Gaussian 09 GINC-KIMIK2067 CBGUSER 000290204 EM64L-G09RevD.01 9-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 332.29449999999974 0 1 AuxInfo=1/0/N:17,18,23,24,9,10,19,22,11,7,25,15,21,8,12,14,13,16,20,5,6,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:49SONNN2N2CC3CCC3C3C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3;s3;s8;s4s11;;s2s8;s13;s4s5s13;s9;s10;s12;s1s6s13;s1s15;s14s19;s15;s21;s5s6;s7;s7;s9;s9;s10;s10;s11;s4;s17;s17;s17;s18;s18;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3298.inp" -scrdir="/scratch/" chk=000290204.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 000290204 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 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 15 15 17 17 17 18 18 18 19 19 21 22 23 23 23 24 24 24 25 20 21 14 49 7 9 10 12 16 33 16 25 20 25 8 26 27 11 14 17 28 29 18 30 31 12 32 19 15 16 20 22 21 23 34 35 36 37 38 39 22 40 24 41 42 43 44 45 46 47 48 1.7441 1.7614 1.3805 0.9877 1.5016 1.503 1.5018 1.4379 1.3863 1.0281 1.3799 1.3647 1.3545 1.363 1.507 1.1171 1.1157 1.3925 1.4149 1.5293 1.1112 1.1142 1.5293 1.1114 1.1139 1.4129 1.0936 1.4022 1.4566 1.4348 1.4188 1.3976 1.3642 1.487 1.0977 1.096 1.0948 1.0982 1.0963 1.0946 1.3975 1.093 1.4721 1.0866 1.1011 1.1021 1.1004 1.1027 1.1024 1.1008 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 14 7 7 9 12 12 16 16 20 3 3 3 8 8 26 7 7 11 3 3 3 17 17 28 3 3 3 18 18 30 8 8 12 4 4 11 15 15 16 2 2 8 13 13 21 4 4 5 9 9 9 34 34 35 10 10 10 37 37 38 12 12 22 1 1 6 1 1 15 14 14 19 15 15 15 42 42 43 21 21 21 45 45 46 5 5 6 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 21 49 9 10 10 16 33 33 25 25 8 26 27 26 27 27 11 14 14 17 28 29 28 29 29 18 30 31 30 31 31 12 32 32 11 19 19 16 20 20 8 22 22 21 23 23 5 13 13 34 35 36 35 36 36 37 38 39 38 39 39 22 40 40 6 13 13 15 24 24 19 41 41 42 43 44 43 44 44 45 46 47 46 47 47 6 48 48 91.9024 111.5841 110.4188 110.7461 111.3435 126.7074 115.501 116.9166 118.7737 114.5693 110.6029 108.6163 113.0469 108.0891 110.143 106.118 121.7996 120.3241 117.8543 110.1799 112.7928 107.9616 110.2158 109.0641 106.4764 110.1699 112.8199 107.9834 110.1818 109.0182 106.5175 120.5423 118.3277 121.1282 116.5745 122.7172 120.6403 132.9424 111.9534 115.1038 115.635 122.1992 122.1658 112.9452 123.6799 123.3577 118.9528 121.1149 119.9314 110.8908 112.0382 110.9102 106.978 107.9601 107.8732 110.8982 112.0455 111.0233 106.906 107.9371 107.8315 119.4775 120.8654 119.6548 123.1627 111.0088 125.8285 112.1849 117.8237 129.9913 119.317 120.873 119.81 112.4555 110.6791 112.0524 108.3629 106.2106 106.7926 111.3135 111.4336 113.2755 107.4166 106.5968 106.4518 125.7783 116.5705 117.6508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 21 21 20 20 49 49 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 16 16 33 33 12 12 33 33 25 25 16 16 25 25 20 20 3 3 26 26 27 27 7 7 14 14 7 7 11 11 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 8 8 32 32 4 4 11 11 16 16 20 20 15 15 20 20 15 15 16 16 2 2 8 8 13 13 23 23 13 13 13 21 21 21 12 12 40 40 1 1 1 15 15 15 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 21 21 20 20 21 21 14 14 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 25 25 20 20 25 25 8 8 8 8 8 8 11 11 11 11 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 19 19 19 19 15 15 15 15 16 16 16 16 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 22 22 22 22 24 24 24 24 24 24 6 13 15 24 8 22 8 26 27 8 26 27 17 28 29 17 28 29 18 30 31 18 30 31 11 19 11 19 5 13 5 13 4 13 6 48 1 13 5 48 11 14 11 14 11 14 12 32 12 32 2 22 2 22 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 4 19 4 19 22 40 22 40 21 23 21 23 4 5 4 5 1 6 1 6 19 41 19 41 1 24 1 24 42 43 44 42 43 44 14 41 14 41 45 46 47 45 46 47 -179.3165 0.6012 -0.2501 179.6994 179.6255 -0.4648 -72.9845 168.548 51.0534 163.2152 44.7477 -72.7469 163.5736 -72.7996 44.5636 -72.9718 50.655 168.0182 -73.6414 49.9533 167.3969 163.0907 -73.3147 44.1289 -146.427 36.5599 22.4619 -154.5511 -2.9745 177.375 -171.7257 8.6239 179.2428 -1.1025 0.0291 -179.7091 179.6084 -0.2968 0.6658 -179.5986 -40.3351 141.4053 78.4527 -99.8068 -166.0232 15.7172 -178.8788 1.5978 -0.578 179.8987 -1.5269 178.5633 -179.8539 0.2363 -50.8537 68.5982 -170.7973 -175.9651 -56.5133 64.0912 67.4813 -173.0669 -52.4624 -51.5891 67.7815 -171.5835 -176.7041 -57.3336 63.3015 66.7388 -173.8907 -53.2556 -176.6131 0.4661 2.8968 179.9759 176.9082 -3.6562 0.0132 179.4488 -179.6197 1.8444 0.6261 -177.9098 1.2737 -178.3734 -178.978 1.3749 -0.7973 179.1177 179.4014 -0.6836 -179.6729 0.4038 0.2309 -179.6923 -0.1656 179.8927 178.3757 -1.566 -44.1118 77.2445 -163.6722 137.5025 -101.1412 17.942 -0.3525 179.5715 -179.795 0.129 114.3463 -125.7643 -5.7594 -65.7147 54.1748 174.1796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 294 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 49 49 49 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= 20503 NPrTT= 102974 LenC2= 16752 LenP2D= 50708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.00D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00288 0.00343 0.00380 0.00428 0.00543 0.00647 0.00768 0.01112 0.01351 0.01458 0.01513 0.01529 0.01580 0.01602 0.01729 0.01760 0.01903 0.01941 0.01960 0.01990 0.02010 0.02028 0.02033 0.02081 0.02115 0.02138 0.02153 0.02187 0.02315 0.02738 0.03198 0.04079 0.04258 0.04884 0.05392 0.05416 0.05467 0.05493 0.05638 0.05662 0.06291 0.07131 0.07246 0.07367 0.07377 0.09382 0.09439 0.10092 0.12889 0.12915 0.13578 0.15054 0.15646 0.15981 0.15986 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16010 0.16020 0.16028 0.16051 0.16119 0.16164 0.16201 0.17825 0.19252 0.21873 0.22169 0.22402 0.23060 0.23341 0.23478 0.23916 0.24403 0.24664 0.24683 0.24942 0.24996 0.25004 0.25131 0.25159 0.25211 0.26161 0.29116 0.29508 0.29633 0.29902 0.31636 0.31912 0.31979 0.32058 0.32129 0.32186 0.32285 0.32477 0.32555 0.33086 0.33386 0.33402 0.33437 0.33450 0.33564 0.33620 0.33672 0.33897 0.33984 0.33998 0.34132 0.34243 0.34294 0.34395 0.34417 0.34530 0.35236 0.35447 0.37050 0.37983 0.39766 0.40629 0.41372 0.41961 0.43759 0.44460 0.45115 0.45608 0.46472 0.47294 0.47943 0.49092 0.49905 0.50016 0.51076 0.52030 0.53166 0.60437 RFO step: Lambda=-6.29411723D-08. 1 2 3 0.00150089 0.00000101 0.00000000 0.00000052 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 D109 D110 D111 D112 D113 D114 D115 D116 3.41133 3.43578 2.67288 1.86905 2.80663 2.81756 2.81242 2.69483 2.61572 1.92715 2.59214 2.57710 2.56988 2.56834 2.88194 2.09137 2.10870 2.65743 2.68340 2.91087 2.11563 2.08902 2.91129 2.11609 2.08793 2.68679 2.07603 2.67978 2.76032 2.74153 2.69540 2.66795 2.62476 2.86780 2.08804 2.08814 2.08975 2.08634 2.08811 2.09018 2.66574 2.05976 2.84980 2.07551 2.09451 2.09439 2.08245 2.09150 2.09003 2.08373 2.06703 1.56720 1.92710 1.94420 1.96135 1.97297 2.29282 1.98076 2.00961 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-0.00010 0.00016 -0.00030 0.00064 0.00018 0.00053 0.00008 0.00014 -0.00030 -0.00009 -0.00003 -0.00013 -0.00007 -0.00010 0.00019 -0.00027 0.00002 -0.00089 -0.00090 -0.00103 -0.00069 -0.00070 -0.00083 -0.00005 -0.00011 -0.00011 -0.00018 -0.00067 -0.00073 -0.00076 -0.00097 -0.00103 -0.00106 3.41113 3.43559 2.67278 1.86902 2.80661 2.81758 2.81242 2.69497 2.61573 1.92715 2.59217 2.57706 2.56985 2.56832 2.88192 2.09138 2.10869 2.65744 2.68344 2.91085 2.11563 2.08901 2.91129 2.11608 2.08792 2.68678 2.07602 2.67975 2.76040 2.74147 2.69552 2.66797 2.62472 2.86774 2.08805 2.08816 2.08974 2.08635 2.08813 2.09017 2.66576 2.05974 2.84972 2.07550 2.09448 2.09443 2.08248 2.09153 2.09007 2.08376 2.06702 1.56726 1.92716 1.94408 1.96130 1.97297 2.29295 1.98068 2.00955 2.06641 1.98242 1.97515 1.89371 1.95678 1.89145 1.89986 1.84100 2.12299 2.10091 2.05901 1.97672 1.94027 1.87072 1.91672 1.89503 1.85953 1.97186 1.94228 1.87978 1.91644 1.89267 1.85611 2.13025 2.03115 2.12178 2.02461 2.17713 2.08143 2.31671 1.97588 1.99059 2.03687 2.14093 2.10536 1.96572 2.19446 2.12301 2.08027 2.10155 2.10136 1.92384 1.96040 1.92464 1.88269 1.89365 1.87659 1.92245 1.95591 1.92701 1.88301 1.89757 1.87609 2.07873 2.08006 2.12440 2.12939 1.94515 2.20864 1.97077 2.06508 2.24731 2.11158 2.09450 2.07710 1.95559 1.95501 1.93619 1.89742 1.85564 1.85872 1.94550 1.94416 1.94571 1.87850 1.87362 1.87262 2.21693 2.02980 2.03646 -3.13722 0.00133 -0.00175 -3.13583 -3.11992 0.02909 -1.35052 2.83281 0.80662 2.69845 0.59860 -1.42759 2.76221 -1.35314 0.67256 -1.29306 0.87478 2.90048 -1.31935 0.84600 2.87399 2.74497 -1.37287 0.65513 -3.13500 0.01257 0.00905 -3.12657 0.01594 -3.12681 -3.12814 0.01229 3.13606 -0.00438 0.00001 -3.14141 3.13713 -0.00093 0.00262 -3.13914 -0.34234 2.82501 1.75880 -1.35703 -2.53045 0.63691 -3.12349 0.01861 -0.00706 3.13504 -0.01131 3.12303 -3.12807 0.00627 -1.01314 1.08683 -3.10357 3.08943 -1.09379 0.99899 1.06255 -3.12067 -1.02789 -1.01352 1.08293 -3.10946 3.09021 -1.09653 0.99428 1.06890 -3.11784 -1.02704 -3.13239 0.00357 0.00866 -3.13856 3.13628 -0.00705 0.00084 3.14070 3.13975 -0.00136 -0.00067 3.14139 0.00792 -3.13485 -3.13485 0.00557 -0.00067 3.13771 -3.14132 -0.00294 3.13181 -0.00786 -0.00209 3.14143 0.00171 3.13481 -3.14034 -0.00723 -1.07548 1.06234 3.13677 2.06663 -2.07874 -0.00430 -0.00154 3.13814 -3.14136 -0.00167 1.97431 -2.21032 -0.11909 -1.15840 0.94015 3.03138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000011 0.006338 0.001501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.237390e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 15 15 17 17 17 18 18 18 19 19 21 22 23 23 23 24 24 24 25 20 21 14 49 7 9 10 12 16 33 16 25 20 25 8 26 27 11 14 17 28 29 18 30 31 12 32 19 15 16 20 22 21 23 34 35 36 37 38 39 22 40 24 41 42 43 44 45 46 47 48 1.8052 1.8181 1.4144 0.9891 1.4852 1.491 1.4883 1.426 1.3842 1.0198 1.3717 1.3637 1.3599 1.3591 1.5251 1.1067 1.1159 1.4063 1.42 1.5404 1.1195 1.1055 1.5406 1.1198 1.1049 1.4218 1.0986 1.4181 1.4607 1.4508 1.4263 1.4118 1.389 1.5176 1.1049 1.105 1.1059 1.104 1.105 1.1061 1.4107 1.09 1.5081 1.0983 1.1084 1.1083 1.102 1.1068 1.106 1.1027 1.0938 -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 = 0.0001|-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 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 20 14 7 7 9 12 12 16 16 20 3 3 3 8 8 26 7 7 11 3 3 3 17 17 28 3 3 3 18 18 30 8 8 12 4 4 11 15 15 16 2 2 8 13 13 21 4 4 5 9 9 9 34 34 35 10 10 10 37 37 38 12 12 22 1 1 6 1 1 15 14 14 19 15 15 15 42 42 43 21 21 21 45 45 46 5 5 6 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 21 49 9 10 10 16 33 33 25 25 8 26 27 26 27 27 11 14 14 17 28 29 28 29 29 18 30 31 30 31 31 12 32 32 11 19 19 16 20 20 8 22 22 21 23 23 5 13 13 34 35 36 35 36 36 37 38 39 38 39 39 22 40 40 6 13 13 15 24 24 19 41 41 42 43 44 43 44 44 45 46 47 46 47 47 6 48 48 89.7942 110.4144 111.3943 112.377 113.0427 131.3687 113.4892 115.1419 118.3941 113.5832 113.1705 108.4998 112.1128 108.3733 108.8532 105.4832 121.6364 120.3758 117.972 113.2566 111.1677 107.188 109.8181 108.5771 106.5448 112.9813 111.2839 107.7028 109.8028 108.4417 106.348 122.0561 116.3724 121.5715 116.0048 124.7396 119.2548 132.7363 113.2139 114.0498 116.7042 122.6662 120.6282 112.629 125.7376 121.6334 119.187 120.4103 120.4026 110.2257 112.3257 110.2709 107.8718 108.4991 107.5199 110.1464 112.0681 110.4068 107.892 108.723 107.4908 119.1019 119.1792 121.7187 122.0023 111.4482 126.5492 112.9144 118.324 128.7598 120.9858 120.0076 119.0065 112.0413 112.0159 110.9343 108.7168 106.3179 106.502 111.4597 111.3884 111.4775 107.6401 107.3533 107.2986 127.0204 116.3001 116.6795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 21 21 20 20 49 49 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 16 16 33 33 12 12 33 33 25 25 16 16 25 25 20 20 3 3 26 26 27 27 7 7 14 14 7 7 11 11 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 8 8 32 32 4 4 11 11 16 16 20 20 15 15 20 20 15 15 16 16 2 2 8 8 13 13 23 23 13 13 13 21 21 21 12 12 40 40 1 1 1 15 15 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 21 20 20 21 21 14 14 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 25 25 20 20 25 25 8 8 8 8 8 8 11 11 11 11 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 19 19 19 19 15 15 15 15 16 16 16 16 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 22 22 22 22 24 24 24 24 24 6 13 15 24 8 22 8 26 27 8 26 27 17 28 29 17 28 29 18 30 31 18 30 31 11 19 11 19 5 13 5 13 4 13 6 48 1 13 5 48 11 14 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-0.4488 -0.1123 179.9945 0.1034 179.6006 -179.9129 -0.4156 -61.5695 60.9189 179.7827 118.449 -119.0626 -0.1989 -0.0857 179.8086 -179.9798 -0.0855 113.1577 -126.6002 -6.7802 -66.3162 53.9259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.29449999999974 AuxInfo=1/0/N:17,18,23,24,9,10,19,22,11,7,25,15,21,8,12,14,13,16,20,5,6,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:49SONNN2N2CC3CCC3C3C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3;s3;s8;s4s11;;s2s8;s13;s4s5s13;s9;s10;s12;s1s6s13;s1s15;s14s19;s15;s21;s5s6;s7;s7;s9;s9;s10;s10;s11;s4;s17;s17;s17;s18;s18;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.517428 0.000000 9.849873 4.076463 0.000000 5.068821 5.584889 5.110424 0.000000 4.465223 6.443047 7.115451 2.382892 0.000000 2.731479 8.868735 9.217418 4.213401 2.427957 0.000000 9.875905 2.773764 1.501565 4.957507 6.584862 8.840830 0.000000 8.730222 2.365939 2.473488 3.716236 5.190085 7.513932 1.506962 0.000000 10.247584 4.260083 1.502983 5.470592 7.552395 9.672827 2.467463 3.056977 0.000000 10.936351 5.095967 1.501825 6.414582 8.405598 10.431633 2.471396 3.785341 2.481432 0.000000 7.402599 3.635903 2.916910 2.425239 4.208892 6.397893 2.534111 1.392541 3.515129 4.263188 0.000000 6.423909 4.151133 4.285264 1.437909 2.914962 5.180582 3.830765 2.436253 4.656951 5.667227 1.412944 0.000000 2.613267 7.942181 7.371860 2.456926 2.436953 2.469357 7.324029 6.135725 7.757370 8.553398 4.819281 3.819795 0.000000 9.145864 1.380460 3.702886 4.207182 5.151648 7.574171 2.534942 1.414899 3.976475 4.965186 2.404633 2.771875 6.564572 0.000000 2.603518 8.714233 7.475104 3.145942 3.850124 3.687118 7.712570 6.696584 7.798040 8.551562 5.315020 4.581674 1.456555 7.342121 0.000000 3.950601 6.569736 6.451669 1.386329 1.379906 2.827655 6.200204 4.906097 6.853835 7.717751 3.684380 2.524388 1.434839 5.200085 2.651016 0.000000 10.141685 5.727667 2.486701 5.793140 8.072028 9.969948 3.800125 4.260838 1.529334 3.079440 4.299735 5.325958 7.819541 5.281806 7.579496 7.157794 0.000000 10.642442 5.768907 2.485614 6.480219 8.334537 10.202988 3.075071 4.250972 3.808245 1.529345 4.501536 5.878884 8.400009 5.512455 8.388912 7.654387 4.271029 0.000000 7.010840 3.692506 5.093634 2.492656 2.909176 5.311416 4.341724 2.835256 5.305059 6.508084 2.445832 1.402216 4.515731 2.412306 5.511999 3.109330 6.171370 6.840605 0.000000 1.744067 8.926772 8.694778 3.699842 2.726930 1.354511 8.532918 7.289966 9.116141 9.869685 6.034953 4.931938 1.418836 7.571430 2.383246 2.408168 9.228371 9.642322 5.378801 0.000000 1.761401 10.046354 8.786176 4.464253 4.750073 3.853064 9.048737 8.044934 9.117116 9.806331 6.661948 5.900852 2.352011 8.670255 1.364218 3.757268 8.816169 9.566025 6.756322 2.519576 0.000000 8.397752 2.432135 4.858659 3.755432 4.190765 6.603270 3.833293 2.461889 5.019990 6.212359 2.810009 2.418233 5.896448 1.397643 6.854624 4.482632 6.154127 6.684308 1.397517 6.750802 8.124089 0.000000 4.044508 8.322262 6.512007 3.098727 4.629549 5.030732 6.996621 6.164276 6.740983 7.522553 4.803694 4.394889 2.595193 6.999761 1.487021 3.264260 6.329145 7.459599 5.529060 3.797733 2.510629 6.748923 0.000000 2.773125 11.234715 9.575802 5.702175 6.211746 5.241482 10.018550 9.137275 9.859549 10.484873 7.748356 7.130570 3.792156 9.872334 2.570905 5.159807 9.352831 10.221972 8.073885 3.943884 1.472115 9.418130 3.130216 0.000000 3.943968 7.674027 8.451180 3.624467 1.364654 1.363000 7.908362 6.526402 8.910118 9.709543 5.553224 4.278904 2.753222 6.428280 4.188725 2.362050 9.387417 9.552420 4.179566 2.286426 4.730783 5.391811 5.292824 6.189804 0.000000 9.986238 3.297210 2.138560 5.282863 6.744258 8.922754 1.117062 2.136380 3.421101 2.587297 2.953101 4.232871 7.512251 3.107482 7.931451 6.417790 4.616046 2.626017 4.797798 8.655239 9.223105 4.341393 7.298249 10.198144 8.003532 0.000000 10.833452 2.294311 2.193469 5.834430 7.327046 9.660910 1.115735 2.161898 2.699072 2.876424 3.434313 4.591532 8.251037 2.629596 8.698068 7.059093 4.189950 3.710596 4.829088 9.432751 10.047193 4.022692 7.991466 11.040446 8.647416 1.784575 0.000000 11.320407 4.299094 2.188070 6.472289 8.454027 10.646108 2.866269 3.681037 1.111178 2.709211 4.413931 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2.460151 5.330361 6.240937 2.798998 2.438594 5.982749 1.411818 6.911878 4.552809 6.413918 6.606004 1.410650 6.855293 8.218248 0.000000 4.143669 8.300776 6.074789 3.150997 4.694146 5.106184 6.698395 5.992891 6.196584 6.965236 4.617029 4.378478 2.650685 6.963804 1.517576 3.335739 5.573017 6.935307 5.652619 3.863834 2.538370 6.816593 0.000000 2.860351 11.274981 9.181669 5.740697 6.276337 5.329794 9.825813 9.047765 9.209068 9.997135 7.648203 7.138337 3.840979 9.893447 2.612689 5.221480 8.392617 9.874756 8.201982 4.024950 1.508051 9.517213 3.131197 0.000000 3.986253 7.968564 8.569788 3.614305 1.363741 1.359106 8.233152 6.781765 8.717176 9.888186 5.750646 4.360598 2.754885 6.666790 4.197158 2.349568 8.899117 9.965338 4.214355 2.274965 4.755533 5.521274 5.350105 6.254719 0.000000 10.445765 3.032606 2.115113 5.468663 7.320473 9.554009 1.106703 2.148159 3.386817 2.526469 3.135163 4.388619 7.834505 2.962021 8.041509 6.796483 4.634140 2.713694 4.838890 9.126438 9.404989 4.248591 7.152723 10.256919 8.671702 0.000000 10.842901 2.488237 2.167654 5.777319 7.522446 9.824626 1.115876 2.161206 2.647329 2.943921 3.391089 4.587938 8.197126 2.704943 8.477099 7.089589 4.166844 3.881196 4.864819 9.463881 9.855096 4.085848 7.633079 10.751171 8.878513 1.768989 0.000000 10.883054 4.931086 2.163778 6.353489 8.381550 10.393534 2.883829 3.828664 1.119542 2.696844 4.347129 5.586643 8.450206 4.783828 8.378472 7.655914 2.189848 4.208956 6.275782 9.788449 9.648224 5.921563 7.297177 10.280153 9.684014 3.737100 2.655103 0.000000 9.308191 4.240525 2.102194 4.717078 6.648677 8.664498 2.512131 2.696014 1.105460 3.400201 2.908448 3.967564 6.829293 3.661003 6.912192 5.970622 2.163270 4.617163 4.678257 8.122933 8.213164 4.537964 6.013572 9.002450 7.935242 3.593205 2.616439 1.783331 0.000000 11.824321 5.073354 2.163039 7.151222 9.290074 11.371683 2.669905 4.168917 2.923905 1.119785 4.896589 6.311386 9.345132 5.178677 9.215983 8.535330 3.843480 2.190027 7.014092 10.736356 10.506919 6.519639 8.023393 11.079334 10.640386 2.623651 2.737953 2.715649 3.785998 0.000000 10.946488 6.154177 2.106122 6.738066 9.046178 10.885543 3.390155 4.603211 2.549197 1.104884 4.838964 6.224051 8.652039 5.881454 8.274749 8.084311 2.704280 2.161274 7.217527 10.075371 9.471886 7.057266 6.938254 9.860132 10.342062 3.602995 3.795560 2.694430 3.618817 1.780780 0.000000 7.375654 4.546007 2.456214 2.644917 4.926237 6.854308 2.712519 2.134700 3.007372 3.684326 1.098590 2.205435 4.821543 3.400775 4.884373 4.020540 3.401684 3.963141 3.458137 6.199535 6.251376 3.897026 4.002084 7.121320 6.230010 3.260866 3.670508 4.071654 2.802695 4.540501 4.130179 0.000000 5.125646 6.072811 4.677493 1.019806 3.267938 4.760575 4.883699 3.885396 4.931260 5.851904 2.479687 2.057401 2.572840 4.699169 2.740312 2.038487 4.883103 5.952358 3.374179 3.973001 4.129218 4.495168 2.322957 5.203049 4.386332 5.380720 5.772806 6.028469 4.506609 6.772294 6.140002 2.257916 0.000000 8.300256 6.351918 2.784493 4.648452 6.894194 8.424968 4.005800 4.208803 2.184137 3.581339 3.647779 4.602835 6.161812 5.499333 5.716993 5.809056 1.104941 4.437213 5.809977 7.535528 6.861434 6.172975 4.470891 7.302914 8.059454 4.783986 4.587152 3.108731 2.507888 4.455706 3.232744 2.796095 3.943687 0.000000 10.012954 6.879181 2.848743 6.304403 8.586011 10.192187 4.282232 5.041551 2.210635 2.929154 4.889479 6.069731 7.908406 6.341815 7.397977 7.530184 1.104998 4.008585 7.184934 9.296097 8.496766 7.286811 6.054896 8.789076 9.791900 4.923989 4.652333 2.576661 3.103429 3.612324 2.130390 4.070065 5.611537 1.786424 0.000000 9.602976 6.718619 3.479046 5.984767 8.041556 9.619453 4.607480 5.010857 2.185396 4.139103 4.806147 5.755005 7.519898 6.117007 7.159780 7.096884 1.105850 5.389600 6.739809 8.818906 8.246776 6.884236 6.025304 8.663385 9.192170 5.525442 4.782049 2.511468 2.495842 4.668196 3.627857 4.212374 5.435506 1.794211 1.783154 0.000000 9.905787 6.198165 2.776441 5.909916 8.168068 9.891518 3.585572 4.392816 4.005239 2.182647 4.322970 5.555983 7.679777 5.684680 7.300649 7.180112 4.200355 1.104042 6.625816 9.068121 8.470118 6.664870 6.028130 8.883319 9.409181 3.278129 4.486232 4.618567 4.737727 3.107479 2.506480 3.559912 5.290307 4.056053 3.899209 5.301751 0.000000 10.849063 5.128998 2.836641 6.361872 8.420495 10.405233 2.920833 3.932415 4.286326 2.207611 4.378327 5.641160 8.435349 4.950965 8.335482 7.667596 5.041490 1.104982 6.392112 9.778646 9.596094 6.085176 7.235952 10.202982 9.718130 2.138706 3.656137 4.672822 4.896371 2.573999 3.099595 4.019679 5.997908 5.105417 4.901309 6.098385 1.785913 0.000000 11.696641 6.622624 3.475331 7.533055 9.752858 11.596125 4.128846 5.333711 4.632380 2.187496 5.655843 6.985652 9.430521 6.480707 9.084270 8.845764 5.013694 1.106078 7.893199 10.820750 10.257633 7.660140 7.795964 10.636603 11.033687 3.614556 4.705926 4.845369 5.525484 2.512011 2.495551 5.044810 6.983943 5.223364 4.490840 6.036815 1.796186 1.782992 0.000000 6.697355 4.664574 6.220451 2.770890 2.221544 4.609962 5.476275 3.951383 6.482489 7.581875 3.434773 2.169368 4.320632 3.451963 5.525174 2.889621 7.177125 7.816830 1.089976 4.916958 6.680965 2.189690 5.877038 8.106681 3.350764 5.906889 5.936289 7.285321 5.631981 8.099403 8.251201 4.359417 3.762357 6.636194 8.110626 7.573281 7.581288 7.402657 8.912241 0.000000 9.184141 2.735056 5.934481 4.679048 4.737933 7.107999 4.734208 3.453782 6.270016 7.176096 3.897306 3.430825 6.703689 2.179562 7.753941 5.253368 7.411715 7.543313 2.167670 7.419729 9.011220 1.098311 7.786135 10.366452 5.810673 5.054049 4.796667 6.759783 5.444584 7.351553 8.027078 4.995273 5.478032 7.219872 8.296894 7.824435 7.666946 6.949559 8.567900 2.516508 0.000000 4.758690 7.798812 5.566434 2.966633 4.734334 5.437427 6.128916 5.481218 5.945084 6.365447 4.143702 4.041097 3.011137 6.495168 2.189515 3.397000 5.483283 6.146341 5.353651 4.293097 3.270752 6.437345 1.108369 3.874666 5.524601 6.441110 7.139787 7.058117 5.851461 7.432545 6.439774 3.486830 2.089050 4.413076 5.889715 6.118181 5.208260 6.371457 7.000843 5.678877 7.432721 0.000000 4.761079 7.774755 5.442744 2.958979 4.722650 5.432263 6.129646 5.466384 5.353299 6.427262 4.137423 4.024794 3.006681 6.469917 2.189148 3.387794 4.677012 6.631041 5.324462 4.290612 3.273908 6.405840 1.108303 3.884905 5.515110 6.724229 6.978768 6.429773 5.119902 7.447457 6.350361 3.500895 2.097140 3.589240 5.259519 5.027436 5.820927 6.996311 7.524411 5.646330 7.396805 1.801440 0.000000 4.438610 9.241091 6.648690 4.247286 5.739771 5.890475 7.437137 6.883569 6.730955 7.381144 5.547332 5.437281 3.542315 7.938305 2.170818 4.398505 5.899093 7.304876 6.738117 4.572842 2.644250 7.870995 1.101983 2.651502 6.292817 7.867483 8.378998 7.800315 6.676646 8.472417 7.213077 4.808998 3.382263 4.803905 6.227544 6.316325 6.331479 7.721707 8.061469 6.978904 8.858765 1.768954 1.771027 0.000000 3.552887 11.398933 9.142865 5.990518 6.708039 5.909075 9.818435 9.129605 9.317532 9.829943 7.748884 7.347197 4.296700 10.041030 3.013347 5.599539 8.506867 9.550957 8.470388 4.605215 2.172651 9.746378 3.237412 1.106773 6.770776 10.144355 10.802689 10.397999 9.216425 10.933646 9.695308 7.149002 5.374146 7.413502 8.795501 8.892905 8.512037 9.877044 10.246022 8.445198 10.629942 3.712056 4.156609 2.610056 0.000000 3.644536 11.272247 8.901260 5.901295 6.687486 5.959893 9.670720 8.994220 8.788250 9.689157 7.621146 7.245296 4.268549 9.919148 2.941737 5.552070 7.834466 9.687306 8.382091 4.640996 2.171168 9.645336 3.077650 1.105997 6.790694 10.175972 10.552571 9.818851 8.624373 10.766212 9.445751 7.009963 5.262969 6.776216 8.196887 8.013653 8.714298 10.120276 10.421678 8.378699 10.537912 3.969754 3.586353 2.400391 1.786074 0.000000 2.837285 12.232162 10.260552 6.629526 6.871558 5.559484 10.878665 10.050812 10.254623 11.095180 8.646555 8.046853 4.517247 10.837350 3.488738 5.953939 9.426262 10.974395 9.028650 4.371368 2.169738 10.378471 4.201495 1.102665 6.645701 11.318470 11.791347 11.319111 10.010800 12.174484 10.952883 8.168929 6.178951 8.344617 9.835665 9.643948 9.980048 11.290538 11.733518 8.835474 11.177765 4.945819 4.913516 3.746853 1.780116 1.778867 0.000000 4.864463 8.169174 9.258128 4.467596 2.092390 2.092512 8.779653 7.281623 9.408360 10.601420 6.396899 4.976544 3.848583 6.960142 5.289886 3.322285 9.707150 10.697438 4.526882 3.267656 5.799464 5.689587 6.432540 7.286698 1.093824 9.197725 9.345409 10.323001 8.567813 11.285538 11.118489 7.001613 5.325940 8.926762 10.633984 9.978415 10.209604 10.373456 11.775936 3.514605 5.771596 6.572412 6.561557 7.384953 7.810927 7.840305 7.611855 0.000000 11.068808 0.989061 5.239585 6.121887 6.829825 9.258865 3.813237 3.250812 5.657254 6.196506 4.407244 4.700796 8.450547 1.988662 9.259816 7.045476 7.087132 6.690818 3.937811 9.381381 10.608178 2.535154 8.940983 11.828706 8.021133 3.979900 3.434373 5.805594 5.057644 6.027080 7.138998 5.348447 6.656887 7.221898 7.813012 7.545199 7.146758 6.037658 7.568304 4.670508 2.366787 8.469321 8.435971 9.924534 11.993335 11.872201 12.746120 8.088692 0.000000 0.3139090 0.0982959 0.0790549 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= 292 292 292 292 293 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 102974 LenC2= 16823 LenP2D= 50885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.44D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 293 293 293 293 293 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1428.74879117420 -1428.86291889801 -0.114127723808 -1429.19974294277 -0.336824044768 -1429.21674468707 -0.017001744299 -1429.23626764184 -0.019522954771 -1429.24028938516 -0.004021743318 -1429.24058843253 -0.000299047371 -1429.24061695221 -0.000028519680 -1429.24062385262 -0.000006900405 -1429.24078542605 -0.000161573432 -1429.24079415489 -0.000008728840 -1429.24079316869 0.000000986200 -1429.24079433331 -0.000001164623 -1429.24079434665 -0.000000013342 -1429.24079434735 -0.000000000694 -1429.24079434741 -0.000000000061 -1429.24079434744 -0.000000000025 -1429.24079435 17 1.423842724847e+03 -7.847037975478e+03 2.743241842677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 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. 1.32521777e+00 1.30096447e+00 -7.52867210e-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 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039751050 -0.003261045 0.008848099 0.021625643 -0.013694195 -0.001839631 0.014402619 -0.005591276 -0.002993619 0.003759369 -0.003802670 0.002682647 0.002997358 0.003243485 -0.001497697 -0.003568669 -0.011788607 0.002292955 0.003393797 0.005380349 0.006354066 0.004510244 -0.006891734 -0.002588776 -0.011076781 -0.002092569 0.003734532 -0.009961424 0.005899436 -0.003843652 -0.007477989 0.002169603 0.000129360 -0.010470280 0.014620141 0.002034829 -0.000228006 0.006409816 -0.001578564 -0.001681951 0.007327802 0.003088135 0.017195771 -0.012788260 0.000868098 -0.000858350 -0.007797572 -0.000784608 -0.000872447 0.001759395 -0.002143562 -0.000366135 0.001768936 0.002629820 -0.009993998 -0.008742256 -0.005775664 0.015611724 -0.015911572 -0.000335193 -0.003395812 -0.000549353 0.000444514 -0.002567034 0.001671428 0.000844570 0.006157401 0.012277475 -0.004957671 -0.004335915 0.019701098 -0.002373440 -0.000745050 0.005919258 -0.000187577 0.000522736 0.001947253 -0.006360332 -0.001652197 0.002410011 -0.000401689 0.004332831 -0.001417036 0.001007724 0.002441193 0.003051452 0.004004858 0.002839815 -0.003469744 -0.001403275 -0.001388158 -0.005437072 0.002766549 0.000618514 0.001843932 -0.000049349 -0.001020825 -0.010015057 -0.000764897 -0.004455759 -0.001318352 0.001877407 0.004143807 0.004186436 0.000368014 0.001083454 0.000743771 -0.007251040 -0.003372146 0.002390357 -0.002164266 0.001261081 -0.004262752 0.003436866 0.005351219 0.003537397 0.003918154 0.000974169 0.002891720 0.002029140 0.000557852 -0.006620431 -0.002753842 0.001775687 0.004003041 0.002619348 0.003384021 -0.000080710 -0.003397744 -0.000564605 0.001719689 0.000382332 0.001268092 0.003015593 0.001526861 0.000915529 0.002099721 -0.001893690 -0.001325172 -0.001982195 0.000553320 -0.000251650 0.005853478 -0.000722800 0.000257478 -0.000327616 -0.000379619 0.039751050 0.006568255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1429.25724180067 -1429.25724735693 -0.000005556267 -1429.25724729970 0.000000057233 -1429.25724738774 -0.000000088041 -1429.25724739295 -0.000000005208 -1429.25724739409 -0.000000001136 -1429.25724739417 -0.000000000089 -1429.25724739416 0.000000000009 -1429.25724739 8 1.423101935725e+03 -7.822066860559e+03 2.731048210160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.114463 -18.792098 -14.043590 -13.999436 -13.995691 -13.987595 -9.995528 -9.967436 -9.961181 -9.958244 -9.948118 -9.946118 -9.931317 -9.930880 -9.919574 -9.918668 -9.918339 -9.916879 -9.914134 -9.911786 -9.906691 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0.160729 0.165683 0.168572 0.171164 0.173188 0.177487 0.178889 0.182011 0.187519 0.190591 0.194602 0.200949 0.203624 0.207824 0.212004 0.223092 0.226168 0.228524 0.234067 0.238735 0.240690 0.253539 0.255281 0.263242 0.264261 0.268244 0.275227 0.276244 0.278956 0.285798 0.286694 0.298046 0.298747 0.304954 0.308220 0.315866 0.320028 0.326367 0.327201 0.331408 0.335752 0.337453 0.351854 0.355340 0.359849 0.365418 0.371897 0.374394 0.378590 0.381180 0.388251 0.392717 0.398967 0.401043 0.403919 0.407160 0.417574 0.421803 0.428740 0.430469 0.436514 0.443061 0.448067 0.449879 0.456418 0.462737 0.471243 0.475916 0.489373 0.496028 0.504639 0.511485 0.524119 0.530900 0.532382 0.543078 0.553591 0.576126 0.578405 0.586055 0.587226 0.601609 0.605856 0.625643 0.631259 0.644655 0.648681 0.649757 0.661169 0.674684 0.699082 0.717071 0.723779 0.734661 0.737999 0.764598 0.769517 0.781466 0.806891 0.810503 0.839515 0.842855 0.868934 0.885624 0.891424 0.894871 0.895571 0.904651 0.918960 0.925548 0.953562 0.958160 0.966661 0.973787 0.981060 1.006642 1.013154 1.017706 1.023819 1.044612 1.053747 1.057416 1.063040 1.073740 1.076917 1.087340 1.089697 1.101664 1.112409 1.114968 1.121119 1.137871 1.142524 1.145911 1.161971 1.185706 1.196407 1.206482 1.214234 1.226872 1.270446 1.281913 1.315365 1.318901 1.362786 1.379897 1.383298 1.441550 1.461709 1.471009 1.495982 1.540707 1.556205 1.736034 5.095921 5.121753 5.252934 7.492542 22.311224 22.357308 22.489128 22.513914 22.543120 22.556777 22.559956 22.593669 22.605583 22.610989 22.621261 22.631687 22.644504 22.655791 22.695501 22.704559 22.727561 22.765587 22.803337 31.511067 31.536461 31.549218 31.569763 41.521436 191.765921 121.095722 29.117053 22.044380 22.045684 22.045159 22.049667 15.955733 15.953021 15.955710 15.955499 15.956428 15.955339 15.952754 15.954718 15.957063 15.955671 15.959057 15.959012 15.956203 15.953940 15.954341 15.952761 15.954065 15.957124 15.957126 18.391780 17.453690 17.459443 17.470362 2.577356 1.812477 1.909132 1.708903 1.876254 1.843166 1.656718 1.676931 1.717694 1.552006 1.391876 1.675364 1.572252 1.728253 1.635164 1.504837 1.742591 1.659788 1.537821 1.467816 1.735876 1.425666 1.549760 1.610631 1.367619 1.644598 1.505331 1.374514 1.280923 1.170095 0.974583 1.282815 1.390554 1.071395 1.076265 1.215422 1.431078 1.055637 1.060644 1.280607 1.232894 1.239554 1.321040 1.452813 1.358017 1.274674 1.619182 1.303381 1.540319 1.391020 1.335772 1.273736 1.875319 1.345641 1.322407 1.583663 1.370830 1.365592 1.589815 1.985273 1.632430 1.195352 1.522650 1.950602 1.699058 1.691022 1.677299 1.837393 1.402049 1.958160 1.660646 1.835803 1.442765 1.346498 2.253517 1.236019 1.285603 1.694914 1.480361 1.205002 1.371884 1.056126 1.350507 1.566490 1.516298 1.282592 1.136147 1.320116 1.236374 1.279588 1.287355 1.520913 1.493123 1.323909 1.658331 1.053011 1.433251 1.654733 1.164647 1.389731 1.242328 1.134200 1.287319 1.391312 1.372812 1.641047 1.394914 1.436464 1.351610 1.436377 1.541356 1.216791 1.869034 1.297635 1.742635 1.322049 1.330072 1.462992 1.454416 1.386337 1.551468 1.479806 1.431473 1.314654 1.341657 1.535228 1.271502 1.708286 1.633417 1.636416 1.511465 1.646745 1.585339 1.515827 1.710587 2.182078 1.592409 2.045634 2.033104 1.933675 1.716015 1.598898 2.131181 1.938223 2.277754 2.262048 1.615313 1.833508 2.372189 1.839537 2.008374 1.983205 2.074435 1.879687 2.385753 2.611194 2.260152 2.391951 2.044154 1.897845 1.977376 2.429010 2.112743 1.815918 1.899871 2.307648 2.262359 2.468999 2.277751 2.536282 2.306448 2.477510 2.406525 2.015120 2.856394 2.283317 2.594613 2.789793 2.535305 2.188667 2.500020 2.780740 2.526686 2.096371 2.617381 2.399350 2.339224 2.377292 2.225121 2.209240 2.383862 2.317175 2.401288 2.507403 2.610000 2.766871 3.010630 2.902309 2.991691 2.767366 2.877071 2.964860 2.563253 2.676534 2.891083 2.783320 2.794567 2.894446 2.783579 2.666366 2.728846 2.569435 2.700362 2.793733 2.739038 2.687947 2.772480 2.712268 2.864373 2.784652 2.718072 2.769848 2.639152 2.694724 2.593135 2.810726 2.747595 2.950257 3.017494 3.016637 2.713005 2.745448 3.021427 2.809432 2.740127 2.745850 2.979881 2.827807 2.946912 2.987660 2.956040 3.022273 3.597293 3.411490 3.653337 3.824781 3.952640 5.036619 13.839544 13.888197 13.866272 29.834269 57.408827 57.410784 57.396513 57.402912 57.415489 57.410996 57.410077 57.406408 57.398372 57.407650 57.387127 57.383601 57.383455 57.397883 57.399222 57.394258 57.398268 57.388634 57.385215 80.069882 80.070336 80.071730 80.069773 105.845330 495.351829 1.423101935725D+03 PT9212.500S Mon Apr 9 16:16:37 2018 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 S O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.344029 -0.437010 -0.136421 -0.482997 -0.088266 0.030107 -0.497381 0.377138 -0.309119 -0.298574 -0.617822 0.535425 0.162305 0.083747 0.430601 0.111967 -0.703182 -0.697511 -0.328804 -0.463680 -0.290362 -0.413777 -0.837199 -0.783882 -0.392396 0.213753 0.248929 0.191734 0.223631 0.187216 0.199138 0.269498 0.303624 0.225785 0.210685 0.215295 0.227348 0.215878 0.214355 0.284999 0.226001 0.213763 0.256206 0.248810 0.243011 0.238752 0.244532 0.242078 0.358044 0.00000 -13.98759 -9.99553 -9.96744 -9.96118 -9.95824 -9.94812 -9.94612 -9.93132 -9.93088 -9.91957 -9.91867 -9.91834 -9.91688 -9.91413 -9.91179 -9.90669 -9.90133 -9.89640 -9.88604 -9.88326 -7.71624 -5.73811 -5.73375 -5.72741 -0.96754 -0.91651 -0.87848 -0.83622 -0.81782 -0.79711 -0.77016 -0.71533 -0.71088 -0.69796 -0.68663 -0.67731 -0.65596 -0.65306 -0.62617 -0.60522 -0.58752 -0.58247 -0.56247 -0.55877 -0.53039 -0.50956 -0.50317 -0.49004 -0.48580 -0.47096 -0.45390 -0.43857 -0.42557 -0.42433 -0.41138 -0.40961 -0.40152 -0.39874 -0.38951 -0.38586 -0.38449 -0.38163 -0.38115 -0.37420 -0.36676 -0.36186 -0.35257 -0.34869 -0.34777 -0.34151 -0.33811 -0.33706 -0.32592 -0.31941 -0.31596 -0.31069 -0.30914 -0.30665 -0.29770 -0.29565 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0.28203 0.50863 0.22846 0.49962 0.15713 0.51007 0.27659 0.51249 0.27811 0.50932 0.27732 0.50939 0.26854 0.51242 0.27426 0.50943 0.28241 0.50413 0.17487 0.51337 0.27094 0.50811 0.25675 0.50808 0.25817 0.51103 0.23044 0.50560 0.25248 0.50631 0.25671 0.50887 0.25033 0.51636 0.23786 0.48457 0.15902 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 S O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.292170 -0.439038 -0.136545 -0.471461 -0.097390 0.029880 -0.474908 0.374699 -0.325146 -0.309333 -0.648526 0.482435 0.168054 0.064552 0.435852 0.121265 -0.681821 -0.674149 -0.321768 -0.439280 -0.287142 -0.382598 -0.855764 -0.771493 -0.395325 0.226769 0.233985 0.191815 0.230506 0.188067 0.199835 0.262911 0.343257 0.213342 0.209399 0.213352 0.222064 0.213320 0.208164 0.320998 0.215688 0.235136 0.233757 0.258526 0.241922 0.236983 0.240800 0.245778 0.356403 0.00000 1.45601378e+00 1.37611393e+00 -3.23036355e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7008 3.4977 -0.0821 5.0928 -168.7285 -132.5338 -160.0200 -16.8792 -2.6806 2.0049 -14.9677 21.2270 -6.2593 -16.8792 -2.6806 2.0049 196.0178 -109.4963 16.2484 33.3732 51.4692 10.8703 28.2184 -12.8348 -0.1908 0.5029 -13734.3610 -3489.2624 -715.2727 -64.1033 -22.7153 -132.0810 4.9879 -9.3182 -61.9620 -2496.3792 -2338.2994 -819.6728 16.1355 -33.8289 102.3940 0 -1429.2572474 7.973E-9 1.964E-5 -11.128124,15.7817265,-4.6536026,-12.5492872,-1.9929356,1.4906296 C01 [X(C19H24N4O1S1)] 1.4560138 1.3761139 -0.0323036 @ 0.000068915 -0.000013839 0.000001120 -0.000033595 0.000007522 0.000002813 -0.000024179 0.000007455 0.000019637 -0.000033604 0.000017978 0.000001970 -0.000037313 -0.000012508 0.000009499 0.000017132 -0.000018774 0.000003430 0.000010382 -0.000009234 -0.000015284 -0.000007300 0.000024122 -0.000000599 -0.000003712 0.000010994 -0.000021763 0.000008954 0.000003951 -0.000004674 0.000002881 0.000010729 0.000014448 0.000039233 -0.000027547 0.000008629 0.000075644 -0.000043215 -0.000012448 0.000055328 -0.000032766 -0.000008954 0.000012270 0.000048730 -0.000002366 -0.000008921 0.000039273 -0.000031703 0.000006183 -0.000019858 -0.000006389 0.000006109 0.000011881 -0.000008507 -0.000008891 0.000004561 -0.000001182 -0.000103453 0.000038036 0.000023205 -0.000048285 -0.000026531 0.000010614 0.000000014 -0.000000427 -0.000003269 -0.000021983 -0.000032869 0.000008764 0.000007382 -0.000056782 0.000002933 0.000007888 0.000011203 0.000005530 -0.000004375 0.000004475 -0.000003531 0.000005151 -0.000001619 -0.000000665 0.000007178 0.000000424 -0.000004712 0.000004453 0.000004337 0.000005858 0.000000046 -0.000003071 -0.000005081 -0.000003137 -0.000004575 -0.000002499 -0.000007654 -0.000002526 -0.000003048 0.000001499 -0.000009311 0.000011801 -0.000010736 0.000004326 0.000001233 0.000000360 0.000006858 -0.000001333 -0.000004091 0.000000040 -0.000002018 -0.000005544 0.000002490 -0.000001226 -0.000000307 -0.000004357 0.000001588 -0.000000502 0.000001990 -0.000003712 0.000009965 0.000005382 0.000003235 0.000006611 -0.000004515 0.000001253 0.000005849 0.000008035 0.000000573 0.000006706 -0.000007286 -0.000006511 -0.000001318 0.000008668 0.000001783 -0.000003928 0.000015606 0.000007188 0.000008202 0.000014463 0.000006188 -0.000008157 0.000005280 -0.000006638 0.000001675 0.000000074 0.000004444 0.000004974 0.000012731 0.000000377 332.29449999999974 AuxInfo=1/0/N:17,18,23,24,9,10,19,22,11,7,25,15,21,8,12,14,13,16,20,5,6,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:49SONNN2N2CC3CCC3C3C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3;s3;s8;s4s11;;s2s8;s13;s4s5s13;s9;s10;s12;s1s6s13;s1s15;s14s19;s15;s21;s5s6;s7;s7;s9;s9;s10;s10;s11;s4;s17;s17;s17;s18;s18;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000290204 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H24N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.29449999999974 0 1 AuxInfo=1/0/N:17,18,23,24,9,10,19,22,11,7,25,15,21,8,12,14,13,16,20,5,6,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:49SONNN2N2CC3CCC3C3C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3;s3;s8;s4s11;;s2s8;s13;s4s5s13;s9;s10;s12;s1s6s13;s1s15;s14s19;s15;s21;s5s6;s7;s7;s9;s9;s10;s10;s11;s4;s17;s17;s17;s18;s18;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3887.inp" -scrdir="/scratch/" chk=000290204-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 000290204 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 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000216 0.000043 0.044157 0.014638 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.136015e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2238.6595025004 306 708 306 95 95 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.29449999999974 AuxInfo=1/0/N:17,18,23,24,9,10,19,22,11,7,25,15,21,8,12,14,13,16,20,5,6,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:49SONNN2N2CC3CCC3C3C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3;s3;s8;s4s11;;s2s8;s13;s4s5s13;s9;s10;s12;s1s6s13;s1s15;s14s19;s15;s21;s5s6;s7;s7;s9;s9;s10;s10;s11;s4;s17;s17;s17;s18;s18;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.733724 0.000000 9.748974 4.262979 0.000000 5.138538 5.661550 5.053009 0.000000 4.529716 6.699272 7.231755 2.376840 0.000000 2.776712 9.133859 9.267242 4.220734 2.436986 0.000000 9.995594 2.827311 1.485203 4.971095 6.869478 9.108899 0.000000 8.859979 2.412913 2.512777 3.731112 5.420599 7.728530 1.525056 0.000000 9.804713 4.752883 1.490989 5.308888 7.419135 9.378209 2.458546 3.155065 0.000000 10.834534 5.209969 1.488269 6.327432 8.559661 10.534104 2.470577 3.791853 2.484975 0.000000 7.498427 3.694557 2.884882 2.415163 4.395533 6.561896 2.559914 1.406253 3.399267 4.225780 0.000000 6.515211 4.240994 4.296128 1.426046 2.998347 5.256118 3.877237 2.474141 4.643969 5.643251 1.421786 0.000000 2.678850 8.072820 7.242924 2.460411 2.449581 2.488794 7.365629 6.187093 7.373093 8.415392 4.839872 3.841649 0.000000 9.321657 1.414427 3.813141 4.249683 5.362924 7.785968 2.555839 1.419995 4.301136 5.008818 2.422222 2.827339 6.658764 0.000000 2.683531 8.753512 7.177221 3.145016 3.863287 3.719664 7.579748 6.624141 7.278830 8.200197 5.219351 4.559507 1.460697 7.354039 0.000000 4.024915 6.722347 6.433317 1.384181 1.371704 2.836953 6.321467 5.010811 6.620184 7.703003 3.762099 2.560992 1.450757 5.315596 2.667302 0.000000 9.357038 6.196705 2.531690 5.486470 7.690672 9.353655 3.811358 4.322819 1.540366 3.163001 4.112704 5.210532 7.165462 5.563691 6.795370 6.699453 0.000000 10.772218 5.732814 2.525613 6.461906 8.672612 10.560218 3.158507 4.269829 3.825093 1.540587 4.550176 5.882333 8.432045 5.464342 8.168596 7.788873 4.323192 0.000000 7.154499 3.765463 5.165214 2.519780 2.934626 5.370646 4.386399 2.861524 5.486296 6.520496 2.450109 1.418078 4.590780 2.456379 5.589402 3.151508 6.278494 6.797738 0.000000 1.805200 9.113679 8.628104 3.701209 2.728841 1.359920 8.669673 7.409498 8.729639 9.823490 6.116317 4.973700 1.426344 7.714330 2.410508 2.413658 8.530513 9.821673 5.445668 0.000000 1.818137 10.126108 8.498617 4.487073 4.783401 3.895666 8.955211 8.012951 8.557738 9.466972 6.608291 5.911232 2.371520 8.721746 1.388962 3.793340 7.950533 9.391817 6.862649 2.557497 0.000000 8.563625 2.479812 4.956523 3.780064 4.299441 6.733055 3.856665 2.460151 5.330360 6.240936 2.798998 2.438594 5.982750 1.411817 6.911878 4.552809 6.413918 6.606004 1.410651 6.855294 8.218248 0.000000 4.143669 8.300776 6.074789 3.150996 4.694146 5.106184 6.698396 5.992891 6.196583 6.965236 4.617029 4.378478 2.650684 6.963803 1.517576 3.335739 5.573017 6.935308 5.652618 3.863833 2.538369 6.816593 0.000000 2.860351 11.274981 9.181669 5.740697 6.276336 5.329794 9.825814 9.047765 9.209068 9.997135 7.648203 7.138337 3.840979 9.893447 2.612689 5.221480 8.392616 9.874757 8.201981 4.024949 1.508051 9.517213 3.131197 0.000000 3.986252 7.968565 8.569788 3.614305 1.363741 1.359105 8.233153 6.781765 8.717176 9.888186 5.750647 4.360598 2.754884 6.666790 4.197158 2.349568 8.899116 9.965339 4.214355 2.274965 4.755533 5.521275 5.350104 6.254718 0.000000 10.445766 3.032606 2.115114 5.468663 7.320473 9.554008 1.106703 2.148159 3.386817 2.526469 3.135163 4.388619 7.834505 2.962021 8.041509 6.796483 4.634140 2.713694 4.838890 9.126438 9.404989 4.248590 7.152723 10.256919 8.671702 0.000000 10.842901 2.488237 2.167655 5.777320 7.522447 9.824626 1.115876 2.161206 2.647329 2.943921 3.391090 4.587939 8.197127 2.704944 8.477099 7.089589 4.166844 3.881195 4.864819 9.463881 9.855096 4.085847 7.633080 10.751171 8.878513 1.768989 0.000000 10.883054 4.931086 2.163777 6.353489 8.381550 10.393534 2.883829 3.828664 1.119542 2.696843 4.347129 5.586643 8.450206 4.783828 8.378472 7.655914 2.189848 4.208955 6.275782 9.788449 9.648224 5.921562 7.297176 10.280153 9.684014 3.737100 2.655102 0.000000 9.308191 4.240525 2.102194 4.717078 6.648677 8.664498 2.512131 2.696013 1.105460 3.400200 2.908448 3.967564 6.829294 3.661003 6.912192 5.970622 2.163270 4.617163 4.678257 8.122933 8.213164 4.537963 6.013572 9.002450 7.935242 3.593204 2.616438 1.783331 0.000000 11.824322 5.073353 2.163040 7.151222 9.290074 11.371683 2.669904 4.168917 2.923906 1.119786 4.896589 6.311386 9.345133 5.178677 9.215984 8.535330 3.843481 2.190026 7.014092 10.736357 10.506920 6.519639 8.023393 11.079335 10.640386 2.623651 2.737953 2.715649 3.785998 0.000000 10.946489 6.154177 2.106122 6.738067 9.046179 10.885544 3.390155 4.603211 2.549197 1.104884 4.838964 6.224051 8.652040 5.881454 8.274750 8.084312 2.704281 2.161274 7.217527 10.075372 9.471887 7.057266 6.938255 9.860133 10.342063 3.602996 3.795559 2.694430 3.618817 1.780780 0.000000 7.375654 4.546006 2.456213 2.644917 4.926238 6.854308 2.712518 2.134699 3.007371 3.684325 1.098589 2.205435 4.821544 3.400774 4.884373 4.020540 3.401684 3.963141 3.458137 6.199536 6.251376 3.897025 4.002084 7.121321 6.230010 3.260865 3.670508 4.071653 2.802694 4.540501 4.130179 0.000000 5.125647 6.072811 4.677493 1.019806 3.267939 4.760575 4.883699 3.885396 4.931260 5.851903 2.479687 2.057401 2.572840 4.699168 2.740312 2.038487 4.883103 5.952358 3.374179 3.973001 4.129218 4.495168 2.322957 5.203049 4.386332 5.380720 5.772806 6.028469 4.506609 6.772294 6.140002 2.257917 0.000000 8.300256 6.351918 2.784492 4.648451 6.894194 8.424967 4.005799 4.208802 2.184137 3.581339 3.647778 4.602835 6.161812 5.499333 5.716993 5.809055 1.104941 4.437212 5.809976 7.535527 6.861433 6.172974 4.470891 7.302913 8.059453 4.783986 4.587152 3.108731 2.507888 4.455706 3.232744 2.796094 3.943686 0.000000 10.012954 6.879181 2.848742 6.304402 8.586011 10.192187 4.282232 5.041551 2.210636 2.929153 4.889479 6.069731 7.908406 6.341815 7.397977 7.530183 1.104999 4.008585 7.184933 9.296097 8.496766 7.286811 6.054896 8.789075 9.791900 4.923989 4.652333 2.576660 3.103429 3.612325 2.130391 4.070065 5.611536 1.786424 0.000000 9.602976 6.718619 3.479045 5.984767 8.041556 9.619453 4.607480 5.010857 2.185396 4.139103 4.806147 5.755005 7.519898 6.117007 7.159780 7.096884 1.105850 5.389599 6.739809 8.818906 8.246776 6.884236 6.025303 8.663385 9.192170 5.525442 4.782049 2.511468 2.495842 4.668197 3.627857 4.212374 5.435505 1.794211 1.783154 0.000000 9.905787 6.198165 2.776441 5.909916 8.168068 9.891518 3.585572 4.392815 4.005239 2.182647 4.322970 5.555983 7.679778 5.684680 7.300650 7.180112 4.200356 1.104043 6.625815 9.068121 8.470118 6.664869 6.028131 8.883320 9.409182 3.278129 4.486231 4.618567 4.737727 3.107479 2.506481 3.559912 5.290306 4.056053 3.899209 5.301752 0.000000 10.849063 5.128999 2.836641 6.361871 8.420495 10.405233 2.920833 3.932414 4.286326 2.207611 4.378326 5.641160 8.435349 4.950965 8.335482 7.667596 5.041490 1.104982 6.392112 9.778646 9.596093 6.085176 7.235951 10.202982 9.718131 2.138706 3.656138 4.672822 4.896371 2.573998 3.099595 4.019678 5.997907 5.105416 4.901309 6.098384 1.785912 0.000000 11.696642 6.622624 3.475331 7.533055 9.752858 11.596124 4.128846 5.333711 4.632380 2.187497 5.655843 6.985652 9.430521 6.480707 9.084270 8.845763 5.013695 1.106077 7.893198 10.820750 10.257633 7.660139 7.795964 10.636603 11.033687 3.614556 4.705926 4.845369 5.525484 2.512011 2.495551 5.044810 6.983943 5.223364 4.490840 6.036815 1.796186 1.782992 0.000000 6.697355 4.664574 6.220451 2.770890 2.221544 4.609962 5.476275 3.951383 6.482489 7.581874 3.434774 2.169368 4.320633 3.451963 5.525174 2.889622 7.177125 7.816830 1.089976 4.916958 6.680965 2.189690 5.877038 8.106681 3.350765 5.906888 5.936289 7.285321 5.631981 8.099402 8.251201 4.359417 3.762357 6.636193 8.110626 7.573281 7.581287 7.402657 8.912241 0.000000 9.184141 2.735056 5.934481 4.679048 4.737933 7.107999 4.734208 3.453783 6.270016 7.176096 3.897307 3.430825 6.703690 2.179562 7.753941 5.253368 7.411715 7.543313 2.167670 7.419729 9.011220 1.098311 7.786135 10.366452 5.810674 5.054049 4.796667 6.759784 5.444584 7.351553 8.027079 4.995272 5.478032 7.219872 8.296894 7.824435 7.666946 6.949559 8.567900 2.516507 0.000000 4.758690 7.798812 5.566434 2.966633 4.734334 5.437427 6.128916 5.481218 5.945083 6.365447 4.143702 4.041097 3.011137 6.495168 2.189515 3.397000 5.483283 6.146341 5.353650 4.293097 3.270753 6.437344 1.108370 3.874667 5.524601 6.441110 7.139787 7.058116 5.851460 7.432545 6.439774 3.486831 2.089050 4.413076 5.889714 6.118181 5.208260 6.371456 7.000843 5.678877 7.432721 0.000000 4.761079 7.774755 5.442744 2.958978 4.722650 5.432263 6.129646 5.466384 5.353299 6.427261 4.137422 4.024794 3.006681 6.469917 2.189148 3.387793 4.677012 6.631042 5.324461 4.290612 3.273907 6.405840 1.108303 3.884905 5.515109 6.724229 6.978769 6.429773 5.119902 7.447457 6.350362 3.500896 2.097139 3.589240 5.259519 5.027436 5.820927 6.996311 7.524411 5.646330 7.396805 1.801440 0.000000 4.438610 9.241092 6.648690 4.247286 5.739772 5.890476 7.437137 6.883569 6.730955 7.381144 5.547332 5.437281 3.542315 7.938305 2.170818 4.398506 5.899093 7.304877 6.738117 4.572843 2.644250 7.870996 1.101984 2.651503 6.292818 7.867484 8.378999 7.800315 6.676646 8.472418 7.213077 4.808999 3.382264 4.803905 6.227544 6.316325 6.331480 7.721706 8.061469 6.978904 8.858766 1.768955 1.771028 0.000000 3.552888 11.398933 9.142865 5.990518 6.708039 5.909076 9.818435 9.129605 9.317532 9.829943 7.748884 7.347197 4.296700 10.041030 3.013347 5.599539 8.506867 9.550958 8.470388 4.605215 2.172651 9.746378 3.237412 1.106773 6.770776 10.144355 10.802690 10.397998 9.216425 10.933646 9.695308 7.149003 5.374147 7.413502 8.795501 8.892904 8.512037 9.877044 10.246022 8.445198 10.629942 3.712056 4.156608 2.610055 0.000000 3.644536 11.272246 8.901259 5.901294 6.687486 5.959893 9.670720 8.994219 8.788249 9.689156 7.621145 7.245295 4.268549 9.919147 2.941737 5.552070 7.834465 9.687306 8.382090 4.640995 2.171168 9.645335 3.077649 1.105997 6.790693 10.175971 10.552571 9.818851 8.624372 10.766212 9.445750 7.009963 5.262968 6.776216 8.196886 8.013653 8.714298 10.120275 10.421678 8.378699 10.537911 3.969754 3.586352 2.400391 1.786074 0.000000 2.837285 12.232163 10.260552 6.629526 6.871558 5.559484 10.878666 10.050812 10.254623 11.095180 8.646555 8.046853 4.517247 10.837350 3.488738 5.953939 9.426262 10.974396 9.028650 4.371368 2.169739 10.378471 4.201495 1.102665 6.645701 11.318470 11.791348 11.319111 10.010800 12.174485 10.952884 8.168929 6.178951 8.344617 9.835665 9.643948 9.980048 11.290538 11.733518 8.835475 11.177765 4.945820 4.913516 3.746853 1.780116 1.778867 0.000000 4.864462 8.169174 9.258127 4.467595 2.092389 2.092511 8.779654 7.281623 9.408359 10.601420 6.396899 4.976544 3.848583 6.960141 5.289885 3.322285 9.707149 10.697438 4.526882 3.267656 5.799463 5.689588 6.432539 7.286698 1.093824 9.197725 9.345409 10.323000 8.567812 11.285538 11.118489 7.001613 5.325940 8.926761 10.633983 9.978415 10.209604 10.373456 11.775935 3.514606 5.771596 6.572411 6.561556 7.384953 7.810927 7.840304 7.611855 0.000000 11.068808 0.989060 5.239585 6.121888 6.829826 9.258865 3.813237 3.250812 5.657253 6.196505 4.407244 4.700796 8.450548 1.988662 9.259816 7.045476 7.087132 6.690818 3.937811 9.381382 10.608178 2.535154 8.940983 11.828706 8.021134 3.979900 3.434372 5.805594 5.057643 6.027079 7.138997 5.348446 6.656887 7.221897 7.813011 7.545199 7.146757 6.037657 7.568303 4.670508 2.366787 8.469320 8.435971 9.924534 11.993335 11.872201 12.746120 8.088692 0.000000 C19H24N4OS 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 0 332.29449999999974 AuxInfo=1/0/N:17,18,23,24,9,10,19,22,11,7,25,15,21,8,12,14,13,16,20,5,6,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:49SONNN2N2CC3CCC3C3C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3;s3;s8;s4s11;;s2s8;s13;s4s5s13;s9;s10;s12;s1s6s13;s1s15;s14s19;s15;s21;s5s6;s7;s7;s9;s9;s10;s10;s11;s4;s17;s17;s17;s18;s18;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3139090 0.0982959 0.0790549 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= 20503 NPrTT= 102974 LenC2= 16823 LenP2D= 50885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.44D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 293 293 293 293 293 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1428.78696792012 -1428.88573860688 -0.098770686753 -1429.21655943593 -0.330820829057 -1429.23559803319 -0.019038597256 -1429.25439850672 -0.018800473526 -1429.25681722213 -0.002418715411 -1429.25711399488 -0.000296772749 -1429.25713728948 -0.000023294600 -1429.25714376963 -0.000006480156 -1429.25723316071 -0.000089391074 -1429.25723985063 -0.000006689918 -1429.25723868108 0.000001169548 -1429.25724004444 -0.000001363358 -1429.25724006821 -0.000000023776 -1429.25724006920 -0.000000000985 -1429.25724006937 -0.000000000169 -1429.25724006930 0.000000000066 -1429.25724007 17 1.423101985253e+03 -7.822067112736e+03 2.731048384913e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 402653184 MDV= 402460031 LenX= 402460031 LenY= 402365954 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652384 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= 700000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 1.03D+03 1.83D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 3.07D+02 3.35D+00. 147 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 1.75D+00 1.31D-01. 147 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 1.31D-03 6.09D-03. 94 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 1.66D-07 4.10D-05. 15 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 1.68D-11 3.22D-07. 2 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 4.18D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 699 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.791 29.158 302.144 -5.048 5.813 144.486 743.532 58.502 585.583 -9.581 18.036 226.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8749.500S 2018-04-12T15:29:06.000+02:00 -88.11446 -18.79210 -14.04359 -13.99944 -13.99569 -13.98760 -9.99553 -9.96743 -9.96118 -9.95824 -9.94812 -9.94611 -9.93131 -9.93087 -9.91957 -9.91866 -9.91834 -9.91688 -9.91414 -9.91178 -9.90669 -9.90133 -9.89639 -9.88604 -9.88326 -7.71624 -5.73811 -5.73375 -5.72741 -0.96754 -0.91651 -0.87848 -0.83623 -0.81782 -0.79710 -0.77016 -0.71533 -0.71088 -0.69796 -0.68663 -0.67731 -0.65596 -0.65306 -0.62617 -0.60522 -0.58752 -0.58246 -0.56247 -0.55877 -0.53039 -0.50956 -0.50317 -0.49004 -0.48580 -0.47096 -0.45390 -0.43857 -0.42557 -0.42433 -0.41137 -0.40961 -0.40152 -0.39874 -0.38951 -0.38586 -0.38449 -0.38163 -0.38115 -0.37420 -0.36676 -0.36186 -0.35257 -0.34869 -0.34776 -0.34151 -0.33811 -0.33705 -0.32592 -0.31941 -0.31596 -0.31069 -0.30913 -0.30664 -0.29770 -0.29565 -0.28799 -0.28517 -0.24481 -0.24023 -0.23215 -0.21984 -0.20270 -0.20037 -0.16991 -0.16351 -0.06666 -0.05327 -0.03536 -0.01030 -0.00794 -0.00414 0.02870 0.04178 0.05181 0.08012 0.08340 0.08732 0.09067 0.09379 0.09584 0.10674 0.10949 0.11306 0.11587 0.12452 0.12617 0.13138 0.13416 0.13926 0.14635 0.14831 0.15303 0.15776 0.16073 0.16569 0.16857 0.17116 0.17319 0.17749 0.17889 0.18201 0.18752 0.19059 0.19460 0.20094 0.20362 0.20782 0.21201 0.22310 0.22617 0.22851 0.23406 0.23873 0.24069 0.25354 0.25526 0.26324 0.26426 0.26823 0.27522 0.27624 0.27896 0.28582 0.28670 0.29805 0.29875 0.30496 0.30822 0.31588 0.32002 0.32638 0.32721 0.33141 0.33574 0.33746 0.35185 0.35534 0.35984 0.36542 0.37191 0.37441 0.37858 0.38118 0.38825 0.39273 0.39899 0.40105 0.40392 0.40716 0.41758 0.42183 0.42874 0.43049 0.43651 0.44307 0.44807 0.44989 0.45643 0.46275 0.47124 0.47592 0.48937 0.49602 0.50465 0.51149 0.52412 0.53089 0.53237 0.54308 0.55360 0.57612 0.57839 0.58606 0.58723 0.60160 0.60586 0.62564 0.63125 0.64464 0.64863 0.64976 0.66117 0.67467 0.69907 0.71707 0.72378 0.73466 0.73798 0.76459 0.76952 0.78147 0.80688 0.81050 0.83949 0.84285 0.86893 0.88562 0.89143 0.89489 0.89556 0.90465 0.91897 0.92554 0.95356 0.95816 0.96668 0.97378 0.98105 1.00665 1.01315 1.01771 1.02383 1.04461 1.05374 1.05742 1.06304 1.07374 1.07691 1.08733 1.08970 1.10165 1.11240 1.11496 1.12111 1.13786 1.14252 1.14589 1.16196 1.18569 1.19641 1.20648 1.21422 1.22687 1.27045 1.28190 1.31537 1.31890 1.36276 1.37989 1.38330 1.44155 1.46171 1.47100 1.49598 1.54070 1.55621 1.73604 5.09592 5.12174 5.25290 7.49254 22.31123 22.35731 22.48913 22.51391 22.54312 22.55678 22.55996 22.59367 22.60559 22.61099 22.62126 22.63169 22.64450 22.65579 22.69550 22.70456 22.72756 22.76559 22.80334 31.51107 31.53646 31.54921 31.56976 41.52143 191.76592 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 S O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.292101 -0.439031 -0.136609 -0.471388 -0.097347 0.029828 -0.474896 0.374852 -0.325102 -0.309297 -0.648585 0.482380 0.167951 0.064442 0.435924 0.121197 -0.681780 -0.674096 -0.321842 -0.439159 -0.287090 -0.382596 -0.855773 -0.771564 -0.395296 0.226771 0.233994 0.191803 0.230495 0.188061 0.199813 0.262940 0.343258 0.213334 0.209391 0.213343 0.222047 0.213306 0.208152 0.321009 0.215693 0.235129 0.233756 0.258522 0.241930 0.237004 0.240814 0.245803 0.356410 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 S O N N N N C C C C C C C C C C C C C C C C C C C 0.292101 -0.082622 -0.136609 -0.128130 -0.097347 0.029828 -0.014131 0.374852 0.097196 0.078577 -0.385645 0.482380 0.167951 0.064442 0.435924 0.121197 -0.045712 -0.030591 -0.000834 -0.439159 -0.287090 -0.166903 -0.128366 -0.051816 -0.149492 0.00000 1.36987888e+00 -1.46011964e+00 7.91089544e-02 4.02791180e+02 2.91580793e+01 3.02144110e+02 -5.04800279e+00 5.81292745e+00 1.44486055e+02 -34.1386 -2.7590 0.0005 0.0007 0.0010 2.7645 6.4368 16.0447 26.5005 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -34.0492 15.9121 26.4524 36.8011 39.2117 49.8742 74.6676 76.4132 90.5104 111.2860 117.5525 144.8383 178.3931 184.4255 190.4328 200.5432 217.3027 230.6652 236.1220 254.4037 259.2082 285.2138 291.1855 300.7436 307.3632 326.0010 354.4802 358.3213 373.1688 413.5782 428.2087 440.2706 453.4936 465.8599 481.5367 495.6911 505.8523 523.4456 549.5432 574.7370 600.2942 606.8985 615.4395 642.5983 662.4703 706.1770 724.4958 752.5181 764.7534 776.3079 786.4118 796.7270 800.5252 806.1140 816.7809 891.2918 897.2839 912.5470 921.1081 926.6930 969.5577 982.7513 989.5507 998.9548 1017.7791 1023.6400 1040.1317 1057.8448 1074.5925 1081.7649 1086.1957 1088.2495 1113.8552 1145.9535 1151.5386 1160.6272 1167.1716 1186.6678 1203.3543 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