Gaussian 09 GINC-KIMIK2029 CBGUSER 000246636 EM64L-G09RevD.01 29-Jan-2018 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 396.2225999999997 0 1 AuxInfo=1/0/N:12,13,23,25,26,17,18,28,29,20,21,16,24,22,14,27,19,30,15,11,10,9,4,3,7,8,5,6,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(25,26)(27,28)/CRV:3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:46OOO1O1O1O1O1O1NNCCCC3C3C2C3C3C3C3C3C3C2CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s7s8;s1;s11;s11;;s1s3s14;s11;s14;s14;s9;s17s19;s18s19;;s16;s2s23;s22;s22;s10;s25s27;s26s27;s2s4s22;s12;s12;s12;s13;s13;s13;s17;s18;s20;s21;s24;s24;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2042.inp" -scrdir="/scratch/" chk=000246636.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 000246636 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 16 16 16 16 16 16 16 16 14 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 16 17 17 18 18 19 19 20 21 22 22 22 23 24 24 25 25 26 26 27 27 28 29 11 15 24 30 15 30 9 9 10 10 19 27 12 13 16 31 32 33 34 35 36 15 17 18 23 20 37 21 38 20 21 39 40 25 26 30 24 41 42 28 43 29 44 28 29 45 46 1.4913 1.3682 1.4645 1.3805 1.2088 1.2071 1.2191 1.2193 1.2186 1.2189 1.4875 1.4887 1.5211 1.5266 1.4562 1.1039 1.0965 1.0968 1.0979 1.0991 1.0967 1.4953 1.4036 1.4017 1.206 1.3955 1.0957 1.3963 1.0953 1.402 1.4016 1.0961 1.096 1.4039 1.4021 1.4907 1.4404 1.1144 1.1124 1.3957 1.096 1.3962 1.0955 1.4018 1.4015 1.0965 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 24 5 5 6 7 7 8 1 1 1 12 12 13 11 11 11 31 31 32 11 11 11 34 34 35 15 15 17 1 1 3 14 14 20 14 14 21 9 9 20 17 17 19 18 18 19 25 25 26 2 2 2 23 23 41 22 22 28 22 22 29 10 10 28 25 25 27 26 26 27 2 2 4 1 2 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 15 30 6 19 19 8 27 27 12 13 16 13 16 16 31 32 33 32 33 33 34 35 36 35 36 36 17 18 18 3 14 14 20 37 37 21 38 38 20 21 21 19 39 39 19 40 40 26 30 30 23 41 42 41 42 42 28 43 43 29 44 44 28 29 29 27 45 45 27 46 46 4 22 22 121.4741 117.4662 125.1131 117.4547 117.4321 125.2463 117.3982 117.3555 109.1659 100.6061 108.0708 113.8566 112.4194 111.8943 111.3473 111.5677 111.573 107.2338 107.0674 107.8144 111.2301 111.3369 111.2155 106.9637 108.0774 107.8286 117.7926 121.3406 120.866 123.6273 109.6448 126.7248 119.7617 119.7185 120.5196 119.7337 119.7375 120.5288 119.141 119.1354 121.7236 118.9345 121.0 120.0655 118.9803 120.9845 120.0352 120.8921 117.7776 121.3299 109.5669 109.5034 101.4489 112.0555 112.9234 110.8012 119.7296 119.787 120.4834 119.7016 119.8454 120.453 119.1401 119.1124 121.7474 118.9401 120.98 120.0799 118.9891 120.9734 120.0374 121.9989 109.8791 128.1112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A75 A76 A77 A78 11 16 11 16 16 23 16 23 23 24 23 24 3 8 3 8 -1 -1 -2 -2 179.398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3955 179.8522 180.0723 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 15 15 15 11 11 30 30 30 24 24 5 5 6 6 7 7 8 8 1 1 1 13 13 13 16 16 16 1 1 1 12 12 12 16 16 16 1 1 1 12 12 12 13 13 13 17 17 18 18 15 15 18 18 15 15 17 17 14 14 37 37 14 14 38 38 9 9 21 21 9 9 20 20 26 26 30 30 25 25 30 30 25 25 26 26 22 22 43 43 22 22 44 44 10 10 29 29 10 10 28 28 1 1 1 1 1 2 2 2 2 2 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 11 11 15 15 24 24 24 30 30 19 19 19 19 27 27 27 27 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 24 24 24 24 24 24 24 24 24 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 30 30 30 30 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 12 13 16 3 14 23 41 42 4 22 20 21 20 21 28 29 28 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 41 42 2 41 42 2 41 42 1 3 1 3 20 37 20 37 21 38 21 38 19 39 19 39 19 40 19 40 17 39 17 39 18 40 18 40 28 43 28 43 29 44 29 44 2 4 2 4 27 45 27 45 27 46 27 46 25 45 25 45 26 46 26 46 -59.8685 -179.9155 62.6871 2.6255 -177.9785 -89.7391 33.5365 150.6737 -3.7399 177.361 -0.0527 179.9161 179.8841 -0.1471 -0.2445 179.7839 179.714 -0.2575 67.1036 -173.1256 -52.4595 178.62 -61.6091 59.0569 -52.8064 66.9644 -172.3695 61.3922 -57.8034 -178.0839 -55.2249 -174.4205 65.299 175.9347 56.7392 -63.5414 114.0942 -7.7106 -133.3684 -125.687 112.5082 -13.1496 4.2373 -117.5675 116.7746 -173.3561 6.0164 6.9691 -173.6583 -179.8503 -0.0412 -0.174 179.6351 179.821 -0.1677 0.1562 -179.8325 0.0463 179.9824 -179.7613 0.1749 -0.0116 -179.9748 179.9771 0.0138 -179.9329 0.1303 0.0991 -179.8377 179.9154 -0.121 -0.1166 179.847 0.0344 -179.8758 179.809 -0.1012 -0.0383 -179.973 -179.8049 0.2605 174.2149 -4.5986 -6.0116 175.175 -0.0283 179.9842 179.8813 -0.1062 0.036 -179.9511 179.9703 -0.0169 -179.9435 0.0441 0.0273 -179.9851 179.9396 -0.0731 -0.0312 179.9561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 276 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 46 46 46 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= 22578 NPrTT= 118048 LenC2= 15711 LenP2D= 47498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.67D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00247 0.00412 0.00483 0.00519 0.00534 0.00670 0.00884 0.01192 0.01602 0.01603 0.01700 0.01714 0.01946 0.02052 0.02056 0.02073 0.02075 0.02083 0.02087 0.02098 0.02099 0.02100 0.02103 0.02106 0.02113 0.02114 0.02115 0.02944 0.02955 0.03135 0.03531 0.03859 0.04726 0.05681 0.05688 0.05787 0.05850 0.05892 0.06126 0.06145 0.07277 0.09079 0.09655 0.09715 0.10398 0.12363 0.14059 0.15197 0.15922 0.15948 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16012 0.16016 0.16074 0.16258 0.16983 0.18599 0.20284 0.21677 0.21981 0.22009 0.22993 0.23266 0.23385 0.24004 0.24545 0.24856 0.24988 0.25000 0.25000 0.25001 0.25002 0.25007 0.25026 0.25053 0.25153 0.26845 0.27701 0.29621 0.30053 0.31966 0.32232 0.32371 0.33104 0.33249 0.33632 0.33665 0.33885 0.33995 0.34034 0.34063 0.34081 0.34104 0.34127 0.34130 0.34158 0.34186 0.34212 0.34238 0.34809 0.35462 0.36802 0.37849 0.39579 0.41455 0.41480 0.41859 0.41881 0.45174 0.45219 0.45309 0.45646 0.45661 0.46306 0.46454 0.47458 0.49084 0.52163 0.68507 0.95739 0.95825 0.95949 0.99323 1.00925 1.02239 RFO step: Lambda=-4.89544249D-08. 1 2 3 0.00185821 0.00000180 0.00000000 0.00000101 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.89604 2.63491 2.84203 2.64693 2.36981 2.36785 2.43843 2.43870 2.43789 2.43837 2.81251 2.81388 2.91913 2.91614 2.78549 2.07832 2.08624 2.08615 2.08443 2.08221 2.08442 2.83472 2.68205 2.68175 2.32937 2.65758 2.06793 2.65989 2.06451 2.66894 2.66835 2.06501 2.06515 2.68217 2.68188 2.82717 2.76224 2.08898 2.08253 2.65772 2.06791 2.65973 2.06465 2.66882 2.66827 2.06503 2.06508 2.08312 2.02205 2.16800 2.05756 2.05762 2.16893 2.05717 2.05708 1.90403 1.78388 1.91673 1.95511 1.96684 1.92831 1.93983 1.90725 1.91024 1.89857 1.91260 1.89476 1.91156 1.93084 1.91664 1.90343 1.90223 1.89882 2.05318 2.13235 2.09766 2.17465 1.94225 2.16628 2.09970 2.07025 2.11324 2.09625 2.08212 2.10481 2.07358 2.07318 2.13642 2.06686 2.12973 2.08660 2.06948 2.12797 2.08573 2.09943 2.05416 2.12959 1.95034 1.89347 1.81184 1.93071 1.94848 1.92519 2.09857 2.07203 2.11259 2.09499 2.08268 2.10551 2.07354 2.07237 2.13728 2.06661 2.12958 2.08700 2.06948 2.12801 2.08569 2.15616 1.94726 2.17971 3.20324 3.19549 3.12961 3.14221 -1.15549 3.05531 1.00811 0.03048 -3.11205 -1.63594 0.49721 2.54487 -0.04241 3.10921 -0.00118 3.14000 3.13975 -0.00226 -0.00337 3.13830 3.13799 -0.00353 1.17621 -3.01150 -0.93874 3.13829 -1.04941 1.02335 -0.95750 1.13798 -3.07245 1.05435 -1.04430 -3.14050 -0.98154 -3.08019 1.10680 3.09322 0.99457 -1.10163 1.94187 -0.17646 -2.31835 -2.19973 1.96512 -0.17677 -0.01000 -2.12833 2.01296 -3.13506 0.00560 0.00685 -3.13567 3.14085 -0.00190 -0.00106 3.13938 -3.14010 0.00344 0.00181 -3.13782 -0.00066 3.14071 -3.14107 0.00030 -0.00083 -3.14127 3.13878 -0.00166 -3.14034 0.00147 0.00168 -3.13970 3.14109 -0.00163 -0.00093 3.13953 0.00095 -3.13966 3.13976 -0.00084 -0.00035 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0.00004 -0.00038 -0.00039 -0.00043 0.00019 0.00012 -0.00051 -0.00058 -0.00057 0.00013 0.00009 0.00015 0.00016 0.00018 0.00019 -0.00001 -0.00002 0.00010 0.00009 0.00010 0.00015 0.00017 0.00011 0.00015 0.00017 0.00019 0.00024 0.00026 0.00004 0.00007 0.00007 0.00012 0.00015 0.00014 0.00003 0.00006 0.00005 0.00078 0.00087 0.00096 0.00060 0.00069 0.00077 0.00077 0.00086 0.00094 0.00049 0.00042 0.00056 0.00049 0.00006 0.00003 0.00000 -0.00004 -0.00009 -0.00009 -0.00002 -0.00002 0.00002 0.00004 0.00005 0.00007 0.00003 0.00004 0.00003 0.00004 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00013 0.00009 0.00015 0.00011 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00015 -0.00001 -0.00010 0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00008 -0.00008 -0.00005 0.00002 -0.00011 0.00007 0.00000 0.00000 0.00001 0.00005 0.00001 -0.00001 0.00001 0.00004 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00005 0.00005 0.00002 0.00001 0.00001 0.00002 -0.00006 0.00004 -0.00002 -0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00005 0.00005 0.00001 0.00001 -0.00008 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00011 0.00007 -0.00006 0.00002 0.00002 0.00006 -0.00004 0.00010 -0.00008 0.00003 -0.00004 0.00004 -0.00004 -0.00005 0.00006 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00004 -0.00006 0.00005 0.00000 -0.00005 0.00003 0.00001 -0.00004 0.00003 -0.00003 0.00000 0.00012 0.00000 0.00009 -0.00013 -0.00001 -0.00006 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00003 -0.00006 0.00004 0.00001 -0.00004 0.00004 -0.00001 -0.00003 -0.00002 -0.00003 0.00006 -0.00023 -0.00018 -0.00017 0.00006 -0.00027 -0.00028 -0.00036 0.00012 0.00022 0.00127 0.00118 0.00116 0.00024 -0.00026 0.00016 0.00016 0.00018 0.00019 -0.00007 -0.00007 0.00007 0.00007 0.00010 0.00017 0.00023 0.00012 0.00019 0.00026 0.00023 0.00030 0.00037 0.00004 0.00010 0.00008 0.00013 0.00018 0.00016 0.00004 0.00010 0.00007 0.00099 0.00111 0.00123 0.00078 0.00090 0.00102 0.00099 0.00111 0.00124 0.00036 0.00046 0.00042 0.00051 0.00005 0.00003 0.00000 -0.00002 -0.00007 -0.00006 -0.00002 0.00000 0.00001 0.00003 0.00003 0.00005 0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00006 0.00004 -0.00002 -0.00001 -0.00007 -0.00005 0.00026 -0.00025 0.00030 -0.00021 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00002 2.89589 2.63491 2.84193 2.64694 2.36980 2.36781 2.43842 2.43868 2.43787 2.43835 2.81243 2.81380 2.91907 2.91616 2.78537 2.07839 2.08625 2.08615 2.08444 2.08226 2.08444 2.83471 2.68205 2.68179 2.32938 2.65755 2.06793 2.65988 2.06450 2.66898 2.66839 2.06503 2.06516 2.68218 2.68190 2.82711 2.76228 2.08896 2.08249 2.65770 2.06791 2.65972 2.06465 2.66887 2.66833 2.06504 2.06509 2.08305 2.02202 2.16799 2.05757 2.05762 2.16893 2.05719 2.05707 1.90392 1.78395 1.91667 1.95513 1.96686 1.92837 1.93979 1.90735 1.91016 1.89859 1.91255 1.89481 1.91152 1.93079 1.91669 1.90343 1.90225 1.89883 2.05318 2.13235 2.09766 2.17458 1.94227 2.16633 2.09969 2.07024 2.11326 2.09625 2.08211 2.10483 2.07360 2.07322 2.13636 2.06691 2.12973 2.08655 2.06951 2.12798 2.08569 2.09946 2.05413 2.12959 1.95046 1.89347 1.81193 1.93058 1.94847 1.92513 2.09855 2.07204 2.11260 2.09497 2.08267 2.10555 2.07356 2.07240 2.13723 2.06665 2.12958 2.08696 2.06952 2.12800 2.08566 2.15614 1.94724 2.17977 3.20301 3.19531 3.12945 3.14227 -1.15576 3.05502 1.00776 0.03060 -3.11183 -1.63467 0.49839 2.54603 -0.04217 3.10895 -0.00102 3.14016 3.13994 -0.00207 -0.00344 3.13823 3.13806 -0.00346 1.17630 -3.01133 -0.93851 3.13842 -1.04922 1.02360 -0.95727 1.13828 -3.07208 1.05439 -1.04420 -3.14042 -0.98142 -3.08001 1.10696 3.09326 0.99466 -1.10156 1.94287 -0.17535 -2.31712 -2.19894 1.96602 -0.17574 -0.00900 -2.12722 2.01420 -3.13469 0.00606 0.00727 -3.13516 3.14090 -0.00187 -0.00106 3.13936 -3.14018 0.00339 0.00180 -3.13782 -0.00065 3.14074 -3.14103 0.00036 -0.00080 -3.14124 3.13879 -0.00165 -3.14034 0.00145 0.00168 -3.13972 3.14107 -0.00165 -0.00095 3.13952 0.00097 -3.13965 3.13982 -0.00080 -0.00037 3.14066 -3.13911 0.00192 3.10421 -0.02770 -0.04017 3.11111 -0.00084 3.14090 3.13976 -0.00168 -0.00032 -3.14135 -3.14134 0.00082 -3.14138 0.00007 0.00014 3.14158 -3.14123 -0.00018 0.00044 3.14149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000011 0.007346 0.001858 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.248017e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 16 17 17 18 18 19 19 20 21 22 22 22 23 24 24 25 25 26 26 27 27 28 29 11 15 24 30 15 30 9 9 10 10 19 27 12 13 16 31 32 33 34 35 36 15 17 18 23 20 37 21 38 20 21 39 40 25 26 30 24 41 42 28 43 29 44 28 29 45 46 1.5325 1.3943 1.5039 1.4007 1.2541 1.253 1.2904 1.2905 1.2901 1.2903 1.4883 1.489 1.5447 1.5432 1.474 1.0998 1.104 1.1039 1.103 1.1019 1.103 1.5001 1.4193 1.4191 1.2326 1.4063 1.0943 1.4076 1.0925 1.4123 1.412 1.0928 1.0928 1.4193 1.4192 1.4961 1.4617 1.1054 1.102 1.4064 1.0943 1.4075 1.0926 1.4123 1.412 1.0928 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 24 5 5 6 7 7 8 1 1 1 12 12 13 11 11 11 31 31 32 11 11 11 34 34 35 15 15 17 1 1 3 14 14 20 14 14 21 9 9 20 17 17 19 18 18 19 25 25 26 2 2 2 23 23 41 22 22 28 22 22 29 10 10 28 25 25 27 26 26 27 2 2 4 1 2 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 15 30 6 19 19 8 27 27 12 13 16 13 16 16 31 32 33 32 33 33 34 35 36 35 36 36 17 18 18 3 14 14 20 37 37 21 38 38 20 21 21 19 39 39 19 40 40 26 30 30 23 41 42 41 42 42 28 43 43 29 44 44 28 29 29 27 45 45 27 46 46 4 22 22 119.3543 115.8551 124.2175 117.8895 117.893 124.2707 117.8674 117.8619 109.0927 102.209 109.8205 112.0195 112.6916 110.4843 111.1442 109.2775 109.4484 108.7798 109.5838 108.5619 109.5241 110.6291 109.8152 109.0587 108.9896 108.7946 117.6384 122.1746 120.1871 124.598 111.283 124.119 120.3038 118.6163 121.0798 120.1064 119.2967 120.5968 118.8075 118.7846 122.4079 118.4222 122.0244 119.5533 118.5725 121.9239 119.5035 120.2886 117.6945 122.0167 111.7462 108.4878 103.8108 110.6214 111.6399 110.3051 120.239 118.7185 121.0424 120.0343 119.3287 120.6369 118.8048 118.7378 122.4574 118.4081 122.0157 119.5763 118.5725 121.926 119.5014 123.539 111.57 124.8883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A75 A76 A77 11 16 11 16 23 16 23 24 23 3 8 3 -1 -1 -2 183.5319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.0882 179.3137 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 15 15 15 11 11 30 30 30 24 24 5 5 6 6 7 7 8 8 1 1 1 13 13 13 16 16 16 1 1 1 12 12 12 16 16 16 1 1 1 12 12 12 13 13 13 17 17 18 18 15 15 18 18 15 15 17 17 14 14 37 37 14 14 38 38 9 9 21 21 9 9 20 20 26 26 30 30 25 25 30 30 25 25 26 26 22 22 43 43 22 22 44 44 10 10 29 29 10 10 28 1 1 1 1 1 2 2 2 2 2 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 11 11 11 15 15 24 24 24 30 30 19 19 19 19 27 27 27 27 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 24 24 24 24 24 24 24 24 24 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 30 30 30 30 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 12 13 16 3 14 23 41 42 4 22 20 21 20 21 28 29 28 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 41 42 2 41 42 2 41 42 1 3 1 3 20 37 20 37 21 38 21 38 19 39 19 39 19 40 19 40 17 39 17 39 18 40 18 40 28 43 28 43 29 44 29 44 2 4 2 4 27 45 27 45 27 46 27 46 25 45 25 45 26 46 26 -66.2047 175.0562 57.7607 1.7465 -178.3072 -93.7322 28.4883 145.8101 -2.4297 178.1446 -0.0676 179.9087 179.8945 -0.1292 -0.1932 179.8111 179.7937 -0.202 67.3916 -172.5461 -53.7859 179.8109 -60.1267 58.6334 -54.8609 65.2015 -176.0384 60.4097 -59.8343 -179.9374 -56.2381 -176.4821 63.4147 177.2284 56.9844 -63.1188 111.2612 -10.1104 -132.8317 -126.035 112.5933 -10.128 -0.5729 -121.9446 115.3342 -179.6255 0.3211 0.3927 -179.6608 179.9573 -0.1089 -0.0605 179.8733 -179.9146 0.1973 0.104 -179.784 -0.0376 179.9496 -179.9698 0.0174 -0.0475 -179.9814 179.839 -0.0949 -179.9285 0.084 0.0961 -179.8914 179.9711 -0.0933 -0.0535 179.882 0.0542 -179.8892 179.8952 -0.0482 -0.02 179.947 -179.854 0.113 177.8434 -1.5731 -2.3185 178.2651 -0.0482 179.9612 179.8939 -0.0968 -0.0186 -179.9861 -179.9851 0.0473 -179.9864 0.0045 0.0091 180.0 -179.9801 -0.0117 0.0243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 396.2225999999997 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0.74954 0.27390 0.87695 0.87769 0.83058 0.07995 0.08124 0.20710 1.17432 0.81417 0.74546 0.65700 0.76571 0.95887 0.90644 0.07994 0.14945 0.15303 1.17437 0.81399 0.75399 0.56728 0.90681 0.83454 0.87936 0.11834 0.19478 0.08817 1.17437 0.81397 0.75378 0.57513 0.88609 0.82121 0.91298 0.03039 0.15216 0.18416 1.17440 0.81394 0.77256 0.35240 0.80002 0.87919 0.89828 0.00221 0.03631 -0.08492 1.17436 0.81402 0.75411 0.56352 0.89044 0.82042 0.91577 0.08724 0.15639 0.18126 1.17436 0.81402 0.75417 0.55589 0.91502 0.83749 0.87420 0.13988 0.19258 0.09473 1.17451 0.81383 0.80678 0.18321 0.90748 0.78344 0.80495 0.08887 0.13924 0.09217 0.50396 0.21638 0.51073 0.25557 0.51096 0.25593 0.51054 0.25267 0.50958 0.24742 0.51084 0.26414 0.50856 0.21456 0.50861 0.21086 0.50561 0.20595 0.50579 0.20734 0.49781 0.23517 0.50425 0.24458 0.50841 0.21268 0.50826 0.20668 0.50519 0.20511 0.50544 0.20669 -0.5425 2.7784 -4.3625 5.2005 -247.3965 -163.6609 -180.5588 17.0797 -0.3769 2.7125 -50.1911 33.5445 16.6466 17.0797 -0.3769 2.7125 141.7287 17.4925 -221.9198 -13.6831 38.4738 -408.7045 -50.8388 7.2815 -71.8201 53.6359 -33696.4747 -1929.0289 -3554.2350 1166.4848 323.4956 76.4022 473.0526 150.3481 555.6777 -4740.3042 -6017.3024 -834.6469 427.6207 -14.5942 146.1854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2225999999997 AuxInfo=1/0/N:12,13,23,25,26,17,18,28,29,20,21,16,24,22,14,27,19,30,15,11,10,9,4,3,7,8,5,6,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(25,26)(27,28)/CRV:3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:46OOO1O1O1O1O1O1NNCCCC3C3C2C3C3C3C3C3C3C2CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s7s8;s1;s11;s11;;s1s3s14;s11;s14;s14;s9;s17s19;s18s19;;s16;s2s23;s22;s22;s10;s25s27;s26s27;s2s4s22;s12;s12;s12;s13;s13;s13;s17;s18;s20;s21;s24;s24;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.775486 0.000000 2.345751 5.911516 0.000000 5.841016 2.339099 5.994788 0.000000 7.333361 11.611174 7.047117 10.349188 0.000000 6.943522 11.499470 7.401836 10.231862 2.281067 0.000000 11.614859 7.336841 12.594816 7.058029 16.389011 15.627741 0.000000 11.502696 6.944429 12.480746 7.406962 17.108663 16.377699 2.281218 0.000000 6.455747 10.944550 6.540631 9.726790 1.290364 1.290504 15.550284 16.234453 0.000000 10.947262 6.458776 11.897501 6.549024 16.176228 15.463902 1.290075 1.290330 15.327429 0.000000 1.532519 4.941999 2.873950 5.596541 8.833086 8.470582 11.042824 10.658382 7.982992 10.241074 0.000000 2.506696 5.904083 3.080044 6.867271 9.360962 9.159403 12.302558 11.725894 8.595600 11.418431 1.544736 0.000000 2.393782 5.253184 4.332891 5.920043 9.538657 8.816682 10.442920 10.013136 8.543763 9.653628 1.543154 2.560270 0.000000 2.390140 7.242737 2.435813 6.688243 5.018446 5.017669 12.978529 13.183179 4.283068 12.465286 3.834967 4.445160 4.744813 0.000000 1.394336 6.136084 1.254052 6.002745 6.476701 6.497115 12.333697 12.318097 5.782234 11.698158 2.527407 3.095458 3.723954 1.500067 0.000000 2.460336 3.564024 2.950703 4.359229 9.278171 9.102228 10.128439 9.755804 8.523673 9.304769 1.474017 2.513108 2.479127 4.358350 2.996270 0.000000 3.692680 7.998054 2.870254 7.298885 4.179685 4.803523 13.882301 14.171594 3.780226 13.404777 5.016934 5.449081 6.081173 1.419279 2.497961 5.346927 0.000000 2.763612 7.819107 3.710991 7.114382 4.805977 4.180508 12.896687 13.203716 3.782172 12.461262 4.290235 5.067641 4.763141 1.419122 2.555633 5.009057 2.460440 0.000000 5.002190 9.603262 5.080846 8.550501 2.382601 2.382762 14.565336 15.106325 1.488316 14.252091 6.521987 7.135845 7.162277 2.794753 4.294018 7.060253 2.421407 2.424077 0.000000 4.840913 9.167679 4.276162 8.223128 2.774167 3.652785 14.657939 15.111436 2.497113 14.277528 6.265626 6.741585 7.181621 2.450795 3.800852 6.647319 1.406331 2.842489 1.412341 0.000000 4.171154 9.011910 4.883656 8.059605 3.652134 2.773656 13.723395 14.203223 2.496551 13.391219 5.697042 6.435422 6.099178 2.449289 3.838810 6.377510 2.838824 1.407551 1.412028 2.475106 0.000000 7.227485 2.396036 7.783057 2.439824 12.532730 12.162706 5.017309 5.015863 11.791812 4.282177 6.592614 7.795994 6.473417 8.590914 7.740025 5.418734 9.408066 8.865108 10.592883 10.388817 9.897737 0.000000 3.550217 2.455072 3.583299 3.453205 9.851705 9.800900 9.414029 9.050541 9.173546 8.575899 2.705349 3.607832 3.521796 5.131640 3.847631 1.232649 5.950972 5.857908 7.739472 7.236557 7.160373 4.522053 0.000000 4.922088 1.503940 4.611688 2.766626 10.644339 10.736802 8.787730 8.447174 10.060542 7.947728 4.166841 4.977748 4.898411 6.215607 5.036286 2.693390 6.848389 6.999845 8.677729 8.087265 8.217424 3.784918 1.461712 0.000000 7.982808 3.698705 8.627354 2.881697 12.658911 12.204079 4.179821 4.803469 11.918686 3.780803 7.552284 8.869901 7.351269 9.127512 8.470649 6.461765 9.905485 9.265290 10.838580 10.742767 10.152803 1.419344 5.638794 4.952758 0.000000 7.812031 2.765675 8.450713 3.710670 13.652279 13.228497 4.805958 4.179459 12.870681 3.782355 6.937209 7.988505 6.682939 9.444025 8.451358 5.815809 10.342473 9.727009 11.615437 11.405093 10.847660 1.419188 4.959557 4.267820 2.461808 0.000000 9.600766 5.005001 10.451543 5.087625 14.870250 14.256417 2.382724 2.382868 14.050499 1.489042 8.908813 10.100701 8.438138 11.083884 10.292368 7.907392 11.992451 11.155702 12.935994 12.896748 12.118817 2.793135 7.136278 6.482812 2.421242 2.423972 0.000000 9.160145 4.845905 9.950096 4.287455 13.873743 13.295604 2.774235 3.652836 13.093284 2.497658 8.672302 9.977797 8.299919 10.394882 9.746340 7.651265 11.225043 10.439047 12.051663 12.034453 11.301335 2.450121 6.872198 6.209567 1.406406 2.843418 1.412280 0.000000 9.010766 4.173009 9.796678 4.886144 14.790882 14.246863 3.651791 2.772666 13.970286 2.496546 8.139042 9.198554 7.710374 10.675510 9.729564 7.110895 11.614839 10.853151 12.758786 12.632697 11.932880 2.448386 6.323507 5.675164 2.839517 1.407468 1.411989 2.475607 0.000000 6.108285 1.400696 6.403198 1.253014 11.338101 11.139353 6.472272 6.490883 10.659695 5.777436 5.553842 6.740900 5.729688 7.334932 6.455491 4.265815 8.068041 7.760129 9.416637 9.094751 8.821958 1.496073 3.272775 2.461933 2.495303 2.550223 4.288477 3.797251 3.833139 0.000000 2.823881 6.054636 2.469340 6.963571 9.074299 9.142347 12.824368 12.288292 8.440676 11.944766 2.195772 1.099802 3.519105 4.272398 2.887992 2.756143 5.031703 5.164394 6.976625 6.378351 6.484212 8.117379 3.672717 4.912028 9.206985 8.385864 10.574661 10.392628 9.668604 6.931161 0.000000 3.462170 5.769225 4.005637 7.076869 10.459577 10.228360 12.102280 11.330382 9.686668 11.137717 2.175097 1.103993 2.799370 5.519254 4.132446 2.808248 6.518396 6.110949 8.225297 7.828499 7.490838 7.694593 3.719984 4.978642 8.865879 7.692468 9.866617 9.896328 8.854204 6.755642 1.791682 0.000000 2.687938 6.902902 3.579806 7.743597 9.167066 8.837116 13.028223 12.473951 8.353643 12.171831 2.177266 1.103943 2.790038 4.457727 3.350099 3.451446 5.504139 4.890045 6.948759 6.684208 6.185132 8.672710 4.617985 6.025464 9.685230 8.869232 10.892078 10.760205 10.027725 7.662536 1.800601 1.792600 0.000000 2.604934 6.355457 4.713278 6.931888 9.382805 8.518885 11.295128 10.877458 8.336067 10.536556 2.176173 2.771575 1.103031 4.785142 3.958377 3.427599 6.157328 4.608869 7.010435 7.158234 5.871100 7.512175 4.551988 5.961100 8.328011 7.712933 9.374511 9.235222 8.681025 6.797836 3.786168 3.107376 2.545065 0.000000 2.615662 4.971223 4.663988 5.301915 9.333498 8.492702 9.651133 9.405578 8.297172 8.949815 2.189413 3.516359 1.101858 4.746841 3.923854 2.721597 6.103202 4.590710 6.970957 7.104890 5.849080 5.849957 3.556360 4.808038 6.576320 6.189064 7.745195 7.503534 7.164064 5.189631 4.360353 3.819591 3.783948 1.795691 0.000000 3.384073 5.046947 5.046656 6.101231 10.620949 9.919044 10.127838 9.474032 9.640394 9.243521 2.179910 2.833487 1.103029 5.767765 4.630066 2.758035 7.062675 5.859147 8.249078 8.215681 7.201273 6.279251 3.604966 4.862110 7.271063 6.256288 8.080116 8.123970 7.224058 5.683030 3.834320 2.623119 3.182746 1.795873 1.792735 0.000000 4.030689 7.821883 2.520967 7.262691 4.858463 5.785079 14.073114 14.283672 4.675950 13.544223 5.131121 5.397165 6.387604 2.167846 2.664822 5.280905 1.094301 3.441466 3.425981 2.182698 3.932754 9.417463 5.765738 6.548208 10.002608 10.323244 12.096816 11.363037 11.648165 8.004961 4.782327 6.412765 5.585394 6.569406 6.506772 7.276947 0.000000 2.400181 7.506636 4.021915 6.939958 5.781091 4.849711 12.317974 12.552822 4.670404 11.859509 3.812135 4.711391 3.968831 2.173649 2.770690 4.674336 3.444609 1.092494 3.423218 3.934823 2.177187 8.447443 5.607107 6.834677 8.863461 9.219170 10.601425 9.963228 10.282533 7.458241 5.037928 5.676305 4.481018 3.729893 3.736480 5.070886 4.332165 0.000000 5.829520 9.878207 4.959184 8.874106 2.427391 3.972813 15.430016 15.931773 2.691816 15.071694 7.200200 7.594773 8.197678 3.454103 4.688097 7.493599 2.191287 3.934779 2.170550 1.092758 3.453246 11.129052 7.998827 8.743116 11.460850 12.182989 13.677246 12.774466 13.430004 9.798626 7.122904 8.670793 7.566102 8.200478 8.139763 9.210235 2.550736 5.027223 0.000000 4.839096 9.624368 5.860482 8.607688 3.971077 2.425511 13.843348 14.394504 2.690174 13.572552 6.319593 7.115014 6.483124 3.452573 4.742438 7.071559 3.931175 2.191411 2.169792 3.453008 1.092833 10.315782 7.878364 8.953657 10.476944 11.256528 12.368991 11.542540 12.258279 9.352026 7.288991 8.132228 6.782692 6.154832 6.145717 7.579325 5.025288 2.541538 4.335120 0.000000 5.114398 2.130307 4.531164 2.357591 10.082099 10.313488 8.981520 8.891450 9.584633 8.261826 4.668914 5.550819 5.515496 5.992520 4.988871 3.240190 6.450179 6.830526 8.261623 7.610606 7.938138 4.000403 2.120558 1.105440 4.947425 4.769763 6.777104 6.293695 6.154327 2.538265 5.358498 5.727447 6.560798 6.537896 5.320947 5.656320 6.111070 6.808793 8.182595 8.711044 0.000000 5.584043 2.065814 5.009593 3.705825 11.373143 11.584353 9.317493 8.776286 10.846594 8.396265 4.677948 5.186425 5.495565 6.901497 5.628620 3.256026 7.455035 7.795767 9.442046 8.747126 9.041772 4.418801 2.130526 1.102028 5.674861 4.652243 6.972735 6.851793 6.027300 3.258815 5.007309 5.030404 6.281345 6.534248 5.577692 5.322067 7.027697 7.661635 9.347448 9.826764 1.811618 0.000000 7.801288 4.038422 8.361305 2.538124 11.895800 11.489711 4.858179 5.784803 11.199981 4.676178 7.573381 8.953184 7.475575 8.679341 8.169813 6.501172 9.366666 8.798616 10.191127 10.108433 9.582090 2.169017 5.708017 5.054854 1.094292 3.443173 3.425605 2.182364 3.933454 2.665577 9.227209 9.080615 9.744090 8.422637 6.642966 7.554108 9.490946 8.485448 10.781004 9.903692 4.827421 5.878318 0.000000 7.501228 2.399693 8.049121 4.016615 13.703126 13.345476 5.781264 4.848926 12.931250 4.670837 6.465828 7.359509 6.283979 9.266690 8.145582 5.332009 10.174811 9.645488 11.609734 11.324023 10.848995 2.174117 4.474648 3.812353 3.445897 1.092566 3.423446 3.935819 2.177597 2.765628 7.738757 6.957091 8.274365 7.327902 5.960590 5.744633 10.088326 9.137315 12.105163 11.318057 4.513682 4.008477 4.333916 0.000000 9.871594 5.834899 10.698271 4.973016 14.144919 13.513340 2.427840 3.973257 13.372527 2.692539 9.500963 10.860862 9.097790 10.964660 10.434749 8.524513 11.761529 10.926963 12.421477 12.473815 11.686310 3.453593 7.779713 7.138011 2.191270 3.935708 2.170749 1.092765 3.453735 4.685294 11.278886 10.836456 11.607639 9.989828 8.233108 8.989810 11.950306 10.468194 13.192182 11.862373 7.122204 7.824838 2.550057 5.028224 0.000000 9.628712 4.840054 10.448345 5.861471 15.688982 15.116748 3.970140 2.423827 14.846347 2.689533 8.636229 9.581624 8.139624 11.428008 10.408230 7.662366 12.407562 11.612883 13.602936 13.470827 12.739203 3.451897 6.917888 6.311896 3.931811 2.191323 2.169702 3.453270 1.092793 4.736884 10.089428 9.122815 10.396671 9.078701 7.686091 7.526004 12.422706 10.996448 14.287839 13.060188 6.906493 6.530243 5.025930 2.542161 4.335307 0.000000 0.2426978 0.0432722 0.0397469 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= 293 294 295 295 295 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 22578 NPrTT= 118048 LenC2= 15417 LenP2D= 46504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.10D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 287 287 287 288 288 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1480.19844653001 -1480.17643223475 0.022014295261 -1475.45515494449 4.721277290254 -1480.48137025689 -5.026215312400 -1480.86507343019 -0.383703173291 -1480.92390672148 -0.058833291297 -1480.95305478188 -0.029148060402 -1480.95628265608 -0.003227874194 -1480.95809254723 -0.001809891154 -1480.95824595536 -0.000153408128 -1480.95842807760 -0.000182122239 -1480.95851990165 -0.000091824053 -1480.95861379507 -0.000093893417 -1480.95864399967 -0.000030204601 -1480.95872978499 -0.000085785321 -1480.95871336810 0.000016416896 -1480.95873414178 -0.000020773683 -1480.95873597233 -0.000001830555 -1480.95873681006 -0.000000837730 -1480.95873689293 -0.000000082864 -1480.95873689800 -0.000000005075 -1480.95873689814 -0.000000000135 -1480.95873689825 -0.000000000114 -1480.95873689831 -0.000000000063 -1480.95873690 24 1.476297989263e+03 -8.582452533580e+03 3.065247894350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13427955e-01 1.09311314e+00 -1.71634164e+00 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 8 8 8 8 8 8 8 8 7 7 6 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 0.002637894 0.008887778 0.020970652 -0.018058746 0.009286186 -0.008377894 0.000103354 -0.027116704 -0.063543013 0.045346349 -0.041011075 0.034662524 0.067591465 -0.058303601 -0.036829482 -0.007885971 0.030324201 0.091224783 -0.018823236 -0.044487590 0.083960116 -0.056423312 0.063011430 -0.046827163 -0.049734214 0.023327333 -0.045283909 0.062810584 -0.015451334 -0.031016497 0.001288979 0.002914981 0.003864441 0.005712414 0.002853548 -0.017027665 -0.008045153 0.007588743 0.005369542 -0.006312173 0.001160157 -0.010775404 0.008893763 0.012505327 0.049322237 0.021762364 0.028918442 0.005994185 0.002079289 -0.004206841 -0.008348573 -0.006210713 0.006871103 0.007644865 -0.004677439 0.002137879 -0.004518920 0.010973999 -0.008736226 -0.003243698 0.000852188 0.002862417 0.013489970 0.011467587 -0.005340033 -0.000622603 -0.018266360 -0.026795792 -0.010644058 -0.004074716 -0.012716389 -0.013767506 0.004393198 -0.006093372 0.006151559 -0.000866499 0.006924335 -0.010199464 0.005936688 -0.001619429 -0.002847412 -0.004820077 -0.005671769 0.012759306 -0.009724475 0.008755162 -0.004826418 -0.040367866 0.030495652 -0.021337045 -0.002299557 0.000317165 0.002098307 -0.005458436 0.002429208 0.000435418 0.002264514 0.003656608 0.004971051 0.004396028 0.001733564 -0.002243458 -0.000959278 -0.003681821 0.000416598 -0.003669274 0.001631419 -0.002896531 -0.001244032 0.001020097 0.000705925 0.001691187 -0.001562073 -0.001251065 -0.000826383 0.001179022 0.001938886 0.001181092 -0.001304237 -0.001542370 -0.000690799 0.005117957 -0.002213847 0.008170610 -0.001459438 0.003347885 0.000204079 0.000939101 -0.001490549 -0.000066281 -0.001446797 0.002290549 -0.000725039 0.001647391 -0.001945377 0.000472404 -0.001491686 0.002001123 0.091224783 0.022421859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1480.99881075861 -1480.99890636436 -0.000095605744 -1480.99890691514 -0.000000550790 -1480.99890673702 0.000000178120 -1480.99890714373 -0.000000406705 -1480.99890715014 -0.000000006410 -1480.99890715146 -0.000000001325 -1480.99890715189 -0.000000000423 -1480.99890715193 -0.000000000044 -1480.99890715 9 1.474268112291e+03 -8.480448098443e+03 3.015662076792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-18.811228 -18.788373 -18.781504 -14.224928 -14.221623 -10.058152 -10.052839 -10.021483 -10.002181 -9.995982 -9.992070 -9.967301 -9.962497 -9.955741 -9.955464 -9.953482 -9.952455 -9.952004 -9.951676 -9.949352 -9.948095 -9.939754 -9.937667 -9.916793 -9.912640 -1.124024 -1.120612 -1.034117 -1.025885 -0.968992 -0.965510 -0.958341 -0.952038 -0.837018 -0.833018 -0.779156 -0.769020 -0.757184 -0.735323 -0.724791 -0.721123 -0.685316 -0.673481 -0.660533 -0.653635 -0.605543 -0.596970 -0.590968 -0.584554 -0.566647 -0.547764 -0.539940 -0.518261 -0.515511 -0.494942 -0.491814 -0.482566 -0.479208 -0.474614 -0.469527 -0.464646 -0.448958 -0.446068 -0.439826 -0.437864 -0.434282 -0.428155 -0.423096 -0.422361 -0.419929 -0.419660 -0.416389 -0.409514 -0.405783 -0.382530 -0.381858 -0.379407 -0.369291 -0.363807 -0.363194 -0.352927 -0.351605 -0.344429 -0.341451 -0.336881 -0.328535 -0.291801 -0.284217 -0.283527 -0.280113 -0.277458 -0.274201 -0.272018 -0.270019 -0.268121 -0.267956 -0.266804 -0.260373 -0.257544 -0.251882 -0.248938 -0.243831 -0.157273 -0.153607 -0.102589 -0.098028 -0.081562 -0.077639 -0.049128 -0.032718 -0.021224 -0.017442 0.040383 0.043462 0.054713 0.060848 0.067084 0.073607 0.076482 0.078366 0.089464 0.092301 0.097664 0.110792 0.117862 0.121141 0.124870 0.125328 0.127321 0.130365 0.132648 0.137133 0.140966 0.141563 0.144595 0.147427 0.158924 0.162454 0.164123 0.166412 0.171129 0.176419 0.177318 0.180866 0.189824 0.193261 0.195344 0.197864 0.204076 0.215445 0.223400 0.228992 0.235446 0.241219 0.243720 0.248877 0.251170 0.255941 0.262601 0.271464 0.277957 0.283240 0.289618 0.295209 0.297101 0.298595 0.300435 0.301463 0.303230 0.305762 0.310710 0.317765 0.319916 0.324047 0.328255 0.329162 0.333471 0.337352 0.349054 0.351325 0.355462 0.356760 0.361159 0.363874 0.365556 0.369321 0.372998 0.377793 0.383745 0.386903 0.392484 0.397581 0.401060 0.409772 0.412626 0.428395 0.445932 0.448365 0.458121 0.461162 0.465409 0.474227 0.484906 0.490006 0.497189 0.510606 0.513660 0.525596 0.530397 0.532845 0.534599 0.540322 0.547803 0.552881 0.565091 0.581861 0.585389 0.591148 0.594749 0.604256 0.610385 0.627249 0.629856 0.638006 0.659258 0.661952 0.662294 0.665384 0.672826 0.673993 0.683645 0.696123 0.710522 0.722696 0.730274 0.737895 0.741190 0.751338 0.789441 0.805128 0.809387 0.817461 0.819670 0.837407 0.856943 0.864758 0.874324 0.877632 0.882361 0.887227 0.894934 0.907601 0.909730 0.918406 0.919060 0.924959 0.932914 0.939634 0.945639 0.965914 1.009161 1.017409 1.021310 1.027980 1.036288 1.050657 1.057005 1.066053 1.070263 1.084539 1.115774 1.116772 1.137623 1.152649 1.180087 1.183405 1.201473 1.213073 1.234767 1.245073 1.259575 1.274660 1.286607 1.324570 1.341368 1.362794 1.369430 1.432980 1.438734 1.529801 1.533452 1.647830 1.699850 1.729125 1.732555 1.736523 1.790839 22.221096 22.232580 22.346313 22.446855 22.454275 22.517382 22.532143 22.536127 22.539840 22.552538 22.570247 22.606652 22.612666 22.617557 22.638694 22.680691 22.685124 22.732396 22.737953 22.850489 31.327176 31.330690 41.434320 41.438012 41.485037 41.526381 41.530429 41.539752 41.543016 41.546241 29.115554 29.115042 29.116644 29.116861 29.116599 29.116931 29.116923 29.116668 22.046796 22.046805 15.956064 15.956075 15.961627 15.958777 15.954819 15.954812 15.953672 15.953424 15.953993 15.954200 15.954244 15.954292 15.954027 15.954180 15.954190 15.954208 15.946502 15.956478 15.955421 15.955619 2.500085 2.499676 2.482077 2.475060 2.820278 2.820278 2.806295 2.781888 1.578823 1.579292 1.642546 1.791993 1.815291 1.721918 1.658699 1.648217 1.883055 1.936578 1.857224 1.368727 1.764327 1.535066 1.622473 2.071399 1.837017 1.652901 1.513616 1.702671 1.769383 2.098945 2.131323 1.708269 1.709348 1.427592 1.878440 1.959425 1.677519 1.663483 1.897703 1.694993 1.620661 1.404604 1.635035 1.803610 1.358472 1.786871 1.238777 1.430840 1.383736 1.639211 1.569456 1.392217 1.135274 1.235352 1.252903 1.329562 1.601136 1.455207 1.234786 1.954418 2.041334 2.264227 2.216720 2.281633 2.318501 1.465547 1.496219 1.423311 2.385924 1.696120 1.436794 2.370130 1.616649 2.121086 2.589619 2.570212 2.272568 2.359067 2.367342 2.193389 2.177893 1.425156 1.424637 1.908358 1.780076 2.096629 2.086618 2.557772 2.543592 2.380341 1.725312 1.284716 1.920857 1.984942 2.028505 1.773626 1.861307 1.239190 1.551488 1.589238 1.701719 1.443628 1.940386 1.386732 1.840102 1.767031 1.896667 1.781806 1.682542 1.542616 1.041847 1.511851 1.965533 1.662575 1.640092 1.450437 1.227336 1.429616 1.867841 1.734835 1.895564 1.812096 1.967934 2.154184 1.988586 2.034917 1.423400 1.303664 1.971275 2.050752 1.659244 1.550227 1.520430 1.526127 1.674234 1.489846 1.585874 1.815614 1.642205 1.355095 1.670711 1.351439 1.408295 1.538142 1.641821 1.274081 1.916199 1.797356 1.487120 1.828028 2.028888 1.873423 1.570952 1.834446 1.646829 1.769463 1.727373 1.726860 2.179418 1.977969 2.209038 2.120483 1.976579 1.910990 1.800232 2.049240 2.313487 2.005168 2.094694 2.003680 1.782691 2.033420 2.116905 1.914495 1.673897 1.736349 2.186849 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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 1.13243 0.85920 0.94925 0.92368 1.07944 1.12905 1.19594 0.30812 0.32263 0.40485 1.13243 0.85923 0.95230 0.90871 1.10722 1.22464 1.07288 0.33759 0.42744 0.25136 1.13254 0.85913 0.97568 0.86274 1.18393 1.13714 1.05251 0.41263 0.38586 0.23812 1.13254 0.85914 0.97703 0.85927 1.14031 1.03730 1.19488 0.31158 0.31731 0.40208 1.13277 0.85881 0.99234 0.93109 1.06628 0.94531 1.27223 0.32564 0.26463 0.41067 1.13277 0.85881 0.99228 0.93071 1.23415 1.12536 0.92457 0.41658 0.36229 0.22327 1.13277 0.85881 0.99255 0.93119 1.29948 1.06376 0.92019 0.42794 0.33826 0.23291 1.13277 0.85881 0.99244 0.93080 1.12181 0.97116 1.19081 0.33244 0.28876 0.37960 1.15967 0.83046 0.89549 0.64593 0.98160 0.95671 0.96872 0.22203 0.17803 0.13350 1.15967 0.83046 0.89551 0.64580 0.99321 0.95364 0.96030 0.19442 0.19444 0.14444 1.17455 0.81385 0.75509 0.49538 0.76033 0.85954 0.87185 0.03571 0.02018 0.00017 1.17423 0.81430 0.72613 0.70934 0.92178 0.91974 0.87863 0.19572 0.20443 0.16090 1.17424 0.81426 0.72773 0.70946 0.92460 0.89387 0.89739 0.19830 0.18522 0.17956 1.17438 0.81384 0.75627 0.49980 0.84693 0.85770 0.89342 0.04988 0.00228 -0.12634 1.17459 0.81385 0.80438 0.23687 0.81838 0.77170 0.86494 0.09238 0.10849 0.09116 1.17449 0.81373 0.75019 0.33056 0.86070 0.88298 0.80622 0.08536 0.07554 0.16740 1.17440 0.81399 0.75464 0.57698 0.83641 0.83607 0.93412 0.09428 0.12622 0.17236 1.17439 0.81398 0.75408 0.58187 0.86073 0.86134 0.88484 0.14747 0.19588 0.03420 1.17443 0.81398 0.77257 0.35941 0.81067 0.88133 0.86986 0.03887 -0.00664 -0.10326 1.17438 0.81403 0.75529 0.56629 0.87002 0.86633 0.87958 0.16875 0.18695 0.06864 1.17438 0.81404 0.75539 0.55936 0.84065 0.83463 0.94023 0.11671 0.13096 0.17779 1.17437 0.81388 0.75767 0.48247 0.87082 0.84635 0.88350 -0.03632 0.02112 -0.05328 1.17447 0.81377 0.74979 0.31119 0.87530 0.85818 0.81976 0.08088 0.08524 0.20720 1.17436 0.81417 0.74557 0.66534 0.74593 0.95666 0.91166 0.07494 0.14076 0.15352 1.17440 0.81400 0.75509 0.57479 0.90613 0.83403 0.86599 0.11912 0.18908 0.08475 1.17440 0.81399 0.75419 0.58223 0.87970 0.82235 0.90463 0.03413 0.15649 0.18555 1.17444 0.81398 0.77281 0.36015 0.79337 0.88229 0.88534 -0.02589 0.02555 -0.07066 1.17438 0.81403 0.75534 0.56794 0.88367 0.82195 0.91025 0.08610 0.15651 0.17990 1.17438 0.81404 0.75541 0.56049 0.91498 0.83840 0.86230 0.14302 0.18601 0.09468 1.17460 0.81385 0.80610 0.22584 0.89121 0.77285 0.78823 0.08204 0.13584 0.09813 0.50622 0.21948 0.50768 0.26494 0.50826 0.26277 0.50855 0.25968 0.50818 0.24708 0.50776 0.26821 0.50802 0.21089 0.50995 0.21086 0.50574 0.20271 0.50589 0.20424 0.49982 0.22611 0.50743 0.23716 0.50796 0.20888 0.50966 0.20718 0.50552 0.20150 0.50572 0.20343 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 O O O O O O O O N N C 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 -0.304599 -0.273798 -0.240268 -0.231440 -0.199757 -0.200788 -0.197864 -0.199409 0.027867 0.028118 0.213356 -0.705207 -0.704623 0.231845 0.223253 0.052819 -0.319466 -0.308780 0.388775 -0.350266 -0.344143 0.239399 0.024217 -0.382905 -0.317371 -0.307660 0.388630 -0.350061 -0.343692 0.211310 0.274301 0.227377 0.228964 0.231771 0.244739 0.224033 0.281091 0.279183 0.291548 0.289863 0.274073 0.255410 0.283161 0.283162 0.292984 0.290851 0.00000 -1.69892438e-01 1.34759552e+00 -1.93686744e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4318 3.4252 -4.9230 6.0129 -257.1000 -163.0921 -182.2128 17.2536 1.2683 2.8051 -56.2984 37.7095 18.5888 17.2536 1.2683 2.8051 145.1761 34.8201 -238.3186 -11.0972 69.1701 -458.9494 -46.2487 14.4954 -76.9343 55.9334 -36324.6713 -2100.9401 -3651.9134 1028.1636 408.3209 -7.1324 529.6736 146.1296 614.6739 -5006.3406 -6470.8066 -882.4659 524.2988 -42.0912 117.4914 0 -1480.9989072 8.35E-9 1.965E-5 -41.8564478,28.0361053,13.8203426,12.8276141,0.942961,2.0855193 C01 [X(C20H16N2O8)] -0.1698924 1.3475955 -1.9368674 @ -0.000023617 0.000014694 -0.000035662 0.000028013 0.000006184 0.000006816 -0.000013798 0.000003117 0.000006787 -0.000008553 0.000039228 -0.000001147 -0.000007693 0.000014051 0.000010227 0.000000666 -0.000010127 -0.000016559 -0.000002319 0.000008987 -0.000016403 0.000009706 -0.000017295 0.000008467 -0.000006071 0.000006165 -0.000008940 0.000015421 0.000009283 0.000004708 0.000004451 -0.000039701 0.000014246 -0.000027955 0.000010103 0.000026787 -0.000005330 0.000014610 -0.000020223 -0.000007758 -0.000004540 -0.000016427 0.000009438 -0.000003660 -0.000012553 0.000049063 0.000047524 0.000009020 0.000016503 -0.000012472 -0.000002212 -0.000000523 0.000015314 0.000030544 0.000053254 -0.000023451 0.000049254 -0.000033707 0.000011528 -0.000029263 -0.000026881 0.000017907 -0.000016460 0.000023229 0.000017431 -0.000002338 0.000016329 -0.000017563 -0.000009126 -0.000072438 0.000004424 0.000003742 -0.000000636 -0.000006150 0.000018679 -0.000015590 0.000020885 -0.000015051 -0.000069542 0.000012349 0.000033659 0.000038224 -0.000012545 -0.000013821 0.000030472 -0.000005701 -0.000020378 -0.000017549 -0.000076723 -0.000004493 0.000014197 -0.000022048 -0.000014540 -0.000000003 0.000001535 -0.000006144 0.000003588 -0.000009291 0.000005494 0.000008160 0.000001568 -0.000002693 -0.000003253 -0.000012850 0.000013989 -0.000006694 0.000003912 -0.000000826 -0.000001579 0.000000483 0.000001764 0.000003105 -0.000003490 -0.000004455 0.000005845 -0.000003360 0.000001368 0.000002990 0.000000658 0.000003647 -0.000000281 0.000007930 0.000001021 0.000023504 -0.000010907 0.000009020 -0.000000271 0.000000757 0.000002175 0.000002530 -0.000002775 0.000002513 -0.000003079 0.000001471 0.000005882 -0.000003569 0.000002552 -0.000000094 396.2225999999997 AuxInfo=1/0/N:12,13,23,25,26,17,18,28,29,20,21,16,24,22,14,27,19,30,15,11,10,9,4,3,7,8,5,6,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(25,26)(27,28)/CRV:3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:46OOO1O1O1O1O1O1NNCCCC3C3C2C3C3C3C3C3C3C2CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s7s8;s1;s11;s11;;s1s3s14;s11;s14;s14;s9;s17s19;s18s19;;s16;s2s23;s22;s22;s10;s25s27;s26s27;s2s4s22;s12;s12;s12;s13;s13;s13;s17;s18;s20;s21;s24;s24;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000246636 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H16N2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.2225999999997 0 1 AuxInfo=1/0/N:12,13,23,25,26,17,18,28,29,20,21,16,24,22,14,27,19,30,15,11,10,9,4,3,7,8,5,6,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(25,26)(27,28)/CRV:3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:46OOO1O1O1O1O1O1NNCCCC3C3C2C3C3C3C3C3C3C2CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s7s8;s1;s11;s11;;s1s3s14;s11;s14;s14;s9;s17s19;s18s19;;s16;s2s23;s22;s22;s10;s25s27;s26s27;s2s4s22;s12;s12;s12;s13;s13;s13;s17;s18;s20;s21;s24;s24;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3068.inp" -scrdir="/scratch/" chk=000246636-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 000246636 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 16 16 16 16 16 16 16 16 14 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000148 0.000045 0.084249 0.025482 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.097924e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2509.5189581701 332 784 332 107 107 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 46 46 46 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 0 396.2225999999997 AuxInfo=1/0/N:12,13,23,25,26,17,18,28,29,20,21,16,24,22,14,27,19,30,15,11,10,9,4,3,7,8,5,6,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(25,26)(27,28)/CRV:3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:46OOO1O1O1O1O1O1NNCCCC3C3C2C3C3C3C3C3C3C2CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s7s8;s1;s11;s11;;s1s3s14;s11;s14;s14;s9;s17s19;s18s19;;s16;s2s23;s22;s22;s10;s25s27;s26s27;s2s4s22;s12;s12;s12;s13;s13;s13;s17;s18;s20;s21;s24;s24;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.775486 0.000000 2.345751 5.911516 0.000000 5.841016 2.339099 5.994789 0.000000 7.333361 11.611173 7.047117 10.349188 0.000000 6.943522 11.499470 7.401836 10.231862 2.281067 0.000000 11.614858 7.336841 12.594815 7.058028 16.389011 15.627741 0.000000 11.502696 6.944429 12.480747 7.406962 17.108663 16.377699 2.281218 0.000000 6.455747 10.944549 6.540631 9.726790 1.290363 1.290505 15.550284 16.234453 0.000000 10.947262 6.458776 11.897501 6.549024 16.176228 15.463902 1.290074 1.290330 15.327429 0.000000 1.532519 4.941999 2.873951 5.596542 8.833086 8.470583 11.042823 10.658381 7.982993 10.241074 0.000000 2.506696 5.904083 3.080044 6.867272 9.360962 9.159403 12.302558 11.725895 8.595600 11.418432 1.544736 0.000000 2.393782 5.253184 4.332891 5.920044 9.538657 8.816682 10.442920 10.013136 8.543764 9.653628 1.543154 2.560270 0.000000 2.390140 7.242737 2.435813 6.688243 5.018446 5.017669 12.978529 13.183180 4.283068 12.465286 3.834967 4.445159 4.744813 0.000000 1.394336 6.136084 1.254052 6.002746 6.476700 6.497115 12.333697 12.318098 5.782233 11.698158 2.527407 3.095458 3.723954 1.500067 0.000000 2.460336 3.564023 2.950703 4.359229 9.278171 9.102228 10.128438 9.755804 8.523673 9.304768 1.474018 2.513109 2.479127 4.358350 2.996271 0.000000 3.692680 7.998054 2.870254 7.298885 4.179686 4.803524 13.882301 14.171594 3.780227 13.404777 5.016934 5.449081 6.081173 1.419279 2.497961 5.346927 0.000000 2.763613 7.819106 3.710991 7.114382 4.805977 4.180508 12.896686 13.203716 3.782173 12.461261 4.290236 5.067642 4.763141 1.419122 2.555633 5.009057 2.460441 0.000000 5.002190 9.603261 5.080846 8.550501 2.382601 2.382762 14.565336 15.106325 1.488316 14.252091 6.521987 7.135844 7.162276 2.794752 4.294017 7.060252 2.421408 2.424077 0.000000 4.840913 9.167678 4.276162 8.223128 2.774166 3.652784 14.657939 15.111436 2.497112 14.277527 6.265626 6.741585 7.181621 2.450795 3.800851 6.647319 1.406331 2.842489 1.412340 0.000000 4.171154 9.011909 4.883656 8.059606 3.652134 2.773656 13.723395 14.203224 2.496552 13.391219 5.697042 6.435422 6.099179 2.449289 3.838809 6.377510 2.838825 1.407551 1.412027 2.475106 0.000000 7.227485 2.396036 7.783056 2.439823 12.532730 12.162706 5.017309 5.015863 11.791812 4.282177 6.592613 7.795994 6.473417 8.590914 7.740025 5.418733 9.408065 8.865107 10.592882 10.388816 9.897737 0.000000 3.550217 2.455072 3.583299 3.453205 9.851705 9.800900 9.414029 9.050542 9.173546 8.575900 2.705348 3.607832 3.521797 5.131640 3.847632 1.232649 5.950971 5.857908 7.739472 7.236556 7.160373 4.522053 0.000000 4.922089 1.503939 4.611689 2.766626 10.644339 10.736802 8.787729 8.447174 10.060542 7.947728 4.166841 4.977748 4.898412 6.215607 5.036286 2.693389 6.848389 6.999845 8.677729 8.087265 8.217424 3.784918 1.461712 0.000000 7.982808 3.698705 8.627354 2.881697 12.658911 12.204079 4.179821 4.803469 11.918686 3.780803 7.552284 8.869901 7.351269 9.127512 8.470650 6.461764 9.905485 9.265290 10.838580 10.742767 10.152803 1.419343 5.638794 4.952758 0.000000 7.812032 2.765675 8.450713 3.710670 13.652280 13.228497 4.805957 4.179459 12.870681 3.782355 6.937209 7.988506 6.682940 9.444026 8.451359 5.815809 10.342473 9.727009 11.615437 11.405093 10.847660 1.419188 4.959557 4.267820 2.461807 0.000000 9.600766 5.005001 10.451543 5.087625 14.870250 14.256417 2.382723 2.382868 14.050499 1.489042 8.908813 10.100702 8.438138 11.083885 10.292369 7.907392 11.992451 11.155701 12.935994 12.896748 12.118818 2.793135 7.136279 6.482812 2.421242 2.423972 0.000000 9.160146 4.845905 9.950097 4.287455 13.873743 13.295604 2.774235 3.652836 13.093284 2.497658 8.672302 9.977798 8.299920 10.394883 9.746340 7.651264 11.225043 10.439046 12.051663 12.034453 11.301335 2.450122 6.872198 6.209568 1.406407 2.843418 1.412280 0.000000 9.010766 4.173010 9.796678 4.886145 14.790882 14.246863 3.651791 2.772666 13.970286 2.496546 8.139042 9.198555 7.710375 10.675511 9.729565 7.110894 11.614839 10.853151 12.758786 12.632697 11.932880 2.448387 6.323508 5.675165 2.839517 1.407468 1.411989 2.475607 0.000000 6.108285 1.400697 6.403199 1.253014 11.338102 11.139353 6.472271 6.490883 10.659695 5.777436 5.553843 6.740901 5.729689 7.334933 6.455492 4.265815 8.068041 7.760129 9.416637 9.094751 8.821959 1.496072 3.272776 2.461933 2.495303 2.550223 4.288477 3.797251 3.833139 0.000000 2.823881 6.054635 2.469340 6.963572 9.074299 9.142347 12.824368 12.288292 8.440676 11.944766 2.195772 1.099801 3.519105 4.272398 2.887993 2.756144 5.031703 5.164394 6.976625 6.378351 6.484212 8.117379 3.672717 4.912028 9.206985 8.385864 10.574662 10.392629 9.668604 6.931162 0.000000 3.462170 5.769225 4.005638 7.076870 10.459577 10.228359 12.102280 11.330383 9.686668 11.137718 2.175097 1.103993 2.799369 5.519253 4.132446 2.808249 6.518395 6.110949 8.225296 7.828499 7.490838 7.694592 3.719984 4.978642 8.865879 7.692469 9.866617 9.896328 8.854204 6.755643 1.791682 0.000000 2.687939 6.902902 3.579807 7.743598 9.167066 8.837117 13.028223 12.473952 8.353644 12.171831 2.177267 1.103944 2.790038 4.457727 3.350099 3.451447 5.504139 4.890045 6.948758 6.684208 6.185132 8.672710 4.617985 6.025464 9.685230 8.869232 10.892078 10.760206 10.027725 7.662537 1.800601 1.792600 0.000000 2.604934 6.355456 4.713278 6.931888 9.382805 8.518885 11.295127 10.877458 8.336067 10.536556 2.176173 2.771576 1.103031 4.785142 3.958377 3.427599 6.157328 4.608869 7.010434 7.158233 5.871100 7.512174 4.551988 5.961099 8.328010 7.712933 9.374511 9.235221 8.681025 6.797836 3.786168 3.107376 2.545065 0.000000 2.615662 4.971222 4.663989 5.301915 9.333498 8.492702 9.651133 9.405578 8.297171 8.949815 2.189413 3.516360 1.101859 4.746841 3.923854 2.721597 6.103201 4.590710 6.970956 7.104890 5.849080 5.849957 3.556360 4.808038 6.576320 6.189064 7.745195 7.503534 7.164064 5.189631 4.360353 3.819591 3.783948 1.795691 0.000000 3.384073 5.046947 5.046657 6.101231 10.620949 9.919043 10.127838 9.474032 9.640394 9.243521 2.179909 2.833488 1.103029 5.767765 4.630067 2.758035 7.062675 5.859147 8.249078 8.215681 7.201273 6.279250 3.604966 4.862110 7.271062 6.256289 8.080116 8.123970 7.224058 5.683031 3.834320 2.623120 3.182746 1.795872 1.792735 0.000000 4.030689 7.821883 2.520967 7.262691 4.858463 5.785079 14.073114 14.283672 4.675950 13.544223 5.131121 5.397164 6.387603 2.167846 2.664822 5.280905 1.094301 3.441467 3.425981 2.182699 3.932755 9.417463 5.765737 6.548208 10.002608 10.323244 12.096816 11.363038 11.648165 8.004961 4.782326 6.412764 5.585393 6.569405 6.506771 7.276947 0.000000 2.400182 7.506636 4.021916 6.939959 5.781091 4.849711 12.317974 12.552822 4.670404 11.859509 3.812136 4.711392 3.968832 2.173650 2.770691 4.674336 3.444609 1.092494 3.423217 3.934823 2.177187 8.447443 5.607107 6.834677 8.863462 9.219170 10.601426 9.963228 10.282533 7.458242 5.037929 5.676305 4.481019 3.729894 3.736481 5.070887 4.332165 0.000000 5.829519 9.878206 4.959183 8.874106 2.427392 3.972814 15.430016 15.931773 2.691816 15.071693 7.200201 7.594772 8.197678 3.454103 4.688096 7.493598 2.191287 3.934779 2.170550 1.092758 3.453246 11.129051 7.998826 8.743116 11.460850 12.182989 13.677246 12.774466 13.430004 9.798626 7.122904 8.670792 7.566102 8.200478 8.139762 9.210235 2.550736 5.027223 0.000000 4.839097 9.624367 5.860483 8.607688 3.971077 2.425511 13.843348 14.394504 2.690175 13.572552 6.319594 7.115014 6.483125 3.452573 4.742439 7.071560 3.931175 2.191411 2.169792 3.453007 1.092833 10.315782 7.878364 8.953657 10.476945 11.256529 12.368992 11.542540 12.258280 9.352026 7.288992 8.132228 6.782693 6.154832 6.145717 7.579325 5.025288 2.541538 4.335121 0.000000 5.114398 2.130307 4.531164 2.357592 10.082098 10.313488 8.981520 8.891450 9.584632 8.261826 4.668913 5.550819 5.515496 5.992520 4.988871 3.240189 6.450179 6.830526 8.261622 7.610606 7.938138 4.000403 2.120557 1.105440 4.947426 4.769763 6.777105 6.293696 6.154328 2.538266 5.358497 5.727447 6.560798 6.537895 5.320947 5.656319 6.111069 6.808794 8.182595 8.711044 0.000000 5.584043 2.065815 5.009592 3.705826 11.373143 11.584353 9.317493 8.776287 10.846594 8.396265 4.677947 5.186425 5.495565 6.901497 5.628620 3.256026 7.455034 7.795767 9.442046 8.747126 9.041772 4.418802 2.130526 1.102028 5.674861 4.652244 6.972736 6.851794 6.027301 3.258816 5.007309 5.030404 6.281345 6.534248 5.577692 5.322067 7.027697 7.661635 9.347447 9.826764 1.811618 0.000000 7.801288 4.038422 8.361305 2.538124 11.895800 11.489710 4.858179 5.784804 11.199981 4.676179 7.573381 8.953185 7.475576 8.679341 8.169813 6.501171 9.366666 8.798616 10.191127 10.108433 9.582090 2.169018 5.708017 5.054854 1.094293 3.443173 3.425605 2.182365 3.933455 2.665577 9.227209 9.080615 9.744090 8.422636 6.642966 7.554108 9.490946 8.485448 10.781003 9.903692 4.827422 5.878319 0.000000 7.501227 2.399694 8.049121 4.016615 13.703126 13.345476 5.781264 4.848926 12.931250 4.670838 6.465828 7.359509 6.283979 9.266690 8.145583 5.332008 10.174811 9.645487 11.609734 11.324023 10.848995 2.174117 4.474649 3.812353 3.445897 1.092567 3.423447 3.935820 2.177597 2.765628 7.738757 6.957091 8.274365 7.327901 5.960590 5.744632 10.088326 9.137316 12.105163 11.318057 4.513682 4.008478 4.333917 0.000000 9.871595 5.834899 10.698271 4.973016 14.144920 13.513340 2.427840 3.973257 13.372527 2.692539 9.500964 10.860863 9.097791 10.964660 10.434749 8.524512 11.761529 10.926963 12.421477 12.473815 11.686311 3.453594 7.779713 7.138011 2.191270 3.935708 2.170749 1.092765 3.453736 4.685294 11.278887 10.836456 11.607640 9.989828 8.233108 8.989810 11.950307 10.468195 13.192182 11.862373 7.122204 7.824839 2.550058 5.028225 0.000000 9.628713 4.840055 10.448345 5.861471 15.688982 15.116748 3.970139 2.423826 14.846347 2.689533 8.636229 9.581625 8.139625 11.428008 10.408231 7.662365 12.407562 11.612883 13.602936 13.470827 12.739203 3.451897 6.917889 6.311897 3.931811 2.191323 2.169701 3.453270 1.092792 4.736883 10.089429 9.122815 10.396671 9.078701 7.686092 7.526004 12.422706 10.996449 14.287839 13.060188 6.906494 6.530244 5.025931 2.542161 4.335307 0.000000 C20H16N2O8 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 0 396.2225999999997 AuxInfo=1/0/N:12,13,23,25,26,17,18,28,29,20,21,16,24,22,14,27,19,30,15,11,10,9,4,3,7,8,5,6,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(25,26)(27,28)/CRV:3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:46OOO1O1O1O1O1O1NNCCCC3C3C2C3C3C3C3C3C3C2CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s7s8;s1;s11;s11;;s1s3s14;s11;s14;s14;s9;s17s19;s18s19;;s16;s2s23;s22;s22;s10;s25s27;s26s27;s2s4s22;s12;s12;s12;s13;s13;s13;s17;s18;s20;s21;s24;s24;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2426978 0.0432722 0.0397469 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= 22578 NPrTT= 118048 LenC2= 15417 LenP2D= 46504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.10D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 287 287 288 288 289 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1480.19725462036 -1480.18186837672 0.015386243637 -1475.43203458899 4.749833787736 -1480.45297104273 -5.020936453744 -1480.86829268720 -0.415321644472 -1480.91724701677 -0.048954329564 -1480.95606003989 -0.038813023125 -1480.99251636540 -0.036456325511 -1480.99815733255 -0.005640967143 -1480.99839254901 -0.000235216462 -1480.99852702460 -0.000134475593 -1480.99858367820 -0.000056653598 -1480.99861145367 -0.000027775467 -1480.99865896455 -0.000047510880 -1480.99870413648 -0.000045171933 -1480.99871562765 -0.000011491173 -1480.99881847309 -0.000102845438 -1480.99882081492 -0.000002341828 -1480.99881789904 0.000002915883 -1480.99882144939 -0.000003550350 -1480.99882324907 -0.000001799677 -1480.99882330919 -0.000000060124 -1480.99882331248 -0.000000003286 -1480.99882331255 -0.000000000074 -1480.99882331273 -0.000000000181 -1480.99882331269 0.000000000039 -1480.99882331 26 1.474268503697e+03 -8.480448679023e+03 3.015662393844e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353842 IEndB= 353842 NGot= 939524096 MDV= 939297451 LenX= 939297451 LenY= 939186786 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 540000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 7.33D+02 1.48D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 8.94D+02 8.32D+00. 138 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 2.45D+00 1.41D-01. 138 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 2.60D-03 4.60D-03. 122 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 5.96D-07 5.88D-05. 30 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 3.99D-11 7.73D-07. 3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 8.38D-15 8.04D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 707 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.259 -30.890 266.977 -39.675 -9.303 208.415 590.173 -97.087 579.840 -110.473 -39.451 483.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6333.300S 2018-01-29T18:21:33.000+01:00 -18.83475 -18.82690 -18.81462 -18.81455 -18.81127 -18.81122 -18.78837 -18.78151 -14.22492 -14.22162 -10.05814 -10.05284 -10.02148 -10.00218 -9.99598 -9.99207 -9.96729 -9.96249 -9.95573 -9.95546 -9.95348 -9.95245 -9.95200 -9.95167 -9.94935 -9.94809 -9.93976 -9.93768 -9.91679 -9.91264 -1.12402 -1.12061 -1.03411 -1.02588 -0.96899 -0.96551 -0.95834 -0.95204 -0.83700 -0.83301 -0.77915 -0.76902 -0.75718 -0.73532 -0.72479 -0.72113 -0.68531 -0.67348 -0.66053 -0.65363 -0.60554 -0.59697 -0.59097 -0.58455 -0.56665 -0.54776 -0.53993 -0.51825 -0.51550 -0.49494 -0.49182 -0.48256 -0.47921 -0.47462 -0.46952 -0.46465 -0.44896 -0.44606 -0.43983 -0.43786 -0.43428 -0.42816 -0.42310 -0.42236 -0.41993 -0.41966 -0.41639 -0.40951 -0.40578 -0.38253 -0.38186 -0.37941 -0.36929 -0.36381 -0.36319 -0.35293 -0.35160 -0.34443 -0.34145 -0.33688 -0.32854 -0.29180 -0.28421 -0.28352 -0.28011 -0.27746 -0.27420 -0.27202 -0.27001 -0.26812 -0.26796 -0.26680 -0.26038 -0.25754 -0.25188 -0.24894 -0.24383 -0.15727 -0.15361 -0.10259 -0.09803 -0.08156 -0.07764 -0.04912 -0.03272 -0.02122 -0.01744 0.04040 0.04348 0.05472 0.06085 0.06710 0.07361 0.07648 0.07836 0.08947 0.09231 0.09767 0.11079 0.11787 0.12115 0.12488 0.12534 0.12733 0.13038 0.13266 0.13715 0.14098 0.14157 0.14460 0.14742 0.15894 0.16247 0.16413 0.16641 0.17112 0.17642 0.17731 0.18089 0.18984 0.19327 0.19536 0.19787 0.20408 0.21547 0.22341 0.22901 0.23546 0.24124 0.24373 0.24891 0.25117 0.25596 0.26262 0.27148 0.27799 0.28325 0.28962 0.29524 0.29709 0.29860 0.30043 0.30147 0.30322 0.30576 0.31073 0.31777 0.31992 0.32408 0.32827 0.32915 0.33349 0.33735 0.34906 0.35136 0.35546 0.35677 0.36118 0.36389 0.36556 0.36933 0.37300 0.37780 0.38374 0.38690 0.39249 0.39759 0.40106 0.40977 0.41260 0.42841 0.44596 0.44837 0.45813 0.46113 0.46538 0.47427 0.48490 0.49003 0.49721 0.51064 0.51366 0.52562 0.53040 0.53289 0.53459 0.54033 0.54778 0.55282 0.56510 0.58187 0.58539 0.59116 0.59477 0.60428 0.61039 0.62723 0.62982 0.63798 0.65926 0.66195 0.66229 0.66540 0.67283 0.67401 0.68365 0.69611 0.71055 0.72269 0.73030 0.73792 0.74123 0.75137 0.78943 0.80511 0.80939 0.81747 0.81967 0.83743 0.85696 0.86478 0.87431 0.87762 0.88237 0.88725 0.89494 0.90762 0.90975 0.91841 0.91907 0.92492 0.93292 0.93966 0.94564 0.96588 1.00915 1.01742 1.02133 1.02799 1.03628 1.05061 1.05699 1.06602 1.07022 1.08453 1.11577 1.11677 1.13762 1.15266 1.18008 1.18342 1.20147 1.21311 1.23477 1.24508 1.25955 1.27468 1.28660 1.32458 1.34134 1.36279 1.36942 1.43298 1.43872 1.52980 1.53347 1.64782 1.69983 1.72913 1.73258 1.73654 1.79087 22.22110 22.23258 22.34631 22.44686 22.45428 22.51738 22.53215 22.53613 22.53985 22.55254 22.57024 22.60665 22.61267 22.61756 22.63869 22.68070 22.68513 22.73240 22.73796 22.85049 31.32718 31.33069 41.43433 41.43802 41.48504 41.52638 41.53043 41.53976 41.54302 41.54624 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 O O O O O O O O N N C 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 -0.304607 -0.273809 -0.240246 -0.231502 -0.199788 -0.200830 -0.197886 -0.199441 0.027893 0.028128 0.213419 -0.705141 -0.704744 0.231900 0.223332 0.052714 -0.319529 -0.308802 0.388915 -0.350449 -0.344101 0.239505 0.024187 -0.382987 -0.317411 -0.307686 0.388639 -0.350067 -0.343709 0.211415 0.274314 0.227378 0.228968 0.231781 0.244757 0.224036 0.281094 0.279209 0.291591 0.289845 0.274081 0.255437 0.283172 0.283186 0.292987 0.290848 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C -0.304607 -0.273809 -0.240246 -0.231502 -0.199788 -0.200830 -0.197886 -0.199441 0.027893 0.028128 0.213419 0.025520 -0.004170 0.231900 0.223332 0.052714 -0.038435 -0.029593 0.388915 -0.058858 -0.054255 0.239505 0.024187 0.146531 -0.034239 -0.024499 0.388639 -0.057079 -0.052861 0.211415 0.00000 -1.29585493e-01 2.35638337e+00 1.64293590e-01 3.64258684e+02 -3.08899699e+01 2.66976680e+02 -3.96754606e+01 -9.30308463e+00 2.08414640e+02 -5.9023 -3.6926 -0.6941 -0.0002 0.0005 0.0008 3.7824 9.0057 12.8635 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.0818 8.8345 12.7811 21.6964 24.9597 42.8396 49.9084 64.2771 66.0909 79.0799 80.9317 91.9241 107.6627 116.4366 131.4556 174.6680 191.5690 203.5880 207.7116 229.8337 246.1901 253.2960 254.9382 263.3749 275.7404 291.2186 307.7152 321.1029 344.6127 367.4046 405.3448 409.7313 409.7833 422.1066 457.0184 458.2179 484.4990 486.8566 509.8121 516.5279 533.0916 552.4659 561.9202 622.9700 623.3313 648.8555 652.4258 663.0768 675.6607 684.4394 685.9617 691.7224 748.9657 764.6250 764.7791 768.8132 776.1415 796.5939 819.8920 863.2404 865.6437 866.2231 888.1572 890.1977 914.2755 933.0790 991.4265 1003.4484 1003.7205 1005.1173 1005.7398 1009.2179 1011.5152 1012.4985 1040.9664 1051.4278 1077.2333 1089.5175 1089.5394 1108.5234 1109.7688 1132.0389 1175.7487 1177.1263 1190.0701 1212.3556 1215.7985 1236.9252 1239.8655 1248.4635 1273.8074 1292.1999 1293.9598 1344.0630 1367.9626 1368.9265 1374.5202 1393.4740 1404.7051 1404.8305 1414.1256 1415.0786 1434.7820 1451.1399 1464.7270 1468.8840 1473.3410 1474.7321 1489.4222 1590.1060 1592.1455 1608.6018 1609.5901 1620.5864 1630.2956 2278.6464 3001.6378 3005.0883 3020.6316 3093.8515 3096.5557 3110.0011 3117.0555 3132.4701 3164.3814 3165.7964 3176.5338 3177.2493 3188.2376 3188.7974 3194.2807 3194.6988 8.6135 7.1073 6.2045 7.3497 6.8454 9.9991 7.6896 6.8432 6.1661 6.3988 6.5088 7.9676 5.0082 5.7771 4.6455 6.1264 5.4810 1.0734 6.9705 6.1983 2.9384 1.4916 5.2298 6.9203 5.8424 7.0789 3.1582 4.4519 3.3041 4.1570 5.4446 2.8862 2.8825 6.6237 4.1684 4.2231 9.3322 9.0693 6.5507 6.3824 5.5226 5.5384 5.1516 7.1118 7.1264 5.9305 6.1787 5.9514 7.2375 4.5802 3.9818 5.6267 6.5674 5.1013 5.1477 4.7248 9.7020 8.2407 7.5578 1.2471 1.2815 6.9774 1.6717 1.6682 2.7438 1.4982 2.1532 1.3473 3.4001 3.0728 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