Gaussian 09 GINC-KIMIK2033 CBGUSER 000214422 EM64L-G09RevD.01 25-Nov-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 322.2548999999998 0 1 AuxInfo=1/0/N:11,12,7,8,26,25,23,24,21,22,19,20,17,18,6,5,9,16,15,10,14,13,3,4,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:53ONNN2CCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s2;s3;s1s4s9;s7;s8;s1;s4s13;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s11;s11;s11;s12;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6114.inp" -scrdir="/scratch/" chk=000214422.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 000214422 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 10 13 5 7 8 6 9 35 10 14 6 27 28 29 30 11 31 32 12 33 34 10 36 37 38 39 40 41 42 43 14 15 16 17 18 19 20 21 44 22 45 23 46 24 47 25 48 25 49 26 50 26 51 52 53 1.4154 1.4082 1.4974 1.5015 1.5002 1.4951 1.4951 1.0283 1.3229 1.4204 1.5448 1.114 1.1092 1.1136 1.1103 1.5296 1.1128 1.1115 1.5292 1.1138 1.1113 1.487 1.1228 1.1175 1.096 1.0988 1.0943 1.0967 1.0985 1.0942 1.3868 1.4523 1.4618 1.406 1.406 1.4055 1.4056 1.3963 1.0912 1.3964 1.0902 1.3967 1.0912 1.3965 1.0898 1.3991 1.0894 1.3989 1.0891 1.3987 1.0889 1.3988 1.0887 1.0889 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 7 6 6 9 10 2 2 2 6 6 27 3 3 3 5 5 29 2 2 2 11 11 31 2 2 2 12 12 33 3 3 3 10 10 36 1 1 4 7 7 7 38 38 39 8 8 8 41 41 42 1 1 14 4 4 13 13 13 17 14 14 19 15 15 21 15 15 22 16 16 23 16 16 24 17 17 25 18 18 25 19 19 26 20 20 26 21 21 22 23 23 24 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 7 8 8 9 35 35 14 6 27 28 27 28 28 5 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 10 36 37 36 37 37 4 9 9 38 39 40 39 40 40 41 42 43 42 43 43 14 15 15 13 16 16 17 18 18 19 20 20 21 44 44 22 45 45 23 46 46 24 47 47 25 48 48 25 49 49 26 50 50 26 51 51 22 52 52 24 53 53 104.8275 111.1046 111.949 111.5825 111.2431 110.0271 109.4947 106.6296 107.162 110.7189 113.4572 108.6689 110.9565 105.8286 107.9145 109.3099 113.622 108.8599 110.6589 106.3891 109.9292 108.3404 112.8053 108.9487 110.1222 106.5618 109.9994 108.0085 112.7901 109.0526 110.2324 106.6193 110.1849 107.7103 114.0688 108.8388 109.0506 106.8186 112.0768 116.1683 131.7303 111.9983 110.8064 111.1141 106.7561 107.9479 108.0198 112.0342 110.8267 111.1124 106.7204 107.9265 108.019 108.0521 115.2309 136.7112 108.4119 121.2032 130.3804 119.9149 120.1328 119.9515 120.0395 120.1538 119.8046 119.7449 120.0157 120.2393 119.8415 119.6182 120.5403 119.8912 119.6543 120.4512 119.8825 120.0618 120.0529 120.2639 119.7596 119.9764 120.1698 119.8368 119.9934 120.2326 119.7755 119.9915 120.2443 119.7813 119.9737 120.0269 119.977 119.996 119.9388 120.0312 120.0291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 9 9 9 35 35 35 6 6 6 35 35 35 14 14 10 10 2 2 2 27 27 27 28 28 28 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 3 3 36 36 37 37 1 1 15 15 1 1 14 14 4 4 13 13 13 13 18 18 13 13 17 17 14 14 20 20 14 14 19 19 15 15 44 44 15 15 45 45 16 16 46 46 16 16 47 47 17 17 48 48 18 18 49 49 19 19 50 50 20 20 51 51 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 10 10 13 13 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 14 14 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 4 9 14 15 6 27 28 6 27 28 11 31 32 11 31 32 12 33 34 12 33 34 5 29 30 5 29 30 10 36 37 10 36 37 1 9 13 16 3 29 30 3 29 30 3 29 30 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 1 4 1 4 1 4 4 16 4 16 17 18 17 18 19 20 19 20 21 44 21 44 22 45 22 45 23 46 23 46 24 47 24 47 25 48 25 48 25 49 25 49 26 50 26 50 26 51 26 51 22 52 22 52 21 52 21 52 24 53 24 53 23 53 23 53 0.2408 178.6516 0.0667 -179.2046 92.5944 -149.0468 -30.2292 -141.9101 -23.5514 95.2662 -159.5676 -40.6151 77.1052 74.7325 -166.315 -48.5947 72.1805 -168.899 -51.3312 -162.5871 -43.6666 73.9012 -171.9929 -53.7475 64.9093 66.4875 -175.2672 -56.6104 -170.618 70.7913 -47.5876 -48.7883 -167.379 74.2421 -0.4387 -178.5274 0.4702 -178.8347 179.0351 60.5017 -56.0788 59.3536 -59.1798 -175.7603 -56.6041 -175.1375 68.282 -68.6737 50.4135 170.5113 172.7476 -68.1651 51.9327 56.2114 175.2987 -64.6036 -66.7225 52.3571 172.4663 174.999 -65.9214 54.1877 58.2699 177.3495 -62.5414 51.8115 -130.162 169.7085 -12.265 -74.1078 103.9187 -0.3261 178.8934 178.7125 -2.068 145.6662 -33.9948 -33.3233 147.0156 -36.2183 143.2462 144.6475 -35.888 179.8804 -0.2318 -0.458 179.4299 -179.935 0.0636 0.4041 -179.5973 -179.6948 0.9647 0.8388 -178.5017 179.7338 -0.8712 -0.8004 178.5946 0.2116 -179.9178 -179.676 0.1946 -0.1031 179.8604 179.8984 -0.1381 -0.2893 179.9638 179.0458 -0.7011 0.2125 179.9182 -179.1826 0.5231 0.0894 -179.9866 -179.7809 0.1431 -0.144 179.9319 179.8925 -0.0315 -0.3006 -179.9667 179.4457 -0.2204 0.3392 -179.9947 -179.3659 0.3002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 318 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 53 53 53 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= 22155 NPrTT= 112255 LenC2= 16661 LenP2D= 49981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 9.17D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00232 0.00364 0.00384 0.00414 0.00433 0.00473 0.00526 0.00912 0.01045 0.01327 0.01439 0.01678 0.01731 0.01801 0.01835 0.01967 0.02015 0.02026 0.02033 0.02067 0.02069 0.02078 0.02080 0.02102 0.02103 0.02105 0.02106 0.02113 0.02114 0.02120 0.02121 0.02122 0.02123 0.02182 0.03496 0.04012 0.04188 0.04367 0.04586 0.05081 0.05338 0.05404 0.05412 0.05453 0.05483 0.05525 0.05597 0.05649 0.06448 0.08864 0.09107 0.09284 0.09354 0.09955 0.11433 0.12593 0.12800 0.12868 0.12990 0.13461 0.15398 0.15818 0.15917 0.15997 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16006 0.16013 0.16028 0.16038 0.16066 0.18049 0.19665 0.20581 0.21512 0.21804 0.21990 0.21999 0.22000 0.22005 0.22101 0.22945 0.23457 0.23501 0.24192 0.24542 0.24845 0.24973 0.25004 0.25182 0.26745 0.28111 0.29531 0.29595 0.31207 0.31346 0.31876 0.32033 0.32201 0.32223 0.32294 0.32351 0.32412 0.32461 0.32771 0.32790 0.32902 0.33036 0.33359 0.33597 0.33836 0.33996 0.34178 0.34333 0.34395 0.34520 0.34693 0.34737 0.34811 0.34891 0.34921 0.34943 0.34955 0.34992 0.35028 0.35456 0.36729 0.37000 0.38487 0.40018 0.41388 0.41495 0.41527 0.41630 0.41787 0.43131 0.44702 0.44978 0.45156 0.45308 0.45780 0.45899 0.45972 0.46242 0.48636 0.50174 0.59100 RFO step: Lambda=-1.22326337D-07. 1 2 3 0.00207181 0.00000162 0.00000000 0.00000072 0.00000010 0.00000010 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 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 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2.67412 2.07084 2.07014 2.07059 1.83447 1.96429 1.97444 1.97207 1.98326 1.95381 1.94008 1.85780 1.95296 1.91222 1.94782 1.88355 1.90935 1.85426 1.92276 1.89844 1.96935 1.89468 1.91654 1.85964 1.97372 1.87938 1.94160 1.89286 1.91602 1.85544 1.96920 1.87981 1.94419 1.89359 1.91626 1.85624 1.95000 1.91148 1.96512 1.86926 1.89848 1.86517 1.96598 2.04639 2.27035 1.95410 1.92117 1.92827 1.88235 1.87741 1.89885 1.95283 1.92056 1.92856 1.88316 1.87821 1.89889 1.86342 2.01489 2.40324 1.90287 2.07766 2.30149 2.11571 2.09449 2.07232 2.07335 2.13682 2.07226 2.10193 2.09078 2.09030 2.10432 2.08027 2.09859 2.10519 2.06847 2.10946 2.10298 2.09320 2.08671 2.10259 2.08529 2.09523 2.10019 2.08809 2.09490 2.09940 2.08906 2.09471 2.10130 2.08699 2.09484 2.08488 2.09892 2.09936 2.08489 2.09984 2.09839 -0.00476 3.10737 0.01567 -3.07554 1.46250 -2.73237 -0.68365 -2.55905 -0.47074 1.57799 -2.69004 -0.59910 1.42747 1.33029 -2.86195 -0.83538 1.30976 -2.88404 -0.85483 -2.71576 -0.62637 1.40284 -3.08238 -1.00761 1.05198 0.98518 3.05995 -1.16365 -3.10109 1.11393 -0.95858 -0.87831 -2.94646 1.26420 -0.00798 -3.11533 0.01811 -3.07764 -3.05713 1.14899 -0.87773 1.12098 -0.95609 -2.98281 -0.88933 -2.96639 1.29007 -1.07299 1.02055 3.11807 3.12700 -1.06264 1.03487 1.10662 -3.08302 -0.98551 -1.06942 1.02391 3.12127 3.13234 -1.05751 1.03985 1.11046 -3.07939 -0.98203 0.88457 -2.29257 2.97771 -0.19943 -1.29549 1.81055 -0.02096 3.06681 3.05301 -0.14241 2.58792 -0.51398 -0.48196 2.69932 -0.46788 2.63121 2.73191 -0.45218 -3.11973 0.00181 -0.01733 3.10420 3.11766 -0.02603 0.01477 -3.12892 3.12760 -0.00231 0.02692 -3.10299 -3.12323 -0.00785 -0.02412 3.09127 0.00716 3.13628 -3.11438 0.01474 -0.00200 3.13738 -3.14147 -0.00210 -0.00997 3.13624 3.11966 -0.01731 0.00440 3.13384 -3.11108 0.01836 0.00585 3.14039 -3.12319 0.01135 -0.00842 3.14022 3.13540 0.00086 -0.01015 -3.13972 3.12681 -0.00275 0.01293 -3.14069 -3.11646 0.01312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000014 0.007524 0.002072 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.101938e-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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 10 13 5 7 8 6 9 35 10 14 6 27 28 29 30 11 31 32 12 33 34 10 36 37 38 39 40 41 42 43 14 15 16 17 18 19 20 21 44 22 45 23 46 24 47 25 48 25 49 26 50 26 51 52 53 1.416 1.4295 1.4836 1.4886 1.488 1.4788 1.4787 1.03 1.3209 1.4281 1.5419 1.1034 1.1215 1.1057 1.1195 1.5406 1.1062 1.1206 1.5404 1.1053 1.1201 1.4957 1.104 1.1214 1.1051 1.104 1.1063 1.1052 1.1039 1.1062 1.4 1.4657 1.4752 1.4237 1.4239 1.4223 1.4222 1.4098 1.0945 1.4099 1.0946 1.4102 1.0944 1.4106 1.0948 1.4152 1.0956 1.4146 1.0956 1.4148 1.0958 1.4151 1.0959 1.0955 1.0957 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 7 6 6 9 10 2 2 2 6 6 27 3 3 3 5 5 29 2 2 2 11 11 31 2 2 2 12 12 33 3 3 3 10 10 36 1 1 4 7 7 7 38 38 39 8 8 8 41 41 42 1 1 14 4 4 13 13 13 17 14 14 19 15 15 21 15 15 22 16 16 23 16 16 24 17 17 25 18 18 25 19 19 26 20 20 26 21 21 22 23 23 24 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 7 8 8 9 35 35 14 6 27 28 27 28 28 5 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 10 36 37 36 37 37 4 9 9 38 39 40 39 40 40 41 42 43 42 43 43 14 15 15 13 16 16 17 18 18 19 20 20 21 44 44 22 45 45 23 46 46 24 47 47 25 48 48 25 49 49 26 50 50 26 51 51 22 52 52 24 53 53 105.116 112.5519 113.1267 113.0021 113.6488 111.9485 111.1643 106.4461 111.8974 109.5779 111.5938 107.9145 109.3938 106.2408 110.1631 108.7792 112.8378 108.5526 109.8075 106.5499 113.0855 107.6782 111.2479 108.4505 109.7796 106.3112 112.8184 107.7173 111.387 108.5037 109.7882 106.3562 111.7236 109.5355 112.5915 107.1012 108.7691 106.8602 112.6379 117.2478 130.0873 111.9603 110.0755 110.4851 107.8465 107.5721 108.7929 111.8824 110.0402 110.5035 107.8915 107.6203 108.7987 106.7624 115.4364 137.7067 109.0237 119.0397 131.869 121.2218 120.0044 118.7359 118.7964 122.4282 118.7317 120.4317 119.7955 119.7627 120.5683 119.1917 120.2399 120.6179 118.5131 120.8655 120.4924 119.9337 119.5566 120.4689 119.4787 120.0486 120.3322 119.6383 120.0295 120.2873 119.694 120.0182 120.395 119.5752 120.0261 119.4551 120.2592 120.2845 119.4557 120.3124 120.2282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 13 10 10 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 9 9 9 35 35 35 6 6 6 35 35 35 14 14 10 10 2 2 2 27 27 27 28 28 28 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 3 3 36 36 37 37 1 1 15 15 1 1 14 14 4 4 13 13 13 13 18 18 13 13 17 17 14 14 20 20 14 14 19 19 15 15 44 44 15 15 45 45 16 16 46 46 16 16 47 47 17 17 48 48 18 18 49 49 19 19 50 50 20 20 51 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 10 10 13 13 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 14 14 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 4 9 14 15 6 27 28 6 27 28 11 31 32 11 31 32 12 33 34 12 33 34 5 29 30 5 29 30 10 36 37 10 36 37 1 9 13 16 3 29 30 3 29 30 3 29 30 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 1 4 1 4 1 4 4 16 4 16 17 18 17 18 19 20 19 20 21 44 21 44 22 45 22 45 23 46 23 46 24 47 24 47 25 48 25 48 25 49 25 49 26 50 26 50 26 51 26 51 22 52 22 52 21 52 21 52 24 53 24 53 23 53 23 -0.2432 178.0599 0.8879 -176.2088 83.7946 -156.5483 -39.1606 -146.6033 -26.9462 90.4415 -154.1075 -34.3099 81.807 76.2263 -163.9761 -47.8592 74.9975 -165.2753 -49.0049 -155.6297 -35.9026 80.3679 -176.5454 -57.673 60.339 56.4837 175.3561 -66.6319 -177.6519 63.8425 -54.9058 -50.2725 -168.778 72.4736 -0.4926 -178.5207 1.0658 -176.2935 -175.1704 65.8187 -50.3004 64.2003 -54.8106 -170.9297 -50.9763 -169.9872 73.8937 -61.483 58.4629 178.64 179.1632 -60.8908 59.2863 63.4022 -176.6518 -56.4747 -61.2389 58.689 178.8624 179.4885 -60.5835 59.5898 63.6392 -176.4328 -56.2595 50.7012 -131.346 170.6474 -11.3998 -74.1989 103.7539 -1.2113 175.688 174.8911 -8.2097 148.3194 -29.4096 -27.5476 154.7234 -26.77 150.7936 156.5832 -25.8532 -178.7493 0.0914 -0.9922 177.8485 178.6336 -1.4874 0.8484 -179.2725 179.1966 -0.1311 1.5417 -177.786 -178.947 -0.4617 -1.3818 177.1035 0.4071 179.6932 -178.434 0.8521 -0.1164 179.7529 -179.9942 -0.1249 -0.5691 179.6923 178.7426 -0.9959 0.2508 179.5536 -178.2402 1.0626 0.3386 179.9322 -178.9435 0.6501 -0.4833 179.9231 179.6479 0.0543 -0.585 -179.8936 179.1528 -0.1559 0.7436 -179.9472 -178.5561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2548999999998 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0.00700 0.06074 -0.00609 -0.01283 -0.01092 -0.00519 -0.01204 0.09333 -0.05482 0.01455 -0.00129 0.00493 0.00017 -0.00239 -0.00953 0.01951 0.05168 -0.06854 0.01491 -0.00802 -0.00139 -0.00059 0.00087 0.00382 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 0.0497 -2.7333 0.2169 2.7424 -132.7448 -150.8034 -153.5733 3.5669 -0.5881 -6.7078 12.9624 -5.0962 -7.8662 3.5669 -0.5881 -6.7078 153.4487 -45.5908 -26.9190 66.7429 -12.6990 30.1975 31.2690 -0.9576 -2.7536 -14.3787 -17355.9907 -3697.4084 -884.9812 -201.1698 -187.1729 -475.6837 37.4410 -55.3037 204.7171 -3411.1132 -3205.2380 -763.2750 67.8970 -24.5362 -127.3108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2548999999998 AuxInfo=1/0/N:11,12,7,8,26,25,23,24,21,22,19,20,17,18,6,5,9,16,15,10,14,13,3,4,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:53ONNN2CCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s2;s3;s1s4s9;s7;s8;s1;s4s13;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s11;s11;s11;s12;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2984638 0.0722057 0.0615964 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= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 22155 NPrTT= 112255 LenC2= 16536 LenP2D= 49468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 9.72D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 292 292 292 292 292 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1092.06546383785 -1092.17314818486 -0.107684347010 -1092.42077845465 -0.247630269798 -1091.67123496205 0.749543492605 -1092.41124570739 -0.740010745346 -1092.49997408095 -0.088728373553 -1092.50031231698 -0.000338236037 -1092.50047832928 -0.000166012299 -1092.50049466476 -0.000016335474 -1092.50050006728 -0.000005402524 -1092.50050928953 -0.000009222246 -1092.50051820085 -0.000008911324 -1092.50051773182 0.000000469034 -1092.50051828675 -0.000000554927 -1092.50051829360 -0.000000006850 -1092.50051829399 -0.000000000390 -1092.50051829414 -0.000000000155 -1092.50051829419 -0.000000000047 -1092.50051829 18 1.087626245375e+03 -6.772022379899e+03 2.476098316978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 939524096 MDV= 939321435 LenX= 939321435 LenY= 939222398 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. 1.95441226e-02 -1.07537473e+00 8.53390615e-02 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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007775846 0.000496584 0.000292539 -0.000897589 -0.013754783 0.015261058 -0.003245721 0.002533738 -0.016309413 -0.004493873 0.005161439 -0.003510198 -0.005056833 0.013104291 -0.008682872 0.006625374 0.005942139 0.014831151 0.003756841 0.008221770 -0.007297905 -0.003209027 0.001022425 -0.010856053 -0.006151345 0.013747316 0.006246388 0.004178812 0.004287808 -0.001613605 -0.001677964 -0.000615376 -0.003217040 -0.001047734 0.003199045 -0.000506204 0.002301340 -0.005572746 0.003086945 -0.006733714 0.000977622 -0.004645892 -0.001324157 0.009572547 -0.002281990 -0.008390018 -0.005342756 -0.000364004 0.006677834 0.003198607 -0.003797554 -0.007951445 -0.001489729 0.002105225 -0.005700173 0.004083687 -0.005827856 0.001020084 -0.003926734 0.005052223 0.009824710 0.000447103 -0.003316164 -0.005959777 -0.006461971 0.004687763 0.001545054 0.007510007 -0.006271314 0.005260048 -0.004212609 0.007787453 0.005509821 -0.010120858 0.003412379 0.009942576 0.005144931 0.001042741 -0.000573270 -0.003419115 -0.006455345 -0.000205246 -0.005049475 -0.000097419 0.002175557 -0.004437228 0.003665774 0.000169823 -0.003078244 -0.002400315 -0.002178294 0.002883635 0.002231165 0.000083193 -0.001484088 0.004371956 0.005395862 0.001616147 0.001244819 0.001716172 -0.002973799 0.003073024 0.001426201 -0.003053320 0.001979275 0.005282407 -0.010373291 -0.000472047 -0.001705435 -0.002422643 0.000145954 -0.005005081 -0.000170092 0.002983087 0.003172764 0.002250623 -0.002043811 -0.002167209 -0.007200649 -0.002442110 0.004184622 0.001237452 0.003318553 -0.001595176 -0.000437029 -0.004219392 -0.004810206 0.002511388 0.005720873 0.000773413 0.000978555 -0.001440097 -0.002585311 0.000650015 0.000834100 -0.002283040 -0.000303329 -0.001243025 -0.000987394 -0.001947347 0.002266831 0.003918780 -0.000658268 -0.001422604 -0.002110657 -0.003095333 0.002346623 0.001265943 0.003462478 -0.002875263 0.002854217 -0.001158336 0.003738403 0.002186631 -0.003942092 0.001206654 0.004573458 0.002459890 0.000676537 0.016309413 0.005030468 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1092.51003708379 -1092.51006073512 -0.000023651332 -1092.51006051133 0.000000223791 -1092.51006083409 -0.000000322757 -1092.51006086275 -0.000000028660 -1092.51006086782 -0.000000005075 -1092.51006086816 -0.000000000344 -1092.51006086823 -0.000000000068 -1092.51006086826 -0.000000000025 -1092.51006087 9 1.086919485266e+03 -6.728294202705e+03 2.454602087576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 939524096 MDV= 939321435 LenX= 939321435 LenY= 939222398 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -18.835950 -14.005741 -13.985203 -13.981977 -9.991796 -9.971431 -9.945187 -9.941116 -9.933775 -9.921367 -9.916174 -9.915488 -9.914548 -9.914401 -9.914310 -9.914290 -9.914097 -9.913891 -9.913779 -9.906483 -9.906154 -9.905700 -9.904910 -9.901602 -9.880072 -9.877836 -1.034563 -0.852915 -0.836239 -0.823257 -0.789525 -0.776444 -0.734005 -0.694348 -0.688244 -0.682699 -0.682353 -0.673365 -0.663992 -0.636293 -0.606976 -0.586687 -0.561414 -0.555613 -0.551045 -0.548563 -0.544305 -0.525091 -0.509589 -0.500134 -0.484362 -0.461935 -0.448549 -0.435478 -0.430824 -0.428037 -0.419161 -0.413902 -0.408306 -0.401147 -0.395159 -0.394055 -0.390889 -0.386562 -0.381052 -0.378379 -0.372007 -0.367007 -0.366551 -0.352763 -0.349891 -0.335942 -0.335734 -0.330055 -0.329115 -0.322655 -0.317870 -0.309978 -0.308542 -0.306162 -0.304194 -0.303030 -0.298921 -0.286505 -0.284972 -0.282884 -0.261710 -0.236877 -0.235126 -0.230696 -0.224216 -0.190850 -0.173117 -0.156129 -0.080841 -0.046089 -0.040323 -0.033308 -0.025603 0.032144 0.052145 0.079311 0.083864 0.088354 0.090179 0.096014 0.098606 0.102977 0.104492 0.109164 0.116762 0.117853 0.122257 0.124890 0.131538 0.134210 0.136517 0.138108 0.139846 0.142694 0.144649 0.149607 0.150136 0.158660 0.161832 0.163071 0.166824 0.170884 0.176433 0.182218 0.183069 0.188573 0.190771 0.193228 0.196100 0.201452 0.204474 0.207390 0.210231 0.214778 0.216686 0.218654 0.219747 0.225616 0.232345 0.241107 0.253872 0.256275 0.264771 0.270865 0.271346 0.272515 0.276978 0.279214 0.281945 0.288128 0.292758 0.297316 0.300491 0.304338 0.310924 0.317382 0.320164 0.324637 0.328852 0.330806 0.335067 0.340243 0.343510 0.349774 0.351203 0.357943 0.363686 0.366539 0.373074 0.374928 0.376261 0.383756 0.386535 0.389095 0.391011 0.395230 0.399915 0.400353 0.408686 0.413124 0.417002 0.420998 0.431209 0.433450 0.436510 0.443580 0.445823 0.451681 0.461104 0.462116 0.466333 0.474861 0.480794 0.488008 0.498219 0.499218 0.503475 0.506423 0.517270 0.526434 0.536390 0.548365 0.565160 0.574499 0.588139 0.599681 0.609064 0.616581 0.621027 0.637594 0.641595 0.650698 0.663536 0.667237 0.681699 0.689116 0.699382 0.719535 0.726625 0.742415 0.745324 0.762333 0.782930 0.812004 0.822722 0.835358 0.848327 0.850284 0.878988 0.887687 0.897807 0.902956 0.910294 0.915887 0.919667 0.931074 0.937812 0.942791 0.955841 0.963670 0.969133 0.980713 0.983025 0.997068 1.003201 1.022429 1.035699 1.038887 1.052702 1.064619 1.074547 1.077541 1.084940 1.093862 1.099541 1.109836 1.116721 1.120310 1.126014 1.142681 1.150338 1.166942 1.178313 1.190486 1.200686 1.204959 1.211165 1.248391 1.277368 1.289817 1.318179 1.328056 1.331447 1.342011 1.373716 1.412580 1.458636 1.491222 1.497052 1.512220 1.575039 1.747346 22.297314 22.419501 22.433670 22.484799 22.509344 22.544745 22.557988 22.559481 22.561114 22.575909 22.598174 22.621477 22.638599 22.647492 22.649586 22.661819 22.675984 22.687943 22.692893 22.751167 22.771639 22.782644 31.504460 31.542858 31.546748 41.511899 29.115144 22.045614 22.049087 22.049757 15.953995 15.953604 15.953014 15.957242 15.953921 15.953897 15.959216 15.958454 15.957816 15.955151 15.954222 15.959295 15.955360 15.956118 15.955316 15.955523 15.955936 15.954444 15.955712 15.954276 15.957134 15.957139 2.373195 2.202848 1.703935 1.761293 1.518268 1.519646 1.673243 1.599032 1.566642 1.581903 1.417248 1.611228 1.605849 1.642267 1.600203 1.673030 1.472413 1.383751 1.418783 1.536893 1.506132 1.719332 1.538242 1.443388 1.136477 1.201358 1.221895 1.264011 1.257173 1.283963 1.304863 1.347257 1.344685 1.400498 1.173292 1.385724 1.237591 1.275388 1.171934 1.164195 1.207284 1.325109 1.247941 1.648483 1.633145 1.229053 1.019963 1.136812 1.140604 1.249833 1.428307 1.248830 1.382587 1.465349 1.243495 1.133062 1.384121 1.477156 1.511316 1.260251 1.256497 1.819732 1.199051 1.395020 1.192227 1.366265 1.636292 1.696504 1.578179 1.381845 1.626481 1.447701 1.801614 1.825610 1.685644 1.623083 1.227490 1.044880 1.209604 1.572285 1.253175 1.310495 1.228983 1.489945 1.509182 1.637221 1.317972 1.192245 1.338492 1.305437 1.523341 1.324442 1.194661 1.409890 1.293919 1.207424 1.093392 1.437130 1.362499 1.310990 1.315851 1.115245 1.048507 1.124050 1.097915 1.219119 1.137536 1.348472 1.362877 1.435762 0.985982 1.445616 1.592387 1.240246 1.343105 1.294855 1.285791 1.179791 1.500472 1.537539 1.328979 1.417427 1.422023 1.383528 1.575601 1.568532 1.395237 1.353695 1.400119 1.435295 1.367583 1.518010 1.312001 1.696372 1.656133 2.011710 1.585053 1.470444 1.412765 1.493105 1.624594 1.540069 1.905466 1.820061 1.870001 1.743422 1.528961 1.779570 1.642029 1.943578 1.905251 1.600017 1.819687 1.922995 1.614381 1.675391 2.043452 1.771709 2.213683 1.911400 1.954023 2.233871 2.111686 2.032527 2.117138 2.115331 2.306284 1.806168 2.149848 2.252529 2.035282 1.944117 2.017285 2.065910 2.078600 2.204847 2.429234 1.895344 1.916954 2.161221 2.558009 1.751703 2.242260 2.269789 2.005401 2.241872 2.276022 1.897948 2.476525 2.829496 3.245478 1.969639 2.061256 2.065718 2.050184 2.483086 2.422105 2.669149 2.537018 2.243785 2.314331 2.343543 2.429211 2.240286 2.547602 2.421968 2.609713 2.667706 2.715959 2.913864 2.845992 2.891927 2.946867 2.902534 2.866940 2.903720 2.862822 2.911820 2.787920 2.694981 2.874518 2.923842 2.863679 2.898155 2.802192 2.736727 3.017259 2.828341 2.585414 2.715579 2.879927 2.834463 2.757175 2.748675 2.673481 2.548509 2.629510 2.569081 2.642467 2.714731 2.662493 2.730302 2.620250 2.624047 3.102052 2.683485 2.744602 2.714112 2.951083 2.742305 2.905101 3.220405 2.728008 2.787285 2.726485 2.878965 3.980100 2.982922 2.914076 3.967816 3.457020 5.430827 57.409937 57.405558 57.411293 57.409108 57.403023 57.405811 57.410038 57.407255 57.409827 57.408021 57.401056 57.386132 57.381052 57.402312 57.382428 57.386002 57.396932 57.397018 57.394398 57.397117 57.379749 57.380340 80.073237 80.069601 80.071794 105.844292 1.086919485266D+03 PT5987.300S 2017-11-25T08:17:51.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85921 0.95634 0.90561 1.06576 1.15623 1.19880 0.25124 0.31244 0.43343 1.15953 0.83075 0.83864 0.78781 0.88638 1.00682 1.07888 0.06021 0.18977 0.27198 1.15948 0.83086 0.84326 0.79068 0.89397 1.03499 1.08175 0.11191 0.20572 0.33914 1.15982 0.83021 0.89074 0.76996 0.90255 1.12951 0.87882 -0.05265 0.29890 0.27660 1.17436 0.81415 0.73182 0.64997 0.79310 0.93841 0.89135 0.04992 0.18535 0.14486 1.17438 0.81418 0.73615 0.61729 0.78190 0.93975 0.89265 0.03658 0.25828 0.11890 1.17437 0.81423 0.73522 0.61342 0.90679 0.80731 0.90469 0.12502 0.09820 0.14890 1.17436 0.81425 0.73439 0.61311 0.87574 0.88189 0.86320 0.15426 0.07886 0.13089 1.17427 0.81420 0.72819 0.67624 0.83417 0.94313 0.87869 0.08496 0.20876 0.13009 1.17450 0.81389 0.79218 0.31453 0.94147 0.73396 0.82681 -0.08209 0.11979 0.18774 1.17423 0.81433 0.72813 0.66720 0.89036 0.92715 0.90298 0.15935 0.22931 0.19965 1.17423 0.81432 0.72811 0.67090 0.92254 0.86709 0.93103 0.22035 0.12544 0.23412 1.17434 0.81373 0.76493 0.38046 0.72837 0.96415 0.87260 -0.02396 -0.04980 0.21459 1.17428 0.81384 0.75504 0.43714 0.88986 0.88487 0.83932 -0.05516 0.04481 0.25367 1.17428 0.81380 0.75396 0.43930 0.92296 0.88442 0.83088 -0.16269 -0.04428 0.08439 1.17430 0.81378 0.75445 0.44281 0.88407 0.86933 0.87619 -0.05231 0.00478 -0.10241 1.17435 0.81392 0.75223 0.55286 0.90542 0.91275 0.80998 0.09327 0.14672 0.23312 1.17435 0.81397 0.75145 0.54869 0.93431 0.89264 0.80109 0.20402 0.07689 0.19332 1.17436 0.81396 0.75263 0.55347 0.90706 0.84745 0.87063 0.11716 0.14197 0.22346 1.17435 0.81392 0.75154 0.55131 0.89431 0.86924 0.86666 0.09418 0.21314 0.17613 1.17438 0.81411 0.75500 0.51334 0.92915 0.89154 0.80226 0.17432 0.01124 0.17332 1.17438 0.81411 0.75465 0.51881 0.91157 0.90317 0.80807 0.01044 0.12358 0.21722 1.17438 0.81410 0.75451 0.51797 0.89308 0.86324 0.86651 0.03134 0.20138 0.12131 1.17438 0.81411 0.75452 0.51226 0.89986 0.85108 0.87288 0.10483 0.09217 0.16554 1.17439 0.81413 0.75545 0.52429 0.90960 0.90786 0.80187 0.03619 0.14926 0.17303 1.17439 0.81413 0.75518 0.52360 0.90885 0.85379 0.85739 0.16146 0.12983 0.06965 0.51133 0.26533 0.51664 0.29084 0.51169 0.26002 0.51630 0.28526 0.51552 0.28144 0.51527 0.29376 0.51510 0.28357 0.51565 0.29574 0.50675 0.23151 0.50273 0.24655 0.50789 0.28570 0.51642 0.27246 0.51013 0.25645 0.51441 0.27434 0.51591 0.26878 0.51072 0.25861 0.51432 0.27431 0.51623 0.21477 0.51655 0.23047 0.51492 0.22273 0.51814 0.21707 0.51872 0.24561 0.51899 0.24837 0.51931 0.24958 0.51951 0.24773 0.51893 0.24656 0.51956 0.24787 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 O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271467 -0.110766 -0.291747 -0.084461 -0.373269 -0.370065 -0.328148 -0.320949 -0.472703 0.177224 -0.692678 -0.688129 0.160585 -0.037667 0.302996 0.335022 -0.394619 -0.390717 -0.402159 -0.404775 -0.238661 -0.235985 -0.237815 -0.241628 -0.246078 -0.248269 0.223349 0.192520 0.228290 0.198433 0.203043 0.190965 0.201331 0.188606 0.261742 0.250723 0.206416 0.211118 0.233416 0.211250 0.215310 0.230666 0.211366 0.269000 0.252981 0.262351 0.264794 0.235670 0.232642 0.231108 0.232762 0.234505 0.232567 0.00000 -9.97143 -9.94519 -9.94112 -9.93377 -9.92137 -9.91617 -9.91549 -9.91455 -9.91440 -9.91431 -9.91429 -9.91410 -9.91389 -9.91378 -9.90648 -9.90615 -9.90570 -9.90491 -9.90160 -9.88007 -9.87784 -1.03456 -0.85292 -0.83624 -0.82326 -0.78952 -0.77644 -0.73401 -0.69435 -0.68824 -0.68270 -0.68235 -0.67337 -0.66399 -0.63629 -0.60698 -0.58669 -0.56141 -0.55561 -0.55104 -0.54856 -0.54431 -0.52509 -0.50959 -0.50013 -0.48436 -0.46193 -0.44855 -0.43548 -0.43082 -0.42804 -0.41916 -0.41390 -0.40831 -0.40115 -0.39516 -0.39406 -0.39089 -0.38656 -0.38105 -0.37838 -0.37201 -0.36701 -0.36655 -0.35276 -0.34989 -0.33594 -0.33573 -0.33006 -0.32911 -0.32265 -0.31787 -0.30998 -0.30854 -0.30616 -0.30419 -0.30303 -0.29892 -0.28651 -0.28497 -0.28288 -0.26171 -0.23688 -0.23513 -0.23070 -0.22422 -0.19085 -0.17312 -0.15613 -0.08084 -0.04609 -0.04032 -0.03331 -0.02560 0.03214 0.05215 0.07931 0.08386 0.08835 0.09018 0.09601 0.09861 0.10298 0.10449 0.10916 0.11676 0.11785 0.12226 0.12489 0.13154 0.13421 0.13652 0.13811 0.13985 0.14269 0.14465 0.14961 0.15014 0.15866 0.16183 0.16307 0.16682 0.17088 0.17643 0.18222 0.18307 0.18857 0.19077 0.19323 0.19610 0.20145 0.20447 0.20739 0.21023 0.21478 0.21669 0.21865 0.21975 0.22562 0.23235 0.24111 0.25387 0.25628 0.26477 0.27087 0.27135 0.27251 0.27698 0.27921 0.28195 0.28813 0.29276 0.29732 0.30049 0.30434 0.31092 0.31738 0.32016 0.32464 0.32885 0.33081 0.33507 0.34024 0.34351 0.34977 0.35120 0.35794 0.36369 0.36654 0.37307 0.37493 0.37626 0.38376 0.38653 0.38909 0.39101 0.39523 0.39991 0.40035 0.40869 0.41312 0.41700 0.42100 0.43121 0.43345 0.43651 0.44358 0.44582 0.45168 0.46110 0.46212 0.46633 0.47486 0.48079 0.48801 0.49822 0.49922 0.50347 0.50642 0.51727 0.52643 0.53639 0.54837 0.56516 0.57450 0.58814 0.59968 0.60906 0.61658 0.62103 0.63759 0.64159 0.65070 0.66354 0.66724 0.68170 0.68912 0.69938 0.71953 0.72662 0.74241 0.74532 0.76233 0.78293 0.81200 0.82272 0.83536 0.84833 0.85028 0.87899 0.88769 0.89781 0.90296 0.91029 0.91589 0.91967 0.93107 0.93781 0.94279 0.95584 0.96367 0.96913 0.98071 0.98303 0.99707 1.00320 1.02243 1.03570 1.03889 1.05270 1.06462 1.07455 1.07754 1.08494 1.09386 1.09954 1.10984 1.11672 1.12031 1.12601 1.14268 1.15034 1.16694 1.17831 1.19049 1.20069 1.20496 1.21117 1.24839 1.27737 1.28982 1.31818 1.32806 1.33145 1.34201 1.37372 1.41258 1.45864 1.49122 1.49705 1.51222 1.57504 1.74735 22.29731 22.41950 22.43367 22.48480 22.50934 22.54474 22.55799 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13243 0.85921 0.95708 0.90850 1.05972 1.15761 1.19350 0.26066 0.32335 0.42588 1.15940 0.83092 0.82807 0.76217 0.89526 1.06321 1.04925 0.05471 0.23743 0.22407 1.15936 0.83101 0.83348 0.76672 0.89768 1.05318 1.09187 0.10579 0.22769 0.32852 1.15983 0.83019 0.89160 0.77340 0.90210 1.11550 0.89017 -0.04154 0.29619 0.28362 1.17434 0.81416 0.73143 0.64399 0.79576 0.93464 0.89738 0.04741 0.18924 0.15206 1.17435 0.81421 0.73513 0.60899 0.78430 0.94297 0.89659 0.02653 0.24760 0.11956 1.17436 0.81425 0.73443 0.61576 0.91010 0.81769 0.89124 0.12472 0.11328 0.13200 1.17436 0.81426 0.73435 0.61311 0.88189 0.88797 0.85057 0.15136 0.09689 0.11824 1.17426 0.81420 0.72949 0.66754 0.82942 0.95802 0.87618 0.07537 0.21583 0.12497 1.17451 0.81389 0.79288 0.31235 0.93985 0.74251 0.81466 -0.07582 0.12170 0.17950 1.17426 0.81434 0.72730 0.67538 0.88642 0.92029 0.89700 0.16318 0.21856 0.19640 1.17426 0.81434 0.72730 0.67718 0.91744 0.86399 0.92239 0.22485 0.12643 0.22358 1.17438 0.81374 0.76229 0.41331 0.71640 0.95228 0.87405 -0.01989 -0.05446 0.20635 1.17431 0.81384 0.75357 0.46204 0.88078 0.88278 0.83294 -0.05113 0.03049 0.24503 1.17432 0.81385 0.75183 0.46667 0.91675 0.87494 0.82320 -0.17213 -0.04828 0.10011 1.17434 0.81382 0.75259 0.47017 0.87549 0.87221 0.85937 -0.04812 -0.02706 -0.06349 1.17438 0.81396 0.75171 0.56601 0.90106 0.90678 0.80406 0.09239 0.14949 0.23278 1.17438 0.81400 0.75121 0.56190 0.93420 0.88526 0.79074 0.19771 0.07321 0.19519 1.17439 0.81398 0.75275 0.56688 0.90437 0.85548 0.84868 0.11787 0.12713 0.22296 1.17437 0.81396 0.75069 0.56506 0.88074 0.88295 0.85060 0.08938 0.20900 0.18068 1.17441 0.81413 0.75479 0.52479 0.92716 0.88377 0.79437 0.16709 0.01335 0.17978 1.17441 0.81413 0.75414 0.53306 0.90871 0.89793 0.79871 0.00835 0.12241 0.22230 1.17441 0.81412 0.75354 0.53496 0.88142 0.87722 0.84672 0.02423 0.18975 0.14338 1.17441 0.81413 0.75417 0.52471 0.89141 0.85958 0.85452 0.12921 0.06352 0.17373 1.17442 0.81415 0.75530 0.53791 0.90518 0.90211 0.79270 0.02996 0.14729 0.18592 1.17442 0.81415 0.75505 0.53700 0.89743 0.86450 0.83806 0.15230 0.11756 0.09598 0.51592 0.25538 0.51256 0.31098 0.51508 0.25824 0.51373 0.30146 0.51816 0.27667 0.51250 0.30036 0.51814 0.27873 0.51297 0.30054 0.50322 0.23307 0.50988 0.23577 0.50691 0.28920 0.51232 0.27936 0.50897 0.26373 0.50955 0.28507 0.51219 0.27500 0.50909 0.26419 0.50953 0.28514 0.51471 0.22005 0.51440 0.23530 0.51257 0.22138 0.51600 0.22660 0.51572 0.25268 0.51591 0.25546 0.51612 0.25697 0.51620 0.25583 0.51565 0.25278 0.51600 0.25530 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 O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.277931 -0.104492 -0.295295 -0.101062 -0.380404 -0.350223 -0.327831 -0.322995 -0.465273 0.183973 -0.673137 -0.671760 0.161562 -0.024646 0.298749 0.320677 -0.392629 -0.377803 -0.384468 -0.397435 -0.233626 -0.234151 -0.239759 -0.239394 -0.244941 -0.246444 0.228697 0.176459 0.226673 0.184807 0.205163 0.187145 0.203132 0.186491 0.263709 0.254352 0.203889 0.208320 0.227301 0.205387 0.212803 0.226726 0.205322 0.265235 0.250295 0.266051 0.257403 0.231601 0.228629 0.226902 0.227974 0.231570 0.228705 0.00000 -4.98084072e-02 -1.02797855e+00 1.06223492e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1266 -2.6129 0.2700 2.6298 -133.3170 -149.2867 -154.7085 3.7593 0.6691 -6.3241 12.4538 -3.5160 -8.9378 3.7593 0.6691 -6.3241 146.6605 -31.9528 -27.8337 73.9686 -18.4521 33.4261 21.9864 -0.1466 -0.6477 -15.8203 -17588.4709 -3820.0029 -1001.7676 -113.1586 -150.2127 -379.4631 73.4264 -76.8440 279.3500 -3473.5855 -3276.5331 -811.5631 104.0810 -15.7210 -111.2239 0 -1092.5100609 4.26E-9 2.273E-5 9.2590638,-2.6140609,-6.6450029,2.7949618,0.4974831,-4.7018315 C01 [X(C22H27N3O1)] -0.0498084 -1.0279785 0.1062235 @ 0.000018607 -0.000057870 0.000039541 -0.000026045 0.000020021 0.000008360 -0.000000430 -0.000003496 0.000058570 0.000002207 -0.000021703 0.000060314 -0.000007994 -0.000040914 -0.000039614 -0.000012431 -0.000022011 0.000002330 0.000028198 0.000041001 0.000049591 0.000074051 -0.000045376 -0.000034504 0.000046177 -0.000035261 -0.000080989 0.000042827 0.000048759 -0.000035389 -0.000037056 0.000041449 -0.000030560 0.000004778 0.000056026 -0.000023238 -0.000024671 -0.000040027 -0.000044911 -0.000039286 0.000035803 -0.000007560 -0.000015436 0.000042747 0.000015693 0.000008354 0.000004890 -0.000017926 0.000013206 -0.000024139 -0.000013062 0.000008156 0.000011430 0.000005829 -0.000010160 -0.000029621 0.000012104 0.000015672 0.000017112 0.000023892 -0.000018064 0.000005580 0.000005335 0.000023315 -0.000005941 0.000003768 0.000021048 -0.000003125 0.000007706 -0.000013356 0.000000107 -0.000009207 -0.000011428 0.000004150 0.000000839 -0.000014460 0.000005080 -0.000011962 -0.000021030 -0.000001005 0.000003246 0.000023614 -0.000009468 0.000017006 0.000005210 0.000019611 -0.000008241 0.000002092 0.000006444 -0.000012584 0.000002553 -0.000013252 -0.000000370 0.000004104 -0.000001380 -0.000006655 -0.000003286 0.000001903 -0.000011766 -0.000015198 -0.000011232 0.000021581 -0.000014362 0.000012160 -0.000001847 -0.000024380 0.000022275 0.000021654 0.000001569 0.000005645 0.000001545 0.000018514 -0.000013340 -0.000015112 -0.000005825 -0.000025463 0.000021638 -0.000000390 0.000000366 0.000012567 -0.000049192 -0.000003786 0.000003024 0.000002748 -0.000009763 0.000022397 0.000010392 -0.000004030 -0.000003911 -0.000006810 0.000000141 0.000011659 0.000010506 0.000003017 -0.000000741 0.000007587 0.000000447 0.000002409 0.000001116 0.000005172 -0.000016826 -0.000006778 0.000001016 0.000003834 0.000005236 0.000004798 -0.000006470 -0.000001431 -0.000008546 0.000007770 -0.000007517 0.000005830 -0.000008325 -0.000004293 0.000012433 -0.000000447 -0.000010530 -0.000004662 -0.000001984 322.2548999999998 AuxInfo=1/0/N:11,12,7,8,26,25,23,24,21,22,19,20,17,18,6,5,9,16,15,10,14,13,3,4,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:53ONNN2CCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s2;s3;s1s4s9;s7;s8;s1;s4s13;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s11;s11;s11;s12;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000214422 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H27N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2548999999998 0 1 AuxInfo=1/0/N:11,12,7,8,26,25,23,24,21,22,19,20,17,18,6,5,9,16,15,10,14,13,3,4,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:53ONNN2CCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s2;s3;s1s4s9;s7;s8;s1;s4s13;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s11;s11;s11;s12;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-815.inp" -scrdir="/scratch/" chk=000214422-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 000214422 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000161 0.000047 0.067491 0.023742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.465652e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2094.2625870011 314 732 314 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 53 53 53 1.00e+00 60 F C22H27N3O 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 0 322.2548999999998 AuxInfo=1/0/N:11,12,7,8,26,25,23,24,21,22,19,20,17,18,6,5,9,16,15,10,14,13,3,4,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,24.2/rA:53ONNN2CCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s2;s3;s1s4s9;s7;s8;s1;s4s13;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s11;s11;s11;s12;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2984639 0.0722057 0.0615964 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= 22155 NPrTT= 112255 LenC2= 16536 LenP2D= 49468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 9.72D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 291 291 291 292 292 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1092.09043436359 -1092.16443535365 -0.074000990061 -1092.41171440447 -0.247279050819 -1090.08092246220 2.330791942267 -1092.12763008370 -2.046707621500 -1092.47570430814 -0.348074224434 -1092.50845565347 -0.032751345333 -1092.50940908835 -0.000953434883 -1092.50997727928 -0.000568190929 -1092.51003283463 -0.000055555348 -1092.51006655272 -0.000033718090 -1092.51006850254 -0.000001949820 -1092.51006947674 -0.000000974196 -1092.51007357633 -0.000004099596 -1092.51007376318 -0.000000186848 -1092.51007376847 -0.000000005288 -1092.51007376868 -0.000000000211 -1092.51007376880 -0.000000000115 -1092.51007376882 -0.000000000020 -1092.51007377 19 1.086919555011e+03 -6.728294780864e+03 2.454602565083e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318736 IEndB= 318736 NGot= 939524096 MDV= 939320911 LenX= 939320911 LenY= 939221874 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523248 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= 600000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 7.53D+02 1.96D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.67D+02 2.52D+00. 159 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 7.75D-01 6.22D-02. 159 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 5.01D-04 1.98D-03. 96 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 8.57D-08 2.19D-05. 8 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 8.97D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 2.48D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 742 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.842 14.677 319.145 -14.232 21.807 174.589 551.526 29.077 611.470 -29.204 73.684 299.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7287.200S 2017-11-25T08:48:29.000+01:00 -18.83595 -14.00573 -13.98520 -13.98196 -9.99179 -9.97143 -9.94518 -9.94111 -9.93377 -9.92137 -9.91617 -9.91548 -9.91454 -9.91439 -9.91430 -9.91429 -9.91409 -9.91389 -9.91377 -9.90649 -9.90616 -9.90570 -9.90492 -9.90161 -9.88007 -9.87783 -1.03456 -0.85291 -0.83623 -0.82325 -0.78953 -0.77647 -0.73401 -0.69434 -0.68824 -0.68270 -0.68235 -0.67336 -0.66399 -0.63629 -0.60697 -0.58668 -0.56141 -0.55561 -0.55104 -0.54856 -0.54430 -0.52509 -0.50959 -0.50013 -0.48437 -0.46195 -0.44855 -0.43548 -0.43082 -0.42803 -0.41916 -0.41390 -0.40830 -0.40114 -0.39515 -0.39405 -0.39089 -0.38656 -0.38105 -0.37838 -0.37200 -0.36700 -0.36655 -0.35276 -0.34989 -0.33594 -0.33572 -0.33005 -0.32911 -0.32265 -0.31787 -0.30998 -0.30854 -0.30616 -0.30419 -0.30303 -0.29892 -0.28650 -0.28497 -0.28288 -0.26171 -0.23687 -0.23512 -0.23070 -0.22421 -0.19085 -0.17311 -0.15612 -0.08084 -0.04609 -0.04032 -0.03331 -0.02560 0.03215 0.05215 0.07931 0.08388 0.08836 0.09020 0.09602 0.09861 0.10299 0.10449 0.10917 0.11677 0.11786 0.12226 0.12490 0.13155 0.13421 0.13652 0.13811 0.13986 0.14270 0.14466 0.14962 0.15014 0.15867 0.16184 0.16308 0.16683 0.17090 0.17643 0.18223 0.18309 0.18858 0.19078 0.19323 0.19611 0.20147 0.20452 0.20739 0.21024 0.21480 0.21669 0.21867 0.21976 0.22561 0.23234 0.24110 0.25390 0.25628 0.26479 0.27089 0.27137 0.27253 0.27700 0.27924 0.28195 0.28817 0.29285 0.29733 0.30050 0.30435 0.31094 0.31739 0.32016 0.32466 0.32886 0.33078 0.33507 0.34024 0.34352 0.34979 0.35121 0.35793 0.36367 0.36655 0.37305 0.37494 0.37626 0.38376 0.38656 0.38909 0.39099 0.39525 0.39992 0.40038 0.40867 0.41312 0.41702 0.42099 0.43123 0.43345 0.43648 0.44357 0.44582 0.45167 0.46110 0.46212 0.46635 0.47489 0.48081 0.48799 0.49823 0.49923 0.50348 0.50644 0.51728 0.52646 0.53636 0.54839 0.56514 0.57449 0.58814 0.59965 0.60904 0.61658 0.62101 0.63759 0.64159 0.65067 0.66356 0.66725 0.68170 0.68909 0.69935 0.71954 0.72662 0.74239 0.74532 0.76234 0.78294 0.81198 0.82275 0.83540 0.84833 0.85029 0.87899 0.88769 0.89787 0.90297 0.91030 0.91590 0.91968 0.93107 0.93784 0.94279 0.95585 0.96368 0.96913 0.98074 0.98305 0.99706 1.00320 1.02244 1.03572 1.03887 1.05272 1.06463 1.07456 1.07754 1.08495 1.09387 1.09955 1.10984 1.11676 1.12031 1.12603 1.14270 1.15034 1.16694 1.17834 1.19049 1.20079 1.20496 1.21116 1.24841 1.27738 1.28984 1.31817 1.32804 1.33143 1.34199 1.37372 1.41259 1.45868 1.49120 1.49706 1.51223 1.57505 1.74734 22.29732 22.41950 22.43368 22.48480 22.50935 22.54475 22.55799 22.55948 22.56112 22.57591 22.59817 22.62149 22.63861 22.64749 22.64959 22.66183 22.67599 22.68794 22.69290 22.75117 22.77165 22.78264 31.50446 31.54287 31.54676 41.51190 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 O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.277892 -0.104490 -0.295333 -0.101092 -0.380193 -0.350196 -0.327826 -0.323201 -0.465187 0.184029 -0.672989 -0.671603 0.161459 -0.024600 0.298890 0.320952 -0.392611 -0.377969 -0.384630 -0.397629 -0.233775 -0.234122 -0.239772 -0.239398 -0.244897 -0.246439 0.228648 0.176415 0.226643 0.184778 0.205149 0.187142 0.203140 0.186512 0.263715 0.254335 0.203874 0.208289 0.227259 0.205356 0.212760 0.226682 0.205315 0.265207 0.250377 0.266077 0.257419 0.231665 0.228620 0.226917 0.227974 0.231540 0.228705 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N N C C C C C C C C C C C C C C C C C C C C C C -0.277892 -0.104490 -0.031617 -0.101092 0.024870 0.061225 0.064465 0.066450 -0.006978 0.184029 -0.032085 -0.026847 0.161459 -0.024600 0.298890 0.320952 -0.127404 -0.127592 -0.118553 -0.140210 -0.002110 -0.005501 -0.012855 -0.011424 -0.013356 -0.017734 0.00000 9.88164559e-02 1.02720624e+00 -7.53562340e-02 3.43841522e+02 1.46767799e+01 3.19145330e+02 -1.42321762e+01 2.18069192e+01 1.74589078e+02 -12.8822 -1.2917 -0.0008 -0.0007 0.0007 5.3355 7.4254 10.1153 24.5112 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.1247 10.0248 24.4751 32.3516 42.0134 48.0839 60.8843 76.3322 83.5897 86.1767 107.6563 112.9562 120.4298 134.4889 148.2830 191.4174 196.8186 218.7429 224.6338 244.5008 277.0347 285.6096 288.9192 310.5993 340.2464 364.1737 377.7667 400.6970 407.9532 410.8700 432.0216 463.4769 493.9219 496.5937 534.0503 575.7598 613.7791 616.5324 641.4029 665.4341 678.9870 688.8886 697.2605 702.7118 706.0400 746.0692 759.2517 772.9270 780.3957 793.9434 796.1877 805.3708 850.3545 860.9258 892.9607 914.2894 926.3858 935.0564 937.7957 971.5854 979.0791 985.6007 986.2075 987.9207 989.1357 995.8553 996.9689 999.9814 1023.0721 1029.2452 1033.8874 1052.6046 1073.1905 1074.9109 1080.4856 1082.3207 1085.0608 1088.1355 1115.3970 1119.3727 1143.0415 1164.8936 1172.6955 1174.3794 1182.3304 1190.6839 1195.4284 1203.7904 1208.1700 1239.8265 1252.5317 1276.5836 1285.0979 1292.3071 1309.2952 1319.4778 1323.6649 1351.1305 1357.8355 1362.1540 1369.0006 1377.0020 1379.5473 1387.9658 1389.0749 1391.9719 1435.0012 1438.4530 1453.2578 1459.8174 1461.8511 1468.1115 1469.6422 1471.0823 1476.5373 1480.2822 1485.6868 1490.0939 1493.1736 1495.5149 1562.3161 1575.2548 1585.1596 1588.1876 1614.3291 1617.7075 2835.8947 2837.8008 2847.0120 2860.4712 2862.5192 2982.1608 2983.5216 3024.2768 3027.9300 3034.6719 3049.2084 3058.6682 3074.9250 3076.1044 3090.7970 3091.3342 3125.2927 3128.3009 3135.4869 3137.5993 3149.7449 3152.8553 3159.5570 3161.4939 3169.6885 3170.8920 3436.8320 3.2884 4.6526 4.5777 3.8964 3.8397 4.3780 2.7932 4.2770 2.8870 2.2051 3.1412 2.4681 3.1434 5.8025 2.3154 1.7583 1.9837 1.7322 3.0866 5.3192 2.6860 2.2973 4.0076 2.6467 4.0742 4.2067 4.5286 2.8288 2.8996 3.8352 3.3134 2.9463 3.2182 3.6049 3.9180 5.4502 6.3430 6.4681 4.0625 6.8698 1.5125 6.1494 1.8663 4.3114 1.8388 2.5098 3.8425 2.0363 2.1238 1.1773 1.1345 1.2394 1.2501 1.2476 7.0246 1.9249 1.4667 1.5103 4.8908 2.1590 1.3860 2.2636 1.3965 6.1452 5.9367 3.2795 1.7325 1.3134 2.3496 2.1230 2.1258 2.8959 1.9994 1.9704 2.0774 1.6819 2.0981 2.3867 1.9509 3.6668 2.1565 2.0231 1.0668 1.0580 2.9392 1.1219 1.1698 2.0551 2.1800 1.9066 1.6976 1.1194 1.1640 1.2334 1.2961 1.4253 1.3610 1.3681 3.2665 1.3313 1.3666 6.3997 7.4191 1.2383 1.2502 1.4382 2.3488 2.3345 1.1899 1.0575 1.0529 2.2085 1.0784 1.0646 1.0688 1.0556 1.0664 1.0755 1.0865 2.7347 8.6695 6.6770 6.3092 7.5296 6.1535 6.2718 1.0717 1.0716 1.0721 1.0713 1.0709 1.0357 1.0358 1.0869 1.0862 1.0871 1.0859 1.0900 1.0983 1.0979 1.1003 1.1002 1.0847 1.0849 1.0885 1.0886 1.0933 1.0930 1.0963 1.0957 1.1001 1.1009 1.0741 0.0002 0.0003 0.0016 0.0024 0.0040 0.0060 0.0061 0.0147 0.0119 0.0096 0.0214 0.0186 0.0269 0.0618 0.0300 0.0380 0.0453 0.0488 0.0918 0.1873 0.1215 0.1104 0.1971 0.1504 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1.6820 0.7213 0.3225 0.8456 0.2819 1.4691 0.2469 0.9441 0.9056 0.7782 0.0040 1.4471 0.6034 1.5928 0.1574 0.1083 1.4605 4.8842 8.5639 4.8072 1.8974 9.0968 8.6355 1.0938 0.0779 41.7513 15.3019 61.8375 5.5535 80.9736 3.4612 19.2393 8.3013 26.4477 75.5098 18.2386 5.3412 4.9500 3.9516 2.0610 0.3292 9.0657 2.5426 10.4595 3.0741 30.4179 2.6951 2.1736 6.7859 1.5680 1.8574 1.0044 31.8462 14.2236 0.7986 10.8381 4.2134 3.5199 5.6095 26.2856 14.8307 35.9094 0.6395 3.6747 51.4846 16.8143 25.0725 17.0555 8.7636 0.0581 0.0242 3.9582 3.8588 0.2412 11.8955 32.6421 13.3791 18.4686 2.2360 28.2687 20.3589 5.2102 1.8061 0.9537 6.8211 9.7223 4.0582 15.2998 0.3862 2.1272 21.4106 24.7687 1.5483 14.5422 7.3268 87.2260 1.2091 6.6538 12.2406 2.1583 7.7445 0.7397 13.7182 7.5384 19.5444 3.3513 19.3655 30.0593 7.8103 4.3821 0.0628 8.3305 10.0125 81.1776 62.6539 39.1075 224.6993 111.4186 32.9808 33.4695 17.0690 21.7091 21.4121 9.6769 31.5498 37.9937 84.6591 33.8112 50.3319 1.1228 1.4929 8.7123 6.5237 41.1203 20.5765 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