Gaussian 09 GINC-KIMIK2028 CBGUSER 000230066 EM64L-G09RevD.01 4-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 380.2743999999997 0 1 AuxInfo=1/0/N:29,30,24,25,26,27,18,19,20,21,17,22,23,28,14,15,10,11,9,13,12,16,5,8,3,4,7,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,27.2,28.2/rA:52OON2N2NN2N2NC3C3C3C3C3C3C3C3CC3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s10;s4s6s9;s5s7s9;s10;s11;s6s7s8;s5;s14;s14;s15;s15;s8;s1s17;s18;s19;s20;s21;s2s22;s24s25;s26s27;s5;s17;s17;s18;s19;s8;s20;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s29;s30;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31937.inp" -scrdir="/scratch/" chk=000230066.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 000230066 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 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 14 14 15 15 17 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 23 51 28 52 9 10 11 12 13 17 31 12 16 13 16 16 22 36 12 13 11 14 15 18 19 20 21 23 32 33 24 34 25 35 26 37 27 38 28 39 40 41 42 29 43 29 44 30 45 30 46 47 48 49 50 1.4263 1.0005 1.4275 0.9868 1.3755 1.3293 1.3305 1.4012 1.3683 1.481 1.0225 1.3672 1.3819 1.3679 1.3965 1.3792 1.4771 1.021 1.4417 1.4585 1.4667 1.4817 1.4829 1.4038 1.4031 1.4041 1.404 1.5434 1.1114 1.1201 1.3968 1.0893 1.3976 1.0891 1.3966 1.0902 1.3975 1.0914 1.5404 1.1129 1.1268 1.1054 1.1068 1.3992 1.0891 1.3984 1.0889 1.3993 1.0889 1.3983 1.089 1.1051 1.1081 1.0885 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 28 9 11 13 13 17 12 13 16 16 22 3 3 12 3 3 11 4 4 10 4 4 6 5 5 7 10 10 18 11 11 20 6 6 7 5 5 5 23 23 32 14 14 24 14 14 25 15 15 26 15 15 27 8 8 8 28 28 39 1 1 1 17 17 41 18 18 29 19 19 29 20 20 30 21 21 30 2 2 2 22 22 47 24 24 25 26 26 27 1 2 3 4 5 5 5 6 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 51 52 10 12 17 31 31 16 16 22 36 36 12 13 13 11 14 14 10 15 15 6 9 9 7 9 9 18 19 19 20 21 21 7 8 8 23 32 33 32 33 33 24 34 34 25 35 35 26 37 37 27 38 38 28 39 40 39 40 40 17 41 42 41 42 42 29 43 43 29 44 44 30 45 45 30 46 46 22 47 48 47 48 48 25 49 49 27 50 50 110.3304 110.4339 118.0861 118.4362 123.128 118.8251 117.9693 116.1887 117.6711 122.7433 118.1029 118.1824 122.1088 120.6156 117.2711 120.9022 117.4013 121.691 121.6777 116.7689 121.5534 118.7344 118.7853 122.4795 119.1318 120.6358 120.2308 119.8519 119.9785 120.1666 120.1906 119.7023 120.0952 126.0549 116.0155 117.9134 112.6501 108.0715 110.0148 110.9517 108.4499 106.5269 119.6931 120.0809 120.2258 119.7246 119.944 120.3301 119.7358 120.2004 120.0638 119.7651 119.8887 120.3402 112.5691 108.0339 110.1871 110.9132 108.6857 106.2655 110.6718 109.2866 102.8223 112.3606 111.6671 109.6016 120.2233 119.7941 119.9826 120.1902 119.8162 119.9934 120.1968 119.7979 120.0053 120.1522 119.7798 120.0663 110.8736 109.3386 102.7191 112.5528 111.4567 109.4435 120.0008 119.9761 120.0231 120.0467 119.9544 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 51 51 52 52 52 10 10 9 9 12 12 11 11 17 17 31 31 13 13 13 31 31 31 16 16 12 12 16 16 13 13 22 22 36 36 16 16 16 36 36 36 3 3 13 13 3 3 12 12 3 3 14 14 3 3 11 11 4 4 10 10 10 10 19 19 10 10 18 18 11 11 21 21 11 11 20 20 5 5 5 32 32 32 33 33 33 14 14 34 34 14 14 35 35 15 15 37 37 15 15 38 38 8 8 8 39 39 39 40 40 40 18 18 43 43 19 19 44 44 20 20 45 45 21 21 46 46 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 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 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 23 23 23 28 28 28 9 9 10 10 11 11 12 12 13 13 13 13 17 17 17 17 17 17 12 12 16 16 13 13 16 16 16 16 16 16 22 22 22 22 22 22 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 17 41 42 22 47 48 12 13 11 14 10 15 6 9 7 9 7 9 23 32 33 23 32 33 4 9 7 8 5 9 6 8 6 7 6 7 28 39 40 28 39 40 4 6 4 6 5 7 5 7 4 15 4 15 18 19 18 19 20 21 20 21 24 34 24 34 25 35 25 35 26 37 26 37 27 38 27 38 1 41 42 1 41 42 1 41 42 29 43 29 43 29 44 29 44 30 45 30 45 30 46 30 46 2 47 48 2 47 48 2 47 48 25 49 25 49 24 49 24 49 27 50 27 50 26 50 26 50 56.6063 -67.6448 175.9855 57.8664 -66.8036 177.0371 0.0701 -179.1327 -0.4941 178.6631 -0.581 179.3496 -179.5294 0.1532 2.1985 -178.2539 178.9268 -1.5256 65.6593 -171.4027 -55.4698 -111.0953 11.8427 127.7756 179.3907 -0.2795 2.9559 -175.5407 -177.9394 2.5111 -4.1234 174.3476 -175.3963 5.9791 -6.8892 174.4862 82.8696 -154.321 -38.6284 -85.6289 37.1805 152.8731 0.116 179.7861 179.3442 -0.9858 -0.4959 179.0468 -179.7362 -0.1936 0.7873 -179.1399 -178.3333 1.7394 -119.352 60.0208 59.7981 -120.829 -128.9592 49.7865 50.9715 -130.2828 179.7189 -0.4755 0.3472 -179.8472 -179.8145 -0.2246 -0.4437 179.1463 179.545 -0.4358 0.8042 -179.1765 -179.8277 -0.7095 -1.0807 178.0374 -111.8058 10.6695 134.295 126.8819 -110.6429 12.9826 10.2117 132.687 -103.6875 -0.0377 179.9554 -179.843 0.1501 0.2311 -179.9073 -179.3573 0.5044 -0.0572 -179.9936 179.9235 -0.0129 0.611 -179.8708 -178.5031 1.0151 -96.531 26.2974 149.6992 142.2896 -94.8821 28.5198 25.8175 148.6458 -87.9524 -0.1743 179.9197 179.8326 -0.0734 0.077 179.983 -179.7844 0.1215 -0.4123 179.8737 179.5239 -0.1901 0.1337 179.8475 -179.3831 0.3307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 312 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 52 52 52 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= 25200 NPrTT= 129982 LenC2= 19986 LenP2D= 60414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 5.10D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00497 0.00645 0.00791 0.00927 0.01004 0.01191 0.01279 0.01365 0.01432 0.01515 0.01596 0.01644 0.01710 0.01727 0.01849 0.01875 0.01926 0.02007 0.02035 0.02050 0.02072 0.02079 0.02085 0.02087 0.02104 0.02104 0.02105 0.02105 0.02111 0.02112 0.02115 0.02117 0.02118 0.02119 0.02222 0.02296 0.03108 0.03719 0.04161 0.04347 0.04904 0.05318 0.05510 0.05651 0.05826 0.06026 0.06501 0.09472 0.09837 0.10692 0.11399 0.11737 0.13218 0.13626 0.15016 0.15206 0.15736 0.15971 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16155 0.19065 0.21198 0.21731 0.21995 0.21998 0.21999 0.22000 0.23330 0.23448 0.23495 0.24433 0.24680 0.24868 0.24899 0.24935 0.24950 0.24968 0.24983 0.25081 0.25288 0.26041 0.27525 0.28614 0.30705 0.30863 0.31520 0.32164 0.32333 0.32420 0.32776 0.32935 0.33087 0.33250 0.34097 0.34280 0.34531 0.34637 0.34753 0.34838 0.34878 0.34910 0.34919 0.34927 0.34933 0.34941 0.34959 0.34986 0.35643 0.36821 0.38275 0.40005 0.41513 0.41579 0.41650 0.41721 0.42716 0.43322 0.43834 0.44181 0.44676 0.44925 0.45212 0.45441 0.45552 0.45760 0.45882 0.45945 0.46109 0.46443 0.47302 0.47517 0.48330 0.48990 0.50578 0.51236 0.53194 0.56576 0.57547 0.63868 1.93614 2.03745 RFO step: Lambda=-6.17636226D-07. 1 2 3 0.00193200 0.00000198 0.00000000 0.00000142 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 A48 A49 A50 A51 A52 A53 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2.10438 2.06644 2.11225 2.02446 1.85531 1.91708 1.90101 1.88162 1.87970 1.93423 1.95459 1.85718 1.89837 1.92938 1.88960 2.10053 2.08743 2.09522 2.09671 2.09105 2.09543 2.09997 2.08757 2.09564 2.09686 2.09046 2.09583 1.94913 1.93196 1.87463 1.91697 1.89532 1.89422 2.08698 2.09788 2.09832 2.08810 2.09691 2.09814 1.18909 -0.93421 -2.99575 0.61658 -1.52518 2.69284 -0.05479 -3.10612 -0.08913 3.00144 -0.08556 3.00682 3.13545 -0.05690 -0.05132 3.04217 -3.09937 -0.00588 1.27871 -2.85992 -0.82948 -1.96268 0.18188 2.21231 3.08185 -0.00698 0.03611 -3.10783 3.12230 0.02907 -0.04820 3.09575 2.79142 -0.35228 -0.04015 3.09934 1.25383 -2.91354 -0.88463 -2.21352 -0.09770 1.93121 0.13344 -3.06058 -3.09660 -0.00744 -0.04249 3.05182 -3.09850 -0.00419 0.16477 -2.92307 -2.92083 0.27451 -2.38605 0.69108 0.70113 -2.50492 -2.48905 0.58277 0.60203 -2.60934 3.08850 -0.04073 0.01085 -3.11838 -3.09872 0.04534 -0.01989 3.12416 3.08710 -0.03813 0.01535 -3.10987 -3.10300 0.02262 -0.02894 3.09668 -2.65857 -0.50259 1.56985 1.50617 -2.62104 -0.54859 -0.53975 1.61623 -2.59451 0.00455 -3.13336 3.13381 -0.00410 0.01353 -3.12892 -3.13056 0.01017 0.00745 -3.13036 3.13278 -0.00503 0.01971 -3.12993 -3.10548 0.02806 -1.29484 0.85546 2.92441 2.89714 -1.23575 0.83320 0.86220 3.01250 -1.20174 -0.01112 3.13488 3.12677 -0.01042 0.00212 3.13931 -3.13861 -0.00143 -0.01694 3.13310 3.12084 -0.01230 0.00341 3.13654 -3.13011 0.00303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000035 0.008779 0.001932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.059276e-06 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 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 14 14 15 15 17 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 23 51 28 52 9 10 11 12 13 17 31 12 16 13 16 16 22 36 12 13 11 14 15 18 19 20 21 23 32 33 24 34 25 35 26 37 27 38 28 39 40 41 42 29 43 29 44 30 45 30 46 47 48 49 50 1.4511 1.012 1.4588 1.0471 1.3635 1.3613 1.3598 1.3797 1.3584 1.4746 1.0257 1.3755 1.3618 1.3591 1.3915 1.3788 1.4805 1.0221 1.4395 1.4573 1.463 1.4896 1.4927 1.4215 1.4208 1.4216 1.4213 1.5663 1.1026 1.106 1.4106 1.0947 1.4107 1.095 1.4106 1.0942 1.4098 1.0943 1.5479 1.1049 1.1095 1.111 1.1028 1.4148 1.0955 1.4148 1.0957 1.4147 1.0955 1.4152 1.0955 1.1097 1.1057 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 23 28 9 11 13 13 17 12 13 16 16 22 3 3 12 3 3 11 4 4 10 4 4 6 5 5 7 10 10 18 11 11 20 6 6 7 5 5 5 23 23 32 14 14 24 14 14 25 15 15 26 15 15 27 8 8 8 28 28 39 1 1 1 17 17 41 18 18 29 19 19 29 20 20 30 21 21 30 2 2 2 22 22 47 24 24 25 26 26 27 1 2 3 4 5 5 5 6 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 51 52 10 12 17 31 31 16 16 22 36 36 12 13 13 11 14 14 10 15 15 6 9 9 7 9 9 18 19 19 20 21 21 7 8 8 23 32 33 32 33 33 24 34 34 25 35 35 26 37 37 27 38 38 28 39 40 39 40 40 17 41 42 41 42 42 29 43 43 29 44 44 30 45 45 30 46 46 22 47 48 47 48 48 25 49 49 27 50 50 106.9994 106.0113 118.5235 118.9521 123.9663 114.4177 121.3933 115.6998 118.0891 126.4167 112.7787 118.4714 122.7292 119.5976 117.4788 119.0694 115.9263 124.9343 121.421 114.7787 123.738 119.1544 118.4933 122.2826 121.282 119.0509 119.6146 121.433 119.6408 118.826 122.1049 118.8322 118.9451 126.789 116.2139 116.9968 113.6033 107.8508 109.2085 110.5479 108.1115 107.3361 120.4378 119.88 119.6785 120.6671 118.8277 120.505 120.3622 120.1408 119.4906 120.5712 118.3997 121.0226 115.9901 106.3083 109.8271 108.926 107.8098 107.7018 110.7972 111.9883 106.404 108.7753 110.569 108.2685 120.3511 119.6013 120.0472 120.1319 119.8084 120.0597 120.3192 119.6088 120.0717 120.1406 119.7747 120.0831 111.6818 110.6888 107.4148 109.8398 108.5861 108.5253 119.5761 120.1988 120.2246 119.6401 120.1435 120.2145 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 51 51 51 52 52 52 10 10 9 9 12 12 11 11 17 17 31 31 13 13 13 31 31 31 16 16 12 12 16 16 13 13 22 22 36 36 16 16 16 36 36 36 3 3 13 13 3 3 12 12 3 3 14 14 3 3 11 11 4 4 10 10 10 10 19 19 10 10 18 18 11 11 21 21 11 11 20 20 5 5 5 32 32 32 33 33 33 14 14 34 34 14 14 35 35 15 15 37 37 15 15 38 38 8 8 8 39 39 39 40 40 40 18 18 43 43 19 19 44 44 20 20 45 45 21 21 46 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 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 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 23 23 23 28 28 28 9 9 10 10 11 11 12 12 13 13 13 13 17 17 17 17 17 17 12 12 16 16 13 13 16 16 16 16 16 16 22 22 22 22 22 22 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 17 41 42 22 47 48 12 13 11 14 10 15 6 9 7 9 7 9 23 32 33 23 32 33 4 9 7 8 5 9 6 8 6 7 6 7 28 39 40 28 39 40 4 6 4 6 5 7 5 7 4 15 4 15 18 19 18 19 20 21 20 21 24 34 24 34 25 35 25 35 26 37 26 37 27 38 27 38 1 41 42 1 41 42 1 41 42 29 43 29 43 29 44 29 44 30 45 30 45 30 46 30 46 2 47 48 2 47 48 2 47 48 25 49 25 49 24 49 24 49 27 50 27 50 26 50 26 68.2841 -53.3614 -171.4786 35.2086 -87.5127 154.1674 -3.1523 -177.954 -5.0993 172.0095 -4.9018 172.33 179.7019 -3.2654 -3.0501 174.3049 -177.6803 -0.3253 73.2387 -163.8646 -47.5242 -112.4905 10.4063 126.7467 176.5456 -0.3696 2.0871 -178.1056 178.9739 1.6335 -2.7784 177.4156 159.935 -20.2382 -2.297 177.5298 71.9545 -166.8069 -50.5585 -126.7129 -5.4744 110.7741 7.6582 -175.4071 -177.4363 -0.5016 -2.4933 174.9066 -177.565 -0.1651 9.4403 -167.5371 -167.3877 15.6349 -136.7552 39.5602 40.1623 -143.5223 -142.6536 33.3567 34.5056 -149.4841 176.9646 -2.3337 0.62 -178.6783 -177.5494 2.5913 -1.1379 179.0028 176.883 -2.1863 0.8771 -178.1922 -177.7951 1.2888 -1.6569 177.4269 -152.4627 -28.9489 89.815 86.1351 -150.3511 -31.5873 -31.085 92.4289 -148.8073 0.2611 -179.5288 179.5608 -0.2291 0.7744 -179.2741 -179.3687 0.5829 0.4293 -179.3568 179.5046 -0.2814 1.1299 -179.3316 -177.9298 1.6088 -74.1637 49.041 167.5753 166.0072 -70.7882 47.7462 49.4063 172.611 -68.8547 -0.6365 179.6158 179.1525 -0.5952 0.1212 179.8689 -179.8302 -0.0826 -0.972 179.5122 178.813 -0.7028 0.195 179.7104 -179.3422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 380.2743999999997 AuxInfo=1/0/N:29,30,24,25,26,27,18,19,20,21,17,22,23,28,14,15,10,11,9,13,12,16,5,8,3,4,7,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,27.2,28.2/rA:52OON2N2NN2N2NC3C3C3C3C3C3C3C3CC3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s10;s4s6s9;s5s7s9;s10;s11;s6s7s8;s5;s14;s14;s15;s15;s8;s1s17;s18;s19;s20;s21;s2s22;s24s25;s26s27;s5;s17;s17;s18;s19;s8;s20;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s29;s30;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2814724 0.0820989 0.0675519 -14.01549 -14.01042 -13.99330 -10.01849 -10.00915 -9.98351 -9.96445 -9.95869 -9.95861 -9.94813 -9.94776 -9.94618 -9.94158 -9.92052 -9.91793 -9.91046 -9.91010 -9.90985 -9.90973 -9.90917 -9.90772 -9.90766 -9.90645 -9.90626 -9.90607 -0.94238 -0.93299 -0.92140 -0.91011 -0.89144 -0.85583 -0.83790 -0.80915 -0.79412 -0.78557 -0.73840 -0.70083 -0.69631 -0.68624 -0.68310 -0.68267 -0.66507 -0.62721 -0.61963 -0.59793 -0.58222 -0.57393 -0.55670 -0.55330 -0.54868 -0.54152 -0.53095 -0.50460 -0.50350 -0.48389 -0.47611 -0.46850 -0.46293 -0.45342 -0.45007 -0.43136 -0.43043 -0.42616 -0.41598 -0.41381 -0.41066 -0.40722 -0.40168 -0.39683 -0.38819 -0.38372 -0.37996 -0.37864 -0.37580 -0.37003 -0.36002 -0.35147 -0.34352 -0.33834 -0.33207 -0.32802 -0.31793 -0.31169 -0.31038 -0.30687 -0.29686 -0.28108 -0.27838 -0.27514 -0.26099 -0.25845 -0.24309 -0.23505 -0.23035 -0.22695 -0.22369 -0.21710 -0.21353 -0.20394 -0.19470 -0.19150 -0.10723 -0.07512 -0.04490 -0.04165 -0.03746 -0.03356 -0.03068 0.02085 0.04168 0.05104 0.05642 0.05980 0.08713 0.08990 0.09115 0.09458 0.09816 0.09994 0.10353 0.10959 0.11556 0.12001 0.12761 0.12981 0.13166 0.13635 0.13816 0.13914 0.14151 0.14337 0.15161 0.15393 0.15696 0.16171 0.16650 0.17165 0.18279 0.18533 0.19549 0.19778 0.19946 0.20401 0.20472 0.21395 0.21694 0.22159 0.22409 0.22892 0.23657 0.24021 0.24509 0.25137 0.25398 0.25751 0.26043 0.26316 0.26922 0.27210 0.27368 0.28467 0.28657 0.29088 0.29774 0.29933 0.30923 0.31038 0.31617 0.32135 0.32284 0.32486 0.33241 0.33622 0.34114 0.34468 0.34554 0.34893 0.35378 0.35582 0.35715 0.36027 0.36413 0.36851 0.37082 0.37764 0.37983 0.38357 0.38721 0.38957 0.39234 0.39687 0.39954 0.40325 0.40683 0.41145 0.41865 0.42074 0.42772 0.43041 0.43575 0.44088 0.44826 0.45470 0.45777 0.45936 0.46715 0.47460 0.48189 0.48930 0.49175 0.49733 0.51404 0.51889 0.52190 0.52798 0.54424 0.56123 0.57223 0.58111 0.58197 0.58983 0.59631 0.59657 0.60699 0.61497 0.63123 0.63203 0.63674 0.64015 0.64219 0.64952 0.65583 0.65838 0.66877 0.67992 0.68416 0.69183 0.70101 0.71505 0.72732 0.72834 0.73785 0.74127 0.75499 0.76793 0.78005 0.79394 0.80566 0.81250 0.81746 0.82570 0.83852 0.85132 0.86548 0.87149 0.87607 0.89852 0.90285 0.91635 0.92064 0.92551 0.93034 0.93626 0.94255 0.95466 0.96345 0.97559 0.97866 0.98788 0.99520 1.01493 1.03488 1.04076 1.04859 1.06771 1.07070 1.07784 1.09675 1.10265 1.10857 1.11289 1.12501 1.12647 1.14020 1.16198 1.16912 1.19052 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 3.5225 0.8814 -0.4377 3.6574 -172.9550 -161.4089 -175.7613 16.7666 -5.6957 4.0829 -2.9133 8.6329 -5.7196 16.7666 -5.6957 4.0829 290.5123 18.0241 -6.2467 23.8775 -166.6401 41.2438 43.0253 -6.0703 -19.8081 33.1682 -15713.8415 -4039.6561 -897.2228 1713.6840 -89.0173 552.2338 265.6517 214.8420 206.0138 -2954.8605 -2775.7093 -903.3563 -97.4396 101.2052 263.9578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.2743999999997 AuxInfo=1/0/N:29,30,24,25,26,27,18,19,20,21,17,22,23,28,14,15,10,11,9,13,12,16,5,8,3,4,7,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,27.2,28.2/rA:52OON2N2NN2N2NC3C3C3C3C3C3C3C3CC3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s10;s4s6s9;s5s7s9;s10;s11;s6s7s8;s5;s14;s14;s15;s15;s8;s1s17;s18;s19;s20;s21;s2s22;s24s25;s26s27;s5;s17;s17;s18;s19;s8;s20;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s29;s30;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2622398 0.0832535 0.0658842 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= 323 323 323 323 323 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 25200 NPrTT= 129982 LenC2= 19899 LenP2D= 60114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 6.26D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 321 322 322 322 322 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1328.33935215720 -1328.38636243834 -0.047010281139 -1328.43241809288 -0.046055654544 -1326.52495399837 1.907464094516 -1328.70247660577 -2.177522607403 -1328.73139569283 -0.028919087065 -1328.75975845447 -0.028362761632 -1328.76187265006 -0.002114195596 -1328.76228273409 -0.000410084030 -1328.76236399658 -0.000081262486 -1328.76236733168 -0.000003335103 -1328.76224476884 0.000122562846 -1328.76226672460 -0.000021955764 -1328.76226245155 0.000004273048 -1328.76226729015 -0.000004838594 -1328.76226744516 -0.000000155018 -1328.76226744761 -0.000000002443 -1328.76226744793 -0.000000000321 -1328.76226744799 -0.000000000058 -1328.76226744793 0.000000000055 -1328.76226745 20 1.323044969986e+03 -8.625284129682e+03 3.208744867824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 939524096 MDV= 939281627 LenX= 939281627 LenY= 939162850 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. 1.38584618e+00 3.46780665e-01 -1.72217738e-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 8 8 7 7 7 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 -0.025604667 -0.016129825 0.003158006 0.001215060 0.022350494 -0.018404282 -0.023090481 0.010234432 0.001203591 -0.024549982 -0.008482710 0.001655698 -0.003715374 0.002502232 -0.002676175 -0.011768248 0.000756196 0.002166525 -0.002255927 -0.002824223 0.001228843 -0.005170050 0.013027781 -0.003767424 0.000237609 0.000741079 0.001517425 0.015249751 -0.010814482 0.003214209 0.006054956 0.012566631 -0.005347504 0.003922548 0.000560235 -0.002554343 -0.001666855 -0.000806514 -0.000444824 -0.008462560 -0.005478075 0.001030462 -0.008597896 0.006256954 -0.000143596 0.018062690 -0.004806752 0.001092274 0.006817629 0.000033277 -0.008965527 0.000755375 -0.004409296 -0.002889229 -0.004230534 0.003718004 0.002837384 0.001780672 0.005892318 0.002706951 -0.006434417 -0.004565359 -0.003209260 -0.001447828 -0.003419586 0.011768082 -0.004833753 0.005538247 0.003531494 0.005259832 -0.003489027 -0.008712042 0.001878119 0.008573001 0.006252255 0.006856602 0.004068836 0.006623935 -0.000558906 -0.008912192 -0.005262028 -0.012736577 -0.000875271 0.001799956 0.009119470 0.005096994 -0.002408277 0.009913663 -0.005166037 0.000990739 0.004151242 -0.006919667 0.000520955 0.003207611 -0.004939636 0.001569361 0.004364214 0.003908222 0.006591577 -0.001051919 -0.003130595 -0.001938542 -0.002979910 0.000611506 0.003031413 0.006319306 0.001502902 0.000773218 -0.000124797 0.002176154 0.001370424 -0.002527205 0.000322355 -0.000727409 0.004047181 0.000003528 -0.002708968 -0.001154153 -0.018822917 -0.001865573 0.008302517 0.004101917 -0.001314976 0.006126930 0.000095203 -0.000490095 0.002543018 -0.001186510 -0.003463783 0.001391347 0.003793514 0.002607324 0.003307018 0.001478689 0.002702343 0.000573366 -0.003899881 -0.002209409 0.000165902 -0.007787691 0.005100825 0.002775283 -0.004565247 0.003421584 0.004224095 0.002460695 -0.000951843 0.004089857 -0.002377708 0.000269213 0.005205407 0.010526056 -0.002390462 0.005043770 0.000911752 0.002109504 0.025604667 0.006818287 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1328.79886374849 -1328.79883207308 0.000031675407 -1328.79883018369 0.000001889393 -1328.79879801743 0.000032166258 -1328.79881244700 -0.000014429568 -1328.79880808947 0.000004357531 -1328.79881290970 -0.000004820225 -1328.79881303330 -0.000000123600 -1328.79881303570 -0.000000002408 -1328.79881303618 -0.000000000479 -1328.79881303621 -0.000000000030 -1328.79881303623 -0.000000000015 -1328.79881304 12 1.322421580984e+03 -8.598447378727e+03 3.195596958448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 939524096 MDV= 939281627 LenX= 939281627 LenY= 939162850 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. (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 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V V V V V V -18.735092 -18.722335 -14.049744 -14.037626 -14.032938 -14.023875 -14.015262 -13.997639 -10.021033 -10.012952 -9.987511 -9.972918 -9.968075 -9.964142 -9.951472 -9.945762 -9.940259 -9.933876 -9.929704 -9.926181 -9.917055 -9.916544 -9.916315 -9.915635 -9.915453 -9.915438 -9.915037 -9.913310 -9.912297 -9.910052 -0.950218 -0.916324 -0.905411 -0.901949 -0.890204 -0.856419 -0.840142 -0.815558 -0.790460 -0.781927 -0.741218 -0.701553 -0.698064 -0.684622 -0.683769 -0.681026 -0.663850 -0.629093 -0.623249 -0.598055 -0.581570 -0.568162 -0.559084 -0.551610 -0.547637 -0.542573 -0.525959 -0.507663 -0.504402 -0.484913 -0.476101 -0.466363 -0.458031 -0.451651 -0.443691 -0.437603 -0.430894 -0.423904 -0.416814 -0.413913 -0.407086 -0.402798 -0.397777 -0.392346 -0.390071 -0.384906 -0.381393 -0.378308 -0.374176 -0.371230 -0.359208 -0.352634 -0.346089 -0.336152 -0.332014 -0.324128 -0.320937 -0.317241 -0.313202 -0.310759 -0.306705 -0.297994 -0.284369 -0.271446 -0.262559 -0.245821 -0.242564 -0.237305 -0.232350 -0.230969 -0.228490 -0.219330 -0.209751 -0.201743 -0.197599 -0.188604 -0.114865 -0.089265 -0.050833 -0.042928 -0.040548 -0.037606 -0.032641 0.019552 0.051174 0.051916 0.075367 0.084821 0.087279 0.089641 0.091853 0.095326 0.097662 0.104259 0.107390 0.114170 0.118602 0.123233 0.126619 0.131697 0.131909 0.134105 0.137602 0.138656 0.145359 0.150028 0.153038 0.157257 0.162229 0.167130 0.169346 0.184244 0.185199 0.188875 0.191654 0.196751 0.199142 0.199527 0.202308 0.207615 0.213496 0.214420 0.222615 0.228304 0.232912 0.233626 0.239497 0.244543 0.251505 0.257065 0.260921 0.262354 0.265324 0.268462 0.274568 0.278388 0.284362 0.287556 0.292154 0.294682 0.301326 0.304342 0.309288 0.315166 0.316895 0.321459 0.323702 0.326608 0.330423 0.334584 0.341791 0.343232 0.346384 0.348589 0.353247 0.356352 0.357692 0.362227 0.362668 0.366891 0.369576 0.372559 0.377347 0.378031 0.383353 0.386277 0.389658 0.396324 0.397661 0.400907 0.407595 0.409961 0.416088 0.425058 0.427429 0.429016 0.440078 0.440746 0.452590 0.454243 0.460242 0.467197 0.479000 0.481511 0.486544 0.494511 0.501339 0.514057 0.517658 0.524103 0.533986 0.547255 0.554607 0.570470 0.572245 0.582529 0.585346 0.604580 0.610778 0.616171 0.618797 0.622404 0.628240 0.637682 0.645843 0.647317 0.656080 0.656404 0.671082 0.673646 0.685950 0.688945 0.712228 0.714494 0.718995 0.729531 0.742717 0.751794 0.766296 0.771018 0.784674 0.803975 0.806663 0.820062 0.831581 0.856517 0.859356 0.869636 0.874105 0.887325 0.892132 0.897939 0.911030 0.916036 0.928132 0.941089 0.941294 0.953854 0.957848 0.962796 0.969586 0.976243 0.995418 0.995894 1.007967 1.019880 1.038723 1.046005 1.054905 1.062329 1.076349 1.088769 1.091753 1.105125 1.113433 1.117916 1.122620 1.134372 1.140629 1.154715 1.164095 1.180278 1.190125 1.201438 1.224377 1.251971 1.258425 1.270656 1.280751 1.291086 1.334090 1.336873 1.362037 1.373020 1.400055 1.416169 1.460003 1.485754 1.497822 1.500034 1.562047 1.589564 1.711301 1.771085 22.277384 22.364527 22.413349 22.452982 22.482160 22.496718 22.501486 22.546915 22.550507 22.568819 22.587829 22.591441 22.597552 22.610977 22.636957 22.668782 22.674921 22.688335 22.697212 22.716735 22.771631 22.774858 31.469963 31.488042 31.519901 31.545622 31.567776 31.586714 41.536702 41.572417 29.117572 29.118695 22.045104 22.045834 22.044969 22.044922 22.044551 22.045198 15.957528 15.954323 15.954257 15.954141 15.953740 15.951412 15.958792 15.960138 15.958014 15.960170 15.953251 15.953200 15.955950 15.953946 15.955741 15.955858 15.955950 15.954647 15.954038 15.955760 15.955599 15.954241 1.799802 1.957560 2.296310 1.991256 2.455987 2.027272 1.981959 2.057790 1.527817 1.540070 1.694433 1.636143 1.647491 1.609664 1.659691 1.618668 1.761455 1.752090 1.739666 1.698549 1.640844 1.547000 1.444451 1.493309 1.598554 1.574908 1.495193 1.432308 1.539114 1.517724 1.110971 1.309610 1.479557 1.457569 1.458814 1.414354 1.300961 1.397967 1.441574 1.497498 1.447197 1.413942 1.257488 1.379863 1.327266 1.266164 1.259888 1.269699 1.324779 1.397678 1.420755 1.317614 1.128598 1.236087 1.070975 1.325016 1.449878 1.599804 1.594950 1.419199 1.355430 1.484573 1.324489 1.975696 1.941510 1.348992 2.051412 1.237333 1.739501 1.546568 1.516282 1.629853 2.146490 1.928363 1.826146 2.117820 1.813743 1.590761 1.359824 1.792239 1.519271 1.609840 1.685029 1.963187 1.457774 1.508300 1.565953 1.729255 1.626695 1.468510 1.564439 1.303584 1.531238 1.575073 1.500384 1.681543 1.513586 1.136410 1.145510 1.485484 1.247567 1.196228 1.381363 1.217219 1.301330 1.668177 1.431390 1.785202 1.443705 1.393442 1.686355 2.086667 1.613464 1.739979 1.746259 1.824108 1.815599 0.998296 1.680214 1.138959 1.243927 1.786968 1.361087 1.477245 1.560967 1.455885 1.533196 1.591523 1.364202 1.524962 1.574058 1.758798 1.505788 1.318676 1.389812 1.625351 1.421406 1.530736 1.945123 1.632078 1.922880 1.513875 1.904968 1.935442 1.496402 2.083448 1.736641 1.733667 2.009154 1.596833 1.834335 1.964930 1.501873 1.695128 1.745389 1.800474 1.661281 1.617606 1.845973 1.954700 1.910159 1.915576 1.711944 1.873664 2.107421 1.844350 1.678111 2.182162 2.035001 2.065498 2.181024 1.879964 2.236197 2.194888 1.861644 2.096874 2.155832 1.991613 2.109943 1.936146 2.149687 2.500866 2.146979 1.865393 2.196701 2.223948 2.357252 2.086709 2.479447 2.697366 2.108044 1.860178 2.221876 2.897409 2.422394 3.018455 2.352891 2.178092 2.104497 2.624401 2.725913 2.198472 2.126673 2.461966 2.482444 2.169915 2.043282 2.217880 2.143796 2.156733 2.358074 2.243147 2.700900 2.313023 2.342690 2.513359 2.294671 2.227303 2.343884 2.311311 2.416804 2.556248 2.604134 2.402358 2.787020 2.743150 2.620861 2.637387 2.727488 2.711002 2.801306 2.834079 2.866651 2.776890 2.799469 2.702320 2.846386 2.604088 2.748243 2.842036 2.756260 2.908618 2.940605 2.814300 2.915188 2.730690 3.010650 2.843981 2.889871 2.840014 2.953471 2.690763 2.723716 2.659725 2.655329 2.716071 2.744915 2.777147 2.788119 2.937031 2.622330 2.921770 2.663742 2.857626 3.192576 2.983451 2.730854 2.743712 3.117977 3.121272 2.910573 2.789626 2.958610 2.782929 3.529928 3.988347 3.819878 3.123001 2.947208 3.782135 4.155031 4.191745 4.846722 5.148996 57.411219 57.414165 57.405457 57.401252 57.409322 57.410984 57.412327 57.406038 57.405956 57.406370 57.379613 57.403115 57.400727 57.386241 57.405320 57.394570 57.396242 57.398307 57.394985 57.386580 57.381182 57.381088 80.070664 80.071805 80.069940 80.070989 80.069493 80.068390 105.849849 105.846133 1.322421580984D+03 PT24754.700S Thu Jan 4 22:31:05 2018 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85952 0.94085 0.90119 1.09898 1.02374 1.33647 0.38115 0.24286 0.53118 1.13229 0.85955 0.94298 0.89229 1.08396 1.10832 1.27048 0.30736 0.35789 0.48147 1.15970 0.83028 0.88186 0.75831 0.94036 1.15221 0.84897 -0.15200 0.27897 0.27288 1.15977 0.83018 0.88887 0.78180 0.92349 1.14950 0.84597 -0.17593 0.27079 0.26155 1.15911 0.83117 0.82063 0.72534 0.98782 0.96949 1.15986 0.13536 0.12620 0.43881 1.15970 0.83035 0.88126 0.74434 0.89358 1.11069 0.93830 -0.12615 0.29721 0.30309 1.15958 0.83050 0.86448 0.73910 1.07977 0.94579 0.94757 0.24457 0.02635 0.33336 1.15911 0.83119 0.82167 0.71519 0.94921 0.99595 1.17208 0.06938 0.16541 0.44384 1.17420 0.81401 0.75290 0.39227 0.87554 0.90352 0.85141 -0.01938 0.15020 0.23313 1.17432 0.81383 0.76044 0.45027 0.90184 0.89719 0.79510 -0.07814 0.12173 0.23224 1.17440 0.81376 0.76824 0.44521 0.91289 0.90015 0.75765 -0.10664 0.13929 0.23536 1.17436 0.81404 0.77385 0.34102 0.88241 0.89470 0.79034 -0.07767 0.29815 0.21317 1.17440 0.81389 0.77534 0.29866 0.91593 0.85891 0.77448 0.09511 -0.03235 0.15786 1.17430 0.81372 0.75310 0.45570 0.88000 0.87752 0.86817 -0.06851 -0.03937 -0.05378 1.17430 0.81373 0.75374 0.45118 0.89530 0.89730 0.83446 -0.13044 -0.09609 0.05154 1.17443 0.81426 0.77886 0.26935 0.87752 0.85663 0.78999 0.05006 0.22213 0.19068 1.17436 0.81419 0.73695 0.63498 0.81177 0.89988 0.91315 0.10540 0.19360 0.11897 1.17436 0.81393 0.75387 0.54383 0.87855 0.88551 0.86234 0.09775 0.20977 0.16967 1.17436 0.81395 0.75234 0.54444 0.89214 0.86247 0.87336 0.15739 0.11368 0.23787 1.17436 0.81391 0.75430 0.54608 0.89669 0.90834 0.82142 0.05796 0.20521 0.20428 1.17437 0.81395 0.75403 0.55042 0.92445 0.87751 0.82115 0.15075 0.09828 0.23805 1.17434 0.81417 0.73404 0.64691 0.78538 0.93015 0.91187 0.08215 0.20662 0.11550 1.17440 0.81427 0.74964 0.58004 0.80636 0.89453 0.89429 0.10047 0.17013 0.11891 1.17438 0.81411 0.75573 0.51207 0.88459 0.86580 0.87170 0.11214 0.06060 0.17275 1.17438 0.81411 0.75534 0.51067 0.88014 0.87847 0.86335 0.05622 0.19442 0.10368 1.17438 0.81411 0.75511 0.51260 0.91349 0.88630 0.82413 0.12708 0.03246 0.19310 1.17438 0.81411 0.75524 0.51328 0.90094 0.90230 0.81972 -0.00204 0.18457 0.16967 1.17440 0.81426 0.74943 0.57690 0.95727 0.79855 0.83988 0.21293 0.08389 0.09064 1.17439 0.81413 0.75557 0.52655 0.89543 0.86873 0.85530 0.16462 0.11129 0.07664 1.17440 0.81412 0.75629 0.52686 0.91863 0.88801 0.81077 0.13224 0.08012 0.13818 0.48478 0.17580 0.51150 0.27570 0.50214 0.24368 0.51823 0.22912 0.51798 0.22850 0.48898 0.18132 0.51838 0.22546 0.51499 0.22419 0.50992 0.26887 0.50626 0.25796 0.51595 0.27491 0.51583 0.26480 0.51893 0.24793 0.51923 0.24894 0.51905 0.24824 0.51891 0.24866 0.51539 0.28458 0.51451 0.26839 0.51910 0.24710 0.51905 0.24800 0.47690 0.16211 0.48356 0.15575 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 O O N N N 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 -0.448213 -0.436606 0.028452 0.064003 -0.353774 -0.032383 -0.171069 -0.323031 -0.127787 -0.068821 -0.040306 -0.104369 0.167773 0.339139 0.354977 -0.023922 -0.403237 -0.389579 -0.421992 -0.382553 -0.402954 -0.401121 -0.303038 -0.223869 -0.230785 -0.232759 -0.232177 -0.298147 -0.242642 -0.239626 0.339425 0.212805 0.254180 0.252650 0.253516 0.329698 0.256155 0.260822 0.221202 0.235779 0.209143 0.219374 0.233139 0.231830 0.232707 0.232426 0.200032 0.217099 0.233792 0.232957 0.360992 0.360692 0.00000 -14.02387 -14.01526 -13.99764 -10.02103 -10.01295 -9.98751 -9.97292 -9.96808 -9.96414 -9.95147 -9.94576 -9.94026 -9.93388 -9.92970 -9.92618 -9.91705 -9.91654 -9.91631 -9.91564 -9.91545 -9.91544 -9.91504 -9.91331 -9.91230 -9.91005 -0.95022 -0.91632 -0.90541 -0.90195 -0.89020 -0.85642 -0.84014 -0.81556 -0.79046 -0.78193 -0.74122 -0.70155 -0.69806 -0.68462 -0.68377 -0.68103 -0.66385 -0.62909 -0.62325 -0.59805 -0.58157 -0.56816 -0.55908 -0.55161 -0.54764 -0.54257 -0.52596 -0.50766 -0.50440 -0.48491 -0.47610 -0.46636 -0.45803 -0.45165 -0.44369 -0.43760 -0.43089 -0.42390 -0.41681 -0.41391 -0.40709 -0.40280 -0.39778 -0.39235 -0.39007 -0.38491 -0.38139 -0.37831 -0.37418 -0.37123 -0.35921 -0.35263 -0.34609 -0.33615 -0.33201 -0.32413 -0.32094 -0.31724 -0.31320 -0.31076 -0.30671 -0.29799 -0.28437 -0.27145 -0.26256 -0.24582 -0.24256 -0.23730 -0.23235 -0.23097 -0.22849 -0.21933 -0.20975 -0.20174 -0.19760 -0.18860 -0.11486 -0.08927 -0.05083 -0.04293 -0.04055 -0.03761 -0.03264 0.01955 0.05117 0.05192 0.07537 0.08482 0.08728 0.08964 0.09185 0.09533 0.09766 0.10426 0.10739 0.11417 0.11860 0.12323 0.12662 0.13170 0.13191 0.13411 0.13760 0.13866 0.14536 0.15003 0.15304 0.15726 0.16223 0.16713 0.16935 0.18424 0.18520 0.18888 0.19165 0.19675 0.19914 0.19953 0.20231 0.20762 0.21350 0.21442 0.22262 0.22830 0.23291 0.23363 0.23950 0.24454 0.25150 0.25707 0.26092 0.26235 0.26532 0.26846 0.27457 0.27839 0.28436 0.28756 0.29215 0.29468 0.30133 0.30434 0.30929 0.31517 0.31690 0.32146 0.32370 0.32661 0.33042 0.33458 0.34179 0.34323 0.34638 0.34859 0.35325 0.35635 0.35769 0.36223 0.36267 0.36689 0.36958 0.37256 0.37735 0.37803 0.38335 0.38628 0.38966 0.39632 0.39766 0.40091 0.40759 0.40996 0.41609 0.42506 0.42743 0.42902 0.44008 0.44075 0.45259 0.45424 0.46024 0.46720 0.47900 0.48151 0.48654 0.49451 0.50134 0.51406 0.51766 0.52410 0.53399 0.54725 0.55461 0.57047 0.57224 0.58253 0.58535 0.60458 0.61078 0.61617 0.61880 0.62240 0.62824 0.63768 0.64584 0.64732 0.65608 0.65640 0.67108 0.67365 0.68595 0.68894 0.71223 0.71449 0.71900 0.72953 0.74272 0.75179 0.76630 0.77102 0.78467 0.80397 0.80666 0.82006 0.83158 0.85652 0.85936 0.86964 0.87410 0.88733 0.89213 0.89794 0.91103 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334 335 336 337 338 339 340 341 342 343 344 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85952 0.94249 0.90665 0.99103 1.16993 1.28328 0.27888 0.40431 0.50070 1.13225 0.85959 0.92819 0.92587 1.09953 1.03973 1.32206 0.28839 0.36013 0.55731 1.15971 0.83028 0.87945 0.77563 0.93610 1.15811 0.83886 -0.10626 0.29375 0.27710 1.15977 0.83019 0.88730 0.78580 0.92203 1.15583 0.83880 -0.14725 0.28104 0.27066 1.15911 0.83116 0.82224 0.72506 0.99926 0.96592 1.15441 0.13737 0.10761 0.44512 1.15968 0.83036 0.88092 0.73971 0.89608 1.12270 0.93140 -0.13392 0.29817 0.30593 1.15948 0.83063 0.85031 0.76737 1.08231 0.94780 0.97876 0.28938 0.02009 0.37697 1.15912 0.83119 0.82183 0.71827 0.95734 0.98338 1.17479 0.07233 0.17229 0.44950 1.17420 0.81397 0.75514 0.40306 0.88041 0.91024 0.84444 -0.00902 0.13505 0.23369 1.17435 0.81385 0.75867 0.45100 0.88404 0.89633 0.79472 -0.06226 0.06964 0.22191 1.17443 0.81378 0.76488 0.46068 0.90118 0.89544 0.75735 -0.09030 0.10418 0.22804 1.17434 0.81404 0.77450 0.33040 0.88503 0.90232 0.78833 -0.06653 0.28290 0.21097 1.17438 0.81389 0.77687 0.25503 0.91829 0.87023 0.77127 0.06023 -0.05501 0.16624 1.17434 0.81377 0.75133 0.47739 0.87430 0.90112 0.83095 -0.05105 -0.11470 0.03839 1.17434 0.81377 0.75142 0.47882 0.88393 0.90929 0.81253 -0.09731 -0.13842 0.11008 1.17440 0.81426 0.78003 0.24748 0.88555 0.85966 0.79174 0.00835 0.18660 0.18743 1.17435 0.81419 0.73715 0.64002 0.80344 0.90462 0.92167 0.10471 0.18200 0.13404 1.17439 0.81394 0.75313 0.55985 0.86385 0.92650 0.81811 0.09204 0.19990 0.17018 1.17439 0.81398 0.75270 0.55830 0.88934 0.89114 0.82825 0.15884 0.08902 0.23758 1.17439 0.81393 0.75371 0.56183 0.88129 0.93302 0.79387 0.06410 0.19874 0.19082 1.17440 0.81397 0.75518 0.56307 0.91859 0.89681 0.78985 0.12957 0.09307 0.23477 1.17433 0.81428 0.73460 0.62984 0.78744 0.93352 0.91274 0.09149 0.18127 0.15485 1.17442 0.81429 0.74421 0.59409 0.73160 0.96843 0.87890 0.05031 0.23921 0.12326 1.17441 0.81414 0.75525 0.52250 0.87970 0.89694 0.82911 0.14921 -0.00066 0.20429 1.17441 0.81413 0.75413 0.53024 0.86863 0.91828 0.81851 0.04524 0.16765 0.14324 1.17441 0.81413 0.75479 0.52241 0.90108 0.90302 0.80310 0.13858 -0.00004 0.21978 1.17441 0.81413 0.75396 0.53394 0.88744 0.92618 0.79290 0.00720 0.16418 0.18322 1.17442 0.81428 0.74342 0.58663 0.90208 0.75082 0.92704 0.13916 0.07206 0.15463 1.17443 0.81415 0.75583 0.54084 0.88326 0.90240 0.81298 0.14990 0.06293 0.14435 1.17444 0.81414 0.75673 0.54096 0.90485 0.90648 0.78486 0.13167 0.04545 0.17889 0.48187 0.17502 0.51454 0.25876 0.50876 0.23186 0.51558 0.22571 0.51433 0.23565 0.48977 0.17774 0.51603 0.22415 0.51137 0.21598 0.51283 0.27670 0.50859 0.24776 0.51534 0.27877 0.51832 0.26327 0.51562 0.25358 0.51580 0.25583 0.51573 0.25406 0.51563 0.25453 0.51273 0.28898 0.51519 0.27739 0.51556 0.25281 0.51566 0.25335 0.45547 0.16319 0.44028 0.12685 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 O O N N N 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 -0.469134 -0.513041 -0.042739 0.015820 -0.347239 -0.031034 -0.303100 -0.340043 -0.141187 -0.002249 -0.009658 -0.096282 0.248563 0.304153 0.301539 0.064493 -0.416201 -0.371880 -0.393536 -0.365693 -0.369262 -0.414365 -0.318724 -0.224882 -0.234468 -0.231276 -0.237555 -0.264539 -0.241068 -0.238463 0.343117 0.226697 0.259379 0.258703 0.250020 0.332494 0.259827 0.272648 0.210468 0.243649 0.205893 0.218409 0.230807 0.228369 0.230203 0.229833 0.198289 0.207422 0.231624 0.230996 0.381337 0.432866 0.00000 1.48384624e+00 -5.27645676e-01 -2.40061227e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7716 -1.3411 -0.0610 4.0034 -167.6831 -170.3002 -176.1962 29.4165 -2.1867 0.2709 3.7100 1.0930 -4.8030 29.4165 -2.1867 0.2709 217.0583 -43.2193 13.0308 108.7200 -241.6019 5.7434 20.2855 -6.5085 -8.9425 19.1117 -14946.6497 -4694.6738 -775.3748 2169.1089 248.8230 1072.0877 292.2606 254.5463 314.9717 -3425.8041 -2632.8028 -1009.7716 -151.2700 138.6339 299.3859 0 -1328.798813 5.894E-9 3.862E-5 2.75832,0.8126082,-3.5709282,21.8704644,-1.6257264,0.2014215 C01 [X(C22H22N6O2)] 1.4838462 -0.5276457 -0.0240061 @ 0.000033909 0.000033009 0.000079132 -0.000128131 0.000078403 0.000028727 0.000011693 -0.000029317 0.000008631 0.000009620 0.000024030 -0.000007682 0.000052083 -0.000045715 -0.000031089 0.000083895 -0.000024139 0.000001237 0.000087004 -0.000052159 -0.000035507 -0.000015815 0.000048524 0.000029840 -0.000029561 0.000034741 -0.000095080 0.000020743 0.000040030 0.000030319 0.000019791 -0.000041901 -0.000060979 -0.000069198 -0.000041859 0.000097709 0.000009718 -0.000020530 0.000183863 -0.000024030 0.000005993 -0.000014075 -0.000021559 -0.000010022 0.000021262 -0.000092946 0.000125130 -0.000131292 -0.000039144 0.000008187 -0.000030703 0.000004076 0.000011591 -0.000040094 -0.000006786 -0.000000407 -0.000007843 0.000026167 -0.000007553 0.000040657 -0.000018744 0.000004700 0.000009159 0.000036095 -0.000017935 -0.000005336 -0.000060830 0.000022253 0.000026221 -0.000000115 -0.000009081 -0.000011653 0.000002752 0.000007266 -0.000005739 0.000000940 0.000016721 0.000005087 0.000012531 -0.000008793 0.000007611 0.000006208 0.000009846 0.000006347 0.000006217 0.000005927 -0.000008251 0.000004158 -0.000010105 0.000001011 -0.000022841 -0.000016812 -0.000023092 0.000006944 0.000003883 -0.000012951 0.000016379 0.000011850 0.000004910 -0.000001750 0.000012269 -0.000009580 0.000001364 -0.000001267 -0.000007617 0.000028324 -0.000008879 0.000037790 0.000005099 -0.000021593 0.000013499 0.000002678 0.000002579 0.000006140 -0.000000408 -0.000004798 0.000000501 -0.000026700 -0.000005409 0.000011872 0.000020736 0.000011859 0.000000020 0.000040323 0.000027117 -0.000023136 -0.000000742 -0.000004793 -0.000006370 0.000001174 0.000002218 -0.000010262 0.000002866 0.000003758 0.000000736 0.000001101 -0.000001377 0.000007143 0.000016171 -0.000019310 0.000010310 0.000009001 0.000022805 -0.000008078 0.000000197 -0.000000957 -0.000009254 0.000002615 0.000000579 0.000004922 -0.000075911 -0.000096078 -0.000082651 0.000052642 -0.000074479 0.000003658 380.2743999999997 AuxInfo=1/0/N:29,30,24,25,26,27,18,19,20,21,17,22,23,28,14,15,10,11,9,13,12,16,5,8,3,4,7,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,27.2,28.2/rA:52OON2N2NN2N2NC3C3C3C3C3C3C3C3CC3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s10;s4s6s9;s5s7s9;s10;s11;s6s7s8;s5;s14;s14;s15;s15;s8;s1s17;s18;s19;s20;s21;s2s22;s24s25;s26s27;s5;s17;s17;s18;s19;s8;s20;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s29;s30;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000230066 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H22N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.2743999999997 0 1 AuxInfo=1/0/N:29,30,24,25,26,27,18,19,20,21,17,22,23,28,14,15,10,11,9,13,12,16,5,8,3,4,7,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,27.2,28.2/rA:52OON2N2NN2N2NC3C3C3C3C3C3C3C3CC3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s10;s4s6s9;s5s7s9;s10;s11;s6s7s8;s5;s14;s14;s15;s15;s8;s1s17;s18;s19;s20;s21;s2s22;s24s25;s26s27;s5;s17;s17;s18;s19;s8;s20;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s29;s30;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-879.inp" -scrdir="/scratch/" chk=000230066-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 000230066 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 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000174 0.000055 0.096031 0.023992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.538731e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2751.6300412916 344 808 344 106 106 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 52 52 52 1.00e+00 60 F C22H22N6O2 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 0 380.2743999999997 AuxInfo=1/0/N:29,30,24,25,26,27,18,19,20,21,17,22,23,28,14,15,10,11,9,13,12,16,5,8,3,4,7,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,27.2,28.2/rA:52OON2N2NN2N2NC3C3C3C3C3C3C3C3CC3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s10;s4s6s9;s5s7s9;s10;s11;s6s7s8;s5;s14;s14;s15;s15;s8;s1s17;s18;s19;s20;s21;s2s22;s24s25;s26s27;s5;s17;s17;s18;s19;s8;s20;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s29;s30;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2622398 0.0832535 0.0658842 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= 25200 NPrTT= 129982 LenC2= 19899 LenP2D= 60114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 6.26D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 321 322 322 322 322 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1328.39880591509 -1328.31181319476 0.086992720322 -1328.35847964659 -0.046666451828 -1326.81438612812 1.544093518470 -1328.71599436944 -1.901608241314 -1328.74228323681 -0.026288867372 -1328.79613509269 -0.053851855882 -1328.79806255043 -0.001927457738 -1328.79867081861 -0.000608268179 -1328.79879976113 -0.000128942521 -1328.79881182966 -0.000012068529 -1328.79881506214 -0.000003232483 -1328.79877167697 0.000043385172 -1328.79878814374 -0.000016466767 -1328.79878390531 0.000004238425 -1328.79878954417 -0.000005638863 -1328.79878985143 -0.000000307256 -1328.79878985762 -0.000000006190 -1328.79878985822 -0.000000000595 -1328.79878985834 -0.000000000128 -1328.79878985827 0.000000000070 -1328.79878986 21 1.322421670928e+03 -8.598447375590e+03 3.195596873511e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378358 IEndB= 378358 NGot= 939524096 MDV= 939281059 LenX= 939281059 LenY= 939162282 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523228 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= 650000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.52D-14 1.00D-09 XBig12= 1.60D+03 1.80D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 3.18D+02 2.38D+00. 156 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 8.89D-01 7.40D-02. 156 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 5.75D-04 1.31D-03. 120 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 1.03D-07 2.21D-05. 17 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 1.51D-11 2.60D-07. 3 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 4.37D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 764 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 345.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 530.919 18.183 342.229 0.583 21.130 163.098 941.122 41.803 705.165 -0.944 79.425 296.356 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10943.500S Thu Jan 4 23:17:06 2018 -18.73510 -18.72234 -14.04974 -14.03764 -14.03293 -14.02388 -14.01526 -13.99764 -10.02104 -10.01295 -9.98751 -9.97292 -9.96807 -9.96414 -9.95147 -9.94576 -9.94026 -9.93387 -9.92970 -9.92618 -9.91706 -9.91654 -9.91631 -9.91564 -9.91546 -9.91544 -9.91503 -9.91331 -9.91230 -9.91005 -0.95022 -0.91632 -0.90541 -0.90195 -0.89021 -0.85642 -0.84014 -0.81556 -0.79046 -0.78193 -0.74122 -0.70155 -0.69806 -0.68462 -0.68377 -0.68103 -0.66385 -0.62909 -0.62325 -0.59805 -0.58157 -0.56816 -0.55908 -0.55161 -0.54764 -0.54257 -0.52596 -0.50766 -0.50440 -0.48491 -0.47610 -0.46637 -0.45803 -0.45165 -0.44369 -0.43760 -0.43089 -0.42390 -0.41681 -0.41391 -0.40709 -0.40280 -0.39778 -0.39234 -0.39007 -0.38491 -0.38139 -0.37831 -0.37418 -0.37123 -0.35921 -0.35263 -0.34609 -0.33615 -0.33201 -0.32413 -0.32094 -0.31724 -0.31320 -0.31076 -0.30670 -0.29799 -0.28437 -0.27145 -0.26256 -0.24582 -0.24256 -0.23730 -0.23235 -0.23097 -0.22849 -0.21933 -0.20976 -0.20174 -0.19760 -0.18861 -0.11487 -0.08926 -0.05083 -0.04293 -0.04055 -0.03761 -0.03264 0.01955 0.05117 0.05191 0.07536 0.08482 0.08728 0.08964 0.09185 0.09532 0.09765 0.10424 0.10737 0.11417 0.11859 0.12325 0.12661 0.13170 0.13191 0.13411 0.13761 0.13865 0.14536 0.15003 0.15304 0.15726 0.16223 0.16714 0.16934 0.18424 0.18519 0.18886 0.19164 0.19673 0.19914 0.19959 0.20231 0.20762 0.21352 0.21442 0.22260 0.22829 0.23291 0.23359 0.23950 0.24455 0.25148 0.25708 0.26092 0.26235 0.26532 0.26843 0.27457 0.27840 0.28437 0.28754 0.29215 0.29467 0.30133 0.30432 0.30929 0.31517 0.31693 0.32145 0.32367 0.32660 0.33044 0.33456 0.34180 0.34323 0.34636 0.34860 0.35326 0.35635 0.35771 0.36223 0.36266 0.36690 0.36958 0.37256 0.37736 0.37801 0.38335 0.38630 0.38966 0.39632 0.39765 0.40091 0.40759 0.40994 0.41608 0.42505 0.42742 0.42905 0.44011 0.44076 0.45260 0.45423 0.46024 0.46720 0.47901 0.48150 0.48655 0.49450 0.50134 0.51404 0.51767 0.52410 0.53398 0.54727 0.55460 0.57047 0.57224 0.58252 0.58535 0.60457 0.61076 0.61616 0.61880 0.62241 0.62823 0.63768 0.64584 0.64732 0.65606 0.65641 0.67110 0.67364 0.68594 0.68894 0.71222 0.71447 0.71898 0.72952 0.74270 0.75178 0.76629 0.77101 0.78467 0.80398 0.80665 0.82007 0.83157 0.85651 0.85934 0.86962 0.87408 0.88732 0.89213 0.89795 0.91102 0.91602 0.92813 0.94109 0.94131 0.95385 0.95786 0.96279 0.96956 0.97624 0.99542 0.99590 1.00796 1.01986 1.03871 1.04596 1.05491 1.06232 1.07632 1.08877 1.09174 1.10513 1.11343 1.11791 1.12261 1.13436 1.14064 1.15469 1.16410 1.18025 1.19012 1.20144 1.22438 1.25199 1.25843 1.27067 1.28076 1.29112 1.33408 1.33688 1.36202 1.37303 1.40006 1.41612 1.45998 1.48575 1.49784 1.49999 1.56204 1.58957 1.71131 1.77108 22.27739 22.36453 22.41335 22.45298 22.48216 22.49672 22.50149 22.54692 22.55051 22.56882 22.58783 22.59144 22.59755 22.61098 22.63696 22.66879 22.67492 22.68834 22.69722 22.71674 22.77163 22.77486 31.46995 31.48804 31.51990 31.54562 31.56777 31.58671 41.53670 41.57241 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 O O N N N 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 -0.469177 -0.512943 -0.042742 0.015828 -0.347265 -0.031063 -0.302993 -0.340058 -0.141055 -0.002164 -0.009796 -0.096333 0.248465 0.304146 0.301605 0.064477 -0.416164 -0.371865 -0.393382 -0.365724 -0.369160 -0.414365 -0.318628 -0.224939 -0.234465 -0.231245 -0.237580 -0.264749 -0.241062 -0.238467 0.343085 0.226668 0.259361 0.258662 0.249954 0.332501 0.259806 0.272608 0.210499 0.243647 0.205883 0.218393 0.230806 0.228377 0.230173 0.229833 0.198280 0.207460 0.231619 0.230997 0.381366 0.432884 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 28 29 30 O O N N N 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 -0.087810 -0.080059 -0.042742 0.015828 -0.004180 -0.031063 -0.302993 -0.007556 -0.141055 -0.002164 -0.009796 -0.096333 0.248465 0.304146 0.301605 0.064477 0.069864 -0.113202 -0.143428 -0.105918 -0.096552 0.039780 0.105648 0.005868 -0.006088 -0.001072 -0.007747 0.140992 -0.009443 -0.007471 0.00000 1.54706323e+00 -2.95762722e-01 -1.94733040e-02 5.30919222e+02 1.81830858e+01 3.42229496e+02 5.82682252e-01 2.11298905e+01 1.63097580e+02 -3.9853 -0.0008 0.0000 0.0008 2.2935 4.0880 19.7356 33.0301 46.3342 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6778 33.0208 46.3265 48.8407 55.9588 64.1330 69.5037 82.3748 86.4117 138.9782 145.6890 156.9603 162.8369 174.0145 175.6525 200.2652 218.0928 227.7203 233.7543 258.2628 281.8522 281.9757 310.5267 345.9522 362.8637 375.2747 401.1622 406.7135 414.6941 427.2991 462.6869 486.0838 498.4486 525.9426 540.3632 553.3168 578.0954 597.8705 604.0876 616.1804 616.5015 634.5398 647.9910 658.6982 680.6664 694.3710 700.9960 702.5489 713.6186 727.1816 744.2857 772.2421 782.6954 787.7474 795.5595 812.7312 816.1196 842.1047 852.2192 853.5613 915.5568 925.7365 932.6611 946.3085 959.3995 977.9864 978.6476 981.4985 985.2743 989.0601 989.7270 997.4143 998.9351 1011.0769 1014.2923 1024.0245 1030.6703 1048.1860 1067.7431 1071.7828 1083.0251 1087.2688 1093.5393 1123.3852 1140.4139 1173.3552 1173.9310 1190.0132 1192.9178 1203.1869 1211.8271 1217.9688 1232.0432 1274.0811 1281.0681 1297.6567 1314.6976 1315.0498 1320.0808 1327.3679 1346.1917 1347.6594 1355.9452 1359.7552 1361.2121 1376.4629 1381.0688 1408.2525 1420.8735 1431.1878 1435.4448 1441.9823 1458.9084 1460.8609 1466.0980 1471.7727 1478.8513 1482.2334 1485.8015 1490.8331 1529.4899 1558.9000 1583.5038 1584.1948 1588.0148 1608.3798 1611.2564 1658.3485 2554.6765 2952.7986 2968.0493 2977.9321 3011.8466 3046.7890 3061.2938 3063.0958 3092.4739 3127.4027 3127.8595 3135.8946 3138.9842 3148.6468 3152.3519 3156.6152 3162.5366 3168.6639 3171.3338 3190.2600 3495.0961 3551.7687 5.5084 5.4790 3.9378 4.7889 5.6353 5.8250 4.1783 4.4748 4.2941 4.4486 3.2663 4.8901 4.4462 4.4041 5.2575 5.1680 5.0916 5.7853 5.7096 3.8211 2.9911 5.1771 5.2452 4.7256 3.9052 5.1233 2.8652 2.8565 5.2086 5.3249 5.9837 4.3791 4.3031 4.0264 4.4491 6.1795 2.0892 6.4931 2.1573 6.1309 6.0634 5.6520 3.5128 5.4907 1.4063 3.3750 1.7538 2.4078 6.2570 4.2618 3.5849 2.1144 2.7024 1.1099 1.6897 3.0613 6.0306 3.6283 1.2527 1.2504 3.2202 1.4175 1.4110 3.8328 2.0439 3.6230 1.5119 1.5185 1.9374 5.8394 4.9259 1.3195 1.3241 4.4222 4.7841 2.8647 2.0765 2.3786 2.5522 2.2190 1.6415 1.7743 2.3119 3.1134 4.2264 1.0546 1.0540 1.1146 1.1181 2.6448 1.5487 1.2133 3.7023 1.3965 1.1674 2.8787 1.2256 1.4461 1.6920 2.1318 1.5804 1.6438 2.2765 1.7580 1.7560 7.6286 6.8374 4.3051 2.4244 1.7895 2.1543 2.1877 1.1489 1.1532 1.4380 1.4476 1.0996 2.3821 2.7198 3.4154 3.0750 3.7604 6.0036 5.9430 4.1366 6.0133 6.0952 1.2516 1.0797 1.0672 1.0666 1.0619 1.0627 1.1016 1.0954 1.0973 1.1030 1.0847 1.0850 1.0879 1.0887 1.0925 1.0933 1.0964 1.0959 1.1015 1.1003 1.0684 1.0771 1.0766 0.0013 0.0035 0.0050 0.0067 0.0104 0.0141 0.0119 0.0179 0.0189 0.0506 0.0408 0.0710 0.0695 0.0786 0.0956 0.1221 0.1427 0.1768 0.1838 0.1502 0.1400 0.2425 0.2980 0.3332 0.3030 0.4251 0.2717 0.2784 0.5278 0.5728 0.7547 0.6096 0.6299 0.6562 0.7654 1.1147 0.4114 1.3675 0.4638 1.3715 1.3578 1.3408 0.8690 1.4036 0.3839 0.9588 0.5078 0.7002 1.8774 1.3278 1.1701 0.7429 0.9754 0.4058 0.6301 1.1914 2.3665 1.5160 0.5360 0.5368 1.5904 0.7157 0.7231 2.0223 1.1084 2.0417 0.8531 0.8619 1.1081 3.3656 2.8429 0.7734 0.7785 2.6635 2.8998 1.7699 1.2997 1.5398 1.7144 1.5019 1.1344 1.2358 1.6289 2.3149 3.2385 0.8555 0.8558 0.9300 0.9375 2.2559 1.3400 1.0604 3.3111 1.3357 1.1288 2.8560 1.2481 1.4734 1.7372 2.2130 1.6874 1.7590 2.4661 1.9151 1.9171 8.5157 7.6837 5.0303 2.8838 2.1596 2.6153 2.6801 1.4407 1.4501 1.8211 1.8475 1.4169 3.0835 3.5376 4.4724 4.2383 5.3842 8.8695 8.7877 6.1461 9.1652 9.3233 2.0279 4.1518 5.4823 5.5358 5.5484 5.6797 6.0249 6.0483 6.0658 6.2148 6.2509 6.2543 6.3033 6.3203 6.3813 6.4009 6.4369 6.4581 6.5160 6.5200 6.4067 7.7523 8.0019 0.2746 0.1377 0.0368 0.1783 1.0392 2.5965 2.0779 3.0549 1.5136 0.4766 6.2553 1.3071 0.6139 3.1271 2.2029 1.8953 0.4254 1.8485 0.0701 2.5314 1.0250 1.4598 0.5468 5.9484 11.3768 6.7714 0.0941 1.0576 6.0100 5.1573 1.7464 5.4400 14.1664 3.4984 8.1016 20.6017 61.5545 8.8639 37.3852 2.2682 3.0465 7.6367 2.1864 17.4406 60.5536 33.0185 86.1484 16.5337 5.6550 3.0663 29.2261 50.7020 57.0543 82.7593 3.7520 10.2929 3.6096 2.8163 1.5472 3.6394 9.5299 1.5768 3.3130 11.8455 42.9617 7.1645 3.5775 1.1591 49.5960 1.9716 6.9488 0.1312 0.4677 35.6669 69.7921 29.2135 3.6728 93.6499 12.4268 9.8744 17.3778 14.9609 19.4017 20.0574 44.3952 0.0633 0.4591 2.8050 17.6909 15.4532 3.8273 2.7133 23.0487 15.0663 3.7986 7.9646 2.3009 36.5297 40.2173 53.6952 112.1094 317.5206 21.6486 19.8882 24.3245 10.9422 1.3023 53.4568 135.1224 99.7994 38.6098 11.6810 40.3407 81.0508 81.4729 14.2897 18.6036 76.7772 36.6149 88.2406 169.1625 1011.2686 1.2032 14.8349 362.9116 7.1699 1.6729 143.0659 1995.8204 60.6305 80.8776 55.2896 30.7207 52.6407 53.4287 31.2187 53.5133 1.6011 0.1465 3.2966 7.4131 20.0755 28.2661 26.2567 17.2079 23.9120 21.8241 290.7404 49.6922 93.0662 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 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