Gaussian 09 GINC-KIMIK2035 CBGUSER 000003145 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.2341999999998 0 1 AuxInfo=1/0/N:24,22,23,21,18,20,19,16,17,15,14,13,12,11,9,8,6,4,3,5,7,10,1,2/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,22.3,24.1/rA:58OO1CCCCCC3C3C3CC3C3CC3CC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s1s2s7;s9;s11;s12;s13;s14;;s15s16;;s16;s18s19;s18;;s21s22;s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s13;s14;s14;s1;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2280.inp" -scrdir="/scratch/" chk=000003145.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000003145 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 13 13 14 14 14 15 15 16 16 16 16 17 18 18 18 18 19 19 20 21 21 22 22 22 22 23 24 24 24 10 43 10 4 5 25 26 6 27 28 7 29 30 8 31 32 10 33 34 9 35 11 36 12 37 38 13 39 14 40 15 41 42 17 44 17 19 45 46 47 20 21 48 49 20 50 51 23 52 23 24 53 54 55 56 57 58 1.3579 0.981 1.2216 1.5298 1.531 1.0968 1.097 1.53 1.0974 1.0963 1.5282 1.0974 1.0975 1.5007 1.0967 1.0965 1.5089 1.0954 1.094 1.3414 1.0877 1.5001 1.0875 1.5012 1.0964 1.0969 1.3426 1.0895 1.5013 1.0893 1.5031 1.0967 1.0961 1.3423 1.0896 1.4997 1.4998 1.0973 1.0962 1.089 1.5005 1.5022 1.0966 1.0966 1.3419 1.0878 1.0876 1.3421 1.0866 1.5038 1.5228 1.0966 1.0967 1.0887 1.0951 1.095 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 10 4 4 4 5 5 25 3 3 3 6 6 27 3 3 3 7 7 29 4 4 4 8 8 31 5 5 5 10 10 33 6 6 9 8 8 11 1 1 2 9 9 9 12 12 37 11 11 13 12 12 14 13 13 13 15 15 41 14 14 17 17 17 17 19 19 45 15 15 16 20 20 20 21 21 48 16 16 20 18 18 19 18 18 23 23 23 23 24 24 53 21 21 22 22 22 22 56 56 57 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 43 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 10 33 34 33 34 34 9 35 35 11 36 36 2 7 7 12 37 38 37 38 38 13 39 39 14 40 40 15 41 42 41 42 42 17 44 44 19 45 46 45 46 46 16 47 47 21 48 49 48 49 49 20 50 50 19 51 51 23 52 52 24 53 54 53 54 54 22 55 55 56 57 58 57 58 58 111.903 112.9703 109.712 109.2595 109.4383 108.4397 106.8272 111.587 109.4871 110.0082 109.8479 108.748 107.0537 113.4862 108.385 109.4922 109.3116 109.6562 106.2478 110.7385 109.7696 109.7562 110.8329 108.6021 107.0593 111.8177 109.8204 110.3293 108.2481 107.3432 109.2034 124.0686 116.6301 119.3008 123.364 119.3978 117.2372 123.7108 110.0184 126.2706 111.9772 108.4851 110.9724 108.4651 110.2329 106.5077 127.4113 115.2724 117.3131 127.0081 117.5535 115.4384 111.7117 110.3277 108.9822 110.1889 108.9256 106.551 127.4068 115.243 117.3465 111.8497 109.4964 109.1207 110.8711 109.2597 106.0631 127.1604 117.6188 115.2112 111.716 110.7862 108.3824 108.26 111.0163 106.5648 123.8517 116.8336 119.3139 123.6536 117.0007 119.3414 123.5111 116.3471 120.125 116.9765 107.9423 107.9174 108.4636 108.4355 106.6522 127.3139 118.1655 114.5203 111.2759 111.3402 110.0354 108.5551 107.7371 107.7604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 43 43 5 5 5 25 25 25 26 26 26 4 4 4 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 31 31 32 32 5 5 33 33 34 34 6 6 35 35 8 8 8 36 36 36 9 9 37 37 38 38 11 11 39 39 12 12 12 40 40 40 13 13 41 41 42 42 14 14 44 44 19 19 45 45 46 46 17 17 45 45 46 46 21 21 48 48 49 49 20 20 48 48 49 49 16 16 50 50 18 18 52 52 24 24 53 53 54 54 23 23 23 53 53 53 54 54 54 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 20 20 20 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 2 7 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 10 33 34 10 33 34 10 33 34 9 35 9 35 9 35 1 2 1 2 1 2 11 36 11 36 12 37 38 12 37 38 13 39 13 39 13 39 14 40 14 40 15 41 42 15 41 42 17 44 17 44 17 44 16 47 16 47 15 47 15 47 15 47 20 50 20 50 20 50 19 51 19 51 19 51 23 52 23 52 23 52 18 51 18 51 22 55 22 55 21 55 21 55 21 55 56 57 58 56 57 58 56 57 58 -0.2519 179.8945 -177.1094 -55.2839 62.0984 60.4914 -177.6831 -60.3009 -56.3114 65.5141 -177.1037 -62.9574 175.4152 59.9214 59.5947 -62.0327 -177.5264 175.7794 54.152 -61.3417 -178.5499 -55.8531 61.5547 59.8332 -177.47 -60.0622 -57.0245 65.6723 -176.92 -177.1566 -56.9699 63.4541 -56.0481 64.1386 -175.4374 60.0549 -179.7584 -59.3345 122.0531 -58.1919 -0.0235 179.7316 -117.3629 62.3922 -179.0462 1.1049 59.8515 -119.9974 -57.9107 122.2404 -179.7421 0.6545 0.509 -179.0944 120.837 -119.4906 -2.8109 -59.5516 60.1208 176.8005 -120.6457 60.0243 119.6701 -59.6599 3.4166 -175.9134 179.9978 -0.0669 -0.6841 179.2512 -115.4477 7.4849 124.1445 64.6157 -172.4516 -55.792 114.4964 -66.2246 -8.5152 170.7637 -125.0628 54.2162 -179.9962 -1.1779 0.7381 179.5563 88.2324 -90.6103 -35.0766 146.0808 -150.7606 30.3967 -116.5007 63.8312 6.0276 -173.6405 122.5729 -57.0952 -119.6784 61.0806 1.1139 -178.1272 117.6966 -61.5445 -120.2287 61.2636 117.5185 -60.9892 0.8791 -177.6286 -179.6465 -0.4222 0.0139 179.2382 -178.9922 0.8091 -0.5384 179.263 0.002 -179.8055 -122.5697 57.6228 122.5162 -57.2913 60.6855 -60.5639 -179.9742 -177.0125 61.7381 -57.6722 -61.5605 177.1901 57.7798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 348 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 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 112234 LenC2= 19012 LenP2D= 55905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.87D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00217 0.00261 0.00399 0.00460 0.00486 0.00519 0.00609 0.00635 0.00745 0.00752 0.00768 0.00809 0.00952 0.01402 0.01605 0.01615 0.01618 0.01621 0.01629 0.01632 0.01769 0.01826 0.01953 0.02234 0.02420 0.02430 0.02923 0.03405 0.03441 0.03530 0.03598 0.03708 0.03818 0.04098 0.04419 0.04528 0.04782 0.04853 0.04863 0.04923 0.04951 0.05260 0.05370 0.05452 0.05556 0.05620 0.05657 0.06153 0.06365 0.06520 0.06659 0.06934 0.08222 0.08355 0.08439 0.08637 0.09203 0.09388 0.09602 0.09914 0.09923 0.09953 0.10000 0.10121 0.12280 0.12365 0.12655 0.13025 0.13168 0.13255 0.13398 0.13475 0.13797 0.15364 0.15792 0.15957 0.15983 0.15994 0.15997 0.15998 0.15999 0.16003 0.16004 0.16016 0.16021 0.16050 0.16069 0.16099 0.20813 0.21540 0.21819 0.21932 0.21948 0.21964 0.21986 0.21998 0.22020 0.22057 0.22090 0.22155 0.22290 0.22555 0.22959 0.23888 0.24690 0.25419 0.26945 0.29371 0.29512 0.29691 0.30150 0.30479 0.31352 0.32077 0.32144 0.32219 0.32252 0.32285 0.32348 0.32387 0.32599 0.33228 0.33657 0.33904 0.33977 0.33990 0.34000 0.34010 0.34028 0.34034 0.34045 0.34049 0.34064 0.34078 0.34093 0.34096 0.34099 0.34123 0.34167 0.34183 0.34231 0.34250 0.34290 0.34329 0.34363 0.34770 0.34868 0.34885 0.34912 0.34990 0.35058 0.35091 0.35096 0.35215 0.35400 0.36859 0.45336 0.51289 0.55680 0.56580 0.56710 0.56802 0.58194 0.64210 0.77228 0.95640 3.72286 RFO step: Lambda=-8.95243448D-08. 1 2 3 0.00199809 0.00000357 0.00000000 0.00000095 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 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2.02744 2.07569 1.95175 1.92224 1.90092 1.91445 1.90555 1.86684 2.18191 2.07489 2.02599 1.95914 1.90117 1.92276 1.91906 1.89813 1.86106 2.17954 2.02672 2.07675 2.18043 2.02102 2.08148 2.17277 2.01459 2.09579 2.01937 1.89294 1.88523 1.90737 1.90911 1.84148 2.21726 2.05813 2.00766 1.94181 1.94210 1.92982 1.88147 1.87975 1.88651 -0.04443 3.08488 -3.05985 -0.93827 1.10321 1.07245 -3.08915 -1.04767 -0.94231 1.17927 -3.06243 -1.12790 3.03127 1.00397 1.01925 -1.10477 -3.13207 3.03617 0.91215 -1.11515 3.13033 -1.01772 1.00528 1.00721 -3.14084 -1.11785 -1.01006 1.12507 -3.13511 3.11269 -1.02959 1.02640 -1.04059 1.10032 -3.12688 0.97357 3.11448 -1.11272 2.06795 -1.04748 -0.06378 3.10397 -2.10697 1.06079 2.91056 -0.24421 0.74191 -2.41287 -1.24180 1.88661 -3.10970 0.01377 0.00506 3.12854 2.09171 -2.08822 -0.04834 -1.03223 1.07103 3.11091 -2.13196 0.98855 2.04863 -1.11405 0.00875 3.12926 3.11467 -0.00502 -0.00525 -3.12493 -2.15583 -0.01875 2.02104 0.96445 3.10153 -1.14187 1.96894 -1.14307 -0.16505 3.00613 -2.20626 0.96492 -3.10276 0.00733 0.00849 3.11858 1.95516 -1.15573 -0.17830 2.99400 -2.22047 0.95182 -2.17983 0.94163 -0.04192 3.07954 1.99849 -1.16323 -2.14914 0.96810 -0.01962 3.09763 2.01601 -1.14992 -2.22999 0.90264 1.93388 -1.21667 -0.09791 3.03473 3.11033 -0.00614 -0.01060 -3.12707 -3.11943 0.00366 0.03151 -3.12858 -0.09476 3.06488 -2.24438 0.91526 2.05106 -1.07249 1.06660 -1.03182 -3.12855 -3.07458 1.11018 -0.98655 -1.06657 3.11819 1.02146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000017 0.008621 0.001999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.344383e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 13 13 14 14 14 15 15 16 16 16 16 17 18 18 18 18 19 19 20 21 21 22 22 22 22 23 24 24 24 10 43 10 4 5 25 26 6 27 28 7 29 30 8 31 32 10 33 34 9 35 11 36 12 37 38 13 39 14 40 15 41 42 17 44 17 19 45 46 47 20 21 48 49 20 50 51 23 52 23 24 53 54 55 56 57 58 1.4065 0.9958 1.251 1.5466 1.5476 1.1104 1.1092 1.553 1.1104 1.1078 1.5426 1.1069 1.1069 1.5148 1.1083 1.111 1.5143 1.1064 1.1077 1.358 1.1025 1.5214 1.1023 1.5217 1.112 1.1063 1.3574 1.102 1.5225 1.1016 1.5218 1.1064 1.1114 1.3573 1.1018 1.5218 1.5221 1.1063 1.1115 1.1019 1.5205 1.5223 1.1099 1.1098 1.3582 1.102 1.1014 1.3596 1.1004 1.5171 1.5417 1.1105 1.1104 1.1032 1.1058 1.1057 1.105 -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 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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 10 4 4 4 5 5 25 3 3 3 6 6 27 3 3 3 7 7 29 4 4 4 8 8 31 5 5 5 10 10 33 6 6 9 8 8 11 1 1 2 9 9 9 12 12 37 11 11 13 12 12 14 13 13 13 15 15 41 14 14 17 17 17 17 19 19 45 15 15 16 20 20 20 21 21 48 16 16 20 18 18 19 18 18 23 23 23 23 24 24 53 21 21 22 22 22 22 56 56 57 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 43 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 10 33 34 33 34 34 9 35 35 11 36 36 2 7 7 12 37 38 37 38 38 13 39 39 14 40 40 15 41 42 41 42 42 17 44 44 19 45 46 45 46 46 16 47 47 21 48 49 48 49 49 20 50 50 19 51 51 23 52 52 24 53 54 53 54 54 22 55 55 56 57 58 57 58 58 108.8252 114.323 109.2315 108.6548 109.6257 108.4881 106.1972 112.7054 109.3042 110.6446 109.1569 108.3348 106.4942 113.0149 109.5617 109.8669 108.956 109.1289 106.0719 112.5144 109.4328 108.2899 109.7812 109.9714 106.6703 113.2428 111.4093 110.9078 108.525 106.4018 105.9736 125.1065 116.0473 118.8295 125.228 118.8196 115.9447 121.5443 111.0199 127.4314 111.8931 108.8964 110.0594 108.9619 109.9857 106.9032 125.1068 115.9318 118.9505 124.7757 119.1078 116.1053 111.9316 109.717 109.1249 110.0271 108.9571 106.9476 124.8926 116.1637 118.9226 111.8396 110.1273 108.911 109.6913 109.1795 106.961 125.0038 118.8842 116.0896 112.2525 108.931 110.1643 109.9514 108.7543 106.6319 124.8728 116.1272 118.9903 124.9325 115.7986 119.255 124.4934 115.4307 120.0741 115.701 108.4549 108.0199 109.2836 109.382 105.5108 127.034 117.9239 115.0345 111.2612 111.2746 110.5693 107.8016 107.6997 108.0872 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-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 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 43 43 5 5 5 25 25 25 26 26 26 4 4 4 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 31 31 32 32 5 5 33 33 34 34 6 6 35 35 8 8 8 36 36 36 9 9 37 37 38 38 11 11 39 39 12 12 12 40 40 40 13 13 41 41 42 42 14 14 44 44 19 19 45 45 46 46 17 17 45 45 46 46 21 21 48 48 49 49 20 20 48 48 49 49 16 16 50 50 18 18 52 52 24 24 53 53 54 54 23 23 23 53 53 53 54 54 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 20 20 20 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 2 7 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 10 33 34 10 33 34 10 33 34 9 35 9 35 9 35 1 2 1 2 1 2 11 36 11 36 12 37 38 12 37 38 13 39 13 39 13 39 14 40 14 40 15 41 42 15 41 42 17 44 17 44 17 44 16 47 16 47 15 47 15 47 15 47 20 50 20 50 20 50 19 51 19 51 19 51 23 52 23 52 23 52 18 51 18 51 22 55 22 55 21 55 21 55 21 55 56 57 58 56 57 58 56 57 -2.5464 176.7386 -175.336 -53.7702 63.1948 61.4301 -177.0041 -60.0391 -54.0112 67.5546 -175.4804 -64.6641 173.6346 57.4804 58.3567 -63.3446 -179.4988 173.9192 52.2179 -63.9363 179.4379 -58.2371 57.6748 57.7886 -179.8864 -63.9746 -57.7907 64.5344 -179.5538 178.3438 -58.9858 58.8028 -59.6146 63.0558 -179.1556 55.7868 178.4572 -63.7542 118.5207 -59.9697 -3.6074 177.9021 -120.6762 60.8334 166.836 -13.9313 42.58 -138.1874 -71.0718 108.1608 -178.1503 0.7913 0.3016 179.2432 119.8114 -119.6777 -2.7956 -59.1573 61.3536 178.2356 -122.2411 56.5393 117.2862 -63.9333 0.4079 179.1883 178.4398 -0.2933 -0.3069 -179.04 -123.5099 -1.0659 115.8073 55.2574 177.7014 -65.4254 112.8541 -65.4517 -9.413 172.2812 -126.3657 55.3285 -177.7946 0.4097 0.4681 178.6724 112.0859 -66.1635 -10.1561 171.5946 -127.1553 54.5954 -124.7974 54.058 -2.3063 176.549 114.5999 -66.5447 -123.2172 55.4136 -1.2051 177.4257 115.4294 -65.9399 -127.8387 51.6656 110.732 -69.7638 -5.6803 173.8239 178.2291 -0.3579 -0.596 -179.183 -178.722 0.2211 1.7954 -179.2615 -5.4631 175.5676 -128.6237 52.407 117.4839 -61.4854 61.1367 -59.0983 -179.2289 -176.1399 63.6252 -56.5055 -61.089 178.676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 0.9979 0.2546 0.3939 1.1026 -160.3517 -142.4795 -138.7594 -5.9492 -0.5813 -1.6055 -13.1548 4.7174 8.4375 -5.9492 -0.5813 -1.6055 100.7917 26.2181 13.9351 -36.4700 45.8303 20.0452 -3.9192 3.3636 9.8442 -11.1148 -9703.1149 -5512.5675 -1802.5967 -294.1093 -80.6832 -63.4202 -28.6397 -18.3405 5.3789 -2240.1244 -1650.1805 -1189.9758 15.1531 -27.0708 -17.3411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:24,22,23,21,18,20,19,16,17,15,14,13,12,11,9,8,6,4,3,5,7,10,1,2/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,22.3,24.1/rA:58OO1CCCCCC3C3C3CC3C3CC3CC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s1s2s7;s9;s11;s12;s13;s14;;s15s16;;s16;s18s19;s18;;s21s22;s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s13;s14;s14;s1;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2052627 0.1245640 0.0906050 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= 292 292 293 293 293 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 112234 LenC2= 18863 LenP2D= 55447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.83D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 291 291 291 291 291 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1007.08247227779 -1007.22308049469 -0.140608216899 -1007.56440628045 -0.341325785756 -1006.19831238789 1.366093892555 -1007.54937722741 -1.351064839513 -1007.70508219379 -0.155704966382 -1007.70529459617 -0.000212402377 -1007.70579945088 -0.000504854711 -1007.70581902423 -0.000019573355 -1007.70571334620 0.000105678029 -1007.70571856633 -0.000005220128 -1007.70571633693 0.000002229404 -1007.70571965854 -0.000003321610 -1007.70571974706 -0.000000088526 -1007.70571975236 -0.000000005294 -1007.70571975245 -0.000000000091 -1007.70571975259 -0.000000000143 -1007.70571975 17 1.003663533550e+03 -6.284198429549e+03 2.302675645016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 939524096 MDV= 939328955 LenX= 939328955 LenY= 939233650 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. 3.92597771e-01 1.00169180e-01 1.54952873e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015506267 0.023968210 0.014568645 -0.042133650 -0.004682316 -0.017261629 -0.001722928 0.005448770 -0.003308182 -0.003750274 -0.004274717 0.005271006 -0.003396406 -0.004418780 0.001598197 0.004228616 0.003073659 -0.006058672 -0.005832766 -0.005671100 -0.005459713 -0.006839680 -0.005959756 0.004487070 0.005630272 0.000730086 -0.003068496 0.029778051 -0.018428361 0.005448859 0.004050568 0.002538294 -0.002789828 0.005432204 -0.002657991 0.010852835 -0.001135423 0.001016328 -0.012749634 0.000158061 -0.001772108 0.009032548 0.000246697 0.005976201 -0.012063564 0.002856525 0.005534434 -0.003267606 0.007077134 -0.006677457 0.015235503 0.000667322 -0.000905436 -0.000305901 0.004841216 0.002682761 0.004078509 -0.005501687 0.000018173 0.000753820 -0.000392204 -0.000164803 0.004603585 0.000493229 0.000347264 0.001414499 -0.006011722 -0.001236320 -0.009573726 0.001746857 -0.001822086 -0.000231237 0.002349625 -0.001893469 0.007885777 -0.001786227 -0.007037729 -0.002093528 -0.001373427 0.001785628 -0.007676534 0.003565162 0.005813129 0.001785982 -0.006390751 -0.000028317 0.001760144 -0.001922916 0.001231359 -0.005829575 0.002309409 -0.001376536 0.006153062 -0.006066577 -0.007375340 -0.002337383 0.005218879 0.001941714 0.006504082 0.007269553 0.004253673 0.000596442 -0.001418063 0.002638706 -0.008742871 0.001450513 -0.001074532 0.008748296 0.007316114 -0.007286683 -0.000127914 -0.002770624 0.000975525 -0.005454309 0.001333221 -0.001748081 0.009442839 -0.003173393 0.002345568 -0.008681613 0.001405521 -0.001849986 0.006432083 0.007286298 0.002743231 -0.005070740 -0.009439477 0.007838398 -0.001308784 -0.002679011 0.002553961 -0.009001313 -0.002218806 0.003494848 -0.005888056 0.002089926 0.003774467 0.007096347 0.002425119 -0.004471328 0.008143246 0.000621159 -0.002026527 0.008299485 -0.007647368 0.004429014 -0.002440778 -0.001885088 -0.005873973 0.006026120 0.001668741 0.004182717 -0.007360235 0.006266600 -0.006467046 -0.000620475 -0.001544734 0.005629659 -0.007454706 -0.009175799 0.000309996 -0.001683512 -0.004398133 0.008232147 0.001378987 0.000140419 -0.004906809 0.005488445 0.006939933 0.000146180 0.000375359 -0.001762080 -0.003566515 -0.005551256 0.042133650 0.007011243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1007.72260150837 -1007.72261041488 -0.000008906512 -1007.72261039802 0.000000016855 -1007.72261044478 -0.000000046761 -1007.72261045229 -0.000000007507 -1007.72261045371 -0.000000001418 -1007.72261045392 -0.000000000212 -1007.72261045392 0.000000000005 -1007.72261045 8 1.002226041303e+03 -6.256614032303e+03 2.289768090572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 939524096 MDV= 939328955 LenX= 939328955 LenY= 939233650 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 V V V V V V -18.806887 -18.764586 -10.035106 -9.912524 -9.898455 -9.898317 -9.897563 -9.896521 -9.896105 -9.896053 -9.895750 -9.895589 -9.895531 -9.894493 -9.894019 -9.893891 -9.893632 -9.893616 -9.892266 -9.891873 -9.891442 -9.889557 -9.889496 -9.878368 -1.012255 -0.932303 -0.740994 -0.737322 -0.731364 -0.722717 -0.712451 -0.699407 -0.684577 -0.667702 -0.649283 -0.630857 -0.610365 -0.589770 -0.570271 -0.555673 -0.541224 -0.533230 -0.505541 -0.494242 -0.488911 -0.483752 -0.483017 -0.471629 -0.445366 -0.430091 -0.417675 -0.411228 -0.408734 -0.406561 -0.399067 -0.393451 -0.390065 -0.386595 -0.383735 -0.380820 -0.375379 -0.372157 -0.365157 -0.356351 -0.350599 -0.345774 -0.340177 -0.329454 -0.327520 -0.325364 -0.322079 -0.317756 -0.313741 -0.306131 -0.301393 -0.296797 -0.295517 -0.293432 -0.293129 -0.289428 -0.288188 -0.283543 -0.279637 -0.275725 -0.271850 -0.230761 -0.213028 -0.211648 -0.209527 -0.204141 -0.197152 -0.048112 -0.029536 -0.018697 -0.005907 0.004940 0.011335 0.036748 0.061020 0.083098 0.083344 0.094189 0.098532 0.104256 0.105809 0.108215 0.115990 0.118706 0.121831 0.127117 0.129221 0.134324 0.137916 0.139201 0.142192 0.144486 0.146354 0.149503 0.150666 0.154939 0.159114 0.161431 0.163161 0.166670 0.168820 0.170043 0.172852 0.177809 0.184153 0.186890 0.188215 0.190632 0.195879 0.200333 0.203196 0.203937 0.205982 0.206521 0.211868 0.216187 0.231203 0.237608 0.240603 0.242498 0.250950 0.252120 0.257419 0.259459 0.261703 0.268011 0.269554 0.276487 0.283120 0.289253 0.293926 0.297397 0.301595 0.306874 0.311553 0.315026 0.323974 0.328045 0.329941 0.335764 0.339035 0.344763 0.345764 0.351216 0.354304 0.357074 0.358877 0.363474 0.369532 0.374717 0.377542 0.385844 0.388121 0.396630 0.397414 0.402319 0.409973 0.415767 0.425300 0.427632 0.432365 0.433484 0.444197 0.449151 0.450573 0.454062 0.457273 0.465983 0.467127 0.474343 0.479302 0.485242 0.497657 0.500983 0.508280 0.513677 0.518964 0.524182 0.527928 0.537973 0.542874 0.551906 0.558920 0.568672 0.578378 0.591710 0.608863 0.616731 0.626195 0.630672 0.633011 0.643208 0.649565 0.656989 0.668130 0.691919 0.694705 0.714553 0.730591 0.734587 0.771818 0.789718 0.815931 0.821008 0.823588 0.846289 0.867609 0.871540 0.880864 0.893075 0.900451 0.912958 0.930326 0.936095 0.939883 0.955328 0.968758 0.983611 0.986112 0.992746 0.998183 1.010812 1.012677 1.021479 1.032085 1.040283 1.065192 1.067233 1.075670 1.085121 1.104585 1.107212 1.115972 1.120442 1.132834 1.141733 1.148317 1.156547 1.175393 1.214376 1.225973 1.237236 1.249326 1.264457 1.292281 1.314883 1.321243 1.329336 1.333163 1.346369 1.360182 1.375960 1.392458 1.402085 1.410698 1.432960 1.457293 1.470387 1.625302 1.745767 22.361241 22.388413 22.404150 22.441248 22.460362 22.477709 22.530734 22.587908 22.597655 22.609558 22.628601 22.645581 22.655099 22.660386 22.671959 22.676313 22.687342 22.701087 22.718405 22.737940 22.742779 22.762450 41.472557 41.552116 29.115959 29.116959 15.957942 15.955688 15.957325 15.957278 15.957288 15.958061 15.955579 15.956045 15.956397 15.957688 15.957863 15.956613 15.957809 15.956458 15.957025 15.958240 15.956740 15.956749 15.958148 15.957979 15.956721 15.957458 2.510725 2.858048 1.399776 1.413265 1.436135 1.449162 1.450811 1.449709 1.449307 1.500483 1.520386 1.532548 1.540442 1.540040 1.551923 1.600169 1.485379 1.509248 1.336127 1.054519 1.104220 1.247732 1.336565 1.198587 1.489331 1.058476 1.389206 1.216682 1.128735 1.615714 1.157624 1.103422 1.076417 0.979546 1.110320 1.078326 1.259745 1.160477 1.204757 1.235009 1.374033 1.328481 1.406865 1.777340 1.331494 1.203918 1.220431 1.182508 1.245367 1.213721 1.074995 1.191188 1.152763 1.137694 1.136802 1.304586 1.326999 1.300960 1.157886 1.336354 2.277102 2.425044 1.159123 1.189650 1.172820 1.216237 1.239556 2.235274 1.341784 1.343467 1.399016 1.447945 1.489369 1.497098 1.085550 0.940575 0.933156 1.053337 0.992382 0.983768 1.033830 1.073449 1.079272 1.103694 1.110546 1.059890 1.081421 1.273308 1.139054 1.302552 1.177985 1.294923 1.300872 1.197874 1.627721 1.203114 1.201249 1.190298 1.230376 1.241407 1.184933 1.317539 1.168844 1.269777 1.248495 1.264972 1.104542 1.282022 1.249997 1.244374 1.226747 1.363795 1.302690 1.310895 1.344399 1.309262 1.470427 1.445609 1.281158 1.305988 1.254254 1.176121 1.240522 1.320329 1.131903 1.368474 1.399975 1.347255 1.340212 1.255122 1.552853 1.439417 1.452338 1.640093 1.694563 1.436112 1.673307 1.466908 1.354713 1.561426 1.591583 1.411075 1.297407 1.347257 1.656489 1.412963 1.622729 1.620495 1.561200 1.587031 1.511607 1.882281 1.737522 1.761646 1.656958 1.651440 1.648573 1.780981 1.929133 1.819827 1.720852 1.917113 2.108301 2.194236 2.039755 2.467828 2.241642 2.267079 1.816829 1.945736 2.326510 1.746518 2.199553 2.068900 1.770102 1.705054 2.076798 2.176587 1.733129 1.886094 2.141844 1.983639 1.662438 2.080592 2.215027 2.175441 2.391791 2.696035 2.592384 2.630827 3.121798 2.097756 2.317900 1.848157 2.384374 2.448438 1.967292 1.975610 2.217099 2.258986 2.583417 2.856138 3.054037 2.729170 2.916240 2.811756 2.799794 2.992768 2.837724 2.780260 2.863391 3.005658 3.051033 2.963258 2.947941 2.964966 2.960246 2.899215 3.043058 2.937760 2.863088 2.973024 3.017101 2.914972 2.753712 2.867018 2.607200 2.672706 2.785544 2.593029 2.689158 2.646856 2.629505 2.632998 2.654075 2.675991 2.647954 2.659892 2.650438 2.677396 2.739315 2.658878 2.703188 2.710723 2.735975 2.765358 2.760395 2.754070 2.709396 2.783517 2.692236 2.783158 2.762018 2.844971 2.814086 2.801768 2.803233 2.804203 4.884800 5.234344 57.405750 57.404249 57.404232 57.401643 57.398922 57.396124 57.413314 57.409619 57.408735 57.412152 57.404360 57.395867 57.391414 57.387729 57.381815 57.382889 57.372734 57.379663 57.388169 57.390490 57.394527 57.403873 105.852720 105.840586 1.002226041303D+03 PT17789.900S 2017-04-12T23:00:24.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13229 0.85942 0.95070 0.87543 1.19954 1.03056 1.24776 0.40548 0.21726 0.48348 1.13248 0.85921 0.97520 0.83752 1.08591 1.27861 1.03598 0.22583 0.43850 0.34771 1.17426 0.81419 0.72351 0.61710 0.87072 0.89531 0.90889 0.06940 0.14374 0.18013 1.17427 0.81422 0.72699 0.59877 0.87420 0.89153 0.90887 0.05330 0.14885 0.18651 1.17425 0.81423 0.72297 0.61614 0.90356 0.85369 0.92075 0.13003 0.06024 0.19891 1.17423 0.81417 0.72657 0.63814 0.88448 0.89274 0.91510 0.09738 0.15263 0.17524 1.17419 0.81416 0.72817 0.62609 0.89360 0.88434 0.93360 0.16035 0.08596 0.20467 1.17444 0.81404 0.75657 0.46109 0.91347 0.77183 0.90971 0.02858 0.22587 0.13408 1.17444 0.81408 0.75733 0.46329 0.90878 0.77571 0.91087 0.01792 0.23247 0.13432 1.17461 0.81395 0.81064 0.20011 0.89450 0.82855 0.73411 0.12297 0.08800 0.15680 1.17421 0.81417 0.72856 0.66845 0.89817 0.89939 0.91159 0.13736 0.15139 0.15601 1.17445 0.81409 0.75782 0.44657 0.78509 0.89980 0.90778 0.21681 0.02590 0.13022 1.17444 0.81409 0.75716 0.44971 0.79123 0.89531 0.90718 0.20025 0.04076 0.13933 1.17421 0.81418 0.72839 0.67178 0.89826 0.87970 0.93050 0.15499 0.10031 0.19511 1.17444 0.81409 0.75740 0.45064 0.81902 0.83744 0.93611 0.13067 0.11828 0.09835 1.17420 0.81418 0.72784 0.66718 0.87740 0.89377 0.93991 0.08525 0.14417 0.22830 1.17444 0.81408 0.75586 0.45860 0.81500 0.84606 0.93312 0.17928 0.10589 0.10557 1.17420 0.81413 0.72759 0.67562 0.89155 0.90823 0.91006 0.13352 0.16041 0.17591 1.17445 0.81409 0.75941 0.45461 0.88456 0.81494 0.89242 0.03322 0.20768 0.13131 1.17445 0.81405 0.75721 0.45815 0.89127 0.81153 0.89094 0.02914 0.21974 0.12928 1.17443 0.81404 0.75445 0.47165 0.85199 0.87797 0.86923 0.14876 0.14604 0.04063 1.17423 0.81426 0.72818 0.60697 0.91282 0.88211 0.89668 0.17062 0.07487 0.13786 1.17445 0.81413 0.75647 0.48355 0.84623 0.87647 0.86956 0.15840 0.15485 0.08365 1.17421 0.81435 0.72635 0.67491 0.91544 0.88610 0.92310 0.20116 0.15773 0.22820 0.51918 0.28589 0.51892 0.27189 0.51888 0.28363 0.51987 0.25509 0.51719 0.25559 0.51635 0.26915 0.51817 0.27415 0.51634 0.28025 0.51163 0.24231 0.51315 0.21731 0.52219 0.24221 0.52200 0.24348 0.51390 0.27496 0.51655 0.27511 0.52207 0.25785 0.52193 0.25470 0.51617 0.27572 0.51425 0.27421 0.47898 0.14681 0.52138 0.25630 0.51559 0.27169 0.51578 0.27551 0.52219 0.25684 0.51409 0.26094 0.51569 0.28191 0.52175 0.24053 0.52163 0.23365 0.52170 0.22462 0.51576 0.27497 0.51532 0.27037 0.52259 0.26316 0.51520 0.27107 0.51454 0.26607 0.51539 0.26622 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.401925 -0.216961 -0.397258 -0.377497 -0.394757 -0.470694 -0.505137 -0.189684 -0.189214 0.175776 -0.539300 -0.158528 -0.169465 -0.547431 -0.136444 -0.552213 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-0.31374 -0.30613 -0.30139 -0.29680 -0.29552 -0.29343 -0.29313 -0.28943 -0.28819 -0.28354 -0.27964 -0.27573 -0.27185 -0.23076 -0.21303 -0.21165 -0.20953 -0.20414 -0.19715 -0.04811 -0.02954 -0.01870 -0.00591 0.00494 0.01134 0.03675 0.06102 0.08310 0.08334 0.09419 0.09853 0.10426 0.10581 0.10821 0.11599 0.11871 0.12183 0.12712 0.12922 0.13432 0.13792 0.13920 0.14219 0.14449 0.14635 0.14950 0.15067 0.15494 0.15911 0.16143 0.16316 0.16667 0.16882 0.17004 0.17285 0.17781 0.18415 0.18689 0.18821 0.19063 0.19588 0.20033 0.20320 0.20394 0.20598 0.20652 0.21187 0.21619 0.23120 0.23761 0.24060 0.24250 0.25095 0.25212 0.25742 0.25946 0.26170 0.26801 0.26955 0.27649 0.28312 0.28925 0.29393 0.29740 0.30159 0.30687 0.31155 0.31503 0.32397 0.32804 0.32994 0.33576 0.33903 0.34476 0.34576 0.35122 0.35430 0.35707 0.35888 0.36347 0.36953 0.37472 0.37754 0.38584 0.38812 0.39663 0.39741 0.40232 0.40997 0.41577 0.42530 0.42763 0.43236 0.43348 0.44420 0.44915 0.45057 0.45406 0.45727 0.46598 0.46713 0.47434 0.47930 0.48524 0.49766 0.50098 0.50828 0.51368 0.51896 0.52418 0.52793 0.53797 0.54287 0.55191 0.55892 0.56867 0.57838 0.59171 0.60886 0.61673 0.62619 0.63067 0.63301 0.64321 0.64956 0.65699 0.66813 0.69192 0.69471 0.71455 0.73059 0.73459 0.77182 0.78972 0.81593 0.82101 0.82359 0.84629 0.86761 0.87154 0.88086 0.89308 0.90045 0.91296 0.93033 0.93610 0.93988 0.95533 0.96876 0.98361 0.98611 0.99275 0.99818 1.01081 1.01268 1.02148 1.03208 1.04028 1.06519 1.06723 1.07567 1.08512 1.10458 1.10721 1.11597 1.12044 1.13283 1.14173 1.14832 1.15655 1.17539 1.21438 1.22597 1.23724 1.24933 1.26446 1.29228 1.31488 1.32124 1.32934 1.33316 1.34637 1.36018 1.37596 1.39246 1.40209 1.41070 1.43296 1.45729 1.47039 1.62530 1.74577 22.36124 22.38841 22.40415 22.44125 22.46036 22.47771 22.53073 22.58791 22.59766 22.60956 22.62860 22.64558 22.65510 22.66039 22.67196 22.67631 22.68734 22.70109 22.71841 22.73794 22.74278 22.76245 41.47256 41.55212 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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|V|V|V|V|V|V -18.80689 -18.76459 -10.03511 -9.91252 -9.89845 -9.89832 -9.89756 -9.89652 -9.89611 -9.89605 -9.89575 -9.89559 -9.89553 -9.89449 -9.89402 -9.89389 -9.89363 -9.89362 -9.89227 -9.89187 -9.89144 -9.88956 -9.88950 -9.87837 -1.01226 -0.93230 -0.74099 -0.73732 -0.73136 -0.72272 -0.71245 -0.69941 -0.68458 -0.66770 -0.64928 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31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13238 0.85934 0.95390 0.89767 1.20190 1.04263 1.19625 0.43341 0.26628 0.43998 1.13253 0.85915 0.97546 0.86053 1.06307 1.24577 1.06713 0.29082 0.43960 0.31379 1.17430 0.81422 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0.51267 0.28356 0.50820 0.28435 0.47381 0.15419 0.51557 0.26545 0.51255 0.28179 0.50811 0.28449 0.51566 0.26680 0.50890 0.27838 0.51005 0.28936 0.51571 0.26204 0.51553 0.24979 0.51592 0.24094 0.51064 0.28644 0.50713 0.25301 0.51596 0.27959 0.51279 0.27315 0.51038 0.27311 0.51125 0.27317 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.423736 -0.247851 -0.374292 -0.377698 -0.393329 -0.455767 -0.486218 -0.179917 -0.178106 0.212351 -0.529934 -0.159152 -0.157377 -0.532622 -0.160783 -0.531781 -0.162379 -0.564261 -0.168179 -0.164806 -0.130550 -0.406940 -0.212755 -0.703075 0.189203 0.202672 0.194423 0.218889 0.219200 0.217981 0.202085 0.195516 0.243988 0.270183 0.223698 0.220015 0.207809 0.205834 0.217499 0.220611 0.203765 0.207445 0.372004 0.218976 0.205669 0.207394 0.217537 0.212719 0.200596 0.222251 0.234680 0.243145 0.202918 0.239854 0.204452 0.214058 0.216509 0.215578 0.00000 2.96763205e-01 -1.01188751e-01 2.73300259e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7543 -0.2572 0.6947 1.0572 -155.9642 -144.0443 -141.8911 -2.3685 -3.2469 -1.6690 -8.6643 3.2556 5.4087 -2.3685 -3.2469 -1.6690 44.9277 20.6970 17.8762 -42.6528 28.5024 31.6162 4.9691 -1.6350 13.5106 -11.1260 -10124.0288 -5807.0204 -1484.3456 -28.6631 -441.5253 94.9190 -63.2231 -205.8046 -32.9788 -2402.0056 -1737.1595 -1169.0956 -15.6234 -101.5169 38.3768 0 -1007.7226105 7.242E-9 1.329E-5 -6.4417239,2.4204536,4.0212703,-1.7609019,-2.413991,-1.2408475 C01 [X(C22H34O2)] 0.2967632 -0.1011888 0.2733003 @ -0.000011873 -0.000042593 -0.000053812 -0.000004277 0.000012067 -0.000022845 -0.000014974 0.000025890 -0.000009866 -0.000003424 0.000002087 0.000015458 0.000003289 -0.000014246 -0.000006300 0.000012582 0.000010047 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0.000003914 0.000012277 0.000002244 -0.000005802 -0.000002571 0.000000999 -0.000003081 -0.000006340 -0.000000111 -0.000002231 -0.000000548 0.000007164 -0.000005851 -0.000008750 0.000009532 -0.000001910 -0.000005090 0.000002133 0.000008895 -0.000005595 -0.000003551 0.000003138 -0.000005328 0.000008556 0.000002936 0.000001351 0.000000378 -0.000000494 -0.000006906 -0.000007751 -0.000002476 0.000005299 -0.000001079 0.000015662 -0.000000296 0.000006995 0.000000201 -0.000004658 -0.000000603 -0.000008626 -0.000000625 0.000001419 0.000003462 0.000009186 0.000004617 0.000000322 0.000007888 0.000001950 -0.000002413 -0.000001253 -0.000005861 0.000005173 -0.000011375 -0.000003656 -0.000002040 0.000001116 -0.000004319 0.000008961 0.000003588 -0.000001075 -0.000006180 0.000001099 -0.000004538 -0.000004619 0.000008880 -0.000001699 0.000002765 0.000005431 -0.000002091 0.000004108 0.000002017 0.000004389 0.000004059 0.000001721 0.000003620 0.000001780 0.000000363 0.000002463 296.2341999999998 AuxInfo=1/0/N:24,22,23,21,18,20,19,16,17,15,14,13,12,11,9,8,6,4,3,5,7,10,1,2/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,22.3,24.1/rA:58OO1CCCCCC3C3C3CC3C3CC3CC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s1s2s7;s9;s11;s12;s13;s14;;s15s16;;s16;s18s19;s18;;s21s22;s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s13;s14;s14;s1;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000003145 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C22H34O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:24,22,23,21,18,20,19,16,17,15,14,13,12,11,9,8,6,4,3,5,7,10,1,2/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,22.3,24.1/rA:58OO1CCCCCC3C3C3CC3C3CC3CC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s1s2s7;s9;s11;s12;s13;s14;;s15s16;;s16;s18s19;s18;;s21s22;s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s13;s14;s14;s1;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3738.inp" -scrdir="/scratch/" chk=000003145-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 000003145 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000237 0.000050 0.117712 0.022620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.814008e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1956.8972964973 308 712 308 91 91 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 58 58 58 1.00e+00 60 F C22H34O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:24,22,23,21,18,20,19,16,17,15,14,13,12,11,9,8,6,4,3,5,7,10,1,2/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,22.3,24.1/rA:58OO1CCCCCC3C3C3CC3C3CC3CC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s8;s1s2s7;s9;s11;s12;s13;s14;;s15s16;;s16;s18s19;s18;;s21s22;s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s13;s14;s14;s1;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2052627 0.1245640 0.0906050 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 112234 LenC2= 18863 LenP2D= 55447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.83D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 291 291 291 291 291 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1007.14283857371 -1007.24516426320 -0.102325689495 -1007.55143109072 -0.306266827518 -1005.81638551489 1.735045575826 -1007.51835789021 -1.701972375313 -1007.72184801451 -0.203490124307 -1007.72171852593 0.000129488583 -1007.72270873439 -0.000990208461 -1007.72275038204 -0.000041647646 -1007.72249833608 0.000252045954 -1007.72249925699 -0.000000920902 -1007.72249840379 0.000000853191 -1007.72250384126 -0.000005437465 -1007.72250423760 -0.000000396338 -1007.72250425480 -0.000000017199 -1007.72250425524 -0.000000000448 -1007.72250425540 -0.000000000153 -1007.72250425539 0.000000000005 -1007.72250426 18 1.002226756442e+03 -6.256615628385e+03 2.289769071190e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307474 IEndB= 307474 NGot= 939524096 MDV= 939328435 LenX= 939328435 LenY= 939233130 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523204 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= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 3.74D+02 7.09D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.18D+02 2.18D+00. 174 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 2.30D-01 4.18D-02. 174 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 7.32D-05 6.20D-04. 74 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 6.48D-09 5.08D-06. 4 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 2.82D-13 3.15D-08. 1 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 3.45D-16 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 775 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.928 1.673 246.240 -19.880 8.108 209.519 456.480 1.015 368.424 -63.846 7.882 399.322 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9095.700S 2017-04-12T23:38:34.000+02:00 -18.80688 -18.76456 -10.03508 -9.91252 -9.89845 -9.89832 -9.89755 -9.89652 -9.89610 -9.89603 -9.89573 -9.89558 -9.89550 -9.89449 -9.89402 -9.89388 -9.89362 -9.89362 -9.89226 -9.89185 -9.89145 -9.88956 -9.88947 -9.87838 -1.01224 -0.93229 -0.74099 -0.73732 -0.73136 -0.72271 -0.71245 -0.69941 -0.68457 -0.66770 -0.64928 -0.63085 -0.61036 -0.58977 -0.57027 -0.55567 -0.54122 -0.53323 -0.50554 -0.49424 -0.48891 -0.48375 -0.48301 -0.47162 -0.44536 -0.43009 -0.41767 -0.41122 -0.40873 -0.40655 -0.39906 -0.39345 -0.39006 -0.38659 -0.38373 -0.38082 -0.37537 -0.37215 -0.36515 -0.35635 -0.35060 -0.34577 -0.34017 -0.32945 -0.32752 -0.32536 -0.32208 -0.31775 -0.31374 -0.30613 -0.30140 -0.29679 -0.29551 -0.29343 -0.29312 -0.28943 -0.28819 -0.28354 -0.27964 -0.27572 -0.27184 -0.23075 -0.21302 -0.21164 -0.20950 -0.20413 -0.19714 -0.04811 -0.02952 -0.01869 -0.00590 0.00495 0.01134 0.03676 0.06103 0.08311 0.08336 0.09420 0.09854 0.10427 0.10582 0.10822 0.11600 0.11872 0.12183 0.12712 0.12923 0.13433 0.13791 0.13921 0.14219 0.14450 0.14636 0.14952 0.15067 0.15495 0.15912 0.16144 0.16317 0.16668 0.16883 0.17005 0.17286 0.17782 0.18417 0.18691 0.18823 0.19064 0.19589 0.20034 0.20321 0.20394 0.20599 0.20653 0.21188 0.21621 0.23121 0.23762 0.24062 0.24258 0.25098 0.25214 0.25745 0.25955 0.26173 0.26802 0.26958 0.27655 0.28316 0.28930 0.29396 0.29740 0.30162 0.30688 0.31158 0.31505 0.32400 0.32805 0.32995 0.33578 0.33905 0.34478 0.34577 0.35126 0.35432 0.35711 0.35889 0.36349 0.36954 0.37476 0.37755 0.38587 0.38813 0.39665 0.39741 0.40233 0.41001 0.41579 0.42531 0.42762 0.43239 0.43353 0.44421 0.44917 0.45059 0.45408 0.45729 0.46602 0.46714 0.47435 0.47931 0.48528 0.49765 0.50101 0.50834 0.51368 0.51898 0.52417 0.52801 0.53802 0.54287 0.55192 0.55886 0.56870 0.57839 0.59171 0.60885 0.61674 0.62621 0.63069 0.63302 0.64321 0.64959 0.65698 0.66812 0.69192 0.69479 0.71456 0.73065 0.73464 0.77183 0.78974 0.81594 0.82100 0.82360 0.84629 0.86762 0.87155 0.88087 0.89309 0.90046 0.91297 0.93033 0.93609 0.93989 0.95533 0.96876 0.98362 0.98612 0.99274 0.99819 1.01081 1.01268 1.02149 1.03209 1.04030 1.06522 1.06723 1.07567 1.08514 1.10459 1.10721 1.11598 1.12045 1.13284 1.14174 1.14832 1.15655 1.17540 1.21438 1.22598 1.23723 1.24932 1.26446 1.29229 1.31488 1.32125 1.32935 1.33317 1.34639 1.36025 1.37597 1.39249 1.40208 1.41071 1.43297 1.45729 1.47038 1.62531 1.74582 22.36125 22.38843 22.40417 22.44126 22.46038 22.47772 22.53074 22.58791 22.59765 22.60957 22.62861 22.64558 22.65510 22.66039 22.67196 22.67631 22.68734 22.70110 22.71842 22.73796 22.74279 22.76247 41.47257 41.55214 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.423759 -0.247924 -0.374164 -0.377778 -0.393401 -0.455814 -0.486148 -0.179909 -0.178006 0.212484 -0.530252 -0.158786 -0.157523 -0.532508 -0.160682 -0.531780 -0.162435 -0.564315 -0.168139 -0.164760 -0.130533 -0.406803 -0.212740 -0.703168 0.189179 0.202659 0.194463 0.218868 0.219190 0.217979 0.202116 0.195506 0.243963 0.270154 0.223712 0.220021 0.207850 0.205879 0.217442 0.220585 0.203739 0.207392 0.371997 0.218918 0.205650 0.207384 0.217522 0.212715 0.200613 0.222233 0.234658 0.243145 0.202897 0.239781 0.204459 0.214059 0.216525 0.215590 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 O O C C C C C C C C C C C C C C C C C C C C C C -0.051763 -0.247924 0.017674 0.035553 0.043768 -0.058191 0.027969 0.043802 0.042015 0.212484 -0.116523 0.058656 0.063061 -0.121377 0.058236 -0.118746 0.055087 -0.150986 0.054094 0.069898 0.112612 0.035875 -0.008281 -0.056994 0.00000 3.17917189e-01 7.27916124e-02 -2.57989182e-01 2.91928060e+02 1.67286316e+00 2.46240466e+02 -1.98796820e+01 8.10834881e+00 2.09519072e+02 -9.6322 -7.9650 -4.9667 0.0004 0.0005 0.0005 11.2821 20.5465 23.5330 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9071 20.2747 23.1712 27.4842 35.9871 44.5383 47.2866 54.6114 56.5730 65.5813 67.0570 70.5870 89.4692 93.9100 106.2812 128.9691 129.6499 151.0588 166.2614 176.9985 181.5546 199.2030 206.8799 224.0681 229.7882 247.7198 257.0870 271.4206 285.3145 290.0691 327.9727 367.9973 393.1419 413.9850 419.8948 428.3468 454.1222 485.3969 495.2268 499.5981 512.9839 545.3219 586.7251 594.0393 627.3943 720.1663 726.5441 754.8172 767.4556 781.3870 791.0414 804.7600 817.0308 825.0036 855.1721 868.7811 889.0283 909.8414 915.9042 922.0666 931.1314 947.5849 958.8736 969.5593 971.6524 978.4822 986.7483 991.8281 1005.2832 1015.8011 1019.8935 1037.0635 1041.4540 1050.9682 1060.3832 1073.3145 1078.2535 1081.5953 1084.8304 1093.7571 1095.9257 1102.3398 1113.8869 1129.7583 1136.6829 1161.5816 1179.6524 1184.9703 1191.6464 1199.4900 1232.7296 1238.8694 1240.9825 1246.9841 1258.8626 1260.0503 1263.7510 1272.1462 1278.1549 1283.6212 1286.0356 1288.0040 1292.9231 1293.9426 1296.9467 1301.1873 1307.6509 1315.5649 1318.2762 1326.4662 1336.9166 1344.3267 1350.5707 1351.4642 1371.6760 1385.5678 1436.9826 1450.8395 1451.0974 1452.8799 1454.2294 1457.3860 1458.6207 1462.4581 1472.3299 1477.1081 1479.3852 1487.3754 1664.0145 1671.7428 1677.9103 1683.2559 1686.2606 1689.5848 2942.7557 2946.9757 2947.4352 2951.8413 2953.8418 2956.3048 2957.2270 2965.1504 2979.3220 2987.7969 2995.1035 2996.0862 3001.1391 3007.0701 3014.4995 3030.4114 3031.6937 3032.8800 3034.0663 3041.2072 3061.0165 3063.0256 3064.7361 3069.4856 3070.4219 3072.7268 3073.4033 3076.7150 3077.5635 3079.6554 3083.2568 3086.1363 3088.1580 3513.1452 4.9633 4.9037 4.3043 4.5010 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