Gaussian 09 GINC-KIMIK2034 CBGUSER 000242552 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 361.2027609999997 0 1 AuxInfo=1/0/N:22,23,24,25,27,21,20,15,13,19,14,12,17,18,26,16,11,10,9,8,7,6,5,4,2,3,1/E:(1,2,3,4)(13,14)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,27.4/rA:53P4OOO1O1NCC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;s8;s9s10;s8;s9;s10;s11;s6s12;s2;s3;s14s16;s13;s15s20;s17;s17;s18;s18;s5s6;s26;s7;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s6;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19545.inp" -scrdir="/scratch/" chk=000242552.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 000242552 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 31 16 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 27 27 27 2 3 4 7 17 18 26 16 26 50 8 9 28 10 12 11 13 11 14 15 16 29 20 30 19 31 21 32 19 22 23 33 24 25 34 35 21 36 37 38 39 40 41 42 43 44 45 46 47 48 49 27 51 52 53 1.6477 1.6444 1.4851 1.869 1.4692 1.4725 1.2134 1.4311 1.4147 1.0224 1.5047 1.5056 1.118 1.4315 1.3819 1.4332 1.3855 1.466 1.3877 1.3873 1.4197 1.0894 1.4073 1.0915 1.4018 1.089 1.4062 1.0868 1.403 1.5232 1.5228 1.1167 1.5236 1.5213 1.1174 1.0957 1.3947 1.0891 1.089 1.0946 1.0979 1.0976 1.0941 1.1015 1.0971 1.096 1.0948 1.0995 1.0948 1.101 1.0986 1.5045 1.0977 1.1039 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 16 16 26 1 1 1 8 8 9 7 7 10 7 7 11 8 8 11 9 9 10 8 8 16 9 9 20 10 10 19 11 11 21 6 6 12 2 2 2 22 22 23 3 3 3 24 24 25 14 14 16 13 13 21 15 15 20 17 17 17 38 38 39 17 17 17 41 41 42 18 18 18 44 44 45 18 18 18 47 47 48 5 5 6 26 26 26 51 51 52 1 1 1 1 1 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 3 4 7 4 7 7 17 18 26 50 50 8 9 28 9 28 28 10 12 12 11 13 13 11 14 14 10 15 15 16 29 29 20 30 30 19 31 31 21 32 32 12 19 19 22 23 33 23 33 33 24 25 34 25 34 34 16 35 35 21 36 36 20 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 6 27 27 51 52 53 52 53 53 101.598 115.7221 99.0771 113.5225 108.2445 116.766 115.9842 116.8155 126.3452 115.2998 118.3534 110.952 108.5659 109.2247 103.7649 111.9273 112.2843 109.8325 128.8781 121.2852 109.6792 129.5872 120.7319 108.3162 120.0999 131.5833 108.4016 120.4399 131.1585 117.8316 120.5427 121.6141 118.333 121.4098 120.251 119.3072 120.8414 119.8514 118.4827 121.0006 120.5166 116.3782 122.418 121.2037 102.9367 107.3475 110.1208 113.4605 110.825 111.7098 102.4109 107.3307 109.9884 113.4167 111.326 111.8455 120.272 119.485 120.243 121.0379 119.0674 119.8947 120.9744 119.2322 119.7933 111.6387 110.9665 111.0861 108.1665 108.1141 106.6739 111.6455 111.6279 111.2805 108.0187 108.0736 105.9407 111.3366 111.6273 110.667 108.1093 106.9895 107.9228 111.8931 110.8937 112.4374 107.3796 107.1929 106.749 122.7625 123.7121 113.5254 112.615 109.5893 112.6084 106.7618 108.1975 106.7403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D134 D135 3 4 7 2 4 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 26 26 50 50 16 16 50 50 1 1 9 9 28 28 1 1 8 8 28 28 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 14 14 8 8 11 11 9 9 10 10 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 6 6 12 12 2 2 2 23 23 23 33 33 33 2 2 2 22 22 22 33 33 33 3 3 3 25 25 25 34 34 34 3 3 3 24 24 24 34 34 34 13 13 36 36 5 5 5 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 26 26 26 26 26 26 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 17 17 17 18 18 18 16 16 16 16 26 26 26 26 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 21 21 21 21 27 27 27 27 27 27 17 17 17 18 18 18 8 9 28 8 9 28 8 9 28 22 23 33 24 25 34 12 19 12 19 5 27 5 27 10 12 10 12 10 12 11 13 11 13 11 13 11 14 11 14 16 29 16 29 10 15 10 15 20 30 20 30 9 15 9 15 19 31 19 31 21 32 21 32 6 19 6 19 21 36 21 36 16 35 16 35 20 37 20 37 14 35 14 35 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 15 37 15 37 51 52 53 51 52 53 75.3595 -48.0838 -173.7588 -146.4871 -21.5595 109.7898 -68.5971 177.9884 55.2522 36.8908 -76.5237 160.7402 166.4545 53.04 -69.6962 145.8301 -94.1895 27.6245 147.2727 -93.0609 28.8294 179.5163 -0.4088 -0.9459 179.129 -0.159 179.9076 -179.6842 0.3824 -117.1536 63.5924 -0.7417 -179.9957 120.5553 -58.6986 118.7872 -61.6941 0.7105 -179.7707 -120.3469 59.1719 0.5114 -179.2331 179.8318 0.0873 179.2255 -1.9936 0.0467 178.8277 -0.4331 179.5623 179.9983 -0.0062 -179.5741 1.328 -0.1013 -179.1992 -0.048 179.9572 179.6565 -0.3383 -0.062 179.8778 -179.7377 0.202 0.0571 -179.7752 -179.9486 0.2191 179.8663 -0.2076 1.0991 -178.9747 0.1601 -179.9142 179.2689 -0.8054 -0.0968 179.9829 179.9628 0.0426 0.001 -179.9001 179.8341 -0.067 -179.8421 0.0775 0.2363 -179.8441 172.9788 -66.2763 52.2181 57.3086 178.0535 -63.4521 -69.3109 51.4339 169.9284 -177.6167 61.3628 -56.7684 -64.5845 174.3949 56.2638 61.5676 -59.4529 -177.5841 -66.9724 172.1072 51.8843 177.7061 56.7857 -63.4372 50.5213 -70.3991 169.3779 -156.4767 -36.6103 82.8198 -44.1123 75.754 -164.8159 82.8002 -157.3334 -37.9034 -0.1119 179.7888 179.9631 -0.1363 118.5956 -0.0801 -118.7249 -61.4716 179.8526 61.2078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 298 318 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= 23871 NPrTT= 119960 LenC2= 20530 LenP2D= 61916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 2.20D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 298 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00269 0.00459 0.00464 0.00497 0.00707 0.00832 0.00909 0.01048 0.01280 0.01384 0.01397 0.01496 0.01536 0.01586 0.01715 0.01754 0.01823 0.01985 0.02049 0.02057 0.02087 0.02088 0.02103 0.02138 0.02161 0.02166 0.02169 0.02185 0.02271 0.02771 0.03090 0.04142 0.04219 0.04600 0.05055 0.05213 0.05302 0.05606 0.05635 0.05672 0.05698 0.05717 0.05734 0.05740 0.05757 0.06537 0.07139 0.07168 0.07488 0.07768 0.08016 0.09627 0.13909 0.14328 0.15391 0.15756 0.15896 0.15981 0.15997 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16022 0.16080 0.16193 0.16239 0.16314 0.16950 0.17995 0.18637 0.19375 0.19657 0.21006 0.21335 0.21998 0.22166 0.22516 0.22614 0.23004 0.23674 0.24281 0.24573 0.24841 0.25000 0.25130 0.25550 0.26810 0.30052 0.30082 0.30349 0.30421 0.30862 0.31695 0.31811 0.31839 0.31887 0.32164 0.33244 0.33573 0.33645 0.33750 0.33783 0.33914 0.33932 0.33942 0.33981 0.34040 0.34088 0.34226 0.34263 0.34305 0.34348 0.34377 0.34650 0.34918 0.34921 0.34934 0.34950 0.35163 0.35263 0.35815 0.36340 0.36598 0.36753 0.37775 0.39216 0.40926 0.41682 0.42261 0.43254 0.43381 0.43778 0.43955 0.44741 0.45603 0.46722 0.46753 0.47763 0.48418 0.53570 0.64634 0.97196 RFO step: Lambda=-2.55412940D-07. 1 2 3 0.00174865 0.00000179 0.00000000 0.00000068 0.00000005 0.00000005 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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2.87565 2.88175 2.09270 2.69868 2.64340 2.69903 2.65593 2.78327 2.66555 2.66848 2.69107 2.07222 2.68011 2.06900 2.66640 2.07033 2.67413 2.07042 2.69134 2.89492 2.90073 2.09550 2.89568 2.89915 2.09355 2.06195 2.67895 2.07011 2.07091 2.08945 2.08397 2.08742 2.09037 2.08421 2.08804 2.08577 2.08936 2.08665 2.09021 2.08677 2.08547 2.89142 2.09000 2.07721 2.09001 1.79345 2.01679 1.72197 1.97704 1.89718 2.02801 2.07513 2.08289 2.25431 2.00581 2.02306 2.01477 1.95481 1.78075 1.80657 1.95660 1.95641 1.91059 2.25796 2.11441 1.91004 2.25562 2.11752 1.89969 2.08656 2.29686 1.89770 2.09488 2.29056 2.07634 2.09249 2.11415 2.06621 2.10574 2.11109 2.09562 2.10737 2.08019 2.07325 2.11010 2.09984 2.03885 2.14313 2.10120 1.84597 1.89431 1.88246 1.98821 1.91790 1.93018 1.83856 1.89872 1.87610 1.98237 1.93477 1.92792 2.09222 2.11573 2.07523 2.10505 2.08891 2.08922 2.10942 2.08823 2.08553 1.92272 1.93319 1.92363 1.89688 1.89149 1.89507 1.92349 1.92955 1.92595 1.90198 1.89008 1.89194 1.93664 1.91911 1.92551 1.89285 1.89569 1.89311 1.92010 1.92586 1.94093 1.89502 1.88690 1.89391 2.16035 2.14101 1.98182 1.94325 1.89396 1.94372 1.89729 1.88731 1.89735 1.30377 -0.85821 -3.03282 -2.48634 -0.29823 1.98404 -1.12317 3.09859 1.00318 0.73912 -1.32232 2.86546 2.99336 0.93192 -1.16349 2.39645 -1.74674 0.34504 2.47258 -1.67941 0.40851 3.13134 -0.01358 -0.01195 3.12631 0.00033 -3.14112 -3.13954 0.00219 -2.16075 1.00397 -0.01841 -3.13687 2.09350 -1.02496 2.19624 -0.95054 0.01464 -3.13214 -2.09740 1.03901 0.01570 -3.11442 3.13640 0.00628 3.11122 -0.05227 -0.00489 3.11481 -0.00592 3.12626 3.14038 -0.01063 -3.12689 0.03321 0.00898 -3.11411 -0.00611 -3.13686 3.12213 -0.00862 -0.00357 3.13513 -3.13064 0.00806 0.00562 -3.13610 3.13536 -0.00636 3.13924 0.00089 0.01982 -3.11853 -0.00264 -3.14083 3.12038 -0.01780 -0.00034 3.14126 -3.13908 0.00252 0.00059 3.14078 -3.14087 -0.00067 -3.13643 0.00516 0.00172 -3.13988 3.10712 -1.07684 1.02072 1.02817 3.12740 -1.05823 -1.14859 0.95063 3.04819 3.09925 0.99550 -1.09731 -1.13267 3.04677 0.95395 1.03752 -1.06623 3.12414 -1.06863 3.12050 1.03318 3.13834 1.04429 -1.04303 0.95560 -1.13846 3.05741 -3.09630 -1.00577 1.09686 -1.05489 1.03564 3.13827 1.13152 -3.06114 -0.95851 -0.00212 3.14087 3.13607 -0.00413 2.08446 -0.00298 -2.09079 -1.05726 3.13848 1.05067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000021 0.006875 0.001748 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.990238e-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 1 1 2 3 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 27 27 27 2 3 4 7 17 18 26 16 26 50 8 9 28 10 12 11 13 11 14 15 16 29 20 30 19 31 21 32 19 22 23 33 24 25 34 35 21 36 37 38 39 40 41 42 43 44 45 46 47 48 49 27 51 52 53 1.7347 1.7388 1.5987 1.8938 1.5064 1.5097 1.2655 1.4246 1.3984 1.0231 1.5218 1.525 1.1074 1.4281 1.3988 1.4283 1.4055 1.4729 1.4106 1.4121 1.4241 1.0966 1.4183 1.0949 1.411 1.0956 1.4151 1.0956 1.4242 1.5319 1.535 1.1089 1.5323 1.5341 1.1079 1.0911 1.4176 1.0955 1.0959 1.1057 1.1028 1.1046 1.1062 1.1029 1.105 1.1038 1.1057 1.1042 1.1061 1.1043 1.1036 1.5301 1.106 1.0992 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 16 16 26 1 1 1 8 8 9 7 7 10 7 7 11 8 8 11 9 9 10 8 8 16 9 9 20 10 10 19 11 11 21 6 6 12 2 2 2 22 22 23 3 3 3 24 24 25 14 14 16 13 13 21 15 15 20 17 17 17 38 38 39 17 17 17 41 41 42 18 18 18 44 44 45 18 18 18 47 47 48 5 5 6 26 26 26 51 51 52 1 1 1 1 1 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 3 4 7 4 7 7 17 18 26 50 50 8 9 28 9 28 28 10 12 12 11 13 13 11 14 14 10 15 15 16 29 29 20 30 30 19 31 31 21 32 32 12 19 19 22 23 33 23 33 33 24 25 34 25 34 34 16 35 35 21 36 36 20 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 6 27 27 51 52 53 52 53 53 102.7469 115.5702 98.6485 113.2808 108.7105 116.1861 118.9161 119.35 129.1641 114.9271 115.9087 115.435 112.0111 102.0218 103.5049 112.106 112.0985 109.4691 129.3706 121.1473 109.4385 129.2366 121.3242 108.8455 119.5501 131.6002 108.731 120.0279 131.2384 118.9676 119.8943 121.126 118.3869 120.6523 120.9521 120.0718 120.7447 119.1833 118.7896 120.9013 120.3091 116.8141 122.7978 120.3878 105.7606 108.5409 107.843 113.9206 109.8896 110.5975 105.336 108.8039 107.4855 113.5875 110.8531 110.4548 119.8746 121.2179 118.9075 120.6094 119.6826 119.7077 120.8596 119.6449 119.4955 110.1538 110.7665 110.2165 108.6843 108.378 108.581 110.2051 110.5582 110.3436 108.9789 108.2946 108.4011 110.9627 109.9458 110.326 108.4524 108.6186 108.4706 110.0069 110.3532 111.2048 108.5819 108.106 108.5127 123.7802 122.6798 113.54 111.3346 108.5246 111.3643 108.7069 108.1336 108.7104 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D134 3 4 7 2 4 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 26 26 50 50 16 16 50 50 1 1 9 9 28 28 1 1 8 8 28 28 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 14 14 8 8 11 11 9 9 10 10 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 6 6 12 12 2 2 2 23 23 23 33 33 33 2 2 2 22 22 22 33 33 33 3 3 3 25 25 25 34 34 34 3 3 3 24 24 24 34 34 34 13 13 36 36 5 5 5 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 26 26 26 26 26 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 17 17 17 18 18 18 16 16 16 16 26 26 26 26 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 21 21 21 21 27 27 27 27 27 17 17 17 18 18 18 8 9 28 8 9 28 8 9 28 22 23 33 24 25 34 12 19 12 19 5 27 5 27 10 12 10 12 10 12 11 13 11 13 11 13 11 14 11 14 16 29 16 29 10 15 10 15 20 30 20 30 9 15 9 15 19 31 19 31 21 32 21 32 6 19 6 19 21 36 21 36 16 35 16 35 20 37 20 37 14 35 14 35 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 15 37 15 37 51 52 53 51 52 74.6699 -49.2107 -173.7942 -142.5465 -17.1604 113.6029 -64.3865 177.5025 57.4389 42.3008 -75.8101 164.1263 171.4669 53.356 -66.7076 137.2619 -100.1205 19.7321 141.8093 -96.0704 23.5547 179.4116 -0.7803 -0.6877 179.1205 -0.0222 -179.9397 -179.9221 0.1604 -123.8179 57.5013 -1.0638 -179.7446 119.9435 -58.7373 125.8486 -54.4595 0.8529 -179.4553 -120.1594 59.5324 0.9004 -178.4471 179.7088 0.3613 178.2655 -2.9873 -0.2812 178.466 -0.3533 179.1097 179.9261 -0.6109 -179.1434 1.9192 0.5164 -178.421 -0.3415 -179.7233 178.8995 -0.4823 -0.2053 179.6308 -179.3796 0.4565 0.3238 -179.6866 179.6475 -0.3629 179.8639 0.0509 1.1327 -178.6803 -0.1532 -179.9581 178.7808 -1.024 -0.0198 179.985 -179.8585 0.1463 0.0325 179.9516 -179.9572 -0.0381 -179.7022 0.2931 0.0992 -179.9054 178.0275 -61.6991 58.4862 58.9078 179.1812 -60.6336 -65.825 54.4484 174.6337 177.6074 57.0671 -62.8419 -64.865 174.5948 54.6858 59.4884 -61.0518 179.0392 -61.2212 178.8044 59.2109 179.8026 59.8282 -59.7653 54.7465 -65.228 175.1785 -177.4704 -57.6832 62.7928 -60.4997 59.2876 179.7635 64.7697 -175.4431 -54.9672 -0.1199 179.9609 179.6848 -0.2344 119.4694 -0.1352 -119.762 -60.612 179.7834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 361.2027609999997 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AuxInfo=1/0/N:22,23,24,25,27,21,20,15,13,19,14,12,17,18,26,16,11,10,9,8,7,6,5,4,2,3,1/E:(1,2,3,4)(13,14)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,27.4/rA:53P4OOO1O1NCC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;s8;s9s10;s8;s9;s10;s11;s6s12;s2;s3;s14s16;s13;s15s20;s17;s17;s18;s18;s5s6;s26;s7;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s6;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1940920 0.1388425 0.0995427 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= 319 319 319 319 319 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 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= 23871 NPrTT= 119960 LenC2= 20246 LenP2D= 60413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 2.35D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 315 316 317 317 317 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1510.38857816808 -1510.33433199464 0.054246173437 -1510.81068003511 -0.476348040471 -1509.52187150037 1.288808534739 -1511.03962957168 -1.517758071304 -1511.12464674900 -0.085017177320 -1511.14261052677 -0.017963777776 -1511.14438569975 -0.001775172977 -1511.14448397674 -0.000098276992 -1511.14450015200 -0.000016175253 -1511.14449310378 0.000007048221 -1511.14450505422 -0.000011950448 -1511.14450026036 0.000004793867 -1511.14450589123 -0.000005630874 -1511.14450607254 -0.000000181305 -1511.14450607555 -0.000000003020 -1511.14450607589 -0.000000000340 -1511.14450607594 -0.000000000045 -1511.14450607585 0.000000000088 -1511.14450608 19 1.505944531992e+03 -9.143979551585e+03 3.324659583876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 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. 3.41994021e-01 -1.06487306e+00 -3.11613065e-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 15 8 8 8 8 7 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 0.075257643 0.055278515 -0.010232946 0.019527802 -0.005973122 -0.018076566 0.010363883 -0.006327179 0.023876159 -0.115014090 -0.024684949 -0.025321017 0.012844036 0.051589596 0.050755456 -0.000082556 0.004706125 0.004583401 0.000171177 0.001598803 -0.006582327 -0.002509392 0.010223846 0.002639936 0.010163180 0.010548439 0.004647104 -0.012991018 -0.006110895 -0.009270904 0.006735854 -0.012566913 -0.011033365 0.006437967 -0.000099697 0.001205702 -0.008985323 -0.003816214 -0.007090159 0.003805769 0.003910210 0.004842996 -0.002470072 0.008280917 0.006471142 0.012508433 -0.014234461 -0.010530056 0.008514480 -0.012465434 -0.007931003 -0.001669657 -0.005970646 0.017012383 0.008127511 0.012395487 0.014094307 -0.012423534 -0.002205664 -0.005815481 0.001281781 0.009603055 0.009392909 -0.002967076 -0.003967832 -0.006307500 0.000479858 -0.003530854 0.010427925 -0.000358781 -0.004036352 0.005512664 -0.004300748 0.009367610 0.003663625 -0.021250776 -0.046400413 -0.048331659 0.017669849 -0.005256849 -0.000229611 -0.002817130 -0.007513069 0.007262775 0.000846887 -0.003180287 -0.002368693 -0.000414584 -0.001667568 -0.001269824 0.000529544 0.003142016 0.002962437 0.002493777 0.003601128 0.004191519 0.004709798 0.001965379 -0.000040022 0.006188985 0.002417169 0.001990329 -0.002596845 -0.002934108 -0.003491498 -0.004393885 0.001084498 -0.000114479 -0.002801160 0.003195899 0.002335077 -0.000295325 -0.007278176 -0.000411102 -0.003763615 0.001447085 -0.001864507 0.004713607 0.001357052 0.002822999 -0.001126071 -0.007958528 -0.001713523 -0.002168746 0.000430649 -0.000772429 0.004620373 0.001520506 -0.004028196 -0.001058090 -0.004709352 -0.003172026 -0.005063022 -0.000457976 0.004723681 0.002417400 0.003455225 0.000827729 -0.003972066 -0.002370061 0.005941214 0.002916571 -0.002517551 0.000599046 -0.002263455 0.000453385 -0.002341832 0.002286536 -0.000015764 0.000523053 -0.003242321 -0.004949055 0.000032908 -0.002836346 0.001405563 0.000573318 -0.001777017 0.000220814 -0.005571071 0.115014090 0.015846181 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1511.18394712580 -1511.18396296173 -0.000015835932 -1511.18396267892 0.000000282811 -1511.18396306809 -0.000000389173 -1511.18396307837 -0.000000010275 -1511.18396308746 -0.000000009088 -1511.18396308784 -0.000000000389 -1511.18396308788 -0.000000000036 -1511.18396308785 0.000000000033 -1511.18396309 9 1.504239196300e+03 -8.975193730142e+03 3.241320871172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V -76.485703 -18.785406 -18.779939 -18.742364 -18.737246 -14.047841 -10.012914 -9.966299 -9.959231 -9.958194 -9.944544 -9.924842 -9.922174 -9.918743 -9.914713 -9.911988 -9.911288 -9.910252 -9.909937 -9.909662 -9.908972 -9.908490 -9.903147 -9.893305 -9.891204 -9.888879 -9.882414 -6.456326 -4.673325 -4.673024 -4.670672 -0.955450 -0.954390 -0.917885 -0.868203 -0.867601 -0.817913 -0.771424 -0.738677 -0.718123 -0.705617 -0.704112 -0.683421 -0.679733 -0.646666 -0.644898 -0.628679 -0.622017 -0.587958 -0.579491 -0.563119 -0.535381 -0.531247 -0.525697 -0.513873 -0.500585 -0.485391 -0.470428 -0.462919 -0.443140 -0.432037 -0.429003 -0.415784 -0.412079 -0.406592 -0.401790 -0.397148 -0.395495 -0.390794 -0.387828 -0.384817 -0.378309 -0.372643 -0.368649 -0.364734 -0.356900 -0.350897 -0.349260 -0.348023 -0.344002 -0.341539 -0.338402 -0.334885 -0.327628 -0.322575 -0.318601 -0.316993 -0.314274 -0.310159 -0.302922 -0.299530 -0.286921 -0.279721 -0.276397 -0.255817 -0.245528 -0.237558 -0.235828 -0.234142 -0.226897 -0.219810 -0.207995 -0.186910 -0.070823 -0.060936 -0.036757 -0.030905 -0.020423 0.005139 0.013452 0.034952 0.039865 0.056705 0.076458 0.081886 0.088814 0.092410 0.097749 0.099084 0.101752 0.106694 0.111676 0.115941 0.120872 0.122779 0.127117 0.128706 0.130461 0.133340 0.140995 0.145468 0.148252 0.153695 0.156393 0.159890 0.163860 0.167048 0.168209 0.172094 0.174409 0.178936 0.179593 0.184436 0.185439 0.188803 0.191535 0.195276 0.198407 0.201658 0.208947 0.216071 0.220624 0.225303 0.229225 0.239676 0.242463 0.247735 0.254875 0.259891 0.261048 0.265273 0.270343 0.274049 0.276775 0.279055 0.285076 0.288318 0.291450 0.298710 0.302223 0.306559 0.314854 0.316767 0.320170 0.324581 0.331358 0.335444 0.340673 0.342773 0.349026 0.354288 0.355659 0.358721 0.360333 0.368595 0.372062 0.374460 0.380747 0.383898 0.388490 0.392881 0.397901 0.400011 0.405333 0.414936 0.418376 0.420946 0.422379 0.430863 0.435677 0.436950 0.446891 0.452022 0.453547 0.459739 0.477117 0.487883 0.496155 0.499091 0.520359 0.522485 0.528043 0.536317 0.543458 0.557433 0.571265 0.575345 0.584482 0.593506 0.603609 0.608265 0.611235 0.626248 0.639480 0.647052 0.653911 0.668177 0.675497 0.692793 0.698577 0.723244 0.727592 0.735796 0.755011 0.765150 0.787556 0.792189 0.796761 0.807657 0.822571 0.830043 0.841052 0.845953 0.852904 0.873339 0.879066 0.899794 0.918493 0.931378 0.936323 0.942828 0.956047 0.957171 0.968388 0.974694 0.981752 0.989032 0.998488 1.000554 1.017243 1.031623 1.039442 1.040356 1.044600 1.053550 1.064274 1.072966 1.083597 1.087485 1.093302 1.097329 1.114662 1.131300 1.135175 1.146856 1.162322 1.172760 1.181335 1.197678 1.207865 1.217959 1.230089 1.251108 1.255799 1.268702 1.283228 1.300104 1.312583 1.316744 1.324850 1.392636 1.416384 1.435919 1.468320 1.475243 1.553964 1.599160 1.676529 1.740599 4.731111 4.781607 4.821637 6.321925 22.294760 22.407774 22.451187 22.469479 22.478776 22.536424 22.580710 22.594351 22.605369 22.619236 22.624741 22.632863 22.635775 22.646523 22.659604 22.680604 22.717877 22.739012 22.746833 22.790256 22.819687 31.488842 41.472142 41.496487 41.539508 41.547911 166.695075 106.132816 29.117702 29.117859 29.117471 29.119133 22.044722 15.958840 15.961635 15.956738 15.961426 15.954089 15.952501 15.952683 15.952167 15.951820 15.952662 15.955892 15.954692 15.954323 15.954953 15.955724 15.954492 15.954255 15.956284 15.956258 15.956302 15.956084 15.607128 14.672100 14.671656 14.674655 2.459115 2.473213 2.617841 2.120380 2.793547 1.486375 1.530555 1.535955 1.571130 1.596928 1.572528 1.548733 1.621075 1.676570 1.673554 1.363483 1.363924 1.536132 1.738204 1.683247 1.512702 1.552269 1.493446 1.672413 1.587049 1.385830 1.217409 1.370487 1.497270 1.320847 1.363685 1.432656 1.082961 1.218349 1.152853 1.341648 1.542332 1.290866 1.236244 1.479669 1.223778 1.411073 1.463938 1.345906 1.161806 1.440063 1.716224 1.329319 1.379974 1.047803 1.265595 1.557726 1.377575 1.426073 1.233933 1.310180 1.492437 1.230240 1.458188 1.470983 1.693995 1.588256 1.890399 2.107000 1.998101 1.867183 1.473323 1.796254 1.838074 1.603666 2.387894 1.480107 1.729361 1.743295 1.659252 1.836957 2.610968 1.987897 2.254854 2.073640 1.241290 1.995355 1.638383 1.648784 1.321960 1.343653 1.456444 1.475231 1.320278 1.299548 1.166216 1.192872 1.351179 1.225636 1.344225 1.174381 1.478284 1.609353 1.129223 1.249542 1.033816 1.427992 1.337816 1.348961 1.413408 1.244061 1.294861 1.094852 1.204510 1.273793 1.331121 1.164629 1.158059 1.142445 1.102518 1.529394 1.556272 1.491686 1.335172 1.596258 1.625704 1.424984 1.136392 1.466583 1.329596 1.220436 1.439543 1.551026 1.668549 1.536338 1.520209 1.408453 1.408488 1.345120 1.612600 1.580068 1.717506 1.473044 1.492983 1.392694 1.502108 1.498123 1.438613 1.422305 1.492063 1.492408 1.706165 1.512204 1.785890 1.810054 1.624940 1.543174 1.741781 1.965696 2.098038 1.850450 2.108733 2.002484 1.886314 1.689949 2.003304 2.326855 1.982554 2.116667 2.262258 2.077913 2.054627 2.080056 2.060890 2.144998 2.034128 1.781759 2.246477 2.422750 1.967862 1.889700 2.189387 3.092081 2.082822 2.307545 1.873621 2.123581 2.082455 2.187629 2.223918 2.071255 2.196327 2.250965 2.486340 2.426896 2.566866 2.462339 2.755416 2.298786 2.551060 2.426648 2.404384 2.475068 2.220744 2.696557 2.464758 2.541979 2.659586 2.656454 2.693123 2.611432 2.595081 2.602986 2.868640 2.678105 2.452543 2.463810 2.731757 2.940412 2.961123 2.833513 2.947393 2.836950 2.860278 2.817906 2.910186 3.062892 2.884787 2.908621 2.980334 2.963565 2.967118 2.915618 2.857849 2.878999 2.708228 2.825539 2.536206 2.737745 2.790055 2.757546 2.663127 2.760178 2.664471 2.968811 3.030887 2.662871 2.690289 2.663272 2.820287 2.999189 2.781608 2.804384 2.704200 2.813246 2.621224 2.935766 2.946611 3.036431 2.794422 2.916994 2.915288 2.842604 2.849839 3.132941 3.493444 3.296393 3.359099 2.939617 4.746062 4.904026 4.959471 5.223070 11.491737 11.505387 11.472211 25.501745 57.409404 57.405660 57.407957 57.413542 57.413372 57.413286 57.406018 57.401845 57.386338 57.385697 57.383280 57.401013 57.390242 57.391470 57.416666 57.401037 57.392716 57.397841 57.399785 57.385704 57.383171 80.072643 105.849256 105.848116 105.846430 105.844147 431.525380 1.504239196300D+03 PT10895.400S 2018-01-17T03:13:57.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74222 1.22732 0.95384 1.02593 1.03635 0.21431 1.83319 1.83233 1.82921 0.16458 0.16456 0.16576 0.59447 0.60057 0.55408 0.11771 0.37410 0.26745 1.13232 0.85942 0.92575 0.97396 1.19279 1.01257 1.24591 0.45954 0.26121 0.48027 1.13233 0.85940 0.92747 0.97379 1.13615 1.28921 1.02220 0.40083 0.51369 0.27450 1.13249 0.85920 0.94776 1.01028 1.04387 1.18402 1.18050 0.33508 0.47770 0.45728 1.13242 0.85927 0.97042 0.83814 1.31588 1.06178 1.04257 0.42693 0.28306 0.28969 1.15917 0.83110 0.82272 0.75904 0.97365 1.05898 1.07823 0.12813 0.32121 0.34319 1.17417 0.81392 0.69263 0.87698 0.88802 0.87328 0.93564 0.15907 0.11234 0.29465 1.17433 0.81366 0.75066 0.39696 0.90354 0.86056 0.84279 -0.12410 0.07748 -0.04513 1.17432 0.81369 0.74889 0.38929 0.93156 0.83519 0.84386 -0.09295 0.07651 -0.03351 1.17430 0.81368 0.75197 0.45043 0.91862 0.85766 0.85563 -0.05154 0.02477 0.02679 1.17433 0.81365 0.75523 0.43455 0.90713 0.86461 0.84908 -0.03849 0.02388 0.02811 1.17425 0.81391 0.74120 0.60905 0.91513 0.88373 0.86324 0.17086 0.22832 0.25160 1.17433 0.81396 0.74970 0.57271 0.92764 0.85931 0.85224 0.08234 0.13330 0.24019 1.17432 0.81394 0.74738 0.56226 0.92057 0.86625 0.85285 0.05597 0.21986 0.20863 1.17431 0.81398 0.74810 0.55025 0.92187 0.86418 0.85742 0.10937 0.17892 0.21097 1.17438 0.81401 0.76487 0.30176 0.83093 0.86663 0.87908 -0.08275 -0.05122 -0.02726 1.17447 0.81409 0.74908 0.52535 0.95657 0.66521 0.91490 0.12460 0.00398 0.02616 1.17448 0.81407 0.74941 0.53398 0.82283 0.91657 0.79542 0.09423 0.05073 0.03439 1.17431 0.81402 0.74790 0.56985 0.95498 0.84193 0.84453 0.11015 0.13808 0.17961 1.17437 0.81412 0.75388 0.52139 0.93779 0.84736 0.83836 0.16011 0.09027 0.11258 1.17439 0.81409 0.75516 0.52356 0.91630 0.85835 0.84350 0.01930 0.18326 0.14915 1.17422 0.81428 0.72900 0.67583 0.92265 0.92743 0.87501 0.22005 0.20993 0.13969 1.17421 0.81428 0.72729 0.68249 0.90693 0.91844 0.90635 0.19100 0.18475 0.18186 1.17422 0.81428 0.72824 0.68030 0.92472 0.89876 0.90303 0.22031 0.17635 0.18029 1.17420 0.81426 0.72637 0.69125 0.93937 0.88005 0.91675 0.23668 0.12107 0.18952 1.17451 0.81415 0.79500 0.21756 0.87210 0.83012 0.80110 0.08210 0.08508 0.10376 1.17415 0.81428 0.72495 0.72012 0.90607 0.91799 0.93309 0.20048 0.20434 0.22595 0.49412 0.17947 0.51431 0.21528 0.51418 0.20444 0.51898 0.23293 0.52004 0.22984 0.51136 0.25499 0.50824 0.23439 0.50297 0.18720 0.51864 0.24889 0.51915 0.25048 0.51288 0.27902 0.51209 0.25098 0.51108 0.27027 0.51293 0.27766 0.50958 0.21918 0.51174 0.27398 0.51485 0.26404 0.51315 0.27424 0.50919 0.25750 0.51267 0.27608 0.50785 0.24874 0.51243 0.23300 0.49794 0.19319 0.50788 0.25041 0.50370 0.23168 0.50781 0.25007 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 P O O O O N 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 1.302021 -0.543745 -0.529582 -0.628163 -0.220139 -0.475432 -0.820694 0.349249 0.313152 0.177699 0.187902 -0.651280 -0.405720 -0.422021 -0.429371 0.529580 0.045584 0.013882 -0.375357 -0.250222 -0.237064 -0.688078 -0.687599 -0.700504 -0.689511 0.224531 -0.821433 0.326411 0.270410 0.281373 0.248093 0.250125 0.233650 0.257373 0.309835 0.232475 0.230365 0.208104 0.236931 0.218649 0.209414 0.271242 0.214281 0.221110 0.212603 0.233314 0.211251 0.243410 0.254573 0.308869 0.241714 0.264625 0.242114 0.00000 -14.04784 -10.01291 -9.96630 -9.95923 -9.95819 -9.94454 -9.92484 -9.92217 -9.91874 -9.91471 -9.91199 -9.91129 -9.91025 -9.90994 -9.90966 -9.90897 -9.90849 -9.90315 -9.89331 -9.89120 -9.88888 -9.88241 -6.45633 -4.67332 -4.67302 -4.67067 -0.95545 -0.95439 -0.91789 -0.86820 -0.86760 -0.81791 -0.77142 -0.73868 -0.71812 -0.70562 -0.70411 -0.68342 -0.67973 -0.64667 -0.64490 -0.62868 -0.62202 -0.58796 -0.57949 -0.56312 -0.53538 -0.53125 -0.52570 -0.51387 -0.50059 -0.48539 -0.47043 -0.46292 -0.44314 -0.43204 -0.42900 -0.41578 -0.41208 -0.40659 -0.40179 -0.39715 -0.39549 -0.39079 -0.38783 -0.38482 -0.37831 -0.37264 -0.36865 -0.36473 -0.35690 -0.35090 -0.34926 -0.34802 -0.34400 -0.34154 -0.33840 -0.33488 -0.32763 -0.32257 -0.31860 -0.31699 -0.31427 -0.31016 -0.30292 -0.29953 -0.28692 -0.27972 -0.27640 -0.25582 -0.24553 -0.23756 -0.23583 -0.23414 -0.22690 -0.21981 -0.20800 -0.18691 -0.07082 -0.06094 -0.03676 -0.03091 -0.02042 0.00514 0.01345 0.03495 0.03986 0.05670 0.07646 0.08189 0.08881 0.09241 0.09775 0.09908 0.10175 0.10669 0.11168 0.11594 0.12087 0.12278 0.12712 0.12871 0.13046 0.13334 0.14100 0.14547 0.14825 0.15369 0.15639 0.15989 0.16386 0.16705 0.16821 0.17209 0.17441 0.17894 0.17959 0.18444 0.18544 0.18880 0.19153 0.19528 0.19841 0.20166 0.20895 0.21607 0.22062 0.22530 0.22923 0.23968 0.24246 0.24774 0.25487 0.25989 0.26105 0.26527 0.27034 0.27405 0.27677 0.27905 0.28508 0.28832 0.29145 0.29871 0.30222 0.30656 0.31485 0.31677 0.32017 0.32458 0.33136 0.33544 0.34067 0.34277 0.34903 0.35429 0.35566 0.35872 0.36033 0.36860 0.37206 0.37446 0.38075 0.38390 0.38849 0.39288 0.39790 0.40001 0.40533 0.41494 0.41838 0.42095 0.42238 0.43086 0.43568 0.43695 0.44689 0.45202 0.45355 0.45974 0.47712 0.48788 0.49616 0.49909 0.52036 0.52249 0.52804 0.53632 0.54346 0.55743 0.57126 0.57535 0.58448 0.59351 0.60361 0.60827 0.61124 0.62625 0.63948 0.64705 0.65391 0.66818 0.67550 0.69279 0.69858 0.72324 0.72759 0.73580 0.75501 0.76515 0.78756 0.79219 0.79676 0.80766 0.82257 0.83004 0.84105 0.84595 0.85290 0.87334 0.87907 0.89979 0.91849 0.93138 0.93632 0.94283 0.95605 0.95717 0.96839 0.97469 0.98175 0.98903 0.99849 1.00055 1.01724 1.03162 1.03944 1.04036 1.04460 1.05355 1.06427 1.07297 1.08360 1.08749 1.09330 1.09733 1.11466 1.13130 1.13517 1.14686 1.16232 1.17276 1.18134 1.19768 1.20787 1.21796 1.23009 1.25111 1.25580 1.26870 1.28323 1.30010 1.31258 1.31674 1.32485 1.39264 1.41638 1.43592 1.46832 1.47524 1.55396 1.59916 1.67653 1.74060 4.73111 4.78161 4.82164 6.32193 22.29476 22.40777 22.45119 22.46948 22.47878 22.53642 22.58071 22.59435 22.60537 22.61924 22.62474 22.63286 22.63577 22.64652 22.65960 22.68060 22.71788 22.73901 22.74683 22.79026 22.81969 31.48884 41.47214 41.49649 41.53951 41.54791 166.69508 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 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5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74231 1.22721 0.95551 1.02492 1.04619 0.30354 1.83016 1.83068 1.82702 0.16473 0.16527 0.16640 0.56985 0.57078 0.51992 0.13342 0.37791 0.28765 1.13245 0.85936 0.93502 0.97558 1.15942 1.00521 1.22881 0.47107 0.28607 0.49001 1.13247 0.85934 0.93771 0.97203 1.11868 1.28021 0.98702 0.40776 0.51471 0.31580 1.13270 0.85908 0.96089 1.01881 0.96706 1.18293 1.16545 0.36061 0.50368 0.48101 1.13252 0.85920 0.97349 0.86294 1.30468 1.05124 1.02177 0.43575 0.29000 0.32523 1.15915 0.83111 0.82442 0.74794 0.97724 1.04270 1.09815 0.10513 0.28916 0.37277 1.17424 0.81391 0.69552 0.88831 0.88276 0.84692 0.93950 0.19748 0.11498 0.28554 1.17435 0.81370 0.74996 0.42199 0.89394 0.87117 0.82927 -0.12319 0.02066 -0.00858 1.17435 0.81373 0.74827 0.42556 0.92569 0.83837 0.82985 -0.08811 0.03328 -0.00578 1.17432 0.81372 0.75160 0.46556 0.91356 0.86777 0.83666 -0.06356 -0.01775 0.07191 1.17435 0.81369 0.75388 0.46433 0.90298 0.87614 0.82889 -0.04789 0.00081 0.06458 1.17428 0.81393 0.74051 0.62358 0.90762 0.89470 0.84446 0.17067 0.22952 0.25352 1.17436 0.81398 0.74982 0.58579 0.91911 0.87497 0.82680 0.08196 0.14256 0.24122 1.17435 0.81398 0.74776 0.57045 0.91123 0.88056 0.82782 0.04339 0.21234 0.21321 1.17435 0.81402 0.74882 0.55569 0.91624 0.87166 0.83241 0.10316 0.16629 0.21934 1.17439 0.81405 0.76430 0.30934 0.83196 0.87586 0.86068 -0.09783 -0.09182 0.02576 1.17453 0.81411 0.75105 0.52630 0.95420 0.65385 0.90476 0.11947 0.01553 0.03082 1.17453 0.81409 0.75077 0.53653 0.79948 0.90111 0.81184 0.09854 0.05043 0.03823 1.17435 0.81404 0.74970 0.57225 0.95428 0.84834 0.82096 0.12128 0.13124 0.19465 1.17441 0.81415 0.75434 0.53083 0.93300 0.85468 0.81476 0.15825 0.06482 0.14658 1.17443 0.81412 0.75557 0.53024 0.91018 0.87071 0.81807 0.01198 0.17141 0.17322 1.17425 0.81432 0.72842 0.68019 0.92528 0.92139 0.86611 0.22406 0.20426 0.12751 1.17425 0.81432 0.72791 0.68283 0.89874 0.90845 0.90717 0.18145 0.18139 0.18984 1.17425 0.81432 0.72799 0.68147 0.92204 0.88857 0.90187 0.21055 0.16569 0.18121 1.17424 0.81432 0.72730 0.68724 0.92640 0.88140 0.90881 0.20771 0.14037 0.19118 1.17457 0.81419 0.79344 0.24737 0.85676 0.83417 0.77793 0.09815 0.07673 0.11972 1.17419 0.81430 0.72460 0.72679 0.90822 0.90538 0.92511 0.21064 0.19765 0.21480 0.49871 0.16921 0.51055 0.22036 0.51120 0.20002 0.51560 0.24180 0.51582 0.24073 0.51555 0.26101 0.51283 0.24519 0.50505 0.18515 0.51538 0.25411 0.51576 0.25744 0.50768 0.28608 0.50934 0.25162 0.50864 0.27697 0.50787 0.28604 0.50800 0.23356 0.50931 0.28337 0.51051 0.26791 0.50787 0.28434 0.50800 0.26504 0.50770 0.28910 0.50757 0.26925 0.50992 0.23885 0.49793 0.18848 0.50513 0.25820 0.50493 0.22581 0.50515 0.25823 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 P O O O O N 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 1.256522 -0.543003 -0.525713 -0.632214 -0.256826 -0.447766 -0.839175 0.356727 0.304793 0.186221 0.168250 -0.652795 -0.410569 -0.395105 -0.401979 0.533308 0.055374 0.024429 -0.381093 -0.245818 -0.229918 -0.665778 -0.666349 -0.667961 -0.658975 0.206982 -0.801686 0.332072 0.269088 0.288781 0.242600 0.243447 0.223433 0.241979 0.309804 0.230509 0.226797 0.206244 0.239042 0.214397 0.206095 0.258441 0.207317 0.221578 0.207784 0.226962 0.203198 0.223181 0.251226 0.313586 0.236676 0.269262 0.236619 0.00000 1.13781454e-01 -1.23339750e+00 -2.54943510e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2892 -3.1350 -0.6480 3.2143 -171.9744 -153.8710 -163.8070 -21.4849 -19.6474 4.3826 -8.7569 9.3464 -0.5895 -21.4849 -19.6474 4.3826 -21.3536 42.7499 15.1412 -28.4630 -31.4373 -33.6595 -13.7134 14.8640 19.9033 6.9988 -8032.2689 -5030.3132 -2049.4433 -715.8556 -307.7553 -40.6418 -265.3283 117.4734 -493.9614 -2270.8893 -1727.0592 -1173.6005 -258.9629 -17.1845 7.4928 0 -1511.1839631 5.803E-9 3.853E-5 -6.5105663,6.9488486,-0.4382823,-15.9734667,-14.6073287,3.2583385 C01 [X(C21H26N1O4P1)] 0.1137815 -1.2333975 -0.2549435 @ 0.000224530 0.000058882 0.000100227 0.000047268 -0.000049125 -0.000002090 0.000038190 0.000099071 -0.000013961 -0.000210438 -0.000068148 -0.000059479 -0.000012772 -0.000053144 0.000039487 0.000065057 -0.000014441 0.000053526 0.000028923 0.000005856 0.000048196 -0.000051919 -0.000039547 -0.000027001 -0.000009210 -0.000035115 -0.000041828 0.000015277 0.000020450 0.000018476 0.000005388 0.000019078 0.000016892 0.000049128 -0.000005439 -0.000003729 -0.000014918 0.000021587 0.000011090 0.000024132 -0.000005040 -0.000000596 -0.000012254 -0.000004113 0.000005609 -0.000061441 0.000022427 0.000009871 -0.000056443 0.000097561 0.000012552 -0.000042141 -0.000076737 -0.000050732 -0.000029832 -0.000007124 -0.000001120 0.000020082 -0.000016266 -0.000005562 0.000011611 -0.000007618 -0.000008857 0.000002305 -0.000035196 0.000016263 -0.000003447 0.000003390 -0.000046786 -0.000046966 0.000017363 0.000017487 -0.000011806 0.000005444 -0.000017123 0.000003004 0.000082063 -0.000137577 -0.000048629 -0.000014421 0.000048345 -0.000000698 0.000018873 -0.000016756 -0.000012464 0.000009948 0.000006770 0.000009534 -0.000000048 -0.000007761 -0.000006826 -0.000006296 -0.000003293 -0.000001851 -0.000007850 -0.000008747 0.000006622 -0.000040021 -0.000005257 -0.000001731 0.000004024 0.000001922 0.000016653 0.000000182 0.000000513 0.000004930 0.000005915 0.000004158 -0.000004415 -0.000005670 -0.000009165 0.000007744 0.000008102 -0.000018867 0.000007104 -0.000000424 0.000003417 -0.000000868 -0.000003963 -0.000002653 0.000001782 0.000015277 0.000016494 -0.000008046 0.000004064 0.000006679 0.000001993 -0.000009459 0.000005895 0.000009672 0.000010640 -0.000000188 0.000012398 -0.000015114 -0.000007261 -0.000003174 -0.000006519 0.000009854 0.000022240 0.000008173 0.000005236 0.000005682 -0.000004441 -0.000003377 -0.000000718 -0.000006851 0.000010366 -0.000016087 -0.000004560 0.000003958 0.000020101 0.000000020 -0.000004061 0.000001481 0.000004036 0.000011379 0.000006265 0.000000261 0.000019165 361.2027609999997 AuxInfo=1/0/N:22,23,24,25,27,21,20,15,13,19,14,12,17,18,26,16,11,10,9,8,7,6,5,4,2,3,1/E:(1,2,3,4)(13,14)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,27.4/rA:53P4OOO1O1NCC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;s8;s9s10;s8;s9;s10;s11;s6s12;s2;s3;s14s16;s13;s15s20;s17;s17;s18;s18;s5s6;s26;s7;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s6;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000242552 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H26NO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 361.2027609999997 0 1 AuxInfo=1/0/N:22,23,24,25,27,21,20,15,13,19,14,12,17,18,26,16,11,10,9,8,7,6,5,4,2,3,1/E:(1,2,3,4)(13,14)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,27.4/rA:53P4OOO1O1NCC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;s8;s9s10;s8;s9;s10;s11;s6s12;s2;s3;s14s16;s13;s15s20;s17;s17;s18;s18;s5s6;s26;s7;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s6;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3587.inp" -scrdir="/scratch/" chk=000242552-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 000242552 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 31 16 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000465 0.000080 0.099466 0.023750 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.493418e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2718.4497148161 330 764 330 103 103 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 C21H26NO4P 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 0 361.2027609999997 AuxInfo=1/0/N:22,23,24,25,27,21,20,15,13,19,14,12,17,18,26,16,11,10,9,8,7,6,5,4,2,3,1/E:(1,2,3,4)(13,14)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,27.4/rA:53P4OOO1O1NCC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;s8;s9s10;s8;s9;s10;s11;s6s12;s2;s3;s14s16;s13;s15s20;s17;s17;s18;s18;s5s6;s26;s7;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s6;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1940920 0.1388425 0.0995427 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= 23871 NPrTT= 119960 LenC2= 20246 LenP2D= 60413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 2.35D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 316 317 317 317 317 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1510.42470900415 -1510.10649728385 0.318211720306 -1510.67233719302 -0.565839909176 -1509.28446377990 1.387873413122 -1511.10494945247 -1.820485672568 -1511.11569452863 -0.010745076162 -1511.17389635032 -0.058201821692 -1511.18314886458 -0.009252514261 -1511.18371686630 -0.000568001715 -1511.18376653403 -0.000049667729 -1511.18377404699 -0.000007512959 -1511.18391581734 -0.000141770357 -1511.18393075773 -0.000014940387 -1511.18392464235 0.000006115380 -1511.18393124401 -0.000006601660 -1511.18393151650 -0.000000272486 -1511.18393151987 -0.000000003376 -1511.18393152022 -0.000000000351 -1511.18393152028 -0.000000000059 -1511.18393152029 -0.000000000003 -1511.18393152 20 1.504239319794e+03 -8.975193840878e+03 3.241320874748e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349864 IEndB= 349864 NGot= 939524096 MDV= 939300103 LenX= 939300103 LenY= 939190762 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= 939523232 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= 740000000 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= 2.34D-14 1.00D-09 XBig12= 9.15D+02 2.19D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 1.94D+02 2.28D+00. 159 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 7.94D-01 6.96D-02. 159 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 3.86D-04 1.17D-03. 104 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 6.77D-08 2.48D-05. 13 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 4.76D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 2.91D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 755 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.566 -39.305 299.453 -21.668 -21.130 191.109 714.849 -49.718 539.853 -78.631 -81.994 331.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11614.800S 2018-01-17T04:02:41.000+01:00 -76.48571 -18.78539 -18.77996 -18.74236 -18.73727 -14.04785 -10.01292 -9.96629 -9.95923 -9.95820 -9.94454 -9.92484 -9.92217 -9.91874 -9.91471 -9.91198 -9.91129 -9.91025 -9.90993 -9.90966 -9.90897 -9.90848 -9.90314 -9.89330 -9.89120 -9.88888 -9.88242 -6.45633 -4.67333 -4.67303 -4.67068 -0.95545 -0.95439 -0.91789 -0.86821 -0.86761 -0.81791 -0.77142 -0.73867 -0.71812 -0.70562 -0.70411 -0.68342 -0.67973 -0.64667 -0.64489 -0.62868 -0.62202 -0.58796 -0.57949 -0.56312 -0.53538 -0.53125 -0.52569 -0.51387 -0.50059 -0.48539 -0.47043 -0.46292 -0.44314 -0.43203 -0.42900 -0.41578 -0.41208 -0.40659 -0.40179 -0.39715 -0.39549 -0.39079 -0.38783 -0.38481 -0.37831 -0.37264 -0.36865 -0.36473 -0.35690 -0.35090 -0.34926 -0.34802 -0.34400 -0.34154 -0.33840 -0.33488 -0.32763 -0.32258 -0.31860 -0.31699 -0.31427 -0.31016 -0.30292 -0.29953 -0.28692 -0.27972 -0.27640 -0.25581 -0.24553 -0.23757 -0.23583 -0.23414 -0.22690 -0.21981 -0.20799 -0.18691 -0.07082 -0.06094 -0.03676 -0.03091 -0.02043 0.00514 0.01345 0.03493 0.03987 0.05671 0.07646 0.08188 0.08882 0.09241 0.09775 0.09908 0.10175 0.10670 0.11167 0.11594 0.12087 0.12278 0.12713 0.12871 0.13046 0.13334 0.14101 0.14547 0.14825 0.15371 0.15640 0.15990 0.16389 0.16706 0.16822 0.17210 0.17440 0.17895 0.17961 0.18445 0.18545 0.18881 0.19154 0.19528 0.19842 0.20166 0.20895 0.21608 0.22063 0.22531 0.22924 0.23971 0.24249 0.24774 0.25489 0.25991 0.26106 0.26529 0.27035 0.27404 0.27678 0.27905 0.28511 0.28833 0.29147 0.29872 0.30223 0.30655 0.31486 0.31676 0.32019 0.32459 0.33137 0.33546 0.34068 0.34276 0.34902 0.35429 0.35567 0.35874 0.36033 0.36862 0.37208 0.37448 0.38075 0.38390 0.38852 0.39290 0.39792 0.40001 0.40535 0.41495 0.41834 0.42092 0.42239 0.43086 0.43567 0.43695 0.44691 0.45202 0.45362 0.45973 0.47711 0.48786 0.49615 0.49909 0.52038 0.52243 0.52805 0.53634 0.54343 0.55744 0.57125 0.57529 0.58449 0.59346 0.60361 0.60828 0.61124 0.62628 0.63949 0.64705 0.65390 0.66820 0.67548 0.69279 0.69858 0.72326 0.72759 0.73581 0.75503 0.76514 0.78754 0.79215 0.79676 0.80764 0.82257 0.83006 0.84106 0.84592 0.85290 0.87334 0.87906 0.89980 0.91849 0.93137 0.93632 0.94281 0.95604 0.95717 0.96841 0.97470 0.98175 0.98903 0.99850 1.00056 1.01725 1.03162 1.03945 1.04036 1.04460 1.05355 1.06428 1.07296 1.08360 1.08749 1.09330 1.09732 1.11469 1.13130 1.13518 1.14686 1.16238 1.17277 1.18133 1.19767 1.20788 1.21796 1.23008 1.25114 1.25582 1.26873 1.28324 1.30012 1.31260 1.31675 1.32486 1.39270 1.41636 1.43595 1.46834 1.47526 1.55396 1.59918 1.67654 1.74058 4.73109 4.78158 4.82164 6.32192 22.29476 22.40777 22.45119 22.46948 22.47878 22.53643 22.58072 22.59436 22.60536 22.61923 22.62474 22.63287 22.63578 22.64652 22.65961 22.68061 22.71788 22.73902 22.74684 22.79026 22.81969 31.48884 41.47213 41.49648 41.53951 41.54790 166.69507 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 P O O O O N 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 1.256460 -0.543026 -0.525777 -0.632039 -0.256865 -0.447936 -0.839404 0.356860 0.304962 0.186385 0.168074 -0.652961 -0.410459 -0.395195 -0.401975 0.533489 0.055392 0.024324 -0.380868 -0.245846 -0.229920 -0.665801 -0.666124 -0.667958 -0.658923 0.207025 -0.801653 0.332109 0.268937 0.288751 0.242635 0.243483 0.223419 0.242020 0.309730 0.230509 0.226799 0.206256 0.239057 0.214376 0.206049 0.258369 0.207266 0.221565 0.207769 0.226946 0.203194 0.223175 0.251218 0.313598 0.236666 0.269255 0.236611 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 P O O O O N C C C C C C C C C C C C C C C C C C C C C 1.256460 -0.543026 -0.525777 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -77.4336 12.5446 23.5474 25.6464 33.2678 39.4398 50.5745 55.2736 59.6482 71.5148 99.3894 105.9530 115.5137 137.2108 148.5731 152.4439 179.0291 179.5328 192.8569 194.0461 217.1169 229.0184 229.4835 238.4476 247.8721 272.5991 324.8877 339.1229 340.7570 350.9493 358.3011 388.9108 401.2211 415.9783 418.3815 442.3679 447.0169 460.3465 481.0919 517.0615 522.6350 546.6349 574.4623 582.1432 601.8882 625.5381 636.7570 651.7972 665.1355 680.8359 706.6761 734.6185 751.7680 774.9321 793.4939 800.4234 824.4335 835.2200 856.1321 863.9149 885.8284 895.4552 904.6839 908.2666 913.9513 924.6382 925.8123 935.4754 935.7770 954.8467 957.2988 987.9698 989.0399 991.2331 1002.9375 1017.1862 1028.5230 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