Gaussian 09 GINC-KIMIK2034 CBGUSER 000191689 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 328.19169999999974 0 1 AuxInfo=1/0/N:25,24,22,11,14,21,19,16,20,12,23,15,18,17,13,10,9,7,8,5,4,3,2,1,6/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,21.1/rA:49OOOO1OONNCCCC3CCC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;;s11;s3s9;s7s11;s12;s7;s4s10s16;s8s15;s8s12;s5s13;s15;s18;s6s21;s22s23;s6;s9;s10;s11;s11;s13;s14;s14;s16;s16;s7;s19;s20;s20;s8;s21;s22;s1;s2;s24;s3;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27478.inp" -scrdir="/scratch/" chk=000191689.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000191689 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 16 16 16 16 16 14 14 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 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 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 0 0 0 0 2 2 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 1 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 16 16 18 19 20 20 21 21 22 22 23 24 25 25 25 9 42 10 43 13 45 17 20 46 23 25 14 16 35 18 19 39 10 13 26 17 27 12 14 28 29 15 19 20 30 31 32 18 21 17 33 34 22 36 37 38 23 40 24 41 24 44 47 48 49 1.4397 0.9927 1.4288 1.0066 1.4319 0.9937 1.2106 1.4287 0.9829 1.3789 1.4502 1.4895 1.4783 1.0285 1.4056 1.4047 0.9996 1.5428 1.5487 1.1237 1.5408 1.121 1.4832 1.543 1.1107 1.1163 1.4405 1.3926 1.5422 1.117 1.1151 1.1108 1.4352 1.4106 1.5163 1.119 1.1209 1.4142 1.0757 1.1043 1.1074 1.3837 1.0892 1.3761 1.087 1.4339 1.0888 1.0972 1.1038 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 13 20 23 14 14 16 18 18 19 1 1 1 10 10 13 2 2 2 9 9 17 12 12 12 14 14 28 11 11 15 3 3 3 9 9 20 7 7 7 11 11 31 12 12 18 7 7 7 17 17 33 4 4 10 8 8 15 8 8 12 5 5 5 13 13 37 15 15 23 18 18 24 6 6 21 22 22 23 6 6 6 47 47 48 1 2 3 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 42 43 45 46 25 16 35 35 19 39 39 10 13 26 13 26 26 9 17 27 17 27 27 14 28 29 28 29 29 15 19 19 9 20 30 20 30 30 11 31 32 31 32 32 18 21 21 17 33 34 33 34 34 10 16 16 15 22 22 12 36 36 13 37 38 37 38 38 23 40 40 24 41 41 21 24 24 23 44 44 47 48 49 48 49 49 110.5446 108.8886 110.4308 110.883 117.1416 114.2856 110.2319 109.6814 108.397 125.6773 125.9044 105.817 104.14 110.3771 112.7458 112.1229 111.1879 108.9348 109.8446 103.9766 113.2015 111.4316 109.0469 113.5301 109.2858 109.335 109.721 110.0775 104.4992 125.2498 127.4529 107.2541 112.9262 102.6401 108.3016 112.1044 108.6268 112.1452 115.0789 105.4621 109.7585 109.5672 110.7015 105.7402 107.2386 133.0451 119.7162 116.7491 110.2628 107.2172 109.703 108.2108 103.8614 120.5614 124.3846 114.9688 107.5215 130.6036 121.8721 109.5841 121.6596 128.7563 110.4403 110.5923 103.7388 111.0346 111.7603 109.0468 117.2751 119.333 123.3764 117.8545 120.6517 121.4934 125.3365 111.494 123.1563 120.1151 121.8812 118.0026 102.1307 109.9893 110.498 110.2706 111.4406 112.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 D121 D122 D123 42 42 42 43 43 43 45 45 45 46 46 46 25 25 23 23 23 16 16 16 35 35 35 14 14 14 35 35 35 19 19 39 39 18 18 39 39 1 1 1 13 13 13 26 26 26 1 1 1 10 10 10 26 26 26 2 2 9 9 27 27 14 14 28 28 29 29 12 12 12 28 28 28 29 29 29 11 11 19 19 11 11 15 15 3 3 3 9 9 9 30 30 30 12 12 21 21 12 12 18 18 7 7 33 33 34 34 8 8 15 15 15 15 40 40 18 18 41 41 6 6 21 21 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 10 10 10 13 13 13 20 20 20 23 23 25 25 25 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 21 21 21 21 17 17 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 10 13 26 9 17 27 9 20 30 13 37 38 21 24 47 48 49 11 31 32 11 31 32 17 33 34 17 33 34 15 22 15 22 12 36 12 36 2 17 27 2 17 27 2 17 27 3 20 30 3 20 30 3 20 30 4 16 4 16 4 16 15 19 15 19 15 19 7 31 32 7 31 32 7 31 32 18 21 18 21 8 36 8 36 5 37 38 5 37 38 5 37 38 8 22 8 22 23 40 23 40 4 10 4 10 4 10 24 41 24 41 6 24 6 24 23 44 23 44 22 44 22 44 95.5173 -145.4189 -26.0009 -37.3845 87.1295 -156.2964 48.6051 169.507 -71.7373 -65.7229 57.591 174.3824 1.219 -177.4887 178.0884 61.0061 -63.2581 -86.8548 152.2741 38.7939 37.2068 -83.6644 162.8555 79.595 -46.4575 -158.9002 -44.7606 -170.8131 76.7442 0.7181 -178.663 179.1171 -0.264 -0.6015 179.3375 -178.996 0.943 37.5544 -84.9602 151.6945 -75.6546 161.8308 38.4855 157.9406 35.426 -87.9193 -102.4316 142.2134 17.7247 11.7986 -103.5564 131.9549 138.7023 23.3473 -101.1414 -158.4768 24.7363 -36.4695 146.7436 88.1797 -88.6073 -126.2722 56.4295 110.8881 -66.4103 -2.9332 179.7685 128.4145 -112.9828 3.2548 -108.9856 9.617 125.8546 5.483 124.0856 -119.6768 -177.5474 2.3397 0.207 -179.9058 177.9269 -2.0065 0.2369 -179.6965 -172.5651 64.3782 -57.6251 -51.1003 -174.157 63.8397 71.4127 -51.644 -173.6473 -0.5694 178.8773 179.5256 -1.0277 -178.6367 -0.0207 1.2392 179.8552 12.8673 -170.4853 139.1981 -44.1546 -108.1143 68.5331 179.6488 -0.1359 0.3438 -179.441 -179.4235 -0.8598 2.0214 -179.4149 0.0738 -179.538 179.8566 0.2449 178.94 -1.4334 0.1992 179.8258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 294 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= 19701 NPrTT= 100278 LenC2= 17491 LenP2D= 54516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.89D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00240 0.00369 0.00444 0.00524 0.00690 0.00732 0.00971 0.01126 0.01175 0.01290 0.01495 0.01592 0.01626 0.01650 0.01737 0.01849 0.01942 0.01954 0.02012 0.02050 0.02076 0.02135 0.02221 0.02405 0.02449 0.02668 0.02901 0.03215 0.04050 0.04375 0.04518 0.04874 0.05006 0.05146 0.05211 0.05411 0.05583 0.05863 0.06090 0.06434 0.06634 0.06787 0.07268 0.07564 0.08137 0.08534 0.09905 0.10051 0.10324 0.10380 0.10720 0.11731 0.12813 0.13551 0.14133 0.14325 0.15279 0.15499 0.15877 0.15974 0.15993 0.16001 0.16019 0.16054 0.16065 0.16175 0.16451 0.16697 0.17126 0.17538 0.18084 0.19793 0.20899 0.21439 0.22358 0.22679 0.22883 0.23039 0.23455 0.23526 0.24278 0.24655 0.24882 0.25147 0.25485 0.26263 0.27024 0.27381 0.28636 0.28922 0.29623 0.31167 0.31239 0.31417 0.31528 0.31746 0.31933 0.32094 0.32173 0.32212 0.32552 0.32663 0.32896 0.33187 0.33275 0.33421 0.33986 0.34182 0.34476 0.34631 0.34952 0.35047 0.35194 0.35643 0.36343 0.36852 0.37862 0.38199 0.39845 0.39961 0.40795 0.41561 0.42190 0.42807 0.43136 0.43599 0.43770 0.45914 0.46487 0.47171 0.47749 0.48106 0.48992 0.49198 0.50477 0.51473 0.53447 0.71478 0.90373 3.11891 RFO step: Lambda=-4.52137016D-07. 1 2 3 0.00149506 0.00000533 0.00000000 0.00000125 0.00000021 0.00000021 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 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 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 D117 D118 D119 D120 D121 D122 D123 2.80311 1.87884 2.78328 1.89839 2.77107 1.88761 2.38576 2.77955 1.87267 2.65708 2.78013 2.78898 2.76433 1.94189 2.64588 2.65012 1.92232 2.94634 2.91520 2.08554 2.90550 2.08772 2.86291 2.96965 2.09820 2.08972 2.75336 2.64549 2.91776 2.10273 2.09054 2.09291 2.72396 2.69728 2.89827 2.09301 2.10134 2.67682 2.05706 2.09236 2.08344 2.66561 2.06643 2.65096 2.06939 2.70725 2.06731 2.07848 2.08773 2.09219 1.92747 1.81560 1.90737 1.93170 2.04578 2.07876 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2.63607 2.67848 0.58867 -1.49889 2.99874 -0.11357 -1.17200 1.99888 0.93598 -2.17633 -2.49547 0.74166 1.67143 -1.37462 -0.35085 2.88628 1.58845 -2.59374 -0.58024 -2.57018 -0.46918 1.54432 -0.57457 1.52643 -2.74325 -3.06539 0.06611 -0.00339 3.12810 3.06431 -0.06127 0.00214 -3.12344 3.11976 0.95014 -1.12574 -0.99030 3.12326 1.04739 1.06063 -1.10899 3.09832 0.00340 3.12276 -3.12970 -0.01034 -3.13114 0.02508 -0.00059 -3.12755 0.01383 3.12522 2.17737 -0.99441 -2.14117 0.97022 3.12602 -0.01855 0.01252 -3.13205 -3.12389 0.00892 0.00283 3.13565 -0.00405 -3.14025 3.14048 0.00429 3.12697 -0.01986 -0.00674 3.12963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000030 0.008950 0.001495 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.111897e-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 1 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 16 16 18 19 20 20 21 21 22 22 23 24 25 25 25 9 42 10 43 13 45 17 20 46 23 25 14 16 35 18 19 39 10 13 26 17 27 12 14 28 29 15 19 20 30 31 32 18 21 17 33 34 22 36 37 38 23 40 24 41 24 44 47 48 49 1.4833 0.9942 1.4728 1.0046 1.4664 0.9989 1.2625 1.4709 0.991 1.4061 1.4712 1.4759 1.4628 1.0276 1.4001 1.4024 1.0172 1.5591 1.5427 1.1036 1.5375 1.1048 1.515 1.5715 1.1103 1.1058 1.457 1.3999 1.544 1.1127 1.1063 1.1075 1.4415 1.4273 1.5337 1.1076 1.112 1.4165 1.0886 1.1072 1.1025 1.4106 1.0935 1.4028 1.0951 1.4326 1.094 1.0999 1.1048 1.1071 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 10 13 20 23 14 14 16 18 18 19 1 1 1 10 10 13 2 2 2 9 9 17 12 12 12 14 14 28 11 11 15 3 3 3 9 9 20 7 7 7 11 11 31 12 12 18 7 7 7 17 17 33 4 4 10 8 8 15 8 8 12 5 5 5 13 13 37 15 15 23 18 18 24 6 6 21 22 22 23 6 6 6 47 47 48 1 2 3 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 42 43 45 46 25 16 35 35 19 39 39 10 13 26 13 26 26 9 17 27 17 27 27 14 28 29 28 29 29 15 19 19 9 20 30 20 30 30 11 31 32 31 32 32 18 21 21 17 33 34 33 34 34 10 16 16 15 22 22 12 36 36 13 37 38 37 38 38 23 40 40 24 41 41 21 24 24 23 44 44 47 48 49 48 49 49 110.4357 104.0261 109.2845 110.6784 117.2144 119.1044 112.033 111.3373 109.0577 125.5178 125.4159 105.2383 109.082 110.5868 112.3723 110.8509 108.6752 107.5019 113.6732 106.3339 110.6143 109.9686 108.6381 115.9283 108.5325 110.0203 107.6638 107.9849 106.269 126.9497 126.7854 106.0897 114.0268 105.7601 109.4601 111.5889 106.2514 109.7484 117.97 106.1028 108.1886 108.2386 109.4803 106.2257 107.6571 132.9304 119.4104 114.7059 110.2498 111.4684 108.7373 106.087 105.0705 119.0866 122.0935 118.7983 107.1322 130.8747 121.9784 110.0629 120.4558 129.474 112.3095 111.8025 104.8696 108.7655 110.5482 108.4457 118.251 120.1042 121.6391 117.8209 121.743 120.4359 124.6895 113.8207 121.4881 121.0465 121.0769 117.8759 104.9748 110.5455 110.7859 109.5141 109.851 110.9966 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 D120 D121 D122 42 42 42 43 43 43 45 45 45 46 46 46 25 25 23 23 23 16 16 16 35 35 35 14 14 14 35 35 35 19 19 39 39 18 18 39 39 1 1 1 13 13 13 26 26 26 1 1 1 10 10 10 26 26 26 2 2 9 9 27 27 14 14 28 28 29 29 12 12 12 28 28 28 29 29 29 11 11 19 19 11 11 15 15 3 3 3 9 9 9 30 30 30 12 12 21 21 12 12 18 18 7 7 33 33 34 34 8 8 15 15 15 15 40 40 18 18 41 41 6 6 21 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 9 9 9 10 10 10 13 13 13 20 20 20 23 23 25 25 25 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 21 21 21 21 17 17 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 10 13 26 9 17 27 9 20 30 13 37 38 21 24 47 48 49 11 31 32 11 31 32 17 33 34 17 33 34 15 22 15 22 12 36 12 36 2 17 27 2 17 27 2 17 27 3 20 30 3 20 30 3 20 30 4 16 4 16 4 16 15 19 15 19 15 19 7 31 32 7 31 32 7 31 32 18 21 18 21 8 36 8 36 5 37 38 5 37 38 5 37 38 8 22 8 22 23 40 23 40 4 10 4 10 4 10 24 41 24 41 6 24 6 24 23 44 23 44 22 44 22 113.6948 -125.5303 -6.0668 -38.5482 84.2261 -156.2943 18.8048 141.7882 -100.0425 -60.4925 62.0994 179.4091 -3.7222 176.7491 -176.0768 65.9202 -57.5536 -61.4069 177.1171 63.4777 71.0117 -50.4644 -164.1038 96.4065 -26.7289 -143.0169 -36.3133 -159.4487 84.2633 -0.1717 -178.7663 -179.1519 2.2535 0.062 179.1644 179.0435 -1.8541 39.6994 -84.9412 155.0607 -78.8906 156.4688 36.4707 159.2858 34.6452 -85.3529 -85.8585 154.3917 34.7975 30.4458 -89.3039 151.1018 153.4994 33.7497 -85.8446 171.9136 -6.4328 -67.039 114.6146 53.7535 -124.5929 -143.0916 42.4001 95.6548 -78.8535 -20.2336 165.2581 91.0843 -148.5413 -33.1607 -147.1985 -26.8241 88.5565 -32.8372 87.5371 -157.0822 -175.6007 3.8541 -0.176 179.2787 175.5071 -3.4905 0.0726 -178.925 178.7538 54.462 -64.5001 -56.7284 178.9798 60.0177 60.777 -63.5148 177.5232 0.2144 178.9616 -179.3273 -0.5801 -179.4275 1.4223 -0.0239 -179.1741 0.7612 179.0555 124.7043 -57.0014 -122.7405 55.5538 179.1106 -1.0347 0.6939 -179.4514 -179.0044 0.4901 0.1321 179.6265 -0.2196 -179.9028 179.9237 0.2405 179.1696 -1.1373 -0.376 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.19169999999974 AuxInfo=1/0/N:25,24,22,11,14,21,19,16,20,12,23,15,18,17,13,10,9,7,8,5,4,3,2,1,6/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,21.1/rA:49OOOO1OONNCCCC3CCC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;;s11;s3s9;s7s11;s12;s7;s4s10s16;s8s15;s8s12;s5s13;s15;s18;s6s21;s22s23;s6;s9;s10;s11;s11;s13;s14;s14;s16;s16;s7;s19;s20;s20;s8;s21;s22;s1;s2;s24;s3;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.555690 0.000000 3.244056 2.859747 0.000000 3.585183 3.532206 4.879445 0.000000 3.816679 5.162561 3.605284 4.639125 0.000000 3.941171 6.141307 5.999229 4.594908 3.408654 0.000000 5.197573 4.146522 6.590570 2.894748 7.385850 7.049014 0.000000 4.822497 6.162521 8.016828 5.682427 7.805936 5.515700 5.708555 0.000000 1.439728 2.419157 2.485275 2.891470 2.885076 3.937971 5.020602 5.892786 0.000000 2.379896 1.428805 2.719613 2.395109 4.110146 5.196950 3.918066 6.210244 1.542802 0.000000 4.923394 5.161679 7.344524 3.155962 7.179599 5.672761 2.558847 3.728302 5.136062 4.747793 0.000000 4.334569 5.155709 7.210414 3.749589 6.949532 5.042941 3.688175 2.285611 4.918798 4.888322 1.483241 0.000000 2.358090 3.114011 1.431946 4.292410 2.441051 4.591515 6.414806 7.138968 1.548674 2.574149 6.683269 6.405950 0.000000 5.164834 4.666353 7.212054 3.460148 7.763962 6.799191 1.489480 4.455879 5.352927 4.563065 1.542996 2.531448 6.840246 0.000000 3.592078 5.089801 6.641391 3.688284 5.907134 3.695091 4.601035 2.291342 4.240990 4.655491 2.596439 1.440543 5.625385 3.734066 0.000000 4.155276 2.728926 5.170540 2.416246 6.391033 6.585644 1.478265 5.856263 3.864852 2.577934 3.336582 4.065710 5.134192 2.492989 4.620090 0.000000 3.169026 2.431094 4.242190 1.210624 4.911255 5.247089 2.549953 5.698430 2.574356 1.540795 3.445265 3.938848 3.929866 3.271716 4.019297 1.516323 0.000000 3.986922 5.762853 7.218271 5.016395 6.569238 4.125232 5.751570 1.405601 4.981062 5.572673 3.751347 2.315256 6.177371 4.727244 1.435214 5.705320 5.187715 0.000000 4.997565 5.826759 8.009510 5.046163 7.994257 5.948747 4.554698 1.404717 5.855296 5.846034 2.579065 1.392614 7.255304 3.189592 2.281360 4.955249 5.049849 2.279303 0.000000 3.646634 4.402148 2.322820 4.724165 1.428711 4.573351 7.215922 8.190760 2.564063 3.528134 7.451234 7.297921 1.542242 7.757823 6.422544 6.021393 4.666661 7.089567 8.294055 0.000000 3.288124 5.021695 6.040402 3.145801 4.705957 2.454253 4.933937 3.622567 3.567231 4.247581 3.264724 2.615136 4.877254 4.441145 1.410592 4.754419 3.745910 2.461040 3.675028 5.401788 0.000000 4.136400 6.337693 7.279671 5.768125 6.257547 3.609986 6.949412 2.561842 5.171693 6.095682 5.036100 3.666793 6.106294 6.048328 2.490622 6.725482 5.984753 1.414190 3.668807 6.909213 2.881361 0.000000 3.426915 5.640106 6.102873 4.202377 4.260634 1.378919 6.243847 4.139654 3.800070 4.883267 4.624324 3.791909 4.774373 5.773485 2.386106 5.898883 4.749856 2.756336 4.598461 5.161597 1.383749 2.435145 0.000000 3.866947 6.274227 6.744383 5.422876 5.156632 2.325192 7.149141 3.748113 4.634275 5.783876 5.375357 4.224212 5.434276 6.476305 2.814987 6.799240 5.790447 2.390010 4.617978 5.988216 2.478168 1.376112 1.433926 0.000000 4.264409 6.019677 5.739759 3.958568 2.851499 1.450212 6.682620 6.370670 3.761636 4.832004 5.642086 5.386514 4.425316 6.702634 4.252645 6.216336 4.784343 5.058460 6.519213 4.076017 2.845536 4.839908 2.414342 3.670102 0.000000 2.112388 3.379492 3.350614 2.515051 2.392339 3.081436 5.101957 5.864820 1.123706 2.224572 4.893020 4.732139 2.217895 5.388809 3.915351 4.171844 2.703143 4.804317 5.820773 2.611022 2.933824 4.946289 3.130396 4.211893 2.687583 0.000000 3.324345 2.017891 2.443351 2.915613 4.151720 5.860288 4.434118 7.322895 2.213780 1.121021 5.607679 5.909299 2.702618 5.334792 5.697159 3.070393 2.181306 6.663159 6.914849 3.331006 5.166237 7.140372 5.746856 6.722902 5.285357 2.781566 0.000000 5.978992 6.255825 8.411931 3.999110 8.027741 6.268657 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5.779876 2.186673 3.472703 7.918037 1.106266 4.792247 3.420216 4.324127 5.800739 4.034940 8.484059 5.488943 7.162211 6.888544 7.612544 7.656724 6.114785 6.461539 2.307065 2.686820 8.432233 0.000000 5.243880 5.330438 7.778104 4.403672 8.030971 7.638796 2.103618 4.108374 5.692768 5.183886 2.203845 2.709529 7.216475 1.107521 4.121683 2.820671 3.995804 4.781026 2.749461 8.070045 5.166905 6.181809 6.457346 6.886317 7.738117 5.634480 6.066895 2.709582 3.070536 7.595965 1.770629 0.000000 3.212482 2.802760 5.350319 3.174330 6.329052 6.778612 2.118514 4.041751 3.588281 2.879914 3.176983 3.050025 5.007667 2.631221 3.817015 1.107574 2.161084 4.352454 3.244395 6.024085 4.640518 5.497060 5.694091 6.063033 6.996177 3.906256 3.834168 4.219748 3.456241 5.486189 3.665962 2.531912 0.000000 4.250303 2.652314 5.349895 3.136030 6.730678 7.799898 2.137053 5.798298 4.142838 2.828015 4.300352 4.597339 5.351311 3.400234 5.319775 1.111979 2.129287 6.005795 4.963019 6.182860 5.865683 7.064492 6.915926 7.453420 7.785459 4.565742 3.361917 5.314095 4.294808 6.093571 4.152189 3.550678 1.761723 0.000000 5.445136 4.742610 6.936020 2.512787 6.951536 7.390646 1.027607 6.055995 5.092089 4.113616 2.953808 4.054915 6.482747 2.090939 4.974928 2.071166 2.616767 6.115934 4.905672 6.892789 5.303171 7.306932 6.615467 7.503940 7.010576 4.922085 4.527486 3.683799 2.690766 7.231575 2.334343 2.968751 2.964334 2.612125 0.000000 4.823318 5.833585 7.891116 5.601606 8.069688 7.103567 4.156866 2.167759 5.770824 5.829675 3.022897 2.254400 7.179810 3.137657 3.353640 4.246135 5.081337 3.306008 1.088552 8.229290 4.746344 4.653825 5.737041 5.700641 7.618821 5.736712 6.892077 3.327072 4.036948 7.205455 3.855640 2.373419 3.408111 5.035080 5.036189 0.000000 4.592228 5.019520 2.579508 5.538481 2.144567 5.144725 7.991077 8.002628 3.500565 4.289554 8.083101 7.586187 2.170218 8.669733 6.667367 6.866610 5.480871 6.992339 8.315161 1.107228 5.913439 6.662678 5.491035 5.905904 5.313048 3.655887 3.873236 8.998958 7.431306 2.529340 9.575744 9.118229 6.992341 7.092116 7.946138 9.200675 0.000000 4.231990 4.187618 2.688589 3.974293 2.052144 5.058182 6.555267 7.564652 2.808259 3.126374 6.893389 6.684264 2.189633 7.354532 6.001397 5.550110 4.076616 6.647060 7.578572 1.102512 5.259186 6.667338 5.254643 5.998833 4.875341 2.818638 2.506037 7.825390 6.140504 3.105633 8.175612 7.928050 5.899463 5.777220 6.377231 8.405149 1.792758 0.000000 4.270991 6.121487 7.426533 6.593907 7.570407 6.326212 6.067712 1.017248 5.555916 6.196365 4.694330 3.272292 6.619352 5.300030 3.271027 5.653828 6.010198 2.156402 2.157521 7.783902 4.562263 2.928434 4.940630 4.285488 7.286197 5.595739 7.283278 5.066341 5.424373 6.253046 6.170629 4.735039 4.662341 6.408538 6.893567 2.546154 8.584091 8.283243 0.000000 4.177425 5.671209 6.205015 3.240074 4.052760 2.793520 4.814536 4.476817 3.803964 4.475658 3.149098 2.970765 4.900488 4.504180 2.190614 4.704835 3.860963 3.471206 4.248265 4.949690 1.093508 3.986364 2.191747 3.478543 2.589538 2.799127 5.033364 3.590528 2.477241 5.111671 5.143638 5.163558 4.747775 5.728147 4.782669 5.214740 5.973969 5.058952 5.457526 0.000000 4.142522 6.657351 6.793792 7.013214 6.169685 4.551640 7.613114 2.911750 5.180746 6.426495 6.008912 4.537203 5.723998 7.057891 3.497899 6.961821 6.659147 2.199523 4.229193 6.638897 3.987914 1.095076 3.462126 2.173365 5.875554 5.043105 7.333987 6.421289 6.291970 4.993916 7.986988 6.860232 6.162674 7.763175 8.211476 5.079018 7.232049 7.428247 2.893893 5.081399 0.000000 0.994237 3.391033 4.131188 3.966136 4.291442 4.281142 4.832518 2.909040 2.053944 3.045698 4.166394 3.045250 3.165986 4.833797 2.356999 3.860002 3.372109 2.276066 3.297505 4.301345 2.841405 2.727340 3.162409 3.117929 5.046863 2.223296 4.024475 5.065995 4.191364 3.043812 5.904637 4.852650 3.243799 4.571625 5.365909 4.177848 5.160194 4.767047 3.526930 3.553652 3.406558 0.000000 1.923709 1.004582 3.139651 4.017512 5.315037 6.560542 4.433718 4.807160 2.381019 1.973743 5.255278 4.651160 3.210448 5.115475 4.656167 3.002753 2.846513 4.759122 4.739260 4.563817 5.156931 5.348937 5.669699 5.761676 7.027465 3.332235 2.841641 6.338749 5.266047 3.621339 6.170100 5.034468 2.557908 3.005032 5.007219 5.158378 5.284832 4.660400 5.211359 5.486096 5.816303 2.704250 0.000000 4.566037 7.071582 6.427761 6.746161 4.583109 2.532292 8.197427 4.713837 4.923932 6.410141 6.538917 5.356644 5.101290 7.821482 3.927671 7.543590 6.747871 3.421203 5.687389 5.453334 3.448978 2.179230 2.171340 1.093974 3.999843 4.445791 7.045600 6.951559 6.400177 4.362837 8.698695 7.972032 7.050668 8.389369 8.520651 6.726589 5.936007 6.321562 5.096562 4.355104 2.522274 3.964174 6.487152 0.000000 2.931960 2.009585 0.998879 4.787040 4.430267 6.641529 6.168828 6.616458 2.497360 2.421027 6.988093 6.435077 2.028682 7.031700 6.048631 4.744910 3.943034 6.182383 6.755031 3.194960 6.054674 6.340433 6.182935 6.328368 7.039596 3.538310 2.429613 8.074035 6.697845 2.651496 8.038371 7.161186 4.664382 4.604306 6.453060 7.337339 3.538719 3.332120 7.029580 6.290411 6.779958 3.911672 2.328663 6.761884 0.000000 4.127197 5.615207 4.021952 5.148496 0.990972 2.736587 7.579349 6.637527 3.292066 4.604614 6.887616 6.253816 2.718221 7.859986 5.057495 6.696953 5.340999 5.391254 7.070630 2.043259 4.047096 4.882491 3.300969 3.825407 3.145740 2.814445 4.646448 7.622411 6.254357 2.572007 8.735076 8.336291 6.681656 7.283030 7.573509 8.090841 2.450799 2.897676 7.290472 4.229028 5.566382 4.210718 5.567274 3.802021 4.739932 0.000000 6.343170 7.941434 7.080927 5.869434 3.433666 2.051913 8.217646 7.436737 5.581121 6.634235 6.816130 6.539730 5.706555 8.132345 5.375481 7.894999 6.629683 6.099828 7.651400 4.898435 3.957939 5.726739 3.331048 4.427299 1.099884 4.581888 6.731090 7.123763 6.029659 5.703282 8.707998 8.830995 8.026812 8.741985 7.986676 8.700523 5.444456 5.213551 8.253033 3.683699 6.600244 5.974218 7.891560 4.452310 7.652274 3.327693 0.000000 5.001474 6.321772 5.820700 4.077587 2.503457 2.127376 6.520761 6.453985 4.086460 4.952741 5.422337 5.269706 4.479329 6.590434 4.275827 6.158565 4.856777 5.228751 6.467372 3.801307 2.903738 5.191739 2.799612 4.127753 1.104778 3.031389 5.061805 5.908609 4.558249 4.730321 7.212652 7.326586 6.378189 6.977099 6.275849 7.471873 4.621027 3.923373 7.346980 2.405182 6.187973 4.713648 6.352783 4.520975 6.264010 2.793668 1.800577 0.000000 5.988198 7.607260 7.416888 5.085774 4.188268 2.132179 7.037438 6.365808 5.408684 6.298334 5.325726 5.192315 6.009374 6.733807 4.200649 6.963147 5.916070 5.148530 6.380785 5.531594 2.839225 5.112906 2.744398 4.061913 1.107142 4.317048 6.593247 5.477274 4.585263 6.084785 7.211511 7.453262 7.080326 7.929172 6.827096 7.379586 6.332658 5.724434 7.259718 2.369382 6.107163 5.425841 7.488767 4.463515 7.777021 4.204894 1.806247 1.822865 0.000000 0.2400155 0.2138947 0.1557167 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= 288 290 291 292 292 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 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 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= 19701 NPrTT= 100278 LenC2= 17580 LenP2D= 54847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.16D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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 -1221.02234889111 -1221.05924918811 -0.036900297001 -1221.37150018075 -0.312250992637 -1221.39205258697 -0.020552406224 -1221.44963921299 -0.057586626018 -1221.45300473030 -0.003365517314 -1221.45311003936 -0.000105309059 -1221.45314814456 -0.000038105200 -1221.45315376359 -0.000005619035 -1221.45317536009 -0.000021596499 -1221.45317991122 -0.000004551129 -1221.45317843643 0.000001474792 -1221.45318027702 -0.000001840589 -1221.45318032289 -0.000000045873 -1221.45318032379 -0.000000000894 -1221.45318032391 -0.000000000124 -1221.45318032394 -0.000000000029 -1221.45318032 17 1.216843309394e+03 -7.751533140652e+03 2.865952594366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 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. 1.28732676e+00 7.78163448e-01 3.11589878e-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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025851593 0.015257330 0.005677095 -0.006330054 0.026660830 0.021464925 -0.020188404 0.006316385 0.017657004 0.029952414 -0.048614459 -0.049333170 0.011050027 -0.008603525 -0.019543424 -0.003744870 0.002452087 -0.011061815 -0.002724986 0.012517783 -0.003399507 -0.013139979 -0.015326903 -0.006415699 -0.004867022 -0.006702677 -0.013870394 -0.010313913 -0.013468149 -0.005509498 0.003094992 -0.013683287 -0.008712219 0.003773314 0.002676604 -0.006181710 -0.007788144 -0.007155825 -0.006732288 -0.000885042 -0.012876241 0.018633136 0.011193775 0.010974070 0.008493366 0.002878372 -0.003415148 0.022264368 -0.036248896 0.042275838 0.038294228 0.003280727 0.002520674 0.004604941 -0.001165719 0.005363943 -0.006999824 -0.005245862 0.000981968 0.004627647 -0.002486781 -0.011837610 0.007712052 0.011975706 0.005114060 0.016896871 0.004855248 0.019290755 -0.014520476 -0.007153506 -0.007161796 -0.007091240 -0.002680943 0.002259242 -0.006252960 -0.008888383 0.007389136 0.011566810 0.008430915 0.000356430 -0.004695124 -0.000831173 0.000255906 0.001956628 0.003572826 0.004169911 0.006956132 0.005203515 -0.007130270 -0.003768312 0.000119573 0.003216396 -0.003118915 -0.003772181 -0.003777225 -0.001878780 -0.000674373 -0.009648263 -0.004140273 0.000979850 0.004721464 -0.005483475 0.000218919 -0.004428196 0.001732574 0.004973658 0.000264107 0.008047739 -0.004121142 0.002265588 0.004130134 -0.000989592 0.005847147 0.004522664 0.010015165 0.012291986 0.003351208 -0.002147037 -0.001407602 -0.002482521 0.002743400 0.005347252 -0.001572219 0.003241760 0.000051014 -0.001815350 -0.003261989 -0.006456229 -0.005600568 -0.001032313 0.000942924 -0.002663119 0.000248018 -0.001293201 0.001233527 0.003219282 0.004564234 -0.002868521 -0.004929488 -0.006906162 0.001116172 0.001338666 -0.007310705 -0.006164701 0.003400080 -0.009141595 0.000936886 0.049333170 0.011737075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1221.48684192341 -1221.48687317703 -0.000031253627 -1221.48687238909 0.000000787945 -1221.48687357895 -0.000001189860 -1221.48687363677 -0.000000057823 -1221.48687366303 -0.000000026260 -1221.48687366378 -0.000000000749 -1221.48687366395 -0.000000000169 -1221.48687366399 -0.000000000041 -1221.48687366 9 1.215760675955e+03 -7.746220750081e+03 2.863750297671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 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 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 -18.791845 -18.777699 -18.775357 -18.769696 -18.763898 -18.746600 -14.056243 -13.981714 -9.995175 -9.968052 -9.967524 -9.964622 -9.951844 -9.949832 -9.942459 -9.941973 -9.940119 -9.933113 -9.926419 -9.924005 -9.920308 -9.912820 -9.912412 -9.911249 -9.899921 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0.185239 0.188919 0.190768 0.198405 0.201509 0.210247 0.214630 0.217062 0.221938 0.223492 0.232365 0.237784 0.245569 0.249817 0.252614 0.267714 0.276641 0.282175 0.284305 0.290159 0.292768 0.300344 0.303313 0.316515 0.320004 0.323434 0.326930 0.332997 0.337661 0.337979 0.345609 0.348730 0.355217 0.361874 0.367925 0.374001 0.378086 0.379729 0.383999 0.390649 0.398299 0.400427 0.410119 0.414316 0.425298 0.425957 0.432778 0.444149 0.450938 0.458958 0.461224 0.471364 0.477788 0.492199 0.498037 0.505975 0.511108 0.528160 0.533959 0.542232 0.550613 0.564226 0.573745 0.585478 0.588471 0.600170 0.615158 0.621706 0.629472 0.644094 0.656888 0.663434 0.680837 0.686654 0.699063 0.708265 0.721125 0.734606 0.741704 0.758765 0.762759 0.779122 0.793891 0.800163 0.809134 0.814113 0.826450 0.827233 0.842607 0.858347 0.868015 0.869972 0.884558 0.894341 0.905383 0.913040 0.917607 0.929996 0.940348 0.960263 0.962663 0.971029 0.979398 0.989932 0.999931 1.007723 1.015161 1.027591 1.042802 1.048136 1.052815 1.061432 1.074094 1.086232 1.097740 1.106326 1.115035 1.134473 1.138143 1.161187 1.163461 1.166796 1.174500 1.185971 1.208272 1.223562 1.252653 1.270421 1.285827 1.296996 1.320763 1.340325 1.356281 1.387337 1.409305 1.424705 1.484064 1.497444 1.541387 1.631436 1.655490 1.717603 1.769514 1.789199 1.838784 22.322930 22.391111 22.485727 22.514622 22.529046 22.556080 22.573120 22.584658 22.590822 22.624171 22.635353 22.644760 22.661982 22.674543 22.715384 22.742966 22.797879 31.496479 31.505532 41.474639 41.506519 41.509581 41.544109 41.562408 41.580598 29.116557 29.118177 29.117903 29.116851 29.118935 29.118125 22.045197 22.049100 15.954808 15.957099 15.956868 15.957933 15.958763 15.953297 15.958976 15.955470 15.957984 15.956382 15.959419 15.955133 15.952401 15.954972 15.954560 15.953320 15.956602 2.433417 2.534863 2.529036 2.527310 2.661454 2.589848 1.832188 1.792848 1.597889 1.584809 1.815918 1.553329 1.748115 1.704820 1.646051 1.572815 1.656245 1.615322 1.497744 1.543377 1.651257 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1.959855 1.809972 2.016746 2.060522 1.828669 2.027113 2.093478 1.861589 2.008994 2.051895 1.965596 2.081578 2.243649 2.194719 2.035574 1.994773 2.269610 2.055721 2.042600 2.472175 2.039591 2.301883 1.879268 2.071875 1.810934 2.281827 2.151052 1.952978 2.010380 2.441265 2.226831 2.039500 1.997399 2.130973 2.174716 2.479829 2.497826 2.386690 2.376078 2.510353 2.230377 2.728930 2.387868 2.547498 2.120375 2.372590 2.562345 2.542016 2.597010 2.333659 2.469030 2.747678 2.656768 2.498515 2.558584 2.619386 2.899713 2.514658 2.688272 2.803687 2.874574 2.827468 2.647953 2.841622 3.032448 2.782309 2.746376 2.825340 2.663233 2.900845 2.887427 2.846551 2.855723 2.930178 2.947851 2.915954 2.886814 2.967959 2.723122 2.857825 2.787360 2.836720 2.873411 2.707334 2.851746 2.827004 2.716349 2.791310 2.603429 2.828337 2.747453 2.835456 2.834999 2.816193 2.777948 2.797548 3.078743 2.902656 2.893396 3.188514 2.843128 3.003262 3.167531 2.907884 2.855815 3.044043 2.907519 3.227633 3.492348 3.764815 4.848336 4.941164 4.880490 5.149708 5.083822 5.430168 57.405920 57.419820 57.410817 57.408146 57.392362 57.401224 57.404453 57.405912 57.407170 57.385845 57.393280 57.399602 57.385457 57.387626 57.401114 57.391807 57.383508 80.072044 80.072119 105.852572 105.849553 105.845363 105.844048 105.841771 105.839335 1.215760675955D+03 PT28845.200S 2017-10-20T00:26:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.487072 -0.441737 -0.435774 -0.205953 -0.432570 -0.267617 -0.266490 -0.400930 -0.126967 -0.249845 -0.616589 0.344695 -0.130515 -0.404934 0.096918 -0.533714 0.197546 0.189313 -0.416519 -0.372307 -0.579183 -0.313220 0.277728 -0.353966 -0.545864 0.222351 0.289364 0.230180 0.262198 0.234939 0.221033 0.212604 0.257869 0.267057 0.267491 0.274040 0.221417 0.228595 0.300272 0.316289 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0.99993 1.00772 1.01516 1.02759 1.04280 1.04814 1.05282 1.06143 1.07409 1.08623 1.09774 1.10633 1.11504 1.13447 1.13814 1.16119 1.16346 1.16680 1.17450 1.18597 1.20827 1.22356 1.25265 1.27042 1.28583 1.29700 1.32076 1.34032 1.35628 1.38734 1.40931 1.42470 1.48406 1.49744 1.54139 1.63144 1.65549 1.71760 1.76951 1.78920 1.83878 22.32293 22.39111 22.48573 22.51462 22.52905 22.55608 22.57312 22.58466 22.59082 22.62417 22.63535 22.64476 22.66198 22.67454 22.71538 22.74297 22.79788 31.49648 31.50553 41.47464 41.50652 41.50958 41.54411 41.56241 41.58060 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13229 0.85954 0.93384 0.92391 1.00444 1.18427 1.26129 0.24457 0.45339 0.51011 1.13235 0.85946 0.94292 0.92735 1.17027 1.08843 1.17892 0.38192 0.33457 0.42915 1.13232 0.85951 0.94118 0.91703 1.11478 1.30409 1.02738 0.41533 0.50437 0.24470 1.13254 0.85913 0.97455 0.87359 1.09899 1.09744 1.17021 0.39111 0.28113 0.34881 1.13233 0.85954 0.94292 0.91412 1.13132 1.12955 1.17995 0.35988 0.39656 0.40381 1.13233 0.85936 0.94290 0.90922 1.24538 1.07033 1.11180 0.43099 0.25342 0.33295 1.15926 0.83114 0.82963 0.70768 0.90222 0.92355 1.24351 0.07107 0.10674 0.50044 1.15912 0.83115 0.82516 0.72464 1.12183 1.01106 0.98991 0.39523 0.17606 0.15848 1.17443 0.81395 0.73929 0.59827 0.82746 0.84044 0.87973 0.09325 0.11477 0.08563 1.17442 0.81393 0.73878 0.61249 0.94867 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0.340095 -0.080884 -0.439122 0.122498 -0.501071 0.169542 0.148258 -0.426316 -0.349635 -0.576485 -0.306285 0.300975 -0.353734 -0.547704 0.284139 0.283858 0.218223 0.248275 0.223482 0.216178 0.213758 0.245992 0.284549 0.278312 0.267071 0.224335 0.223572 0.308405 0.276580 0.233708 0.395470 0.374485 0.253835 0.371876 0.354960 0.238898 0.264765 0.213348 0.00000 1.98404670e+00 4.16539193e-01 2.55412158e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0429 1.0587 0.6492 5.1936 -156.7885 -142.0294 -148.1755 12.2985 10.3971 3.2054 -7.7907 6.9684 0.8223 12.2985 10.3971 3.2054 137.6960 -86.9959 -41.5915 87.6295 -40.9538 27.4171 39.1424 -13.5112 -8.5623 19.4425 -4425.9242 -1938.8621 -4274.0364 462.0777 -27.1537 314.8595 398.0632 -2.3279 525.0012 -1019.5245 -1355.9719 -925.8604 131.3540 -20.6983 45.8718 0 -1221.4868737 7.128E-9 5.313E-5 -5.7921992,5.1808381,0.6113612,9.143667,7.7299735,2.3831644 C01 [X(C17H24N2O6)] 1.9840467 0.4165392 0.2554122 @ 0.000079948 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AuxInfo=1/0/N:25,24,22,11,14,21,19,16,20,12,23,15,18,17,13,10,9,7,8,5,4,3,2,1,6/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,21.1/rA:49OOOO1OONNCCCC3CCC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;;s11;s3s9;s7s11;s12;s7;s4s10s16;s8s15;s8s12;s5s13;s15;s18;s6s21;s22s23;s6;s9;s10;s11;s11;s13;s14;s14;s16;s16;s7;s19;s20;s20;s8;s21;s22;s1;s2;s24;s3;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000191689 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H24N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.19169999999974 0 1 AuxInfo=1/0/N:25,24,22,11,14,21,19,16,20,12,23,15,18,17,13,10,9,7,8,5,4,3,2,1,6/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,21.1/rA:49OOOO1OONNCCCC3CCC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;;s11;s3s9;s7s11;s12;s7;s4s10s16;s8s15;s8s12;s5s13;s15;s18;s6s21;s22s23;s6;s9;s10;s11;s11;s13;s14;s14;s16;s16;s7;s19;s20;s20;s8;s21;s22;s1;s2;s24;s3;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29168.inp" -scrdir="/scratch/" chk=000191689-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000191689 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 16 16 16 16 16 14 14 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 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 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 0 0 0 0 2 2 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| 0.000369 0.000097 0.066387 0.021468 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.977393e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2445.2228225091 298 696 298 94 94 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 0 328.19169999999974 AuxInfo=1/0/N:25,24,22,11,14,21,19,16,20,12,23,15,18,17,13,10,9,7,8,5,4,3,2,1,6/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,21.1/rA:49OOOO1OONNCCCC3CCC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;;s11;s3s9;s7s11;s12;s7;s4s10s16;s8s15;s8s12;s5s13;s15;s18;s6s21;s22s23;s6;s9;s10;s11;s11;s13;s14;s14;s16;s16;s7;s19;s20;s20;s8;s21;s22;s1;s2;s24;s3;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.578619 0.000000 3.221270 2.856473 0.000000 3.927367 3.675003 4.986025 0.000000 4.114385 5.202184 3.733170 4.462953 0.000000 4.797448 6.834589 6.200010 5.370358 3.170283 0.000000 4.939355 4.329761 6.743370 2.827828 7.053744 7.367826 0.000000 3.757518 5.636793 6.975838 5.681826 6.843657 5.585600 5.297037 0.000000 1.483345 2.445688 2.524324 3.062955 2.982684 4.435794 4.856604 4.889448 0.000000 2.418046 1.472846 2.830762 2.417672 4.056454 5.726600 3.935695 5.515853 1.559135 0.000000 4.772912 5.510878 7.345728 3.404271 6.603445 5.785709 2.612128 3.764090 4.923776 4.810717 0.000000 3.824860 5.149739 6.773452 3.883584 6.162850 5.118359 3.490648 2.296404 4.337846 4.600539 1.514989 0.000000 2.465011 3.152793 1.466390 4.302914 2.504327 4.736060 6.313157 6.069924 1.542657 2.577140 6.437973 5.795885 0.000000 5.217070 5.261328 7.560040 3.597817 7.470253 7.144517 1.475863 4.517385 5.387023 4.835234 1.571470 2.616613 6.921643 0.000000 3.283933 5.194796 6.197408 4.025824 5.120252 3.762417 4.547750 2.286314 3.748968 4.486292 2.659291 1.457014 5.022051 3.931739 0.000000 3.745615 2.871708 5.377988 2.450226 6.194183 6.904410 1.462822 4.941799 3.681304 2.643508 3.227098 3.534347 5.076296 2.533424 4.281888 0.000000 3.155599 2.520272 4.353375 1.262490 4.748902 5.812039 2.523389 5.202484 2.546151 1.537526 3.550302 3.737413 3.885064 3.459359 3.987917 1.533697 0.000000 3.255126 5.507346 6.353555 5.206427 5.668561 4.202450 5.529606 1.400137 4.174436 5.103376 3.812639 2.339822 5.244707 4.888369 1.441457 5.078384 4.917920 0.000000 4.061001 5.426155 7.204122 5.001389 7.089065 6.020083 4.122922 1.402384 4.968061 5.238645 2.606730 1.399930 6.357951 3.187210 2.283260 4.051156 4.570404 2.282396 0.000000 3.793925 4.306696 2.400873 4.465670 1.470871 4.479900 6.942385 7.131630 2.552755 3.376745 6.990165 6.549053 1.544011 7.589173 5.684811 5.870711 4.452562 6.134917 7.343395 0.000000 3.614709 5.520818 5.988489 3.807004 4.094034 2.494863 5.130853 3.631873 3.579837 4.505479 3.344832 2.644456 4.646854 4.720795 1.427342 4.845217 4.113314 2.477050 3.694471 4.940428 0.000000 3.582510 6.106260 6.335227 6.037463 5.391787 3.689265 6.784016 2.561774 4.449308 5.684943 5.103519 3.693636 5.149520 6.245805 2.499407 6.193514 5.795858 1.416515 3.674154 5.959366 2.892886 0.000000 3.866597 6.084371 5.936484 4.849765 3.665384 1.406069 6.435124 4.180622 3.853082 5.118876 4.733550 3.855521 4.501147 6.088137 2.435783 5.972058 5.096312 2.802895 4.649511 4.687596 1.410577 2.468453 0.000000 3.857306 6.359832 6.117502 5.867874 4.424581 2.378342 7.155178 3.769868 4.283709 5.675061 5.457063 4.263161 4.770126 6.735574 2.834719 6.563212 5.854181 2.414386 4.643213 5.246842 2.480553 1.402827 1.432615 0.000000 5.484531 7.119556 6.582449 4.968344 3.180689 1.471180 7.190217 6.431573 4.797099 5.819505 5.730575 5.444781 5.169825 7.057575 4.312027 6.894825 5.700562 5.130670 6.578171 4.585272 2.886602 4.919918 2.456300 3.730315 0.000000 2.137652 3.388565 3.407170 2.690344 2.462258 3.520579 4.812026 4.804218 1.103622 2.207670 4.456405 3.958718 2.165195 5.179350 3.203496 3.897169 2.628502 3.888500 4.831900 2.594265 2.700839 4.155915 3.023438 3.757951 3.743975 0.000000 3.351594 2.074857 2.649247 2.686826 3.940113 6.119044 4.558918 6.589751 2.197252 1.104776 5.624505 5.568769 2.664467 5.611470 5.403262 3.378415 2.161074 6.092656 6.300561 3.057873 5.211296 6.577542 5.738343 6.400155 6.037576 2.719136 0.000000 5.761125 6.619378 8.400435 4.340347 7.382578 6.179062 3.449583 4.183490 5.939848 5.901196 1.110321 2.144132 7.427586 2.182020 3.199013 4.273841 4.623298 4.282173 3.038502 7.907093 3.822627 5.541428 5.168775 5.890101 6.067407 5.382122 6.687596 0.000000 4.713528 5.368290 6.948995 2.616995 5.871622 5.249692 2.699640 4.437255 4.533874 4.415137 1.105831 2.159898 5.988454 2.183008 2.799042 3.224953 3.113144 4.162484 3.471728 6.326332 2.995801 5.289155 4.398493 5.364159 4.972254 3.914872 5.079078 1.773026 0.000000 2.473405 3.832786 2.115566 5.110475 2.774739 4.484679 6.966112 5.811135 2.139785 3.450643 6.784108 5.921141 1.112715 7.398631 4.976848 5.742267 4.673048 4.922332 6.340058 2.187036 4.643780 4.565312 4.223972 4.187702 5.210766 2.635371 3.722571 7.719170 6.435822 0.000000 6.304434 6.247262 8.556141 4.270039 8.305519 7.879326 2.075497 5.408230 6.393511 5.779876 2.186672 3.472703 7.918036 1.106266 4.792247 3.420216 4.324128 5.800739 4.034940 8.484058 5.488944 7.162211 6.888544 7.612545 7.656724 6.114785 6.461539 2.307065 2.686820 8.432233 0.000000 5.243880 5.330439 7.778104 4.403672 8.030972 7.638797 2.103619 4.108374 5.692768 5.183886 2.203845 2.709529 7.216475 1.107522 4.121683 2.820672 3.995805 4.781026 2.749461 8.070045 5.166905 6.181809 6.457347 6.886318 7.738117 5.634480 6.066896 2.709582 3.070537 7.595965 1.770630 0.000000 3.212482 2.802760 5.350319 3.174330 6.329052 6.778613 2.118515 4.041752 3.588281 2.879914 3.176983 3.050026 5.007666 2.631221 3.817016 1.107574 2.161084 4.352454 3.244395 6.024085 4.640519 5.497061 5.694092 6.063034 6.996178 3.906256 3.834168 4.219749 3.456242 5.486189 3.665963 2.531913 0.000000 4.250303 2.652313 5.349895 3.136031 6.730678 7.799898 2.137053 5.798297 4.142838 2.828015 4.300352 4.597339 5.351310 3.400234 5.319776 1.111978 2.129288 6.005795 4.963019 6.182860 5.865683 7.064493 6.915926 7.453421 7.785459 4.565742 3.361918 5.314095 4.294809 6.093571 4.152189 3.550679 1.761723 0.000000 5.445135 4.742609 6.936020 2.512786 6.951535 7.390646 1.027606 6.055994 5.092088 4.113616 2.953807 4.054915 6.482746 2.090939 4.974928 2.071166 2.616768 6.115933 4.905672 6.892789 5.303171 7.306932 6.615467 7.503940 7.010575 4.922085 4.527486 3.683798 2.690765 7.231574 2.334343 2.968751 2.964334 2.612125 0.000000 4.823318 5.833585 7.891117 5.601606 8.069688 7.103567 4.156867 2.167759 5.770824 5.829675 3.022897 2.254399 7.179810 3.137657 3.353640 4.246136 5.081338 3.306008 1.088552 8.229290 4.746344 4.653824 5.737041 5.700641 7.618820 5.736712 6.892078 3.327071 4.036949 7.205455 3.855640 2.373419 3.408112 5.035080 5.036188 0.000000 4.592229 5.019520 2.579508 5.538481 2.144567 5.144726 7.991077 8.002628 3.500565 4.289554 8.083102 7.586188 2.170218 8.669733 6.667367 6.866610 5.480870 6.992339 8.315161 1.107229 5.913439 6.662678 5.491035 5.905904 5.313049 3.655887 3.873236 8.998959 7.431306 2.529340 9.575744 9.118230 6.992341 7.092116 7.946138 9.200676 0.000000 4.231990 4.187618 2.688590 3.974293 2.052143 5.058181 6.555267 7.564651 2.808259 3.126374 6.893388 6.684264 2.189633 7.354532 6.001397 5.550110 4.076615 6.647060 7.578572 1.102511 5.259186 6.667339 5.254643 5.998833 4.875340 2.818638 2.506037 7.825390 6.140503 3.105633 8.175612 7.928050 5.899464 5.777221 6.377231 8.405149 1.792758 0.000000 4.270991 6.121487 7.426533 6.593906 7.570407 6.326212 6.067712 1.017248 5.555916 6.196365 4.694330 3.272291 6.619351 5.300029 3.271026 5.653828 6.010198 2.156402 2.157520 7.783901 4.562262 2.928434 4.940630 4.285488 7.286197 5.595738 7.283278 5.066340 5.424373 6.253045 6.170629 4.735039 4.662340 6.408538 6.893565 2.546153 8.584091 8.283243 0.000000 4.177425 5.671209 6.205016 3.240074 4.052760 2.793520 4.814536 4.476816 3.803963 4.475658 3.149098 2.970765 4.900488 4.504179 2.190614 4.704835 3.860963 3.471206 4.248265 4.949690 1.093508 3.986365 2.191747 3.478543 2.589538 2.799127 5.033364 3.590528 2.477241 5.111670 5.143637 5.163558 4.747775 5.728147 4.782668 5.214739 5.973969 5.058951 5.457525 0.000000 4.142522 6.657351 6.793792 7.013214 6.169685 4.551640 7.613114 2.911750 5.180746 6.426495 6.008913 4.537203 5.723997 7.057890 3.497899 6.961821 6.659146 2.199523 4.229193 6.638897 3.987913 1.095076 3.462126 2.173365 5.875554 5.043104 7.333987 6.421289 6.291970 4.993915 7.986988 6.860232 6.162674 7.763175 8.211475 5.079018 7.232048 7.428247 2.893893 5.081399 0.000000 0.994238 3.391034 4.131189 3.966136 4.291443 4.281142 4.832519 2.909039 2.053944 3.045699 4.166394 3.045250 3.165986 4.833797 2.356999 3.860002 3.372110 2.276066 3.297504 4.301345 2.841405 2.727340 3.162410 3.117929 5.046862 2.223296 4.024476 5.065995 4.191365 3.043812 5.904637 4.852650 3.243800 4.571626 5.365909 4.177848 5.160195 4.767047 3.526929 3.553652 3.406558 0.000000 1.923709 1.004583 3.139651 4.017512 5.315037 6.560542 4.433719 4.807160 2.381019 1.973743 5.255278 4.651160 3.210447 5.115475 4.656167 3.002753 2.846513 4.759121 4.739259 4.563817 5.156931 5.348937 5.669699 5.761676 7.027464 3.332235 2.841641 6.338749 5.266047 3.621338 6.170101 5.034468 2.557908 3.005032 5.007219 5.158379 5.284832 4.660400 5.211358 5.486095 5.816302 2.704250 0.000000 4.566038 7.071582 6.427762 6.746161 4.583110 2.532292 8.197428 4.713837 4.923932 6.410141 6.538917 5.356644 5.101291 7.821481 3.927670 7.543590 6.747870 3.421203 5.687389 5.453334 3.448978 2.179230 2.171340 1.093973 3.999843 4.445791 7.045600 6.951559 6.400177 4.362837 8.698695 7.972032 7.050669 8.389369 8.520651 6.726589 5.936008 6.321562 5.096562 4.355104 2.522273 3.964174 6.487152 0.000000 2.931960 2.009585 0.998879 4.787039 4.430267 6.641529 6.168827 6.616458 2.497360 2.421026 6.988093 6.435077 2.028682 7.031699 6.048632 4.744910 3.943032 6.182383 6.755031 3.194960 6.054674 6.340433 6.182935 6.328368 7.039596 3.538310 2.429613 8.074035 6.697845 2.651496 8.038371 7.161187 4.664382 4.604306 6.453059 7.337339 3.538718 3.332120 7.029580 6.290411 6.779958 3.911673 2.328662 6.761885 0.000000 4.127197 5.615207 4.021952 5.148497 0.990973 2.736587 7.579350 6.637527 3.292066 4.604614 6.887616 6.253816 2.718221 7.859985 5.057495 6.696953 5.340998 5.391254 7.070630 2.043258 4.047096 4.882491 3.300969 3.825407 3.145741 2.814445 4.646448 7.622411 6.254357 2.572006 8.735076 8.336292 6.681656 7.283030 7.573509 8.090840 2.450799 2.897676 7.290472 4.229028 5.566381 4.210718 5.567274 3.802021 4.739932 0.000000 6.343171 7.941435 7.080928 5.869435 3.433666 2.051913 8.217647 7.436737 5.581121 6.634235 6.816130 6.539731 5.706555 8.132345 5.375482 7.895000 6.629683 6.099828 7.651400 4.898435 3.957939 5.726740 3.331048 4.427299 1.099884 4.581889 6.731091 7.123765 6.029660 5.703282 8.707998 8.830996 8.026813 8.741986 7.986676 8.700523 5.444456 5.213551 8.253033 3.683700 6.600245 5.974218 7.891560 4.452311 7.652274 3.327693 0.000000 5.001474 6.321772 5.820700 4.077587 2.503457 2.127376 6.520761 6.453985 4.086460 4.952741 5.422337 5.269706 4.479328 6.590434 4.275827 6.158565 4.856777 5.228751 6.467372 3.801307 2.903737 5.191739 2.799611 4.127753 1.104779 3.031389 5.061805 5.908610 4.558249 4.730321 7.212652 7.326586 6.378189 6.977099 6.275848 7.471872 4.621027 3.923372 7.346979 2.405182 6.187973 4.713648 6.352783 4.520975 6.264010 2.793669 1.800578 0.000000 5.988198 7.607260 7.416889 5.085774 4.188269 2.132179 7.037438 6.365807 5.408684 6.298334 5.325726 5.192315 6.009374 6.733807 4.200649 6.963148 5.916070 5.148530 6.380785 5.531594 2.839225 5.112907 2.744397 4.061913 1.107142 4.317048 6.593248 5.477275 4.585262 6.084785 7.211511 7.453262 7.080326 7.929173 6.827095 7.379586 6.332659 5.724434 7.259717 2.369382 6.107162 5.425841 7.488767 4.463514 7.777022 4.204894 1.806248 1.822865 0.000000 C17H24N2O6 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 0 328.19169999999974 AuxInfo=1/0/N:25,24,22,11,14,21,19,16,20,12,23,15,18,17,13,10,9,7,8,5,4,3,2,1,6/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,21.1/rA:49OOOO1OONNCCCC3CCC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;;s11;s3s9;s7s11;s12;s7;s4s10s16;s8s15;s8s12;s5s13;s15;s18;s6s21;s22s23;s6;s9;s10;s11;s11;s13;s14;s14;s16;s16;s7;s19;s20;s20;s8;s21;s22;s1;s2;s24;s3;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2400155 0.2138947 0.1557167 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= 19701 NPrTT= 100278 LenC2= 17580 LenP2D= 54847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.16D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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 -1221.07030576021 -1221.06063915018 0.009666610032 -1221.37851296799 -0.317873817809 -1221.38771951611 -0.009206548124 -1221.48207277988 -0.094353263767 -1221.48660242624 -0.004529646357 -1221.48680548271 -0.000203056473 -1221.48697267698 -0.000167194270 -1221.48698431922 -0.000011642240 -1221.48679397662 0.000190342600 -1221.48679782427 -0.000003847644 -1221.48679557063 0.000002253634 -1221.48679860612 -0.000003035488 -1221.48679870126 -0.000000095142 -1221.48679870342 -0.000000002159 -1221.48679870381 -0.000000000389 -1221.48679870387 -0.000000000064 -1221.48679870388 -0.000000000008 -1221.48679870 18 1.215760995861e+03 -7.746221180856e+03 2.863750563782e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289132 IEndB= 289132 NGot= 939524096 MDV= 939340707 LenX= 939340707 LenY= 939251462 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= 939523304 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= 800000000 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= 1.92D-14 1.00D-09 XBig12= 4.71D+02 1.27D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 1.50D+02 2.37D+00. 147 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 6.39D-01 5.65D-02. 147 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 3.02D-04 8.58D-04. 98 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 3.17D-08 1.10D-05. 5 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 2.68D-12 1.08D-07. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 1.53D-15 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 694 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.722 22.157 186.836 10.785 -8.533 201.419 460.632 66.053 300.122 46.356 -18.138 424.248 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10390.500S 2017-10-20T01:10:06.000+02:00 -18.79183 -18.77768 -18.77536 -18.76970 -18.76389 -18.74660 -14.05624 -13.98171 -9.99517 -9.96805 -9.96752 -9.96463 -9.95185 -9.94983 -9.94245 -9.94197 -9.94012 -9.93310 -9.92642 -9.92400 -9.92031 -9.91282 -9.91241 -9.91125 -9.89992 -0.97054 -0.96486 -0.95833 -0.93076 -0.92691 -0.91376 -0.90983 -0.82443 -0.77747 -0.73734 -0.71472 -0.69113 -0.68601 -0.67312 -0.65944 -0.63592 -0.63293 -0.60054 -0.56955 -0.56720 -0.54345 -0.53944 -0.51322 -0.50585 -0.50011 -0.48480 -0.47610 -0.46399 -0.45108 -0.44609 -0.44204 -0.43474 -0.42810 -0.41953 -0.41489 -0.40981 -0.40614 -0.40275 -0.39353 -0.38524 -0.38122 -0.37567 -0.37348 -0.36609 -0.36424 -0.36145 -0.35705 -0.35189 -0.33820 -0.32823 -0.32647 -0.32366 -0.31162 -0.30749 -0.30248 -0.29500 -0.28334 -0.28191 -0.28031 -0.26542 -0.26279 -0.25706 -0.24191 -0.22729 -0.21071 -0.20933 -0.19737 -0.18661 -0.16679 -0.07733 -0.05813 -0.01917 0.00553 0.01380 0.02763 0.03851 0.05339 0.06354 0.07296 0.07843 0.08800 0.09475 0.09655 0.10137 0.10353 0.10578 0.11119 0.11777 0.12200 0.12647 0.13276 0.13474 0.14029 0.14220 0.14761 0.15130 0.15594 0.15914 0.16190 0.16692 0.17271 0.17473 0.17983 0.18523 0.18891 0.19077 0.19840 0.20151 0.21024 0.21463 0.21706 0.22193 0.22350 0.23237 0.23778 0.24556 0.24982 0.25261 0.26773 0.27664 0.28220 0.28434 0.29017 0.29277 0.30033 0.30329 0.31652 0.32000 0.32345 0.32690 0.33300 0.33767 0.33798 0.34562 0.34875 0.35521 0.36190 0.36792 0.37401 0.37809 0.37974 0.38399 0.39066 0.39830 0.40042 0.41012 0.41433 0.42530 0.42597 0.43280 0.44415 0.45094 0.45897 0.46125 0.47139 0.47778 0.49223 0.49804 0.50598 0.51113 0.52817 0.53394 0.54224 0.55062 0.56423 0.57371 0.58548 0.58848 0.60017 0.61516 0.62171 0.62949 0.64410 0.65689 0.66343 0.68084 0.68667 0.69907 0.70828 0.72114 0.73460 0.74169 0.75877 0.76275 0.77911 0.79389 0.80017 0.80912 0.81411 0.82644 0.82724 0.84261 0.85836 0.86803 0.86998 0.88457 0.89435 0.90541 0.91305 0.91761 0.93001 0.94035 0.96026 0.96267 0.97104 0.97940 0.98994 0.99994 1.00772 1.01517 1.02760 1.04281 1.04815 1.05283 1.06144 1.07410 1.08623 1.09776 1.10634 1.11504 1.13449 1.13816 1.16120 1.16347 1.16680 1.17451 1.18599 1.20834 1.22356 1.25269 1.27049 1.28584 1.29698 1.32076 1.34032 1.35627 1.38734 1.40929 1.42470 1.48403 1.49743 1.54140 1.63143 1.65549 1.71761 1.76951 1.78919 1.83880 22.32293 22.39111 22.48573 22.51463 22.52904 22.55609 22.57313 22.58466 22.59082 22.62418 22.63536 22.64477 22.66198 22.67455 22.71539 22.74297 22.79788 31.49648 31.50554 41.47464 41.50652 41.50958 41.54411 41.56240 41.58061 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 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.507652 -0.445347 -0.460686 -0.227436 -0.449985 -0.288793 -0.275286 -0.392545 -0.167498 -0.248554 -0.534821 0.340269 -0.080775 -0.439090 0.122743 -0.500722 0.169306 0.148070 -0.426601 -0.349480 -0.576495 -0.306489 0.301526 -0.353951 -0.547748 0.284243 0.283861 0.218226 0.248317 0.223447 0.216182 0.213750 0.245884 0.284499 0.278313 0.267144 0.224292 0.223533 0.308398 0.276608 0.233734 0.395441 0.374473 0.253840 0.371887 0.354957 0.238920 0.264750 0.213340 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 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 -0.112211 -0.070875 -0.088800 -0.227436 -0.095028 -0.288793 0.003027 -0.084147 0.116746 0.035307 -0.068278 0.340269 0.142673 -0.009158 0.122743 0.029661 0.169306 0.148070 -0.159457 0.098345 -0.299886 -0.072755 0.301526 -0.100111 0.169262 0.00000 -1.18085819e+00 1.51331670e+00 -7.00923066e-01 2.53721586e+02 2.21569500e+01 1.86836342e+02 1.07845099e+01 -8.53271456e+00 2.01418877e+02 -11.3772 -3.9528 -0.0005 -0.0005 -0.0003 7.3093 21.8656 31.6306 39.7246 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 21.2727 31.4833 39.5656 47.0068 59.6069 64.2345 81.1277 82.7365 112.7106 122.8071 138.3627 144.3830 159.1709 174.8665 184.2494 208.5801 213.3633 224.1283 244.1333 254.3047 272.9278 290.0168 300.8797 304.5548 314.9421 358.1398 378.4050 385.2688 390.8459 415.6304 425.5208 439.1113 456.4949 478.7825 493.7804 496.9123 503.8616 506.0915 526.1663 556.9874 563.6562 593.9479 611.6621 634.1933 660.0831 681.0760 711.5744 734.7960 740.5653 744.2135 783.6430 795.9679 800.9879 805.5478 811.5579 840.0420 848.4271 901.9896 908.1473 916.8637 933.7588 944.4501 959.4088 966.2674 980.7143 982.3557 984.1966 1020.2159 1044.7898 1045.2991 1058.8792 1098.1147 1098.7469 1123.3393 1125.6270 1135.2196 1146.2972 1158.9190 1160.8967 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