Gaussian 09 GINC-KIMIK2073 CBGUSER 000296500 EM64L-G09RevD.01 22-Apr-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 388.24519999999967 0 1 AuxInfo=1/0/N:29,30,27,28,19,20,25,26,13,14,17,18,11,12,9,10,23,24,21,22,15,16,7,8,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:52OOOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;;s9s11;s10s12;s5s8s9;s6s7s10;s11;s12;s11;s12;s1s17;s2s18;s3s21;s4s22;s19s23;s20s24;s1;s2;s3;s4;s13;s14;s7;s8;s17;s18;s19;s20;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30031.inp" -scrdir="/scratch/" chk=000296500.chk nprocshared=4 mem=3GB #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 000296500 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 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 17 17 18 18 19 19 20 20 21 22 23 24 25 26 27 27 27 28 28 28 29 29 29 30 30 30 21 27 22 28 23 29 24 30 15 16 9 16 33 10 15 34 13 15 14 16 13 17 19 14 18 20 31 32 21 35 22 36 25 37 26 38 23 24 25 26 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.373 1.4505 1.3867 1.4555 1.3841 1.4486 1.389 1.4557 1.2172 1.2171 1.4196 1.404 1.0288 1.4188 1.4057 1.0277 1.3496 1.5034 1.3492 1.5052 1.4681 1.4061 1.3988 1.4683 1.4036 1.4055 1.1012 1.1014 1.3985 1.0908 1.3989 1.0905 1.4012 1.0891 1.3956 1.09 1.4259 1.4138 1.3941 1.4001 1.0876 1.0903 1.0962 1.0951 1.095 1.096 1.0954 1.0936 1.0977 1.0938 1.0938 1.0958 1.0952 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 21 22 23 24 9 9 16 10 10 15 7 7 13 8 8 14 13 13 17 14 14 18 9 9 11 10 10 12 5 5 8 6 6 7 11 11 21 12 12 22 11 11 25 12 12 26 1 1 17 2 2 18 3 3 21 4 4 22 19 19 23 20 20 24 1 1 1 41 41 42 2 2 2 44 44 45 3 3 3 47 47 48 4 4 4 50 50 51 1 2 3 4 7 7 7 8 8 8 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 27 28 29 30 16 33 33 15 34 34 13 15 15 14 16 16 17 19 19 18 20 20 11 31 31 12 32 32 8 9 9 7 10 10 21 35 35 22 36 36 25 37 37 26 38 38 17 23 23 18 24 24 21 25 25 22 26 26 23 39 39 24 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 118.303 114.3717 117.3655 113.7574 124.5542 117.5842 117.8609 124.5392 117.6636 117.7959 123.5678 117.5553 118.8705 123.5486 117.5133 118.9332 120.4213 119.5429 120.0268 120.5373 119.2732 120.1862 125.7049 119.1644 115.1289 125.6845 119.1952 115.1192 118.402 123.8081 117.7897 118.6578 123.5545 117.7874 119.9935 121.1246 118.8655 119.5032 121.3306 119.1541 120.3933 120.2191 119.3866 120.4042 119.891 119.7045 112.6585 127.6437 119.6976 116.2981 123.3763 120.1622 115.1336 125.0749 119.7915 122.9065 116.9178 120.0325 120.0933 119.0238 120.8828 119.6975 121.1532 119.1492 101.7048 110.0619 110.0547 111.7371 111.7671 111.1371 111.0503 102.0984 108.9335 111.7426 111.338 111.2981 101.5721 110.4097 110.4243 110.9659 110.9767 112.0299 110.7372 102.1458 109.1805 111.7402 111.3155 111.3491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 21 21 21 28 28 22 22 22 29 29 23 23 23 30 30 24 24 24 16 16 33 33 9 9 33 33 15 15 34 34 10 10 34 34 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 17 17 19 19 13 13 19 19 13 13 17 17 18 18 20 20 14 14 20 20 14 14 18 18 11 11 35 35 12 12 36 36 11 11 37 37 12 12 38 38 1 1 17 17 2 2 18 18 3 3 21 21 4 4 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 21 21 27 27 27 22 22 28 28 28 23 23 29 29 29 24 24 30 30 30 9 9 9 9 16 16 16 16 10 10 10 10 15 15 15 15 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 19 19 19 19 14 14 14 14 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 17 23 41 42 43 18 24 44 45 46 21 25 47 48 49 22 26 50 51 52 13 15 13 15 6 10 6 10 14 16 14 16 5 9 5 9 11 31 11 31 5 8 5 8 12 32 12 32 6 7 6 7 9 31 9 31 21 35 21 35 25 37 25 37 10 32 10 32 22 36 22 36 26 38 26 38 1 23 1 23 2 24 2 24 23 39 23 39 24 40 24 40 3 25 3 25 4 26 4 26 19 39 19 39 20 40 20 40 -179.8871 -0.0602 179.9604 61.3857 -61.4335 -122.3924 62.2564 -52.664 -171.9022 70.3068 179.4784 -0.4839 -179.8307 62.4014 -62.0441 66.7146 -117.6408 -54.8655 -173.9835 68.0383 -177.4145 3.5226 2.9031 -176.1598 -179.337 0.8454 0.3446 -179.473 -176.8601 3.9573 3.5745 -175.6082 -179.7576 0.4074 -0.1927 179.9723 1.3072 -178.1784 -179.6415 0.873 176.0264 -4.1483 -3.082 176.7433 1.415 -178.1764 -179.4133 0.9953 175.6387 -4.5533 -3.5829 176.225 57.3659 -123.1303 -123.7302 55.7736 179.2326 0.7204 0.334 -178.1782 -179.6111 0.7533 -0.7028 179.6616 58.1428 -122.2511 -122.5214 57.0847 178.9887 0.2646 -0.341 -179.0651 -178.5467 1.2477 0.7915 -179.4141 -179.9311 0.2266 -1.3854 178.7723 -176.2331 -0.7228 2.5189 178.0293 0.5022 -179.605 -179.8592 0.0336 -0.1633 179.7023 -179.9581 -0.0924 -0.2063 179.7582 179.6099 -0.4256 -7.9554 176.5306 176.8652 1.3513 -179.9768 0.1324 0.0625 -179.8284 -176.6777 3.4539 -0.9012 179.2305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 312 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 52 52 52 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= 25200 NPrTT= 129982 LenC2= 17508 LenP2D= 53039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 4.90D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00460 0.00521 0.00593 0.00775 0.00956 0.01058 0.01161 0.01173 0.01222 0.01543 0.01558 0.01685 0.01694 0.01735 0.01784 0.01813 0.01836 0.01902 0.01951 0.01967 0.01985 0.01993 0.02014 0.02046 0.02059 0.02069 0.02090 0.02093 0.02108 0.02117 0.02126 0.02150 0.02181 0.02278 0.02459 0.03063 0.03153 0.03602 0.03910 0.04784 0.09947 0.10044 0.10055 0.10089 0.10593 0.10622 0.10665 0.10715 0.14493 0.15221 0.15756 0.15874 0.15926 0.15964 0.15971 0.15990 0.15992 0.15998 0.15998 0.16000 0.16003 0.16010 0.16025 0.16086 0.16104 0.16141 0.16172 0.16236 0.16335 0.17052 0.21454 0.22348 0.22489 0.22784 0.23258 0.23429 0.23540 0.23644 0.23867 0.24221 0.24278 0.24655 0.24666 0.24963 0.24983 0.24998 0.25065 0.25213 0.25491 0.26489 0.30086 0.31105 0.31391 0.31774 0.32709 0.33268 0.33521 0.33589 0.33898 0.33946 0.34072 0.34122 0.34196 0.34215 0.34226 0.34321 0.34382 0.34412 0.34434 0.34507 0.34770 0.34812 0.34833 0.34905 0.34978 0.35009 0.35311 0.37498 0.38027 0.38485 0.38584 0.38938 0.39962 0.41169 0.41867 0.41942 0.42497 0.42943 0.43057 0.43164 0.43504 0.44410 0.44529 0.44837 0.45263 0.45959 0.45964 0.46300 0.47055 0.47497 0.48397 0.50152 0.52158 0.53460 0.57077 0.61552 0.69206 0.83879 0.96694 RFO step: Lambda=-8.35799798D-08. 1 2 3 0.00191920 0.00000177 0.00000000 0.00000103 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.65001 2.79476 2.67317 2.80257 2.64820 2.77313 2.66431 2.80503 2.39812 2.39671 2.67067 2.64362 1.93665 2.66782 2.64486 1.93595 2.60497 2.82278 2.60347 2.82652 2.76373 2.69883 2.69260 2.76864 2.69837 2.69975 2.07353 2.07318 2.65983 2.06886 2.66089 2.06991 2.65829 2.07061 2.65679 2.07071 2.70727 2.69587 2.67682 2.67063 2.06725 2.06833 2.07936 2.08131 2.09200 2.08827 2.07925 2.09050 2.07793 2.09092 2.09160 2.08669 2.07924 2.09016 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-0.00068 -0.00079 -0.00033 -0.00033 -0.00024 0.00099 0.00069 0.00005 0.00008 0.00002 0.00024 -0.00003 0.00015 0.00016 0.00017 -0.00010 -0.00051 0.00076 0.00072 0.00075 -0.00052 -0.00050 -0.00016 -0.00014 0.00043 0.00039 0.00008 0.00004 -0.00055 -0.00055 -0.00005 -0.00005 0.00015 0.00044 -0.00033 -0.00005 -0.00015 0.00008 -0.00017 0.00005 0.00038 0.00008 0.00040 0.00011 -0.00002 0.00010 -0.00002 0.00010 0.00009 0.00013 0.00009 0.00013 0.00055 0.00031 0.00069 0.00046 -0.00003 0.00000 -0.00017 -0.00014 -0.00008 -0.00007 0.00006 0.00006 -0.00072 -0.00084 -0.00061 -0.00073 -0.00003 0.00009 -0.00015 -0.00002 -0.00003 -0.00004 0.00008 0.00006 0.00002 0.00014 -0.00002 0.00010 -0.00021 0.00008 -0.00032 -0.00002 0.00009 -0.00002 0.00009 -0.00002 0.00005 0.00005 0.00007 0.00007 -0.00013 0.00012 -0.00025 0.00001 -0.00005 0.00036 -0.00037 0.00005 0.00015 0.00027 -0.00012 -0.00001 0.00028 0.00028 -0.00011 -0.00011 -0.00005 0.00011 0.00004 0.00004 0.00000 -0.00003 -0.00010 0.00005 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00007 0.00004 -0.00004 -0.00004 0.00007 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00004 0.00001 0.00004 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00032 -0.00016 0.00008 0.00019 -0.00002 0.00000 -0.00002 -0.00001 0.00005 -0.00006 -0.00002 0.00003 -0.00001 -0.00005 0.00003 0.00003 -0.00006 0.00001 0.00005 0.00013 -0.00006 -0.00006 -0.00003 0.00005 -0.00002 0.00013 -0.00001 -0.00011 0.00001 -0.00004 0.00004 0.00001 -0.00005 0.00004 -0.00005 -0.00009 0.00013 0.00002 0.00004 -0.00006 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00042 -0.00041 -0.00001 0.00009 -0.00013 0.00005 -0.00019 0.00012 0.00007 0.00010 -0.00005 -0.00007 -0.00007 0.00001 0.00006 0.00002 0.00000 -0.00002 0.00022 -0.00010 -0.00016 0.00002 -0.00007 0.00010 -0.00009 -0.00001 0.00000 0.00001 0.00003 0.00006 0.00004 0.00003 0.00000 -0.00004 -0.00002 -0.00001 0.00001 -0.00002 -0.00008 0.00002 0.00006 0.00001 -0.00207 -0.00219 -0.00165 -0.00174 -0.00169 0.00090 0.00059 0.00015 0.00020 0.00013 0.00032 0.00011 -0.00012 -0.00011 -0.00012 -0.00039 -0.00076 0.00081 0.00080 0.00084 -0.00092 -0.00098 -0.00026 -0.00032 0.00079 0.00058 0.00016 -0.00005 -0.00078 -0.00093 -0.00017 -0.00032 0.00065 0.00054 0.00007 -0.00005 -0.00024 -0.00006 -0.00018 0.00000 0.00027 0.00040 0.00022 0.00035 -0.00020 -0.00023 -0.00004 -0.00007 0.00013 0.00036 -0.00001 0.00022 0.00088 0.00070 0.00093 0.00074 0.00002 0.00015 -0.00003 0.00011 -0.00016 -0.00017 -0.00012 -0.00012 -0.00107 -0.00104 -0.00085 -0.00082 0.00013 0.00016 -0.00009 -0.00005 -0.00020 -0.00022 0.00000 -0.00001 0.00002 0.00016 -0.00012 0.00002 -0.00018 0.00013 -0.00021 0.00010 0.00013 -0.00007 0.00013 -0.00006 0.00004 0.00006 0.00006 0.00008 -0.00023 -0.00003 -0.00034 -0.00015 -0.00013 0.00024 -0.00046 -0.00009 0.00022 0.00042 0.00001 0.00021 0.00035 0.00033 0.00000 -0.00002 2.64996 2.79487 2.67322 2.80260 2.64819 2.77310 2.66420 2.80508 2.39816 2.39673 2.67067 2.64361 1.93666 2.66783 2.64485 1.93593 2.60494 2.82279 2.60347 2.82653 2.76379 2.69888 2.69256 2.76860 2.69844 2.69974 2.07352 2.07318 2.65979 2.06887 2.66084 2.06993 2.65833 2.07062 2.65679 2.07071 2.70730 2.69591 2.67680 2.67064 2.06724 2.06833 2.07936 2.08133 2.09202 2.08829 2.07925 2.09050 2.07793 2.09092 2.09162 2.08667 2.07924 2.09017 2.07038 1.99784 2.05376 2.01148 2.22192 2.06635 1.99357 2.22282 2.06521 1.99383 2.18310 2.03797 2.06114 2.18069 2.03733 2.06412 2.17585 2.06072 2.04598 2.17263 2.05935 2.05099 2.27506 1.97071 2.03697 2.26964 1.97405 2.03896 2.10271 2.16191 2.01853 2.10712 2.15756 2.01849 2.13003 2.13239 2.01771 2.11765 2.13403 2.02888 2.11975 2.07923 2.08403 2.11759 2.07713 2.08847 2.02631 2.16826 2.08669 2.05677 2.12730 2.09792 2.03888 2.16779 2.07648 2.14058 2.06552 2.07661 2.10560 2.07918 2.09832 2.10514 2.11711 2.06080 1.82517 1.93927 1.92537 1.93417 1.91670 1.92125 1.93833 1.83908 1.91967 1.93062 1.91689 1.91802 1.83223 1.93770 1.94260 1.91639 1.91593 1.91735 1.93876 1.83743 1.91554 1.93386 1.91736 1.91957 2.32442 -0.88421 -3.05794 1.13770 -0.99807 -2.03350 1.16078 -1.01423 -3.10534 1.11147 -3.09091 0.04171 3.10527 1.03553 -1.10619 1.08348 -2.09164 -0.98147 -3.07570 1.14231 -3.09693 0.09314 0.10403 -2.98909 -3.13038 0.01789 -0.04605 3.10222 -3.10141 0.09038 0.09905 -2.99235 -3.12885 0.02061 -0.04408 3.10538 0.08292 -3.02491 -3.10773 0.06762 3.04064 -0.10912 -0.05599 3.07744 0.08288 -3.02215 -3.10961 0.06855 3.04187 -0.10662 -0.05302 3.08168 0.41874 -2.75766 -2.76221 0.34457 -3.14108 0.08813 0.03957 -3.01440 3.12675 0.00611 -0.05125 3.11129 0.43967 -2.73961 -2.72448 0.37943 3.13101 0.07027 0.01187 -3.04886 -3.12327 0.01721 -0.00265 3.13783 3.08798 0.01010 -0.13584 3.06947 -3.11809 -0.02826 -0.05271 3.03712 0.01312 -3.11444 3.13371 0.00615 0.00999 3.13315 -3.13049 -0.00732 0.01149 -3.12161 3.08387 -0.04924 -0.05286 3.12246 -3.14055 0.03477 -3.09439 0.03302 0.03805 -3.11773 -3.13510 0.02434 -0.02578 3.13366 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000013 0.009420 0.001919 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.760769e-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 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 17 17 18 18 19 19 20 20 21 22 23 24 25 26 27 27 27 28 28 28 29 29 29 30 30 30 21 27 22 28 23 29 24 30 15 16 9 16 33 10 15 34 13 15 14 16 13 17 19 14 18 20 31 32 21 35 22 36 25 37 26 38 23 24 25 26 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.4023 1.4789 1.4146 1.4831 1.4014 1.4675 1.4099 1.4844 1.269 1.2683 1.4133 1.3989 1.0248 1.4118 1.3996 1.0245 1.3785 1.4938 1.3777 1.4957 1.4625 1.4282 1.4249 1.4651 1.4279 1.4286 1.0973 1.0971 1.4075 1.0948 1.4081 1.0954 1.4067 1.0957 1.4059 1.0958 1.4326 1.4266 1.4165 1.4132 1.0939 1.0945 1.1004 1.1014 1.107 1.1051 1.1003 1.1062 1.0996 1.1065 1.1068 1.1042 1.1003 1.1061 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 21 22 23 24 9 9 16 10 10 15 7 7 13 8 8 14 13 13 17 14 14 18 9 9 11 10 10 12 5 5 8 6 6 7 11 11 21 12 12 22 11 11 25 12 12 26 1 1 17 2 2 18 3 3 21 4 4 22 19 19 23 20 20 24 1 1 1 41 41 42 2 2 2 44 44 45 3 3 3 47 47 48 4 4 4 50 50 51 1 2 3 4 7 7 7 8 8 8 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 27 28 29 30 16 33 33 15 34 34 13 15 15 14 16 16 17 19 19 18 20 20 11 31 31 12 32 32 8 9 9 7 10 10 21 35 35 22 36 36 25 37 37 26 38 38 17 23 23 18 24 24 21 25 25 22 26 26 23 39 39 24 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 118.6428 114.4771 117.6672 115.2382 127.3075 118.393 114.2238 127.3591 118.3249 114.2415 125.0839 116.765 118.0952 124.9472 116.7288 118.2636 124.6702 118.0704 117.2231 124.4751 117.9958 117.5169 130.3535 112.9101 116.711 130.0338 113.1055 116.8304 120.4759 123.871 115.6514 120.7282 123.6219 115.6487 122.0445 122.1819 115.5991 121.3316 122.2685 116.2492 121.4525 119.131 119.4058 121.3265 119.0114 119.6621 116.075 124.2562 119.5593 117.839 121.8922 120.1989 116.83 124.1983 118.9699 122.6405 118.3483 118.9845 120.6457 119.1282 120.221 120.6141 121.3012 118.0765 104.562 111.1178 110.3249 110.8186 109.8227 110.074 111.0633 105.3721 109.9888 110.6162 109.8279 109.8912 104.9767 111.0199 111.3027 109.8033 109.7758 109.8567 111.0822 105.278 109.7572 110.8008 109.8533 109.9823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 21 21 21 28 28 22 22 22 29 29 23 23 23 30 30 24 24 24 16 16 33 33 9 9 33 33 15 15 34 34 10 10 34 34 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 17 17 19 19 13 13 19 19 13 13 17 17 18 18 20 20 14 14 20 20 14 14 18 18 11 11 35 35 12 12 36 36 11 11 37 37 12 12 38 38 1 1 17 17 2 2 18 18 3 3 21 21 4 4 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 21 21 27 27 27 22 22 28 28 28 23 23 29 29 29 24 24 30 30 30 9 9 9 9 16 16 16 16 10 10 10 10 15 15 15 15 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 19 19 19 19 14 14 14 14 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 17 23 41 42 43 18 24 44 45 46 21 25 47 48 49 22 26 50 51 52 13 15 13 15 6 10 6 10 14 16 14 16 5 9 5 9 11 31 11 31 5 8 5 8 12 32 12 32 6 7 6 7 9 31 9 31 21 35 21 35 25 37 25 37 10 32 10 32 22 36 22 36 26 38 26 38 1 23 1 23 2 24 2 24 23 39 23 39 24 40 24 40 3 25 3 25 4 26 4 26 19 39 19 39 20 40 20 133.2981 -50.5357 -175.1126 65.2853 -57.088 -116.5629 66.4741 -58.1195 -177.9344 63.675 -177.1146 2.3832 177.9257 59.3381 -63.3734 62.101 -119.7987 -56.2807 -176.2703 65.4017 -177.3881 5.3924 5.9755 -171.244 -179.4031 0.992 -2.6476 177.7475 -177.6531 5.2315 5.6847 -171.4307 -179.3074 1.15 -2.5296 177.9278 4.7649 -173.3111 -178.0493 3.8747 174.2001 -6.2747 -3.2209 176.3044 4.7601 -173.1435 -178.165 3.9314 174.2783 -6.1295 -3.0373 176.5548 23.9418 -158.0421 -158.3161 19.6999 -179.9715 5.0407 2.269 -172.7188 179.1584 0.3594 -2.9299 178.2711 25.2524 -156.9085 -156.0526 21.7865 179.3862 4.017 0.6854 -174.6838 -178.9388 0.9983 -0.1517 179.7854 176.9268 0.5694 -7.7764 175.8663 -178.6431 -1.6266 -3.0084 174.0082 0.7446 -178.44 179.5404 0.3558 0.5697 179.5126 -179.3671 -0.4241 0.6718 -178.8534 176.7127 -2.8125 -3.0212 178.8901 -179.9139 1.9974 -177.3081 1.8676 2.1797 -178.6446 -179.6484 1.3753 -1.4771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.24519999999967 AuxInfo=1/0/N:29,30,27,28,19,20,25,26,13,14,17,18,11,12,9,10,23,24,21,22,15,16,7,8,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:52OOOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;;s9s11;s10s12;s5s8s9;s6s7s10;s11;s12;s11;s12;s1s17;s2s18;s3s21;s4s22;s19s23;s20s24;s1;s2;s3;s4;s13;s14;s7;s8;s17;s18;s19;s20;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4728392 0.0454846 0.0444276 -18.74296 -14.04521 -14.04407 -10.01641 -10.01581 -9.97238 -9.96776 -9.96500 -9.96320 -9.96249 -9.96097 -9.96045 -9.94223 -9.94057 -9.93421 -9.92262 -9.91698 -9.91338 -9.91096 -9.91090 -9.91058 -9.90966 -9.90917 -9.90537 -9.90405 -0.99864 -0.98930 -0.98674 -0.98285 -0.97599 -0.96634 -0.88451 -0.85747 -0.79478 -0.79323 -0.73437 -0.72990 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148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -2.5868 0.5778 0.6931 2.7397 -89.2375 -173.5542 -185.9046 -13.3693 -2.4027 2.2796 60.3279 -23.9888 -36.3391 -13.3693 -2.4027 2.2796 -301.3130 -12.7880 45.1406 -4.4820 5.5730 5.1776 -24.1385 -21.1918 21.9111 -53.6847 -20303.8673 -1245.5818 -1934.3973 -1036.3276 -348.4311 65.1712 70.5698 -213.3013 152.4630 -4574.7658 -4604.1803 -503.4806 -51.7747 -62.9855 -15.5481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.24519999999967 AuxInfo=1/0/N:29,30,27,28,19,20,25,26,13,14,17,18,11,12,9,10,23,24,21,22,15,16,7,8,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:52OOOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;;s9s11;s10s12;s5s8s9;s6s7s10;s11;s12;s11;s12;s1s17;s2s18;s3s21;s4s22;s19s23;s20s24;s1;s2;s3;s4;s13;s14;s7;s8;s17;s18;s19;s20;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4612790 0.0441323 0.0415285 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= 309 309 309 310 311 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 25200 NPrTT= 129982 LenC2= 17220 LenP2D= 52077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 4.86D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 311 311 311 312 312 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1410.01808323573 -1410.15717261344 -0.139089377714 -1410.30912321022 -0.151950596777 -1409.48431892626 0.824804283955 -1410.47239180430 -0.988072878033 -1410.52958332462 -0.057191520321 -1410.53509162066 -0.005508296039 -1410.53544990554 -0.000358284889 -1410.53547042256 -0.000020517013 -1410.53547793237 -0.000007509812 -1410.53560515587 -0.000127223503 -1410.53561347574 -0.000008319870 -1410.53560942091 0.000004054838 -1410.53561396627 -0.000004545362 -1410.53561409971 -0.000000133445 -1410.53561410061 -0.000000000894 -1410.53561410066 -0.000000000058 -1410.53561410073 -0.000000000070 -1410.53561410 18 1.405431300134e+03 -8.634767951127e+03 3.148876382935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 402653184 MDV= 402410715 LenX= 402410715 LenY= 402291938 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. -1.01773556e+00 2.27320814e-01 2.72697669e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001087081 -0.003122497 -0.003127881 0.002618877 -0.007426709 -0.006638980 -0.008214637 0.003707382 0.001774366 0.003155714 0.003783307 0.008614627 0.000153172 -0.019868852 0.070517570 -0.000077167 0.023814258 -0.069024378 0.008606507 -0.005131756 0.017001891 -0.009272878 0.005056435 -0.017423096 0.018364699 0.002047105 -0.012473092 -0.018204979 -0.006204840 0.011406841 0.012053084 -0.001241385 -0.000410582 -0.011647149 0.001365078 -0.000576716 -0.013324667 -0.005850625 0.018665099 0.012491998 0.006320402 -0.018858351 0.007084320 0.015105018 -0.052419179 -0.006874382 -0.017681668 0.051328199 0.001833451 0.004736153 0.002714695 0.000273130 0.000686360 0.001458046 -0.005345270 0.004554452 0.008454346 0.001593123 0.008333783 -0.005159560 0.011843820 0.000845698 0.004883226 -0.005345702 -0.000177185 -0.007353421 0.006211417 -0.008792030 -0.009878650 -0.004276095 0.007477239 0.003329069 -0.000186265 0.005045810 0.007286043 -0.000320527 0.004171976 -0.000329519 0.000476833 -0.011150544 -0.014756470 0.004451993 -0.010787178 0.000478308 -0.004750772 -0.006171660 -0.010541868 0.008881509 -0.000303791 0.007309568 0.007040420 0.004179162 -0.002994109 -0.007079160 0.001295072 0.004781690 0.004366736 0.000172891 -0.001771906 -0.003975766 -0.001067559 0.001830322 0.000039799 -0.001777523 -0.001687721 -0.000459715 -0.002756984 -0.000017380 0.001914424 0.001704818 0.002940249 -0.002033773 0.002589314 -0.001561354 -0.003466047 0.002267621 0.001406223 0.002735990 0.000994537 0.000960660 -0.005790631 -0.001912842 -0.004947596 -0.004605802 0.000164145 -0.003802892 -0.005326024 -0.001762106 -0.002285774 0.003638947 0.002372137 0.004089950 0.003001804 -0.002335932 0.008697854 -0.003450238 0.000947829 0.008030708 -0.006166948 0.004597107 0.003694276 -0.000964700 0.008606842 0.002378291 -0.003323617 0.000527542 0.008276758 0.000381914 -0.006219856 -0.002309394 0.007019418 -0.005423353 -0.003750404 0.003162732 -0.000302599 -0.008208602 0.070517570 0.012130964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1410.56913396321 -1410.56921071308 -0.000076749861 -1410.56923675298 -0.000026039904 -1410.56923913497 -0.000002381987 -1410.56923797032 0.000001164650 -1410.56924301463 -0.000005044310 -1410.56924336259 -0.000000347964 -1410.56924337180 -0.000000009206 -1410.56924337218 -0.000000000382 -1410.56924337248 -0.000000000300 -1410.56924337244 0.000000000038 -1410.56924337 11 1.403944459471e+03 -8.545772820712e+03 3.105171550411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 402653184 MDV= 402410715 LenX= 402410715 LenY= 402291938 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. (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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V V V V V V -18.812083 -18.790192 -18.788462 -18.786045 -18.743988 -18.743302 -14.053813 -14.052842 -10.017713 -10.017166 -9.980669 -9.972540 -9.971081 -9.970723 -9.967451 -9.966313 -9.966146 -9.946289 -9.946067 -9.940230 -9.933015 -9.930023 -9.921652 -9.919075 -9.917216 -9.917142 -9.917092 -9.916910 -9.916393 -9.915860 -0.989103 -0.972229 -0.967370 -0.957482 -0.954987 -0.952124 -0.886181 -0.861786 -0.791168 -0.790172 -0.735566 -0.728186 -0.697747 -0.694493 -0.693770 -0.685077 -0.659286 -0.643312 -0.629020 -0.626398 -0.618788 -0.597877 -0.575645 -0.562417 -0.554333 -0.542282 -0.533149 -0.506322 -0.503192 -0.492470 -0.481901 -0.471712 -0.460075 -0.454205 -0.448619 -0.440463 -0.430083 -0.426181 -0.418495 -0.417019 -0.411434 -0.407188 -0.405443 -0.403593 -0.395941 -0.394497 -0.391222 -0.386721 -0.384464 -0.376201 -0.373304 -0.366489 -0.362317 -0.359118 -0.353121 -0.351899 -0.342744 -0.335900 -0.332088 -0.329948 -0.325925 -0.307941 -0.306918 -0.303062 -0.294883 -0.289338 -0.273567 -0.263352 -0.251267 -0.242446 -0.235383 -0.225584 -0.219889 -0.218952 -0.216101 -0.208207 -0.190735 -0.181717 -0.105829 -0.072839 -0.049076 -0.047424 -0.031882 -0.021594 0.016745 0.017790 0.030000 0.049552 0.051501 0.058051 0.064368 0.074828 0.077374 0.086276 0.093422 0.097737 0.103159 0.107889 0.112586 0.118317 0.124551 0.128524 0.135107 0.137743 0.147654 0.148659 0.150446 0.153935 0.154658 0.155880 0.161330 0.164782 0.168846 0.172943 0.173666 0.175007 0.177088 0.183414 0.186033 0.189647 0.190987 0.194129 0.200797 0.208273 0.213695 0.215822 0.221166 0.224750 0.229395 0.233999 0.238609 0.243619 0.245344 0.249872 0.256199 0.259955 0.262835 0.263755 0.265633 0.278601 0.280034 0.285445 0.289248 0.290603 0.291513 0.300347 0.303183 0.304827 0.309515 0.310219 0.319532 0.326983 0.327758 0.329777 0.341495 0.345640 0.351526 0.359465 0.359774 0.365964 0.370160 0.373911 0.376810 0.381668 0.386176 0.392719 0.394143 0.399333 0.400295 0.406387 0.412063 0.413270 0.414570 0.421548 0.426231 0.431466 0.437181 0.447298 0.456552 0.459757 0.470447 0.474126 0.478064 0.481836 0.488537 0.497227 0.500236 0.514729 0.518585 0.527680 0.532984 0.540637 0.543465 0.554478 0.570174 0.576102 0.583518 0.587407 0.596797 0.609860 0.614230 0.622446 0.644537 0.646969 0.656936 0.659562 0.665605 0.692762 0.699888 0.727804 0.740039 0.756647 0.762371 0.763671 0.769503 0.775606 0.790014 0.798607 0.800398 0.814086 0.818212 0.820830 0.832097 0.839448 0.849482 0.853613 0.859355 0.860877 0.879108 0.891151 0.895836 0.910931 0.916638 0.923095 0.935609 0.945086 0.950657 0.959354 0.972440 0.984166 0.992552 1.004090 1.007557 1.012786 1.025666 1.034208 1.043910 1.050730 1.062941 1.064477 1.072634 1.077970 1.082948 1.090668 1.094250 1.115662 1.125058 1.127114 1.131091 1.135376 1.144107 1.152612 1.156556 1.168867 1.177909 1.188228 1.199975 1.205278 1.215824 1.273494 1.315701 1.331624 1.369547 1.387318 1.397412 1.432115 1.436983 1.484272 1.695197 1.703477 1.715535 1.742005 1.753748 1.778086 22.248896 22.302274 22.436702 22.440938 22.499706 22.506025 22.515284 22.519606 22.527208 22.532024 22.558124 22.565097 22.598608 22.607982 22.635876 22.641836 22.700355 22.710849 22.750038 22.754525 22.776754 22.780091 31.468272 31.515209 41.541462 41.541802 41.552562 41.556139 41.560049 41.563347 29.116416 29.117480 29.117512 29.117194 29.117560 29.117515 22.043801 22.043887 15.956547 15.956539 15.955968 15.955832 15.955703 15.955576 15.955065 15.958255 15.955008 15.958480 15.958521 15.958574 15.954961 15.954835 15.954049 15.953160 15.954219 15.953100 15.953049 15.953890 15.954748 15.953318 2.507958 2.435169 2.280661 2.577354 2.509731 2.620527 2.230634 2.088121 1.569738 1.572863 1.817076 1.665962 1.741800 1.707337 1.665413 1.702906 1.639336 1.608898 1.612524 1.619733 1.621627 1.760081 1.659570 1.490812 1.685195 1.598554 1.667712 1.557264 1.512201 1.520969 1.621898 1.639780 1.501153 1.363020 1.604960 1.634869 1.195491 1.487470 1.220892 1.257412 1.329513 1.211026 1.501421 1.232053 1.378405 1.331831 1.341420 1.261536 1.226397 1.420242 1.447281 2.319526 1.556337 1.743393 1.282508 1.276992 1.545106 1.521390 1.419205 1.520892 1.449846 2.040252 1.791838 1.562486 1.713557 1.831372 1.919574 1.995389 1.919798 1.527105 1.673924 2.046832 2.331732 2.309883 2.043030 1.837671 1.856067 1.669973 1.701789 1.772087 1.494713 1.502509 1.976653 1.786443 1.977819 1.929462 1.912111 1.935750 1.975311 1.544296 1.461820 1.995104 1.243859 1.605627 1.678100 1.564605 1.535131 1.730038 1.566161 1.331998 1.357713 1.394453 1.369776 1.384573 1.445164 1.734418 1.607648 1.290355 1.251890 1.552755 1.414573 1.661418 1.498945 1.677599 1.613291 1.318698 1.544454 1.195533 1.580698 1.838167 1.864784 1.672888 1.581286 1.546103 1.521277 1.989096 1.540859 2.071928 1.537365 1.436051 1.444629 1.379607 1.398773 1.516501 1.697865 1.515702 1.457855 1.432528 1.401639 1.499076 1.574217 1.615647 1.833208 1.772579 1.759994 1.585620 1.899515 2.128738 1.918343 1.830994 1.482728 1.605947 1.940210 1.712817 1.529688 1.772753 1.961959 1.976589 1.661202 1.979051 2.116933 2.102464 1.993766 1.811132 1.655468 1.705717 1.787778 1.849928 1.934408 1.799655 1.584790 2.204328 2.340504 1.832376 2.522252 1.683981 1.945964 1.893355 1.936798 1.926299 2.320049 2.125992 2.208068 2.124839 1.985804 2.347086 1.870734 2.028066 2.225165 1.895916 2.058113 2.282963 2.108356 2.236108 2.824669 2.562937 2.251946 2.529089 3.026080 2.163673 2.379248 2.405621 2.370925 2.391337 2.267722 2.625461 2.324338 2.852630 2.270721 2.592770 2.589497 2.502460 2.687484 2.463767 2.620639 2.483030 2.511381 2.551213 2.537215 2.598339 2.508251 2.575109 2.542106 2.650397 2.702536 2.805911 2.628516 2.605836 2.991037 2.798037 2.955993 2.864008 2.784711 2.671208 2.764147 2.781082 2.833483 2.602964 2.851705 2.770208 2.760813 2.721668 2.723673 2.873639 2.883463 2.675049 2.890096 2.826120 2.707971 2.796414 2.797206 2.948735 2.818318 2.847917 2.975566 2.787807 2.826931 2.641395 2.768728 2.776496 2.736712 2.921852 2.843410 2.715194 2.756413 2.664734 2.846276 2.845663 2.928287 2.709102 2.743453 2.805459 3.231006 3.279247 2.905153 2.910895 2.931577 4.125503 5.170400 5.167121 5.391122 5.415654 5.407243 5.395584 57.410460 57.410068 57.409235 57.408189 57.390514 57.391869 57.399322 57.394919 57.400577 57.397873 57.405589 57.405767 57.402388 57.402018 57.393748 57.394097 57.399613 57.399321 57.398934 57.399298 57.380859 57.380965 80.074688 80.070552 105.841921 105.842792 105.842969 105.841611 105.841835 105.842328 1.403944459471D+03 PT34106S 2018-04-22T16:08:28.000+02:00 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13228 0.85938 0.94406 0.89197 1.11206 1.23020 1.10870 0.27433 0.41033 0.29032 1.13228 0.85944 0.93905 0.90745 1.31273 1.08623 1.05053 0.43366 0.31610 0.25165 1.13227 0.85939 0.94039 0.89860 0.99166 1.24137 1.22139 0.18152 0.41397 0.41234 1.13228 0.85944 0.93873 0.90926 1.00333 1.23951 1.20593 0.19729 0.38236 0.42137 1.13242 0.85926 0.96934 0.84221 1.31260 1.03611 1.06651 0.43731 0.35337 0.20712 1.13242 0.85925 0.96959 0.84228 1.31345 1.03550 1.06574 0.43695 0.34578 0.21307 1.15915 0.83107 0.82316 0.76233 0.99107 1.13813 0.98979 0.19502 0.41963 0.13269 1.15915 0.83107 0.82313 0.76261 0.99049 1.14784 0.98076 0.19519 0.44207 0.11121 1.17435 0.81404 0.76377 0.31904 0.93860 0.83812 0.81746 -0.01762 0.18321 -0.10102 1.17435 0.81404 0.76458 0.31896 0.93999 0.83485 0.81719 -0.01974 0.19628 -0.11523 1.17429 0.81392 0.75173 0.39804 0.90980 0.84400 0.87828 -0.11801 0.02036 -0.06817 1.17431 0.81390 0.75277 0.40726 0.90923 0.91319 0.80426 -0.11046 -0.22014 0.16640 1.17427 0.81397 0.74222 0.58363 0.90822 0.78853 0.94447 0.00631 0.24022 0.21031 1.17427 0.81398 0.74144 0.58079 0.90692 0.79785 0.93959 0.00298 0.24728 0.20833 1.17444 0.81399 0.79045 0.20553 0.88826 0.76929 0.87017 0.18208 0.15824 0.08077 1.17444 0.81400 0.79026 0.20565 0.88840 0.77540 0.86518 0.18228 0.15241 0.08609 1.17429 0.81395 0.74519 0.56381 0.91063 0.85648 0.88142 0.19159 0.22100 0.18375 1.17432 0.81391 0.74717 0.56979 0.91070 0.92784 0.80316 0.19242 0.18331 0.23037 1.17432 0.81401 0.74616 0.56369 0.90038 0.84449 0.89120 0.08309 0.20060 0.21397 1.17435 0.81402 0.75018 0.55145 0.90590 0.92551 0.79938 0.06822 0.16910 0.23196 1.17437 0.81389 0.77232 0.30038 0.95019 0.82132 0.79391 -0.01055 0.11803 0.05446 1.17437 0.81388 0.76844 0.30680 0.93269 0.79087 0.84056 -0.01884 -0.00838 0.17940 1.17435 0.81395 0.76858 0.30049 0.77446 0.89313 0.90350 -0.04020 0.11550 0.08112 1.17436 0.81391 0.76621 0.32497 0.78213 0.95145 0.83225 0.00521 -0.00261 0.17250 1.17428 0.81406 0.74646 0.51870 0.93217 0.85052 0.87322 0.09461 0.20829 0.11586 1.17436 0.81400 0.75220 0.54393 0.92916 0.91508 0.78775 0.08182 0.12263 0.21526 1.17434 0.81419 0.75435 0.67335 0.74526 0.98145 0.91699 0.07441 0.19627 0.17171 1.17433 0.81427 0.74869 0.69283 0.94835 0.98566 0.71587 0.18929 0.20145 0.07047 1.17433 0.81426 0.75138 0.68184 0.81832 0.89729 0.93368 0.13801 0.14976 0.17872 1.17433 0.81427 0.74893 0.69066 0.86847 0.87061 0.90978 0.14525 0.14188 0.17497 0.50431 0.21870 0.50375 0.21689 0.48143 0.16073 0.48295 0.16443 0.51233 0.19294 0.51243 0.19187 0.51760 0.23329 0.51708 0.23020 0.51786 0.23631 0.51301 0.22971 0.51773 0.25966 0.51563 0.25194 0.51573 0.25285 0.51324 0.22897 0.51639 0.25243 0.51779 0.25388 0.51448 0.24319 0.51651 0.25479 0.51648 0.25482 0.51425 0.23125 0.51655 0.25210 0.51796 0.25443 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 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 C C H H H H H H H H H H H H H H H H H H H H H H -0.253623 -0.289118 -0.292902 -0.289511 -0.216237 -0.214034 -0.442037 -0.443522 0.270044 0.274723 0.395751 0.389263 -0.412151 -0.413436 0.066781 0.065897 -0.542127 -0.552981 -0.431907 -0.390069 0.211701 0.220206 0.215129 0.179607 -0.328158 -0.336183 -0.502314 -0.541217 -0.537592 -0.539162 0.276983 0.279368 0.357849 0.352617 0.294724 0.295707 0.249112 0.252724 0.245834 0.257283 0.222612 0.232432 0.231420 0.257797 0.231179 0.228334 0.242328 0.228705 0.228700 0.254502 0.231349 0.227618 0.00000 -18.74330 -14.05381 -14.05284 -10.01771 -10.01717 -9.98067 -9.97254 -9.97108 -9.97072 -9.96745 -9.96631 -9.96615 -9.94629 -9.94607 -9.94023 -9.93301 -9.93002 -9.92165 -9.91908 -9.91722 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5PY 5PZ 6PX 6PY 6PZ 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 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13232 0.85942 0.94197 0.90685 1.20686 1.20265 1.02037 0.36253 0.40756 0.24739 1.13233 0.85941 0.94045 0.91854 1.30104 1.11684 1.00714 0.43140 0.38281 0.21564 1.13232 0.85937 0.94343 0.90433 0.96960 1.30083 1.16080 0.17172 0.47386 0.35967 1.13233 0.85942 0.94114 0.91365 1.02655 1.08476 1.31425 0.25279 0.29523 0.47396 1.13252 0.85918 0.97264 0.86494 1.30969 1.03857 1.02650 0.45403 0.36695 0.23199 1.13252 0.85918 0.97313 0.86503 1.31061 1.03629 1.02718 0.45252 0.35359 0.24201 1.15914 0.83109 0.82375 0.75593 0.99680 1.11705 1.00981 0.19843 0.38979 0.14589 1.15914 0.83108 0.82379 0.75607 0.99621 1.13836 0.98954 0.19863 0.43126 0.10517 1.17433 0.81401 0.75815 0.35761 0.94313 0.83859 0.80882 -0.02228 0.17256 -0.05591 1.17434 0.81402 0.75978 0.35331 0.94469 0.83304 0.81024 -0.02609 0.18412 -0.06931 1.17434 0.81394 0.75329 0.40950 0.91118 0.78880 0.91085 -0.13390 0.21302 -0.35328 1.17435 0.81393 0.75399 0.41984 0.91210 0.85108 0.84161 -0.13593 -0.09815 -0.03794 1.17430 0.81393 0.74407 0.60401 0.90248 0.78454 0.94255 -0.03442 0.23539 0.21222 1.17430 0.81394 0.74347 0.60407 0.90050 0.80484 0.92590 -0.03176 0.24447 0.20621 1.17448 0.81403 0.78698 0.22793 0.87850 0.76817 0.85844 0.18736 0.16694 0.07478 1.17448 0.81404 0.78695 0.22799 0.87810 0.77724 0.85066 0.18791 0.15694 0.08402 1.17433 0.81396 0.74533 0.58630 0.91440 0.78934 0.92727 0.17354 0.25759 0.11678 1.17433 0.81394 0.74497 0.59432 0.91552 0.86500 0.84874 0.18393 0.17380 0.19973 1.17437 0.81399 0.74909 0.58308 0.91044 0.76452 0.93687 0.10011 0.24089 0.16312 1.17438 0.81403 0.75137 0.56883 0.91227 0.85089 0.84747 0.08491 0.19385 0.21000 1.17440 0.81393 0.76568 0.34656 0.94325 0.83203 0.76754 -0.03840 0.21166 -0.01694 1.17442 0.81389 0.76498 0.35141 0.94191 0.78880 0.80782 -0.04645 0.08843 0.11180 1.17442 0.81394 0.77095 0.33292 0.76708 0.83012 0.94159 -0.04494 0.21119 -0.01545 1.17442 0.81394 0.76649 0.34763 0.76944 0.90015 0.86772 0.00019 0.07773 0.09498 1.17431 0.81407 0.74477 0.54577 0.93657 0.79889 0.90485 0.08721 0.28187 0.05539 1.17437 0.81402 0.75057 0.56240 0.93986 0.85044 0.83109 0.08815 0.16583 0.16934 1.17437 0.81432 0.74901 0.68926 0.84644 0.85288 0.92772 0.13614 0.14260 0.18607 1.17438 0.81430 0.74673 0.69796 0.92441 0.95137 0.74969 0.17858 0.20026 0.09180 1.17435 0.81430 0.74883 0.68973 0.81521 0.96323 0.85493 0.14100 0.18407 0.14943 1.17438 0.81432 0.74702 0.69865 0.93062 0.73494 0.96035 0.18198 0.08642 0.20143 0.50635 0.22495 0.50579 0.22331 0.48562 0.15863 0.48680 0.16145 0.51250 0.23454 0.51215 0.23272 0.51487 0.24520 0.51461 0.24117 0.51510 0.24222 0.51089 0.23538 0.51383 0.25170 0.50950 0.23305 0.51258 0.27416 0.51008 0.23842 0.51368 0.25215 0.51247 0.26135 0.51269 0.23971 0.51093 0.25798 0.51151 0.26383 0.50927 0.23289 0.51382 0.25395 0.51254 0.26126 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 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 C C H H H H H H H H H H H H H H H H H H H H H H -0.287919 -0.305621 -0.275936 -0.294076 -0.257002 -0.252051 -0.427675 -0.429269 0.210990 0.221858 0.512259 0.505126 -0.379075 -0.385948 0.062381 0.061672 -0.498825 -0.514296 -0.436489 -0.408012 0.200284 0.202987 0.218185 0.187298 -0.343697 -0.346071 -0.518814 -0.529486 -0.535083 -0.530097 0.268697 0.270900 0.355748 0.351744 0.252956 0.255134 0.239930 0.244220 0.242675 0.253732 0.234466 0.257446 0.213267 0.251503 0.234174 0.226187 0.247597 0.231096 0.224660 0.257838 0.232233 0.226199 0.00000 -1.05553252e+00 -6.44059565e-01 7.14213757e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6829 -1.6370 1.8154 3.6295 -86.4538 -179.3872 -179.6623 -1.5051 -8.3835 7.5809 62.0473 -30.8862 -31.1612 -1.5051 -8.3835 7.5809 -371.6148 -48.1722 76.3242 -1.7359 -120.2178 102.7706 -7.9319 -35.3876 17.1245 -49.0996 -21322.7003 -853.1473 -2385.0750 -644.9990 -701.5981 196.6352 256.3473 -116.5819 302.7573 -4871.2934 -4554.7836 -536.2146 151.9609 -93.0947 133.2995 0 -1410.5692434 6.593E-9 1.633E-5 46.1306689,-22.9630979,-23.167571,-1.1190061,-6.2329243,5.6362116 C01 [X(C22H22N2O6)] -1.0555325 -0.6440596 0.7142138 @ -0.000017056 0.000003203 0.000066585 0.000016461 -0.000025865 -0.000002852 -0.000022316 0.000019636 -0.000012320 -0.000040828 0.000019368 -0.000037691 -0.000001758 0.000005590 0.000010321 0.000001175 0.000023468 0.000011130 0.000006513 -0.000009876 -0.000002715 0.000016118 -0.000016667 -0.000019437 -0.000010814 0.000027435 0.000007777 -0.000002516 0.000021886 -0.000003708 -0.000046604 0.000001602 -0.000001229 -0.000020335 -0.000002748 -0.000009760 0.000041960 -0.000004156 0.000008907 0.000000114 0.000004406 0.000019826 0.000005091 -0.000009419 -0.000008810 -0.000008335 -0.000038452 -0.000015261 -0.000001209 0.000001793 0.000012507 0.000015170 0.000020454 0.000009523 0.000023154 0.000007433 0.000004741 0.000000150 -0.000002416 0.000003021 0.000022827 -0.000005394 -0.000074577 -0.000052392 0.000006370 -0.000018578 0.000013826 -0.000018265 0.000030741 0.000062969 -0.000022064 0.000020230 -0.000006940 0.000013789 -0.000006389 -0.000006300 0.000007173 0.000004456 -0.000005772 0.000007068 -0.000008216 -0.000008962 0.000008219 0.000017167 0.000012080 -0.000004278 -0.000024405 0.000013174 -0.000026125 0.000016168 -0.000008195 -0.000005944 -0.000003743 0.000009821 0.000005771 0.000000864 0.000000404 0.000000425 0.000000429 0.000005473 -0.000005715 0.000003632 -0.000000218 -0.000000192 0.000002344 -0.000006016 -0.000005480 0.000008189 0.000000377 -0.000003971 -0.000000699 0.000002003 -0.000001453 -0.000002988 0.000004067 -0.000007573 0.000000635 0.000000378 -0.000000586 -0.000001028 -0.000009289 -0.000006911 -0.000000115 0.000000190 0.000004829 0.000009339 0.000006166 0.000000634 -0.000001153 -0.000000352 -0.000001264 -0.000006518 0.000000948 -0.000001989 -0.000005522 -0.000000409 0.000000089 -0.000001596 -0.000001374 0.000003095 0.000003366 -0.000004411 0.000003426 0.000004839 0.000000414 -0.000001679 0.000006129 0.000002948 0.000003955 -0.000009405 -0.000001574 0.000002510 -0.000000212 0.000000002 0.000004858 -0.000003938 388.24519999999967 AuxInfo=1/0/N:29,30,27,28,19,20,25,26,13,14,17,18,11,12,9,10,23,24,21,22,15,16,7,8,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:52OOOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;;s9s11;s10s12;s5s8s9;s6s7s10;s11;s12;s11;s12;s1s17;s2s18;s3s21;s4s22;s19s23;s20s24;s1;s2;s3;s4;s13;s14;s7;s8;s17;s18;s19;s20;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000296500 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H22N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.24519999999967 0 1 AuxInfo=1/0/N:29,30,27,28,19,20,25,26,13,14,17,18,11,12,9,10,23,24,21,22,15,16,7,8,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:52OOOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;;s9s11;s10s12;s5s8s9;s6s7s10;s11;s12;s11;s12;s1s17;s2s18;s3s21;s4s22;s19s23;s20s24;s1;s2;s3;s4;s13;s14;s7;s8;s17;s18;s19;s20;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32081.inp" -scrdir="/scratch/" chk=000296500-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296500 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 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000127 0.000041 0.090527 0.023884 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.537828e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2626.0875299332 344 808 344 108 108 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 52 52 52 1.00e+00 60 F C22H22N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.24519999999967 AuxInfo=1/0/N:29,30,27,28,19,20,25,26,13,14,17,18,11,12,9,10,23,24,21,22,15,16,7,8,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:52OOOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;;s9s11;s10s12;s5s8s9;s6s7s10;s11;s12;s11;s12;s1s17;s2s18;s3s21;s4s22;s19s23;s20s24;s1;s2;s3;s4;s13;s14;s7;s8;s17;s18;s19;s20;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4612790 0.0441323 0.0415285 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= 25200 NPrTT= 129982 LenC2= 17220 LenP2D= 52077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 4.86D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 310 311 311 311 312 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1410.07275632516 -1410.18345933895 -0.110703013796 -1410.31548704284 -0.132027703881 -1409.45576574676 0.859721296074 -1410.51232795202 -1.056562205263 -1410.55977333955 -0.047445387524 -1410.56822144394 -0.008448104396 -1410.56893820653 -0.000716762585 -1410.56897974110 -0.000041534576 -1410.56899073021 -0.000010989108 -1410.56922044013 -0.000229709918 -1410.56922763064 -0.000007190511 -1410.56922562646 0.000002004186 -1410.56922791141 -0.000002284953 -1410.56922796658 -0.000000055171 -1410.56922796853 -0.000000001949 -1410.56922796866 -0.000000000134 -1410.56922796874 -0.000000000082 -1410.56922796867 0.000000000079 -1410.56922797 19 1.403944657275e+03 -8.545773259269e+03 3.105171844092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378358 IEndB= 378358 NGot= 402653184 MDV= 402410147 LenX= 402410147 LenY= 402291370 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652316 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= 550000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 3.02D+03 4.77D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 4.60D+02 2.63D+00. 156 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 2.27D+00 1.04D-01. 156 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 1.89D-03 2.35D-03. 119 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 2.17D-07 4.19D-05. 18 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 2.94D-11 4.56D-07. 2 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 5.68D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 763 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 393.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 740.851 -38.252 286.984 -0.696 5.736 152.108 1278.287 -127.261 653.456 -16.975 31.596 254.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9647.800S 2018-04-22T16:49:01.000+02:00 -18.81207 -18.79020 -18.78847 -18.78604 -18.74399 -18.74330 -14.05381 -14.05284 -10.01771 -10.01716 -9.98066 -9.97253 -9.97108 -9.97072 -9.96745 -9.96631 -9.96615 -9.94629 -9.94607 -9.94023 -9.93302 -9.93002 -9.92164 -9.91908 -9.91721 -9.91715 -9.91709 -9.91691 -9.91639 -9.91585 -0.98909 -0.97223 -0.96737 -0.95748 -0.95499 -0.95213 -0.88618 -0.86179 -0.79116 -0.79017 -0.73557 -0.72819 -0.69775 -0.69449 -0.69377 -0.68508 -0.65928 -0.64331 -0.62902 -0.62639 -0.61879 -0.59788 -0.57564 -0.56242 -0.55433 -0.54228 -0.53315 -0.50632 -0.50319 -0.49246 -0.48190 -0.47171 -0.46007 -0.45421 -0.44862 -0.44046 -0.43008 -0.42618 -0.41849 -0.41702 -0.41143 -0.40719 -0.40544 -0.40359 -0.39594 -0.39450 -0.39122 -0.38672 -0.38447 -0.37620 -0.37330 -0.36649 -0.36232 -0.35912 -0.35312 -0.35189 -0.34274 -0.33590 -0.33209 -0.32995 -0.32592 -0.30793 -0.30692 -0.30306 -0.29488 -0.28933 -0.27357 -0.26335 -0.25126 -0.24245 -0.23538 -0.22558 -0.21989 -0.21895 -0.21610 -0.20820 -0.19073 -0.18172 -0.10583 -0.07284 -0.04908 -0.04742 -0.03188 -0.02159 0.01675 0.01779 0.03000 0.04955 0.05151 0.05806 0.06438 0.07483 0.07738 0.08628 0.09343 0.09774 0.10316 0.10789 0.11259 0.11832 0.12456 0.12853 0.13511 0.13774 0.14765 0.14866 0.15045 0.15394 0.15466 0.15588 0.16133 0.16478 0.16884 0.17295 0.17367 0.17501 0.17709 0.18343 0.18604 0.18966 0.19099 0.19414 0.20080 0.20828 0.21370 0.21582 0.22116 0.22476 0.22939 0.23401 0.23862 0.24362 0.24535 0.24989 0.25620 0.25997 0.26285 0.26378 0.26565 0.27861 0.28006 0.28545 0.28926 0.29061 0.29152 0.30035 0.30320 0.30484 0.30953 0.31022 0.31955 0.32699 0.32777 0.32977 0.34151 0.34566 0.35156 0.35948 0.35978 0.36598 0.37021 0.37393 0.37682 0.38167 0.38617 0.39272 0.39417 0.39937 0.40033 0.40644 0.41208 0.41330 0.41457 0.42159 0.42622 0.43147 0.43718 0.44730 0.45657 0.45976 0.47045 0.47414 0.47807 0.48183 0.48852 0.49723 0.50024 0.51475 0.51857 0.52768 0.53297 0.54062 0.54346 0.55447 0.57017 0.57610 0.58352 0.58740 0.59680 0.60988 0.61424 0.62243 0.64457 0.64699 0.65693 0.65957 0.66559 0.69273 0.69989 0.72782 0.74004 0.75665 0.76238 0.76368 0.76951 0.77562 0.79004 0.79861 0.80039 0.81409 0.81822 0.82084 0.83209 0.83946 0.84947 0.85362 0.85936 0.86088 0.87911 0.89116 0.89585 0.91092 0.91664 0.92309 0.93561 0.94507 0.95065 0.95936 0.97245 0.98415 0.99255 1.00408 1.00756 1.01280 1.02565 1.03419 1.04392 1.05073 1.06294 1.06449 1.07264 1.07796 1.08295 1.09067 1.09424 1.11564 1.12508 1.12712 1.13109 1.13537 1.14410 1.15264 1.15655 1.16886 1.17791 1.18822 1.20000 1.20528 1.21583 1.27349 1.31572 1.33162 1.36956 1.38731 1.39740 1.43212 1.43700 1.48424 1.69520 1.70348 1.71553 1.74200 1.75377 1.77810 22.24890 22.30228 22.43671 22.44094 22.49971 22.50603 22.51529 22.51961 22.52721 22.53202 22.55813 22.56510 22.59861 22.60799 22.63588 22.64184 22.70036 22.71086 22.75004 22.75452 22.77676 22.78010 31.46827 31.51521 41.54148 41.54180 41.55256 41.55614 41.56005 41.56335 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 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 C C H H H H H H H H H H H H H H H H H H H H H H -0.287946 -0.305674 -0.275943 -0.294055 -0.256972 -0.252053 -0.427633 -0.429283 0.211005 0.221961 0.512177 0.504989 -0.379102 -0.386001 0.062305 0.061659 -0.498822 -0.514429 -0.436507 -0.408013 0.200424 0.203307 0.218180 0.187268 -0.343692 -0.346094 -0.518767 -0.529465 -0.535077 -0.530115 0.268700 0.270897 0.355753 0.351768 0.252976 0.255144 0.239913 0.244218 0.242657 0.253749 0.234456 0.257429 0.213249 0.251504 0.234178 0.226162 0.247584 0.231090 0.224651 0.257858 0.232239 0.226194 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 N N C C C C C C C C C C C C C C C C C C C C C C -0.287946 -0.305674 -0.275943 -0.294055 -0.256972 -0.252053 -0.071880 -0.077515 0.211005 0.221961 0.512177 0.504989 -0.110401 -0.115104 0.062305 0.061659 -0.245845 -0.259285 -0.196594 -0.163796 0.200424 0.203307 0.218180 0.187268 -0.101035 -0.092345 0.186366 0.182378 0.168248 0.186177 0.00000 -1.02606448e+00 8.94272466e-01 4.31019299e-01 7.40851343e+02 -3.82523779e+01 2.86984046e+02 -6.96486717e-01 5.73617118e+00 1.52107816e+02 -5.3188 -1.7927 -0.0011 -0.0007 0.0010 2.7161 12.5844 19.3668 21.0459 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5541 18.7517 21.0333 40.8803 44.8267 46.8541 57.2986 74.1267 83.6208 104.2204 110.7492 123.0621 124.9452 143.1102 146.8495 156.3870 157.6242 165.6360 176.6547 186.6574 198.3577 202.9951 209.5744 238.2746 249.1083 259.5555 265.8202 296.5140 308.2988 346.2314 348.5889 370.0758 393.7293 408.8839 444.1717 455.2979 471.3398 474.5803 482.3569 487.3440 492.8597 520.2390 541.2045 552.5401 577.1671 601.1989 610.1638 632.1411 642.0346 674.1671 697.1850 705.5120 712.7753 722.2574 732.8036 740.3702 746.3231 759.2382 763.8598 773.5341 779.7021 806.6289 834.7192 888.3816 889.6101 897.4025 901.9761 910.9303 914.0933 919.5822 938.5452 944.9126 962.3116 980.5942 985.1366 1002.3805 1091.5777 1110.5490 1110.9957 1113.9804 1114.2876 1115.5824 1142.6324 1143.7648 1146.7293 1155.0781 1156.3409 1157.9639 1179.0769 1193.4923 1210.5169 1221.8444 1244.0717 1253.0825 1258.1869 1269.5284 1307.6620 1315.3093 1354.3012 1368.9446 1385.8274 1390.0676 1402.9959 1408.8689 1415.6562 1425.3306 1428.2288 1433.4094 1442.4514 1444.5714 1456.9631 1457.8624 1460.2086 1467.6030 1472.4325 1476.3100 1479.1068 1487.1447 1487.5631 1497.6658 1552.1428 1559.8935 1590.7750 1602.0904 1607.2594 1614.5581 1646.3363 1649.0352 2967.6765 2974.0446 2977.4069 2979.1786 3059.9325 3070.0385 3075.4621 3088.7119 3124.6400 3126.1454 3126.3350 3129.0187 3129.7944 3131.2912 3138.1760 3138.3067 3147.3217 3153.9908 3165.3044 3166.4167 3504.7721 3506.2798 6.1108 4.3157 5.5840 4.8051 3.8835 4.2514 2.6106 5.2630 4.1009 4.1696 2.8151 2.9003 2.8911 1.8501 1.7545 2.0711 1.4869 3.7388 3.5649 3.5627 4.4653 4.5127 4.4523 1.5392 3.9819 3.9374 4.7083 4.7486 4.1291 4.5595 4.6383 4.9229 4.8669 7.1036 5.8134 4.8490 8.6552 4.4904 3.7207 3.7247 5.1436 5.7918 6.8943 5.9902 5.8050 4.8890 5.6521 4.0411 3.4374 1.8407 5.4902 3.4394 4.5660 5.1204 3.7783 5.7399 3.4068 2.5130 2.1307 6.3731 3.5017 1.5073 1.4797 1.5489 1.5495 4.4321 3.5230 1.5562 1.5519 3.1975 1.4364 6.6690 1.4097 8.3770 3.6937 3.5095 2.9133 1.2389 1.2572 1.3896 2.1418 1.2459 2.4351 1.6187 1.4517 1.3203 1.4719 1.6206 1.9243 1.9527 1.6868 1.8983 3.7528 3.6226 1.4610 1.4199 4.1850 2.4244 5.6111 4.7773 2.6658 1.9854 3.4480 2.9327 1.7569 1.7390 1.3207 1.2480 1.4489 1.4111 1.0716 1.0540 1.0669 1.0511 1.0899 1.0665 1.0548 1.0694 2.7149 2.6506 6.8953 6.9101 7.7178 6.0212 6.6379 5.4079 5.3635 7.8758 1.0324 1.0307 1.0308 1.0345 1.1044 1.1044 1.1041 1.0975 1.1026 1.1031 1.0880 1.0881 1.1000 1.1047 1.0884 1.0887 1.0911 1.0909 1.0950 1.0963 1.0759 1.0760 0.0006 0.0009 0.0015 0.0047 0.0046 0.0055 0.0050 0.0170 0.0169 0.0267 0.0203 0.0259 0.0266 0.0223 0.0223 0.0298 0.0218 0.0604 0.0655 0.0731 0.1035 0.1096 0.1152 0.0515 0.1456 0.1563 0.1960 0.2460 0.2312 0.3220 0.3321 0.3972 0.4445 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