 0.00017 0.00004 -0.00010 0.00007 -0.00037 -0.00019 -0.00007 -0.00011 0.00003 -0.00001 0.00001 0.00001 -0.00008 -0.00008 0.00017 -0.00003 0.00031 0.00010 0.00008 -0.00004 0.00012 0.00000 0.00036 0.00050 0.00051 0.00032 0.00046 0.00047 -0.00021 0.00000 -0.00038 -0.00017 0.00003 0.00005 0.00003 0.00005 -0.00013 -0.00007 -0.00002 0.00004 0.00008 0.00002 0.00005 0.00000 -0.00008 0.00011 0.00011 0.00021 -0.00005 -0.00020 -0.00009 0.00004 0.00007 -0.00005 0.00003 0.00002 0.00004 0.00000 0.00004 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00004 0.00005 -0.00004 -0.00008 0.00004 0.00003 -0.00002 0.00008 -0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00003 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00001 0.00032 0.00012 -0.00025 -0.00014 0.00015 0.00025 0.00024 -0.00020 -0.00030 0.00010 -0.00011 0.00007 -0.00010 0.00017 0.00003 -0.00016 -0.00001 0.00005 0.00011 0.00005 0.00002 -0.00021 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-0.00052 -0.00083 -0.00056 0.00044 0.00069 0.00049 0.00074 0.00049 0.00033 0.00023 0.00007 -0.00009 0.00005 -0.00034 -0.00020 0.00006 -0.00005 0.00005 -0.00005 -0.00009 -0.00011 -0.00008 -0.00009 0.00017 -0.00007 0.00034 0.00009 0.00004 -0.00006 0.00014 0.00004 0.00284 0.00301 0.00292 0.00272 0.00289 0.00281 -0.00024 0.00000 -0.00038 -0.00014 0.00001 0.00002 0.00002 0.00003 -0.00010 -0.00003 0.00000 0.00007 0.00008 0.00000 0.00007 0.00000 2.78950 2.63679 2.67471 2.68605 2.80500 2.81418 2.81026 2.89943 2.08565 2.10494 2.91143 2.09096 2.11538 2.91087 2.08823 2.11512 2.09259 2.09593 2.08816 2.08623 2.09018 2.08888 2.08613 2.09019 2.69721 2.67602 2.65667 2.67336 2.06731 2.68522 2.66585 2.67413 2.06821 2.67369 2.86194 2.66707 2.07002 2.06841 2.66999 2.06903 2.67467 2.07272 2.08534 2.08979 2.08837 2.66952 2.07081 2.06990 2.06100 2.09922 1.96361 1.98142 1.97960 1.91532 1.91778 1.96808 1.89529 1.90296 1.86253 1.97429 1.87839 1.94180 1.89448 1.91699 1.85286 1.96896 1.87889 1.94368 1.89345 1.91651 1.85791 1.85777 1.92613 1.91610 1.92727 1.93605 1.90047 1.95445 1.92294 1.92688 1.88252 1.87673 1.89858 1.95284 1.92206 1.92805 1.88410 1.87695 1.89817 2.02451 2.18149 2.07717 2.11036 2.06473 2.10296 2.09700 2.09846 2.08760 2.00737 2.14363 2.13123 2.09907 2.06235 2.12176 2.04669 2.10116 2.13533 2.10406 2.08185 2.09726 2.08593 2.09358 2.10368 2.08113 2.09621 2.10585 2.12427 2.06836 2.09055 1.93766 1.94118 1.93558 1.89242 1.89917 1.85524 2.09614 2.08628 2.10076 2.08690 2.09606 2.10023 3.10092 -1.09063 1.00429 -3.11130 0.03686 1.16443 -2.08534 -2.87690 0.31095 1.54341 -2.65694 -0.58160 -2.46179 -0.37895 1.69638 -2.68806 -0.59542 1.42758 1.31622 -2.87433 -0.85133 1.29469 -2.90004 -0.86964 -2.71850 -0.63005 1.40036 -3.05173 1.14055 -0.96805 1.13488 -0.95602 -3.06462 -0.88821 -2.97911 1.19547 -1.08514 1.01006 3.10749 3.11463 -1.07335 1.02408 1.09589 -3.09209 -0.99466 -1.06590 1.02963 3.12673 3.13726 -1.05040 1.04670 1.11332 -3.07433 -0.97724 -0.08334 -3.11438 3.05210 0.02105 3.12076 -0.00352 -0.01408 -3.13836 -3.04746 0.09056 -0.01358 3.12445 -0.00029 -3.13509 3.12409 -0.01070 -3.10013 0.04473 -0.00442 3.14044 3.09793 -0.03948 0.00582 -3.13158 -0.00104 3.14129 -3.13894 0.00338 0.00028 -3.13976 3.13854 -0.00150 3.07198 -1.10234 0.95835 -0.06618 2.04269 -2.17981 0.00799 -3.13434 -3.14046 0.00040 -0.00300 -3.13987 3.13438 -0.00249 0.00236 3.14139 -3.14080 -0.00178 -0.00098 -3.14000 3.13585 -0.00317 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000018 0.009830 0.002518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.452351e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 22 7 10 11 13 4 5 6 7 23 24 8 25 26 9 27 28 29 30 31 32 33 34 35 36 11 12 14 16 37 15 18 17 38 19 20 17 39 40 21 41 22 42 43 44 45 22 46 47 1.4762 1.3953 1.4153 1.4213 1.4844 1.4893 1.4872 1.5343 1.1036 1.1139 1.5406 1.1065 1.1194 1.5404 1.105 1.1193 1.1073 1.1091 1.105 1.104 1.1061 1.1054 1.1039 1.1061 1.4273 1.4161 1.4058 1.4147 1.094 1.421 1.4107 1.4151 1.0945 1.4148 1.5145 1.4114 1.0954 1.0946 1.4129 1.0949 1.4154 1.0969 1.1035 1.1059 1.1051 1.4126 1.0958 1.0953 -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 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 7 11 4 4 5 3 3 3 7 7 23 3 3 3 8 8 25 3 3 3 9 9 27 1 1 1 4 4 29 5 5 5 31 31 32 6 6 6 34 34 35 1 1 11 2 2 10 10 10 16 2 2 15 11 11 17 13 13 19 12 12 17 14 14 16 13 13 21 15 15 22 15 15 15 43 43 44 18 18 22 19 19 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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118.5082 119.7775 111.019 111.2175 110.8955 108.4223 108.8213 106.3061 120.0988 119.5292 120.3714 119.5696 120.0905 120.3398 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 13 13 11 11 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 1 1 12 12 1 1 11 11 2 2 10 10 10 10 37 37 2 2 18 18 2 2 15 15 11 11 38 38 13 13 20 20 13 13 13 19 19 19 12 12 39 39 13 13 41 41 15 15 42 42 18 18 46 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 7 7 7 10 10 11 11 13 13 4 4 4 4 4 4 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 22 22 22 4 29 30 11 12 10 14 15 18 7 23 24 7 23 24 8 25 26 8 25 26 9 27 28 9 27 28 1 29 30 1 29 30 1 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 14 2 14 16 37 16 37 17 38 17 38 17 39 17 39 19 20 19 20 21 41 21 41 16 40 16 40 22 42 22 42 43 44 45 43 44 45 14 40 14 40 22 46 22 46 21 47 21 47 19 47 19 177.6229 -62.5102 57.5073 -178.2498 2.124 66.6256 -119.5576 -164.756 17.8934 88.4364 -152.2223 -33.3081 -141.0359 -21.6946 97.2196 -153.9392 -34.0404 81.8679 75.4719 -164.6293 -48.721 74.2014 -166.1462 -49.8171 -155.7174 -36.065 80.2641 -174.7598 65.4323 -55.3886 65.1299 -54.6779 -175.4988 -50.7983 -170.6062 68.5729 -62.1121 57.9304 178.1087 178.5139 -61.4435 58.7347 62.8438 -177.1136 -56.9354 -61.1603 58.9102 179.06 179.6732 -60.2562 59.8936 63.7029 -176.2265 -56.0767 -4.7296 -178.4112 174.9202 1.2386 178.7808 -0.2413 -0.835 -179.8571 -174.6352 5.1698 -0.7912 179.0137 -0.0112 -179.6299 179.0169 -0.6018 -177.6275 2.5658 -0.2564 179.9369 177.5036 -2.2556 0.3379 -179.4213 -0.0692 179.9865 -179.8673 0.1883 0.0141 -179.8913 179.8167 -0.0886 175.8489 -63.3316 54.7418 -3.9478 116.8718 -125.0549 0.4716 -179.5844 -179.9131 0.0309 -0.1724 -179.902 179.5855 -0.1442 0.1411 179.9897 -179.9547 -0.1061 -0.0604 -179.9087 179.6669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2087999999998 AuxInfo=1/0/N:8,9,20,5,6,22,21,16,17,19,18,12,14,4,7,15,13,10,11,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:47OONCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s1;s2s10;s10;s2;s11;s13;s12;s14s16;s13;s15;s15;s18;s19s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s14;s16;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.728289 0.000000 3.631443 6.146452 0.000000 2.329682 4.714168 1.495153 0.000000 4.291575 6.606623 1.502062 2.470109 0.000000 4.767420 7.141820 1.499860 2.483693 2.484515 0.000000 1.466089 4.193441 2.428091 1.536445 3.269229 3.655349 0.000000 5.525714 7.968953 2.481346 3.783523 1.529213 3.098950 4.320525 0.000000 5.012487 7.396207 2.482591 3.072328 3.807684 1.529152 3.896328 4.276713 0.000000 1.366364 2.464036 4.806123 3.634169 5.387137 6.009854 2.429977 6.481383 6.137641 0.000000 2.345443 1.398160 5.956526 4.647609 6.442312 7.103958 3.700366 7.646739 7.275722 1.422685 0.000000 2.465829 3.724058 5.250806 4.366589 5.838318 6.502676 2.889142 6.667458 6.496711 1.398940 2.435741 0.000000 2.979831 1.396163 5.871282 4.513094 6.060682 6.879978 4.311418 7.476755 7.409282 3.129380 2.393872 4.448027 0.000000 3.640339 2.379793 7.211852 5.966837 7.662546 8.400765 4.874083 8.774970 8.505192 2.448393 1.392073 2.823137 3.412342 0.000000 3.883767 2.352394 6.278683 4.916293 6.486628 7.045997 5.104343 7.983766 7.601801 4.316100 3.628341 5.694043 1.417039 4.630037 0.000000 3.710130 4.174787 6.643905 5.749913 7.166515 7.902273 4.288293 7.943007 7.851909 2.416516 2.782237 1.401490 5.056538 2.424116 6.367966 0.000000 4.167149 3.664715 7.503189 6.427149 7.976062 8.747206 5.105016 8.902812 8.753248 2.806446 2.410121 2.434971 4.649382 1.402057 5.933635 1.394824 0.000000 3.234964 2.465324 5.757321 4.611916 5.631256 6.938207 4.335238 6.938486 7.667745 3.323847 2.854062 4.439105 1.395828 3.726103 2.465619 5.034074 4.747331 0.000000 4.769347 3.632633 6.541611 5.358151 6.477091 7.253079 5.792796 7.954097 8.037007 5.347140 4.787181 6.695182 2.404714 5.777225 1.396916 7.426745 7.042705 2.810151 0.000000 4.442913 2.735854 6.880204 5.448631 7.348041 7.440368 5.673043 8.863380 7.753846 4.851143 4.103782 6.216181 2.527836 5.020140 1.490663 6.843109 6.345918 3.823710 2.523834 0.000000 4.271232 3.713334 6.052229 5.087052 5.635465 7.150345 5.142484 6.922194 8.098968 4.602670 4.247149 5.689298 2.402621 5.100489 2.824558 6.344898 6.099690 1.399735 2.426259 4.315052 0.000000 4.934555 4.162928 6.436409 5.438862 6.070206 7.304625 5.812393 7.445111 8.275804 5.468405 5.037808 6.696948 2.771236 5.974937 2.435692 7.420873 7.116908 2.424815 1.402294 3.811969 1.395082 0.000000 2.685873 4.784706 2.167594 1.111315 3.369527 2.524071 2.176524 4.623055 2.700099 3.982856 4.877824 4.793534 4.735038 6.210740 4.926260 6.142729 6.746568 5.133723 5.479786 5.153871 5.666151 5.825899 0.000000 2.398099 4.306135 2.201281 1.113456 2.572733 3.135705 2.178239 4.071722 3.984902 3.716895 4.471321 4.678391 3.808174 5.831350 4.096827 5.989864 6.476895 3.830117 4.359594 4.811058 4.116711 4.371122 1.768947 0.000000 3.784987 5.969512 2.132747 2.552883 1.113427 3.422436 2.959707 2.165663 4.609120 4.733999 5.728675 5.178445 5.379657 6.881938 5.971391 6.434569 7.185979 4.774894 5.977395 6.980561 4.805094 5.432348 3.620993 2.429309 0.000000 4.812475 6.848961 2.186884 2.908748 1.111505 2.698819 4.010719 2.179109 4.189446 5.999098 6.898676 6.633487 6.129304 8.175337 6.335225 7.956636 8.642508 5.725742 6.119892 7.204014 5.497240 5.704429 3.641896 2.681663 1.782416 0.000000 5.689658 8.124552 2.125196 3.421353 2.585754 1.114107 4.481198 2.649220 2.166175 6.887788 8.030914 7.272907 7.793788 9.302777 7.983627 8.662085 9.578722 7.717489 8.081272 8.461704 7.822423 8.003398 3.616863 3.993148 3.663694 2.758329 0.000000 5.004076 7.086368 2.185559 2.723711 2.893282 1.111361 4.149997 3.746342 2.179709 6.332971 7.264909 7.026867 6.703845 8.619404 6.650563 8.422155 9.129409 6.850844 6.736705 6.982806 6.931470 6.876506 2.558686 3.055530 3.791553 2.681336 1.784315 0.000000 2.100407 4.689017 2.864070 2.209605 3.979406 3.833742 1.100759 4.822526 3.641423 2.739314 4.070566 2.860175 5.070500 5.113469 5.848615 4.211457 5.163577 5.248975 6.669144 6.206818 6.161572 6.810374 2.450070 3.090204 3.846923 4.790495 4.661276 4.460975 0.000000 2.103006 4.677061 2.616545 2.213003 3.025933 4.045551 1.102099 3.860641 4.481401 2.702147 4.005212 2.838227 4.672769 5.037883 5.618449 4.170417 5.099797 4.365640 6.182187 6.391769 5.093356 5.955020 3.111068 2.662916 2.473679 3.914936 4.660811 4.652798 1.812606 0.000000 6.257319 8.725495 2.828439 4.267231 2.190443 2.880659 5.006458 1.095938 4.026592 7.299043 8.475754 7.515831 8.241928 9.651941 8.624257 8.828260 9.805784 7.807329 8.563740 9.402627 7.753650 8.140778 4.916141 4.625520 3.093352 2.517899 2.081322 3.492299 5.389585 4.711549 0.000000 5.443104 8.018477 2.667967 3.939827 2.178171 3.424848 4.121432 1.098628 4.279993 6.247910 7.516597 6.211817 7.691775 8.553433 8.346399 7.440389 8.515729 7.163855 8.472974 9.191004 7.331144 7.994625 4.783381 4.435594 2.564607 3.096667 3.048939 4.290973 4.444923 3.547063 1.762177 0.000000 6.134097 8.422688 3.435740 4.585090 2.176581 4.109323 5.052377 1.094722 5.355728 7.011582 8.102177 7.187013 7.809187 9.177994 8.338938 8.388517 9.303705 7.098906 8.173534 9.349055 6.925568 7.490792 5.503215 4.676463 2.458840 2.556898 3.622776 4.623529 5.663379 4.445831 1.771081 1.773859 0.000000 4.486263 6.678099 2.826829 2.846230 4.271906 2.191592 3.600640 5.014264 1.095858 5.593160 6.631620 6.058020 6.809454 7.857252 6.951668 7.380077 8.179932 7.243666 7.516749 6.948796 7.784404 7.913019 2.135549 3.747993 4.906319 4.621936 3.095517 2.525680 3.262817 4.408170 4.917792 5.012581 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7.380603 1.427316 0.000000 2.493586 3.751846 5.290635 4.407888 5.805939 6.549060 2.905686 6.578011 6.645631 1.416086 2.450103 0.000000 3.018884 1.421283 6.126137 4.693034 6.537655 7.045439 4.373902 7.955831 7.511496 3.165776 2.459914 4.504974 0.000000 3.694920 2.422024 7.357654 6.104859 7.889792 8.500422 4.920938 8.944882 8.599788 2.459646 1.405825 2.827665 3.516851 0.000000 3.928536 2.397530 6.546439 5.117487 7.029455 7.218113 5.171572 8.530378 7.665353 4.359571 3.697849 5.756271 1.421000 4.735365 0.000000 3.763592 4.230855 6.696170 5.814486 7.158441 7.953522 4.319738 7.855728 7.988538 2.453364 2.819036 1.414656 5.153927 2.441776 6.468307 0.000000 4.235412 3.723436 7.614182 6.541930 8.098822 8.832354 5.157241 8.952608 8.874753 2.843383 2.446268 2.454192 4.763567 1.415072 6.049057 1.411373 0.000000 3.262210 2.486518 6.047047 4.763551 6.139608 7.137043 4.394276 7.490807 7.833884 3.358246 2.923364 4.492249 1.410684 3.846287 2.477957 5.134731 4.875571 0.000000 4.807596 3.688869 6.846127 5.545917 7.105647 7.455693 5.856450 8.626371 8.120954 5.394755 4.869736 6.759234 2.421361 5.904468 1.414814 7.535228 7.176232 2.819679 0.000000 4.500450 2.789101 7.102653 5.660278 7.837011 7.571727 5.744263 9.327743 7.746289 4.901163 4.169215 6.285180 2.547608 5.110078 1.514490 6.942889 6.450405 3.857764 2.566734 0.000000 4.298245 3.759257 6.383293 5.233690 6.246227 7.383507 5.200750 7.620124 8.282375 4.644320 4.330047 5.744195 2.435898 5.237491 2.856344 6.450167 6.240570 1.412896 2.443812 4.370639 0.000000 4.974983 4.229391 6.776440 5.608041 6.739848 7.540518 5.880492 8.199461 8.421313 5.525670 5.136642 6.768246 2.810460 6.125994 2.471910 7.542021 7.271848 2.448211 1.415375 3.870869 1.412649 0.000000 2.676420 4.832345 2.129518 1.103644 3.376543 2.514959 2.157031 4.641471 2.764130 4.006262 4.922303 4.815250 4.753217 6.258884 4.957822 6.182228 6.802956 5.128383 5.490490 5.214245 5.650162 5.820253 0.000000 2.567036 4.656633 2.173539 1.113913 2.601155 3.092417 2.170062 4.112592 4.029030 3.898621 4.757222 4.771169 4.149405 6.112439 4.484316 6.127658 6.703241 4.071236 4.692435 5.238047 4.315263 4.621722 1.779398 0.000000 3.915093 6.354390 2.107242 2.514372 1.106477 3.403495 2.870115 2.163828 4.618131 4.851834 6.001478 5.115685 5.905627 7.133610 6.557763 6.411416 7.317330 5.344627 6.650760 7.505689 5.484290 6.158405 3.585166 2.438786 0.000000 4.988915 7.291520 2.163186 2.938159 1.119393 2.692987 3.996806 2.190320 4.203692 6.165740 7.217497 6.637212 6.677642 8.475826 6.987156 7.993243 8.825057 6.255018 6.854508 7.834342 6.124346 6.437283 3.704878 2.719373 1.779564 0.000000 5.758475 8.267080 2.104542 3.402246 2.545041 1.105025 4.525937 2.730110 2.161758 6.970154 8.151575 7.309244 7.996914 9.411918 8.196938 8.701972 9.662997 7.967735 8.342257 8.621062 8.124895 8.311538 3.593651 3.917151 3.618872 2.664015 0.000000 5.034083 7.194803 2.162675 2.701147 2.942147 1.119289 4.157417 3.883160 2.189681 6.385146 7.355419 7.050753 6.820251 8.708525 6.788105 8.460766 9.205025 6.964784 6.882136 7.117514 7.059741 7.019814 2.544572 2.971996 3.791983 2.737907 1.781695 0.000000 2.131301 4.745249 2.773069 2.183394 3.785052 3.804892 1.107341 4.585299 3.763355 2.784450 4.118942 2.889560 5.138463 5.149502 5.919964 4.240457 5.205621 5.316050 6.737894 6.278967 6.227809 6.884961 2.466466 3.091799 3.607662 4.659317 4.603896 4.437415 0.000000 2.125324 4.747128 2.700455 2.190761 2.969645 4.137504 1.109116 3.852046 4.711857 2.741182 4.070064 2.841222 4.769546 5.100781 5.719493 4.192081 5.157262 4.463331 6.283227 6.493197 5.191101 6.063214 3.088304 2.577803 2.318002 3.830382 4.754425 4.670521 1.803186 0.000000 6.351997 9.009916 2.838798 4.278906 2.206530 2.943469 4.977151 1.105003 3.989444 7.358219 8.649423 7.407160 8.693250 9.783787 9.150238 8.713689 9.819502 8.335481 9.229172 9.840041 8.438125 8.891685 4.927094 4.667854 3.101218 2.573338 2.156809 3.659427 5.135671 4.708110 0.000000 5.508304 8.222583 2.779017 3.966052 2.183002 3.598699 4.094840 1.103983 4.424491 6.259944 7.621235 6.051960 8.064382 8.606279 8.774650 7.261911 8.456043 7.624580 9.025347 9.530495 7.932945 8.638141 4.806199 4.468918 2.510524 3.107762 3.273862 4.486355 4.183089 3.555987 1.785542 0.000000 6.303672 8.837452 3.477653 4.610380 2.187518 4.152350 5.055487 1.106074 5.378902 7.161221 8.399148 7.147104 8.394428 9.448264 8.996011 8.361515 9.438503 7.762315 8.965921 9.921832 7.750991 8.375649 5.525362 4.715208 2.497275 2.512208 3.642257 4.708171 5.460427 4.446510 1.783448 1.796821 0.000000 4.514732 6.659123 2.823378 2.909592 4.275302 2.205592 3.696980 5.018815 1.105379 5.634960 6.640589 6.127767 6.805854 7.854226 6.919050 7.435922 8.210310 7.291480 7.502227 6.860869 7.847061 7.948023 2.199258 3.803340 4.887941 4.677546 3.098981 2.577329 3.344746 4.547618 4.875081 5.067112 6.079362 0.000000 5.344680 7.837944 2.778294 3.583617 3.990360 2.181955 4.141625 4.165404 1.103937 6.332309 7.552668 6.472996 8.002809 8.672097 8.318061 7.761584 8.770806 8.264977 8.860173 8.430798 8.814925 9.101528 3.381666 4.578224 4.741436 4.598857 2.499894 3.106347 3.620283 4.658731 3.842053 4.025419 5.265022 1.786889 0.000000 6.125881 8.342851 3.473079 4.131860 4.632652 2.188078 5.140025 5.023025 1.106077 7.297413 8.351582 7.719714 8.348339 9.586258 8.360809 9.051876 9.906530 8.729946 8.751442 8.337656 9.103809 9.115616 3.630211 4.889312 5.528941 4.841741 2.503937 2.507057 4.846258 5.800280 4.496787 5.233730 6.043985 1.783838 1.796515 0.000000 2.773941 4.647732 4.720027 4.113647 5.206364 5.994961 2.587786 5.786904 6.083063 2.182176 3.447004 1.093994 5.268830 3.921555 6.457675 2.174319 3.440463 5.166057 7.372132 7.005645 6.294658 7.315195 4.624310 4.641517 4.587248 6.146383 6.651901 6.636596 2.375277 2.344092 6.595113 5.151435 6.384818 5.706116 5.775195 7.174235 0.000000 4.544126 2.610482 8.261678 6.941581 8.792621 9.356228 5.868016 9.913616 9.455586 3.438229 2.150942 3.921731 3.656791 1.094461 4.717890 3.445160 2.195881 4.100724 5.881994 4.987567 5.415434 6.187129 7.023578 6.855600 8.032656 9.302962 10.300386 9.476444 6.138789 6.092815 10.748641 9.626725 10.397621 8.658080 9.595617 10.404576 5.015651 0.000000 4.657931 5.325946 7.206390 6.499343 7.611623 8.474003 4.968360 8.117876 8.464036 3.440431 3.914421 2.171835 6.229958 3.437439 7.553789 1.095401 2.178474 6.128862 8.596278 8.028888 7.399352 8.543681 6.919514 6.896904 6.876705 8.524330 9.137980 9.086587 4.755201 4.711523 8.973770 7.405593 8.593237 7.990625 8.104138 9.531761 2.491019 4.359052 0.000000 5.329519 4.597796 8.679241 7.631424 9.137548 9.903367 6.230440 9.937674 9.912253 3.937916 3.436018 3.447842 5.645621 2.178755 6.903137 2.181688 1.094552 5.736367 8.026354 7.255881 7.068843 8.112112 7.887699 7.791052 8.333351 9.878022 10.720923 10.293897 6.233317 6.186798 10.818996 9.396916 10.392838 9.242209 9.767413 10.940958 4.345570 2.534545 2.517964 0.000000 3.173125 2.741445 6.076338 4.887003 6.092805 7.313911 4.217505 7.309374 7.994761 2.932465 2.621708 3.810103 2.176754 3.345181 3.463841 4.332250 4.146253 1.094903 3.914500 4.724070 2.184615 3.444304 5.395264 4.335707 5.183564 6.363140 8.093444 7.301960 5.087687 4.079918 8.235048 7.313032 7.542276 7.499973 8.286960 8.966428 4.495361 3.752395 5.259855 4.983249 0.000000 5.679692 4.559476 7.428004 6.179936 7.730940 7.854576 6.665151 9.264692 8.486935 6.350686 5.823017 7.739700 3.415248 6.852819 2.164744 8.538337 8.159387 3.916529 1.096850 2.766654 3.437471 2.179074 5.994757 5.332370 7.391000 7.371712 8.733200 7.156609 7.507403 7.168231 9.776754 9.738034 9.618834 7.860756 9.314717 9.001699 8.330809 6.768006 9.608424 8.998491 5.011341 0.000000 5.379809 3.880401 7.576567 6.201782 8.300340 7.877425 6.509173 9.815995 8.069136 5.920545 5.258276 7.316990 3.463345 6.210432 2.170339 8.026897 7.553807 4.646526 2.673443 1.103533 4.888289 4.085905 5.676176 5.716720 8.061905 8.168409 8.905110 7.285862 7.059983 7.284972 10.250699 10.115811 10.400837 7.206387 8.854301 8.540767 7.984262 6.053753 9.110572 8.354356 5.605123 2.412870 0.000000 5.026970 2.796797 7.968754 6.499979 8.717209 8.505825 6.379167 10.180045 8.600133 5.140774 4.156722 6.449646 2.892510 4.822256 2.174605 6.893698 6.200327 4.224420 3.277679 1.105871 4.876450 4.501569 6.075470 6.138991 8.317351 8.787227 9.568895 8.120035 6.840617 7.095744 10.736293 10.305023 10.774240 7.668827 9.215256 9.220244 7.284730 4.487820 7.973321 6.879958 4.978748 3.503115 1.792220 0.000000 3.954531 2.714402 6.464412 5.038381 7.362731 6.865655 5.112163 8.808621 6.878702 4.444502 3.920581 5.790307 2.830379 4.958054 2.169979 6.537405 6.192713 4.179281 3.319267 1.105103 4.867619 4.528106 4.459247 4.809544 7.119420 7.452107 7.947057 6.485286 5.507270 5.980266 9.264134 8.952110 9.498057 5.935060 7.532106 7.464778 6.431100 5.007339 7.592641 7.055041 4.917226 3.577887 1.796083 1.769311 0.000000 4.895053 4.653109 6.655710 5.674836 6.276286 7.734409 5.611862 7.536180 8.760472 5.181999 4.998788 6.101644 3.428166 5.798614 3.952153 6.766254 6.641308 2.173318 3.440942 5.466396 1.095826 2.182150 6.252683 4.733461 5.428766 6.127489 8.363606 7.461288 6.674172 5.390834 8.412890 7.867084 7.513256 8.437880 9.237607 9.604359 6.566492 6.025311 7.623820 7.422969 2.511255 4.348219 5.966425 5.950249 5.942060 0.000000 5.927772 5.324334 7.313637 6.278013 7.126598 7.997273 6.701031 8.549725 8.991028 6.544469 6.213259 7.750692 3.905778 7.185821 3.458730 8.545571 8.304499 3.442655 2.181194 4.746683 2.181408 1.095339 6.522688 5.221564 6.590879 6.672333 8.681724 7.390881 7.738686 6.822327 9.205816 9.093529 8.624059 8.602348 9.718227 9.621612 8.238650 7.230748 9.521439 9.130010 4.353496 2.509278 4.769658 5.397817 5.441453 2.519990 0.000000 0.3014763 0.1719682 0.1335859 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83973 LenC2= 14407 LenP2D= 44218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.50D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 264 264 264 264 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -942.495670983378 -942.614279439084 -0.118608455706 -942.834598999766 -0.220319560682 -942.288937031610 0.545661968156 -942.848750383261 -0.559813351651 -942.910836229295 -0.062085846035 -942.911275201635 -0.000438972339 -942.911291596466 -0.000016394832 -942.911296517526 -0.000004921059 -942.911283246279 0.000013271247 -942.911283578648 -0.000000332368 -942.911283504732 0.000000073916 -942.911283768400 -0.000000263668 -942.911283772479 -0.000000004079 -942.911283773233 -0.000000000754 -942.911283773284 -0.000000000051 -942.911283773271 0.000000000013 -942.911283773 17 9.388636748635e+02 -5.765518999345e+03 2.098452847776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441109. IVT= 240584 IEndB= 240584 NGot= 939524096 MDV= 270034108 LenX= 270034108 LenY= 269960767 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.39676892e-01 -5.26382696e-03 8.11757140e-03 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000944950 -0.006823508 -0.000496045 -0.000140833 0.001369685 0.005550591 0.003069683 -0.017061533 -0.010803057 -0.008647852 0.005142751 0.006810103 0.001577166 0.008867459 0.007460699 -0.006942816 0.009794569 0.000096595 0.010897082 -0.013642180 -0.006363186 -0.002614666 0.002660077 -0.001363196 -0.001981244 -0.000010706 0.002985645 0.013887994 -0.001463109 -0.004246674 0.004328820 0.006170009 0.006389167 -0.004955553 0.002065737 0.001234765 0.005748847 -0.014804668 -0.000431371 0.003441813 0.001975456 0.000562391 -0.002823759 0.003859355 -0.000924907 -0.005012908 0.009521653 0.005118074 0.008495863 0.008846899 0.000557731 -0.001850177 0.005325666 0.000784213 -0.000949441 -0.004223173 -0.004443793 0.003820037 -0.002678669 0.014103203 -0.004854516 0.007190805 -0.005299218 -0.001104712 -0.007174897 -0.009633538 -0.003165941 0.004192697 -0.001527377 -0.003146068 0.002834262 -0.000378230 -0.001652014 -0.002822264 0.003106236 0.001652780 -0.003662823 -0.000731101 0.005732021 0.000371723 0.001856394 0.002500828 -0.002262842 -0.002586736 -0.005294122 0.000099767 0.002958707 -0.004876148 0.000334185 -0.001172879 -0.004066377 -0.004290063 0.000108329 0.002312385 0.003040644 0.002332346 -0.002433721 0.001211475 -0.007068234 0.005694379 -0.001892772 0.001483734 -0.002583061 0.003688136 -0.000705212 -0.002929510 -0.006405767 0.002689533 -0.005388962 -0.000231870 0.001433532 0.002370889 -0.001804301 -0.000796707 -0.001165919 0.003172231 0.001737806 0.002652459 0.004145974 0.000830910 -0.000678862 0.005060202 0.001268422 0.001316832 -0.005035486 -0.000151035 -0.001046397 -0.005192686 -0.002701446 0.005215462 -0.000568468 0.000079645 0.000445005 0.000346882 -0.000859785 -0.002350173 0.002759114 -0.003442056 -0.001559647 -0.001995628 -0.005412987 0.017061533 0.004950625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -942.922515638771 -942.922555307216 -0.000039668445 -942.922555066382 0.000000240833 -942.922555468893 -0.000000402511 -942.922555491923 -0.000000023030 -942.922555496329 -0.000000004406 -942.922555496637 -0.000000000308 -942.922555496683 -0.000000000046 -942.922555496679 0.000000000004 -942.922555497 9 9.380549744410e+02 -5.710170714124e+03 2.071237315773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441109. IVT= 240584 IEndB= 240584 NGot= 939524096 MDV= 270034108 LenX= 270034108 LenY= 269960767 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.792002 -18.791882 -13.988417 -9.968197 -9.961785 -9.954630 -9.950824 -9.920679 -9.920211 -9.918968 -9.909507 -9.908973 -9.907709 -9.905634 -9.904619 -9.898288 -9.896239 -9.895557 -9.893058 -9.883963 -9.882549 -9.879782 -0.980307 -0.962440 -0.836135 -0.780527 -0.764958 -0.704889 -0.695215 -0.687065 -0.682824 -0.668856 -0.654694 -0.634925 -0.608599 -0.579749 -0.568887 -0.560453 -0.538133 -0.529492 -0.518326 -0.506154 -0.486598 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22.643598 22.652548 22.653805 22.667227 22.668594 22.707187 22.772816 22.794332 31.536311 41.573515 41.597469 29.115756 29.115504 22.049885 15.955519 15.955522 15.956055 15.958109 15.959271 15.957204 15.959320 15.954716 15.955797 15.954581 15.955064 15.956115 15.956177 15.954378 15.955285 15.956180 15.957126 15.957118 15.956090 2.470698 2.609597 1.720705 1.562213 1.554397 1.581601 1.581415 1.393168 1.640290 1.656646 1.696348 1.607964 1.517586 1.508746 1.669693 1.384936 1.514061 1.469770 1.529363 1.387547 1.437623 1.542032 1.062981 1.280397 1.270149 1.272542 1.350195 1.304456 1.205616 1.114731 1.248239 1.226234 1.146795 1.218061 1.105680 1.287516 1.304486 1.409264 1.173905 1.314980 1.227916 1.331140 1.371454 1.422013 1.205277 1.222933 1.197100 1.397153 1.333549 1.476192 1.498095 1.751329 1.566071 1.623483 1.343019 1.178582 1.705766 1.686820 1.706197 1.477513 1.558836 1.467855 1.586393 2.176596 1.683073 1.203456 1.062998 1.373341 1.494077 1.388643 1.508847 1.606841 1.292282 1.180600 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2.929723 2.933224 2.892810 2.899861 2.881513 2.922505 2.889727 2.866348 2.778703 2.646925 2.680817 2.640675 2.648018 2.704839 2.643080 2.634479 2.728929 2.603827 2.568011 2.689964 2.632686 2.770008 2.694351 2.673348 2.726917 2.746136 2.795456 2.729235 2.768601 2.942113 2.844766 2.795244 2.910178 2.726399 3.142381 2.893684 3.070602 3.000127 3.682133 5.459090 5.506287 57.407587 57.408581 57.403511 57.403622 57.408593 57.408944 57.410926 57.407218 57.405592 57.379960 57.395998 57.382579 57.392566 57.386911 57.397203 57.394443 57.396524 57.382564 57.383571 80.072305 105.841291 105.839363 9.380549744410D+02 PT5625.600S 2017-11-17T04:11:19.000+01:00 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 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.249781 -0.298745 -0.118585 -0.392746 -0.332566 -0.321908 -0.317741 -0.689786 -0.690696 0.270988 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13231 0.85936 0.94261 0.91192 1.00889 1.13447 1.29071 0.18853 0.34060 0.44923 1.13225 0.85942 0.93619 0.91917 1.25400 1.10672 1.09102 0.42568 0.27517 0.31199 1.15938 0.83095 0.82645 0.75624 0.90295 1.04804 1.06034 0.06811 0.22424 0.23445 1.17431 0.81415 0.73066 0.65808 0.79474 0.89404 0.95071 0.04392 0.12219 0.22062 1.17436 0.81426 0.73472 0.61599 0.88430 0.91409 0.82045 0.08506 0.17088 0.11451 1.17436 0.81427 0.73453 0.61388 0.91959 0.82067 0.88097 0.17992 0.10154 0.08516 1.17445 0.81405 0.75116 0.61820 0.67646 0.93885 0.95848 0.04102 0.12120 0.20275 1.17426 0.81435 0.72710 0.67514 0.87481 0.91042 0.91913 0.14031 0.21833 0.21658 1.17426 0.81434 0.72723 0.67789 0.91820 0.92230 0.86358 0.22583 0.22166 0.12621 1.17441 0.81392 0.77322 0.29551 0.88282 0.82670 0.83745 -0.07312 0.03171 0.17168 1.17437 0.81395 0.76448 0.34815 0.90330 0.79810 0.85039 0.00816 -0.03628 0.20073 1.17432 0.81413 0.74642 0.53397 0.93739 0.88545 0.81510 0.15275 0.03065 0.25275 1.17447 0.81386 0.77517 0.34666 0.84595 0.91326 0.76526 0.15656 -0.07893 0.04903 1.17438 0.81407 0.75351 0.53889 0.93775 0.88933 0.79286 0.18975 0.04369 0.20950 1.17437 0.81396 0.75463 0.39404 0.80465 0.88207 0.90299 0.15548 -0.12420 -0.07507 1.17440 0.81413 0.75241 0.54432 0.91010 0.90845 0.78687 -0.01269 0.13356 0.22974 1.17439 0.81419 0.75214 0.52561 0.91440 0.90490 0.79441 0.02628 0.11041 0.21437 1.17433 0.81410 0.75055 0.51108 0.81562 0.92545 0.89351 0.23337 0.17701 0.04857 1.17441 0.81407 0.75328 0.54198 0.79482 0.91951 0.89414 0.22995 0.20841 0.05839 1.17419 0.81431 0.72400 0.72157 0.91831 0.90783 0.90540 0.22356 0.21007 0.19036 1.17441 0.81415 0.75377 0.53257 0.79429 0.90610 0.90365 0.23602 0.02875 0.09681 1.17439 0.81419 0.75231 0.52032 0.79844 0.89964 0.91324 0.20977 0.02430 0.14394 0.51566 0.26130 0.51091 0.26070 0.51811 0.27510 0.51252 0.29335 0.51806 0.27718 0.51300 0.29475 0.51319 0.26071 0.51511 0.27735 0.51231 0.27859 0.50912 0.26651 0.50936 0.28229 0.51225 0.27628 0.50916 0.26483 0.50937 0.28265 0.51583 0.23148 0.51159 0.23214 0.51579 0.25896 0.51536 0.25531 0.51308 0.23541 0.51674 0.25383 0.51170 0.27781 0.50699 0.25422 0.50657 0.25016 0.51630 0.26064 0.51624 0.26110 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 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.258631 -0.311619 -0.111152 -0.403421 -0.328620 -0.324876 -0.296632 -0.670424 -0.671512 0.265692 0.174652 -0.342927 0.238699 -0.343735 0.317082 -0.241300 -0.231086 -0.343588 -0.388946 -0.789610 -0.240536 -0.250536 0.223032 0.228383 0.206790 0.194133 0.204765 0.192249 0.226106 0.207544 0.209104 0.224371 0.208348 0.211475 0.226009 0.207979 0.252684 0.256273 0.225253 0.229330 0.251513 0.229423 0.210492 0.238796 0.243261 0.223055 0.222660 0.00000 -1.03354268e+00 8.41995077e-02 -4.61998448e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6270 0.2140 -0.1174 2.6383 -128.6766 -120.6037 -131.8051 2.1868 1.7880 2.4674 -1.6482 6.4248 -4.7766 2.1868 1.7880 2.4674 -46.5941 31.9267 -52.7150 5.5771 1.7750 -0.2555 -24.9752 4.1676 6.2341 10.5595 -6490.2802 -2889.3285 -2275.1350 -396.1085 647.3437 -497.2370 -297.3877 542.0048 -411.8602 -1476.1966 -1561.8492 -840.7521 -135.8781 165.5996 -195.1117 0 -942.9225555 5.006E-9 2.206E-5 -1.2253601,4.776666,-3.5513059,1.6258363,1.329299,1.8344615 C01 [X(C19H25N1O2)] -1.0335427 0.0841995 -0.0461998 @ -0.000029988 0.000027170 -0.000002129 -0.000001171 -0.000037842 0.000087347 -0.000017744 0.000002403 -0.000046424 -0.000092775 0.000000658 -0.000003639 0.000052596 -0.000021657 0.000028571 0.000037465 0.000004418 0.000003513 0.000040621 0.000015971 -0.000030082 0.000000175 -0.000017584 -0.000023396 -0.000021073 -0.000018783 -0.000033413 0.000042811 0.000019237 0.000012796 -0.000011301 0.000000847 0.000008394 -0.000040349 -0.000028936 -0.000016932 0.000002981 0.000005454 -0.000085967 0.000024452 -0.000003691 -0.000017039 0.000017180 0.000012640 0.000061787 0.000020884 0.000024125 -0.000006616 -0.000019567 0.000020219 0.000012162 -0.000009867 0.000008796 -0.000002500 0.000004804 -0.000036755 -0.000013784 -0.000021708 0.000025648 -0.000056333 0.000001529 -0.000001947 -0.000004009 0.000007464 0.000012179 -0.000003693 0.000037820 -0.000006771 0.000009293 -0.000006514 -0.000004951 0.000017104 0.000011492 -0.000008792 -0.000003029 -0.000010452 0.000006261 -0.000007004 -0.000012452 -0.000005785 -0.000007597 -0.000007723 0.000003048 0.000021501 -0.000011911 -0.000020960 0.000004114 -0.000011761 -0.000011411 -0.000001245 -0.000001526 -0.000009071 0.000005013 -0.000011216 -0.000002904 0.000003814 -0.000003398 0.000007627 -0.000000603 0.000015678 0.000023137 -0.000009559 0.000005577 -0.000011970 0.000016949 -0.000003051 -0.000006683 0.000006854 0.000014220 0.000004216 0.000022417 -0.000008767 0.000011385 0.000004868 0.000001271 0.000006433 0.000005891 -0.000009922 0.000012408 0.000002056 0.000000008 -0.000013272 -0.000000924 -0.000000417 0.000011132 0.000003171 -0.000000818 0.000008236 0.000014957 0.000009157 0.000007796 0.000027584 0.000017909 -0.000008508 0.000014745 0.000001787 -0.000011676 -0.000010732 -0.000002410 0.000008506 -0.000008254 274.2087999999998 AuxInfo=1/0/N:8,9,20,5,6,22,21,16,17,19,18,12,14,4,7,15,13,10,11,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:47OONCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s1;s2s10;s10;s2;s11;s13;s12;s14s16;s13;s15;s15;s18;s19s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s14;s16;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000213405 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:8,9,20,5,6,22,21,16,17,19,18,12,14,4,7,15,13,10,11,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:47OONCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s1;s2s10;s10;s2;s11;s13;s12;s14s16;s13;s15;s15;s18;s19s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s14;s16;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11899.inp" -scrdir="/scratch/" chk=000213405-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000043 0.063792 0.025247 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.070728e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1757.9558468048 270 628 270 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:8,9,20,5,6,22,21,16,17,19,18,12,14,4,7,15,13,10,11,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:47OONCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s1;s2s10;s10;s2;s11;s13;s12;s14s16;s13;s15;s15;s18;s19s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s14;s16;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.768260 0.000000 3.730289 6.337079 0.000000 2.411571 4.887760 1.484370 0.000000 4.431084 6.959639 1.489303 2.472825 0.000000 4.832988 7.265950 1.487175 2.485563 2.487970 0.000000 1.476182 4.244201 2.468753 1.534294 3.238612 3.707656 0.000000 5.644863 8.285671 2.528458 3.803733 1.540644 3.179582 4.300786 0.000000 5.122199 7.471250 2.522019 3.159532 3.818822 1.540364 4.065202 4.312894 0.000000 1.395268 2.473080 4.912128 3.727104 5.510910 6.089905 2.462544 6.567388 6.267511 0.000000 2.393745 1.415334 6.115289 4.792447 6.694015 7.213404 3.749268 7.854349 7.380603 1.427315 0.000000 2.493586 3.751846 5.290635 4.407889 5.805940 6.549060 2.905686 6.578012 6.645631 1.416087 2.450103 0.000000 3.018885 1.421283 6.126137 4.693034 6.537655 7.045439 4.373902 7.955832 7.511497 3.165776 2.459914 4.504975 0.000000 3.694920 2.422024 7.357654 6.104860 7.889793 8.500421 4.920938 8.944883 8.599788 2.459646 1.405826 2.827666 3.516852 0.000000 3.928536 2.397530 6.546439 5.117488 7.029455 7.218113 5.171572 8.530378 7.665353 4.359571 3.697849 5.756272 1.421000 4.735365 0.000000 3.763592 4.230856 6.696170 5.814487 7.158442 7.953522 4.319738 7.855728 7.988538 2.453365 2.819036 1.414656 5.153928 2.441776 6.468307 0.000000 4.235412 3.723436 7.614182 6.541930 8.098823 8.832354 5.157241 8.952608 8.874752 2.843382 2.446268 2.454192 4.763567 1.415072 6.049058 1.411373 0.000000 3.262210 2.486518 6.047047 4.763551 6.139608 7.137043 4.394275 7.490807 7.833884 3.358247 2.923364 4.492249 1.410685 3.846288 2.477958 5.134732 4.875572 0.000000 4.807596 3.688869 6.846127 5.545918 7.105647 7.455693 5.856450 8.626372 8.120954 5.394756 4.869736 6.759235 2.421360 5.904468 1.414814 7.535229 7.176232 2.819679 0.000000 4.500450 2.789101 7.102652 5.660278 7.837011 7.571727 5.744263 9.327743 7.746289 4.901163 4.169215 6.285181 2.547607 5.110079 1.514490 6.942890 6.450405 3.857765 2.566734 0.000000 4.298246 3.759257 6.383293 5.233690 6.246228 7.383507 5.200750 7.620125 8.282375 4.644321 4.330047 5.744195 2.435898 5.237492 2.856345 6.450167 6.240571 1.412896 2.443812 4.370639 0.000000 4.974983 4.229390 6.776440 5.608042 6.739848 7.540518 5.880492 8.199461 8.421313 5.525670 5.136642 6.768247 2.810459 6.125994 2.471910 7.542021 7.271848 2.448211 1.415375 3.870869 1.412649 0.000000 2.676420 4.832345 2.129517 1.103645 3.376543 2.514959 2.157032 4.641472 2.764130 4.006263 4.922303 4.815251 4.753217 6.258884 4.957822 6.182229 6.802956 5.128383 5.490490 5.214246 5.650162 5.820254 0.000000 2.567036 4.656632 2.173539 1.113913 2.601155 3.092417 2.170062 4.112592 4.029030 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4.578225 4.741436 4.598857 2.499895 3.106348 3.620283 4.658731 3.842053 4.025420 5.265022 1.786889 0.000000 6.125880 8.342851 3.473078 4.131860 4.632651 2.188078 5.140025 5.023025 1.106077 7.297413 8.351582 7.719714 8.348339 9.586258 8.360809 9.051876 9.906529 8.729946 8.751442 8.337656 9.103809 9.115615 3.630210 4.889312 5.528941 4.841741 2.503937 2.507056 4.846258 5.800279 4.496787 5.233730 6.043984 1.783838 1.796515 0.000000 2.773942 4.647732 4.720028 4.113647 5.206365 5.994962 2.587786 5.786905 6.083063 2.182176 3.447004 1.093993 5.268831 3.921555 6.457675 2.174319 3.440462 5.166057 7.372132 7.005645 6.294658 7.315195 4.624310 4.641517 4.587248 6.146383 6.651902 6.636596 2.375277 2.344093 6.595113 5.151435 6.384818 5.706117 5.775196 7.174235 0.000000 4.544126 2.610482 8.261677 6.941581 8.792621 9.356227 5.868016 9.913616 9.455586 3.438228 2.150943 3.921731 3.656791 1.094461 4.717890 3.445161 2.195881 4.100725 5.881994 4.987567 5.415434 6.187129 7.023579 6.855600 8.032656 9.302962 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6.499979 8.717209 8.505825 6.379167 10.180045 8.600133 5.140774 4.156722 6.449646 2.892509 4.822256 2.174604 6.893698 6.200327 4.224421 3.277678 1.105872 4.876449 4.501569 6.075470 6.138991 8.317351 8.787227 9.568894 8.120035 6.840616 7.095744 10.736292 10.305022 10.774239 7.668827 9.215257 9.220243 7.284730 4.487819 7.973322 6.879958 4.978747 3.503114 1.792220 0.000000 3.954530 2.714401 6.464412 5.038381 7.362731 6.865654 5.112163 8.808621 6.878702 4.444501 3.920580 5.790307 2.830378 4.958055 2.169978 6.537405 6.192712 4.179281 3.319267 1.105104 4.867618 4.528105 4.459247 4.809544 7.119420 7.452106 7.947056 6.485286 5.507269 5.980266 9.264134 8.952109 9.498056 5.935060 7.532106 7.464778 6.431100 5.007339 7.592641 7.055041 4.917226 3.577887 1.796084 1.769312 0.000000 4.895053 4.653109 6.655710 5.674837 6.276286 7.734409 5.611862 7.536180 8.760472 5.182000 4.998788 6.101645 3.428166 5.798615 3.952154 6.766254 6.641309 2.173317 3.440943 5.466397 1.095826 2.182150 6.252683 4.733461 5.428766 6.127488 8.363606 7.461288 6.674172 5.390835 8.412890 7.867084 7.513256 8.437880 9.237608 9.604358 6.566493 6.025311 7.623821 7.422970 2.511256 4.348219 5.966425 5.950250 5.942060 0.000000 5.927771 5.324333 7.313637 6.278014 7.126598 7.997273 6.701030 8.549726 8.991028 6.544469 6.213259 7.750692 3.905777 7.185822 3.458731 8.545571 8.304499 3.442654 2.181194 4.746683 2.181408 1.095339 6.522688 5.221564 6.590879 6.672333 8.681724 7.390881 7.738685 6.822328 9.205817 9.093529 8.624059 8.602348 9.718227 9.621612 8.238650 7.230748 9.521440 9.130009 4.353495 2.509278 4.769658 5.397817 5.441452 2.519989 0.000000 C19H25NO2 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 0 274.2087999999998 AuxInfo=1/0/N:8,9,20,5,6,22,21,16,17,19,18,12,14,4,7,15,13,10,11,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:47OONCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s1;s2s10;s10;s2;s11;s13;s12;s14s16;s13;s15;s15;s18;s19s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s14;s16;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3014762 0.1719682 0.1335858 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83973 LenC2= 14407 LenP2D= 44218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.50D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 264 264 264 264 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -942.527881690336 -942.635408217648 -0.107526527313 -942.844081126770 -0.208672909122 -942.262107791892 0.581973334878 -942.855331944071 -0.593224152179 -942.922133893451 -0.066801949381 -942.922503401637 -0.000369508185 -942.922616889352 -0.000113487715 -942.922623881658 -0.000006992306 -942.922590621807 0.000033259851 -942.922590353606 0.000000268201 -942.922591222008 -0.000000868401 -942.922591364747 -0.000000142739 -942.922591391573 -0.000000026826 -942.922591392721 -0.000000001148 -942.922591392853 -0.000000000131 -942.922591392906 -0.000000000053 -942.922591393 17 9.380547858335e+02 -5.710170446208e+03 2.071237222177e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441561. IVT= 241036 IEndB= 241036 NGot= 939524096 MDV= 270033656 LenX= 270033656 LenY= 269960315 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= 36585 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679214282. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 4.48D+02 9.85D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 8.27D+01 1.63D+00. 141 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 3.87D-01 5.74D-02. 141 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 9.64D-05 7.12D-04. 77 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.73D-08 1.51D-05. 3 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 1.84D-12 1.04D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 7.21D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 647 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.687 12.576 260.461 10.162 -5.747 186.579 340.436 21.204 466.694 30.107 -20.563 334.961 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5006.500S 2017-11-17T04:32:26.000+01:00 -18.79202 -18.79188 -13.98841 -9.96821 -9.96178 -9.95466 -9.95082 -9.92068 -9.92020 -9.91895 -9.90951 -9.90897 -9.90771 -9.90565 -9.90462 -9.89829 -9.89625 -9.89557 -9.89306 -9.88396 -9.88254 -9.87978 -0.98031 -0.96244 -0.83613 -0.78053 -0.76496 -0.70489 -0.69522 -0.68706 -0.68283 -0.66886 -0.65470 -0.63492 -0.60860 -0.57974 -0.56889 -0.56045 -0.53813 -0.52950 -0.51833 -0.50615 -0.48660 -0.46844 -0.44146 -0.43516 -0.42965 -0.42124 -0.41500 -0.41265 -0.40531 -0.39773 -0.39106 -0.38220 -0.37892 -0.36715 -0.36447 -0.35919 -0.35069 -0.34389 -0.33826 -0.33521 -0.33267 -0.32975 -0.32332 -0.31567 -0.31372 -0.31075 -0.30891 -0.30098 -0.29572 -0.29139 -0.28682 -0.27880 -0.27595 -0.27439 -0.22250 -0.21113 -0.19532 -0.18331 -0.16251 -0.03922 -0.03024 -0.02400 -0.01684 0.03830 0.07224 0.08054 0.08415 0.08836 0.09794 0.10119 0.10525 0.11208 0.11761 0.12206 0.12692 0.12835 0.12955 0.13345 0.13838 0.14158 0.14339 0.14543 0.15149 0.15319 0.15697 0.16289 0.16825 0.17215 0.17435 0.17625 0.18651 0.18744 0.18843 0.19066 0.19249 0.19640 0.20214 0.20689 0.21438 0.22105 0.22510 0.23150 0.23689 0.24539 0.25458 0.26269 0.26524 0.26678 0.26821 0.27337 0.27442 0.28600 0.28754 0.29405 0.29617 0.30297 0.30439 0.30839 0.31643 0.31700 0.33835 0.34239 0.34773 0.35575 0.36138 0.36608 0.36881 0.37489 0.37587 0.38009 0.38234 0.38493 0.38955 0.39251 0.39670 0.40217 0.40496 0.41409 0.41787 0.42029 0.42295 0.43466 0.43925 0.44447 0.44666 0.45534 0.45928 0.46462 0.46804 0.48480 0.49087 0.49579 0.50330 0.51167 0.52397 0.53366 0.54917 0.56206 0.57569 0.59711 0.61310 0.62400 0.62707 0.63644 0.63806 0.65835 0.66902 0.67314 0.70599 0.72550 0.73057 0.75645 0.77900 0.79788 0.81621 0.85741 0.88276 0.88794 0.89619 0.90360 0.91418 0.92182 0.92925 0.93718 0.94393 0.95326 0.95463 0.96201 0.97083 0.98640 0.98932 1.01258 1.01784 1.04253 1.05014 1.06088 1.06846 1.07676 1.08003 1.08649 1.09299 1.10589 1.11327 1.12609 1.13624 1.14780 1.14908 1.16825 1.18679 1.19613 1.20641 1.21854 1.22653 1.24646 1.27743 1.29499 1.30574 1.34057 1.36517 1.39119 1.41314 1.47710 1.49038 1.52058 1.81515 1.84039 22.28273 22.31592 22.49615 22.52869 22.53538 22.54463 22.55378 22.58132 22.59035 22.62839 22.64022 22.64361 22.65255 22.65381 22.66722 22.66859 22.70718 22.77282 22.79432 31.53632 41.57350 41.59747 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 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.258563 -0.311542 -0.111148 -0.403424 -0.328634 -0.324829 -0.296519 -0.670487 -0.671537 0.265555 0.174790 -0.342822 0.238528 -0.343818 0.316881 -0.241323 -0.231109 -0.343134 -0.388926 -0.789640 -0.240584 -0.250518 0.223002 0.228377 0.206785 0.194172 0.204755 0.192224 0.226090 0.207509 0.209116 0.224402 0.208356 0.211460 0.226020 0.207973 0.252683 0.256263 0.225257 0.229319 0.251328 0.229407 0.210491 0.238813 0.243268 0.223080 0.222653 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 N C C C C C C C C C C C C C C C C C C C -0.258563 -0.311542 -0.111148 0.047956 0.072322 0.072150 0.137080 -0.028612 -0.026083 0.265555 0.174790 -0.090140 0.238528 -0.087555 0.316881 -0.016066 -0.001790 -0.091806 -0.159520 -0.097069 -0.017504 -0.027865 0.00000 -9.65956145e-01 1.15129517e-01 -3.61394652e-01 2.14686933e+02 1.25763440e+01 2.60461227e+02 1.01622584e+01 -5.74661906e+00 1.86578697e+02 -3.7606 -1.1517 -0.0007 -0.0005 -0.0004 4.7521 14.0692 21.6563 23.5714 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8449 21.4228 23.4514 34.0371 49.7509 67.0327 69.3042 86.0162 91.5930 128.5045 137.7792 155.5485 172.6223 178.4678 179.4651 210.1041 223.5115 245.6412 267.9039 286.6121 292.6588 307.3085 346.7281 392.4020 414.1124 435.0832 440.5571 448.6893 475.5508 494.9266 529.1366 538.6797 548.7031 563.6379 591.3674 614.3276 703.6293 713.8969 732.2640 742.1740 753.1113 762.4325 775.5254 793.8903 795.1838 804.7730 819.0765 846.5088 853.2908 863.1538 915.4062 925.1838 931.2128 966.9766 967.3250 970.5435 984.1036 990.6011 1036.3655 1042.7818 1047.1562 1062.4848 1063.6788 1075.8355 1084.5945 1093.5360 1094.7620 1110.2466 1123.3019 1161.6577 1164.5027 1165.8423 1170.1155 1185.0082 1207.2296 1223.3001 1235.7465 1249.1178 1267.7892 1281.4515 1282.0383 1290.7565 1294.7903 1330.4565 1362.7847 1367.0715 1377.6916 1384.1562 1385.9778 1387.6773 1393.3564 1400.0051 1427.5777 1434.8573 1458.6629 1459.9067 1462.7266 1469.0377 1470.9825 1476.9600 1479.7936 1481.2698 1483.5924 1486.1328 1488.9248 1492.1110 1583.7913 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