Gaussian 09 GINC-KIMIK2124 CBGUSER 000046763 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 314.2295999999998 1 1 AuxInfo=1/0/N:9,10,7,8,24,25,20,22,21,23,16,18,17,19,6,11,5,14,15,13,12,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,22.4,23.1/rA:53OOO1N4CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s1s6;s2;s1s3s12;s12;s12;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20719.inp" -scrdir="/scratch/" chk=000046763.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000046763 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 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 1 1 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 1.0078250 1.0078250 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 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 11 13 12 43 13 5 6 7 8 9 10 26 11 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 13 14 15 16 18 17 19 20 44 21 45 22 46 23 47 24 48 25 49 24 50 25 51 52 53 1.4215 1.3743 1.4422 0.973 1.2252 1.5218 1.5218 1.5219 1.5219 1.5202 1.5203 1.0971 1.516 1.0929 1.0926 1.0935 1.0946 1.0941 1.0936 1.0944 1.0948 1.0921 1.0937 1.0981 1.0924 1.0929 1.0982 1.0941 1.0935 1.5309 1.5304 1.5306 1.3759 1.3758 1.3757 1.3756 1.3949 1.0835 1.3949 1.0852 1.3948 1.0844 1.3949 1.0853 1.3948 1.0861 1.3949 1.0862 1.395 1.086 1.3948 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 5 5 5 6 6 7 4 4 4 9 9 10 4 4 4 11 11 27 4 4 4 29 29 30 4 4 4 32 32 33 5 5 5 35 35 36 5 5 5 38 38 39 1 1 1 6 6 41 2 2 2 13 13 14 1 1 3 12 12 16 12 12 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 43 6 7 8 7 8 8 9 10 26 10 26 26 11 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 6 41 42 41 42 42 13 14 15 14 15 15 3 12 12 16 18 18 17 19 19 20 44 44 21 45 45 22 46 46 23 47 47 24 48 48 25 49 49 24 50 50 25 51 51 22 52 52 23 53 53 116.0466 108.6061 109.4813 109.4609 109.478 109.47 109.4636 109.4736 108.4863 108.4882 107.4738 112.2741 110.0421 109.9344 109.28 110.2288 110.6187 109.019 108.6349 109.0235 110.1191 108.6242 109.6463 110.9623 109.1925 108.2644 110.1366 109.6198 108.5669 109.2507 111.0155 108.2171 114.3714 113.9994 108.1895 109.3463 105.2282 104.8849 114.2934 114.3059 108.1245 109.3507 105.0503 104.8546 109.5598 109.9066 104.7831 113.9717 111.6485 106.5436 98.7125 109.643 110.239 112.695 113.9947 110.8907 124.3121 110.7835 124.8808 118.5919 118.6096 122.7985 118.5839 118.5967 122.8195 118.599 123.1045 118.2811 118.5897 122.769 118.6395 118.6063 123.6173 117.7763 118.5908 122.5807 118.8227 120.0071 120.0222 119.9698 120.0007 120.0096 119.9897 119.9995 120.0399 119.9606 120.0034 120.0104 119.9859 119.9897 120.0064 120.0039 119.996 119.9966 120.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D136 D137 13 13 13 11 11 43 43 43 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 10 10 10 26 26 26 4 4 4 9 9 9 26 26 26 4 4 4 27 27 27 28 28 28 2 2 14 14 15 15 2 2 13 13 15 15 2 2 13 13 14 14 12 12 18 18 12 12 16 16 12 12 19 19 12 12 17 17 14 14 44 44 15 15 45 45 14 14 46 46 15 15 47 47 16 16 48 48 17 17 49 49 18 18 50 50 19 19 51 51 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 11 11 11 13 13 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 6 41 42 3 12 13 14 15 9 10 26 9 10 26 9 10 26 11 27 28 11 27 28 11 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 41 42 1 41 42 1 41 42 1 3 1 3 1 3 16 18 16 18 16 18 17 19 17 19 17 19 20 44 20 44 22 46 22 46 21 45 21 45 23 47 23 47 24 48 24 48 25 49 25 49 24 50 24 50 25 51 25 51 22 52 22 52 23 53 23 53 20 52 20 52 21 53 21 53 -90.005 35.9555 150.0832 0.0055 -178.3015 -74.2008 167.8204 45.4672 59.997 -62.2249 178.9494 -60.0014 177.7768 58.9511 179.9979 57.7761 -61.0496 178.7576 -61.4511 59.1997 -61.2496 58.5417 179.1925 58.7478 178.5391 -60.8101 79.3714 -42.3314 -160.4614 -40.6339 -162.3367 79.5333 -160.6252 77.672 -40.458 -78.9184 160.8484 42.824 41.0934 -79.1398 162.8358 161.0886 40.8554 -77.1689 56.7409 -70.1141 173.6373 176.6262 49.7712 -66.4773 -60.5805 172.5646 56.316 -58.5059 68.5619 -175.0903 -178.3901 -51.3224 65.0255 58.7558 -174.1765 -57.8286 -178.4372 57.9605 -62.8201 61.0292 -62.5731 176.6463 -57.6621 178.7356 57.955 55.1203 -123.175 170.7602 -7.5352 -61.7063 119.9984 178.0304 -1.945 69.1493 -110.8262 -60.0054 120.0192 -148.3852 31.6279 -38.4576 141.5555 89.9995 -89.9874 -179.9979 -1.4504 -0.0236 178.5239 179.9978 -0.1424 0.0235 179.8832 -179.9975 0.4865 -0.0112 -179.5271 179.9975 0.8871 0.0112 -179.0992 0.0119 179.6793 -178.6065 1.0609 0.0092 -179.8903 179.5454 -0.3541 -0.0116 179.9776 -179.8796 0.1096 -0.0092 -179.8014 179.1353 -0.657 -0.001 179.9221 -179.6686 0.2545 -0.0076 179.9751 179.8919 -0.1255 0.0009 -179.9223 -179.9883 0.0885 0.0076 -179.9751 179.7999 -0.1828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 318 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= 21321 NPrTT= 107562 LenC2= 18192 LenP2D= 55609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 8.17D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00083 0.00231 0.00285 0.00328 0.00382 0.00413 0.00534 0.00553 0.00838 0.00968 0.01494 0.01610 0.01806 0.02139 0.02149 0.02156 0.02157 0.02157 0.02158 0.02160 0.02161 0.02200 0.02204 0.02237 0.02254 0.02294 0.02313 0.02369 0.02400 0.02517 0.03622 0.03777 0.04313 0.04770 0.04883 0.05034 0.05055 0.05153 0.05250 0.05398 0.05610 0.05647 0.05776 0.05800 0.05895 0.05943 0.05978 0.06275 0.06734 0.07118 0.08420 0.08828 0.09221 0.11590 0.12364 0.13957 0.14390 0.14812 0.15172 0.15608 0.15798 0.15907 0.15926 0.15972 0.15997 0.15998 0.15999 0.15999 0.16000 0.16002 0.16009 0.16009 0.16019 0.16030 0.16035 0.16054 0.16090 0.16115 0.16202 0.16278 0.16547 0.17421 0.18682 0.19334 0.20270 0.21911 0.21943 0.22005 0.22023 0.22083 0.22718 0.23603 0.24027 0.24898 0.25464 0.27107 0.27884 0.29204 0.29888 0.29964 0.30308 0.30435 0.30535 0.31185 0.31620 0.32694 0.33667 0.33895 0.33910 0.34008 0.34268 0.34284 0.34319 0.34354 0.34400 0.34403 0.34474 0.34504 0.34511 0.34593 0.34658 0.34857 0.35064 0.35185 0.35263 0.35265 0.35268 0.35272 0.35276 0.35358 0.35420 0.35616 0.35681 0.35958 0.38332 0.40081 0.42486 0.42536 0.43405 0.43574 0.45294 0.46372 0.46462 0.46505 0.47180 0.48708 0.49203 0.49516 0.50051 0.52703 0.55157 0.92388 RFO step: Lambda=-5.33585698D-08. 1 2 3 0.00184073 0.00000162 0.00000000 0.00000107 0.00000012 0.00000012 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 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 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2.08629 2.08444 2.07751 2.93152 2.90707 2.93313 2.66937 2.67997 2.68310 2.67496 2.67231 2.06770 2.67067 2.07275 2.66368 2.07028 2.67088 2.06765 2.66837 2.06968 2.67283 2.07120 2.67415 2.06980 2.67113 2.06966 2.06982 2.06961 2.00045 1.90478 1.92082 1.89239 1.90915 1.93564 1.91701 1.88826 1.95185 1.96633 1.78008 1.93960 1.90982 1.90900 2.00106 1.85992 1.86881 1.90300 1.93073 1.89675 1.91730 1.89414 1.90977 1.94123 1.89981 1.90136 1.92121 1.90384 1.90201 1.90942 1.91956 1.90764 1.98533 1.96618 1.87436 1.90395 1.86424 1.86267 1.99214 1.96402 1.87316 1.90893 1.85702 1.86033 1.88448 1.89248 1.82262 1.96287 1.96853 1.92551 1.90891 1.84660 1.94415 1.92262 1.84135 2.00020 2.11383 1.92934 2.23720 2.14221 2.05460 2.08630 2.12552 2.07376 2.08357 2.09544 2.10257 2.08507 2.09827 2.09633 2.08776 2.10035 2.08706 2.09512 2.09826 2.07800 2.10665 2.10024 2.08829 2.09462 2.09870 2.09113 2.09304 2.09550 2.09248 2.09516 2.10077 2.08752 2.09481 2.08851 2.09743 2.09721 2.08666 2.09884 2.09753 -1.36399 0.76721 2.82026 -0.02497 3.04238 -0.85673 -2.92721 1.17190 1.16317 -1.03637 -3.08095 -0.95680 3.12685 1.08227 -3.01240 1.07124 -0.97333 -3.06304 -0.95602 1.07132 -0.96909 1.13793 -3.11791 1.11725 -3.05891 -1.03156 1.48226 -0.64351 -2.71624 -0.62856 -2.75434 1.45612 -2.73205 1.42536 -0.64737 -1.11748 3.07052 0.98902 0.99246 -1.10273 3.09895 3.10752 1.01233 -1.06917 0.94757 -1.23072 3.00652 -3.12152 0.98337 -1.06257 -1.01151 3.09339 1.04744 -0.95304 1.23584 -3.00622 3.12402 -0.97028 1.07084 1.01352 -3.08078 -1.03966 2.64091 0.55365 -1.63757 0.55781 -1.52945 2.56252 -1.52709 2.66884 0.47762 0.51260 -2.70988 2.53519 -0.68729 -1.58035 1.48036 -2.25886 0.86941 1.96297 -1.19195 -0.10987 3.01840 -2.85488 0.31497 -0.78532 2.38454 1.33271 -1.78062 3.13279 0.00686 0.00475 -3.12118 -3.13445 -0.03185 -0.00574 3.09686 -3.12721 -0.02969 -0.01404 3.08348 3.12921 0.01258 0.01519 -3.10144 0.00112 -3.13212 3.12720 -0.00603 0.00092 3.11571 -3.09682 0.01798 0.00085 3.13298 -3.10158 0.03055 -0.00325 -3.13114 3.11297 -0.01492 -0.00602 -3.13819 3.12719 -0.00498 0.01108 3.13410 -3.10368 0.01934 0.00503 3.13720 -3.12708 0.00509 -0.00994 -3.13297 3.11790 -0.00514 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000010 0.008294 0.001841 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.268619e-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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 11 13 12 43 13 5 6 7 8 9 10 26 11 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 13 14 15 16 18 17 19 20 44 21 45 22 46 23 47 24 48 25 49 24 50 25 51 52 53 1.4799 1.4205 1.4672 0.9938 1.2484 1.5977 1.5391 1.5377 1.5276 1.5398 1.5393 1.1073 1.549 1.1002 1.1007 1.0988 1.1002 1.0994 1.0983 1.1004 1.1011 1.1011 1.1037 1.1041 1.1019 1.1032 1.104 1.103 1.0994 1.5513 1.5384 1.5521 1.4126 1.4182 1.4198 1.4155 1.4141 1.0942 1.4133 1.0968 1.4096 1.0955 1.4134 1.0942 1.4121 1.0952 1.4144 1.096 1.4151 1.0953 1.4135 1.0952 1.0953 1.0952 -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 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 11 12 5 5 5 6 6 7 4 4 4 9 9 10 4 4 4 11 11 27 4 4 4 29 29 30 4 4 4 32 32 33 5 5 5 35 35 36 5 5 5 38 38 39 1 1 1 6 6 41 2 2 2 13 13 14 1 1 3 12 12 16 12 12 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 43 6 7 8 7 8 8 9 10 26 10 26 26 11 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 6 41 42 41 42 42 13 14 15 14 15 15 3 12 12 16 18 18 17 19 19 20 44 44 21 45 45 22 46 46 23 47 47 24 48 48 25 49 49 24 50 50 25 51 51 22 52 52 23 53 53 114.6237 109.1343 110.0566 108.4258 109.3882 110.9196 109.8265 108.1797 111.8323 112.662 101.9917 111.1399 109.4193 109.3726 114.664 106.5709 107.06 109.0332 110.6238 108.6731 109.8536 108.5208 109.4228 111.2299 108.8515 108.9376 110.084 109.0813 108.9774 109.4036 109.9794 109.295 113.7422 112.6653 107.3956 109.087 106.8187 106.7129 114.1374 112.538 107.3273 109.3672 106.3962 106.5911 107.9798 108.4394 104.4261 112.4694 112.7802 110.3147 109.3712 105.7981 111.387 110.1519 105.5145 114.6053 121.1127 110.541 128.1852 122.7385 117.7201 119.5372 121.79 118.8111 119.3793 120.0593 120.4707 119.4639 120.2221 120.1138 119.6161 120.3395 119.5781 120.0447 120.2213 119.0614 120.7018 120.335 119.6497 120.0136 120.2465 119.8139 119.9219 120.0648 119.8897 120.0433 120.3657 119.6075 120.0223 119.6627 120.1733 120.1618 119.5571 120.2564 120.1778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D135 D136 13 13 13 11 11 43 43 43 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 10 10 10 26 26 26 4 4 4 9 9 9 26 26 26 4 4 4 27 27 27 28 28 28 2 2 14 14 15 15 2 2 13 13 15 15 2 2 13 13 14 14 12 12 18 18 12 12 16 16 12 12 19 19 12 12 17 17 14 14 44 44 15 15 45 45 14 14 46 46 15 15 47 47 16 16 48 48 17 17 49 49 18 18 50 50 19 19 51 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 11 11 11 13 13 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 6 41 42 3 12 13 14 15 9 10 26 9 10 26 9 10 26 11 27 28 11 27 28 11 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 41 42 1 41 42 1 41 42 1 3 1 3 1 3 16 18 16 18 16 18 17 19 17 19 17 19 20 44 20 44 22 46 22 46 21 45 21 45 23 47 23 47 24 48 24 48 25 49 25 49 24 50 24 50 25 51 25 51 22 52 22 52 23 53 23 53 20 52 20 52 21 53 21 -78.1244 44.0003 161.6232 -1.4286 174.3181 -49.122 -167.742 67.1221 66.7433 -59.2925 -176.4326 -54.7421 179.2221 62.082 -172.5089 61.4553 -55.6848 -175.4606 -54.7275 61.423 -55.4748 65.2583 -178.5912 64.0554 -175.2115 -59.061 84.8532 -36.9488 -155.7021 -36.1002 -157.9021 83.3446 -156.6119 81.5862 -37.1672 -63.9685 175.9803 56.7255 56.9193 -63.1319 177.6133 178.1106 58.0594 -61.1954 54.4226 -70.3844 172.3953 -178.7131 56.4798 -60.7404 -57.8218 177.3711 60.1509 -54.5772 70.8312 -172.2118 179.0149 -55.5766 61.3803 58.0962 -176.4954 -59.5384 151.231 31.6218 -93.9112 31.8648 -87.7444 146.7226 -87.588 152.8028 27.2698 29.358 -155.2756 145.2343 -39.3993 -90.5604 84.806 -129.549 49.6987 112.3507 -68.4016 -6.4285 172.8192 -163.5315 18.089 -44.9503 136.6702 76.4068 -101.9726 179.5123 0.4127 0.2777 -178.8219 -179.6051 -1.8369 -0.3324 177.4358 -179.1707 -1.7014 -0.8003 176.6691 179.2861 0.7109 0.8668 -177.7084 0.0609 -179.4587 179.1696 -0.35 0.0505 178.5191 -177.4314 1.0371 0.0477 179.5021 -177.7101 1.7443 -0.1849 -179.4023 178.3666 -0.8507 -0.3462 -179.8051 179.1717 -0.2872 0.6349 179.5696 -177.832 1.1027 0.2914 179.7503 -179.1622 0.2967 -0.5689 -179.5045 178.6452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2295999999998 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -19.7760 -0.1768 0.2499 19.7783 -37.3242 -130.7131 -129.6538 12.3883 -0.0342 -0.7308 61.9061 -31.4828 -30.4234 12.3883 -0.0342 -0.7308 -380.6663 49.0464 0.9625 12.9804 -89.6742 4.7528 -10.5219 -0.6851 2.4795 25.4581 -6740.7040 -2694.5163 -1249.6833 -31.7643 24.1760 177.9942 -33.4940 -40.6054 28.0691 -1729.7775 -1536.8743 -675.3286 35.2557 19.1816 -9.4401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:9,10,7,8,24,25,20,22,21,23,16,18,17,19,6,11,5,14,15,13,12,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,22.4,23.1/rA:53OOO1N4CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s1s6;s2;s1s3s12;s12;s12;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3143699 0.1374501 0.1152566 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= 296 296 297 297 297 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 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 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= 21321 NPrTT= 107562 LenC2= 18368 LenP2D= 56196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 9.33D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 297 297 297 297 297 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1095.23631484186 -1095.25667519813 -0.020360356270 -1095.57171303551 -0.315037837376 -1095.55088360733 0.020829428179 -1095.71664834462 -0.165764737298 -1095.73056255141 -0.013914206784 -1095.73123623441 -0.000673683003 -1095.73156308749 -0.000326853074 -1095.73157481619 -0.000011728702 -1095.73129808097 0.000276735222 -1095.73129798563 0.000000095336 -1095.73129886424 -0.000000878606 -1095.73129906680 -0.000000202563 -1095.73129910121 -0.000000034408 -1095.73129910231 -0.000000001105 -1095.73129910239 -0.000000000072 -1095.73129910247 -0.000000000088 -1095.73129910 17 1.091939881157e+03 -7.076891556167e+03 2.616190942834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931822. IVT= 303848 IEndB= 303848 NGot= 4160749568 MDV= 3057284815 LenX= 3057284815 LenY= 3057190738 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.78046394e+00 -6.95473599e-02 9.83185744e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 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 1 1 0.000975441 0.020722197 0.010173437 0.027092970 -0.010992894 0.020757909 -0.018459454 -0.027878488 -0.015618107 0.005069188 -0.006647235 0.010314488 0.006679468 0.011764956 -0.008433130 0.009056779 -0.005789629 0.006433000 -0.001733803 -0.006035160 0.003916044 -0.001978994 -0.005469937 0.004615891 -0.008957398 0.004675195 -0.018209544 -0.013614991 0.012548230 -0.010541592 -0.011726568 -0.010452731 0.019860104 -0.001531189 0.005607505 0.003076286 0.032083583 0.011512587 -0.021989085 -0.035973934 0.020158732 0.024758567 -0.007183466 -0.045405899 0.009596440 0.003084150 -0.004853264 -0.024578606 -0.012680208 0.013317773 -0.018470834 0.019794084 -0.012051079 0.015701244 0.013912836 0.017302379 0.013076939 -0.000342593 -0.000589608 -0.012666855 -0.007473650 0.003417103 -0.011186138 0.009775261 -0.005557418 0.003281488 0.006505761 0.008955619 0.005678994 0.010746948 -0.006948951 -0.004845091 -0.000315653 0.013476124 -0.004271715 -0.003725405 -0.004421004 0.002744106 -0.001097657 -0.002394166 -0.004266570 -0.003506470 0.003541448 0.000170581 0.001139066 -0.001196408 -0.001809165 -0.003172997 -0.001433026 -0.002584189 0.001478884 -0.001799824 0.002015234 -0.001014132 0.002197220 0.000756336 0.001092117 -0.001530126 0.002251982 -0.004211408 0.001156948 -0.000088418 0.001065181 -0.005411881 -0.000493271 0.004223326 0.002538650 0.001157309 -0.003619100 0.001670240 -0.002837216 -0.001959563 0.000574425 0.005006739 0.005621737 0.001046973 -0.000273858 -0.003126339 0.001069423 -0.003610147 0.001959126 -0.006062086 -0.006157485 -0.002000529 0.003676905 0.005151502 -0.009532739 0.010063150 0.008554366 -0.005446588 0.004831227 -0.001610037 -0.002856675 -0.007550691 -0.002760210 -0.006533007 0.003975069 0.004560115 0.002138917 -0.005852148 0.003985698 0.000470456 -0.000335967 -0.006319486 -0.002891992 0.002521819 -0.005661453 0.004434626 -0.002758333 0.003537086 0.003322529 0.004247515 0.002987710 0.004886542 -0.003166370 -0.002950164 0.000057525 0.006014908 -0.001887228 0.045405899 0.010228494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1095.76700985288 -1095.76716826912 -0.000158416238 -1095.76716822436 0.000000044753 -1095.76740225945 -0.000234035090 -1095.76739995645 0.000002302998 -1095.76740324984 -0.000003293387 -1095.76740322949 0.000000020346 -1095.76740330965 -0.000000080151 -1095.76740331053 -0.000000000884 -1095.76740331092 -0.000000000392 -1095.76740331094 -0.000000000013 -1095.76740331 11 1.090184254114e+03 -7.066474304431e+03 2.612080447872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931822. IVT= 303848 IEndB= 303848 NGot= 4160749568 MDV= 3057284815 LenX= 3057284815 LenY= 3057190738 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.939858 -18.891370 -18.857131 -14.278883 -10.151085 -10.117361 -10.107243 -10.104722 -10.099580 -10.088191 -10.085147 -10.040504 -10.037375 -10.014394 -10.000975 -9.999659 -9.995943 -9.995004 -9.994745 -9.994128 -9.977152 -9.976522 -9.974567 -9.974298 -9.974076 -1.141045 -1.074818 -1.062553 -1.032861 -0.881347 -0.873301 -0.858829 -0.850371 -0.830864 -0.808749 -0.785866 -0.771094 -0.766189 -0.758796 -0.744692 -0.742425 -0.711360 -0.684097 -0.653288 -0.639327 -0.635023 -0.621196 -0.619037 -0.613862 -0.610170 -0.596419 -0.587088 -0.570497 -0.568884 -0.557438 -0.542987 -0.540155 -0.532791 -0.526471 -0.520082 -0.512602 -0.511531 -0.508252 -0.504004 -0.496312 -0.492415 -0.486880 -0.485201 -0.478554 -0.476888 -0.469678 -0.464125 -0.461074 -0.459592 -0.455083 -0.449252 -0.443013 -0.440341 -0.413229 -0.409771 -0.397170 -0.395339 -0.390618 -0.388450 -0.375553 -0.369080 -0.358209 -0.324717 -0.319048 -0.311946 -0.296882 -0.294099 -0.177751 -0.141493 -0.135854 -0.128900 -0.116881 -0.104325 -0.097903 -0.088654 -0.083048 -0.079085 -0.067651 -0.064004 -0.056781 -0.047732 -0.034865 -0.029090 -0.023059 -0.018993 -0.005748 0.000506 0.002830 0.006845 0.009139 0.015176 0.021703 0.026333 0.029335 0.031601 0.035628 0.039329 0.040807 0.046368 0.053936 0.057203 0.063733 0.065084 0.069235 0.074795 0.077968 0.079300 0.083097 0.088110 0.092235 0.095409 0.103305 0.105116 0.112371 0.117674 0.129157 0.130807 0.137541 0.140495 0.145755 0.146457 0.152654 0.159912 0.167311 0.173170 0.174821 0.179469 0.185586 0.187596 0.188492 0.191842 0.192709 0.200988 0.205752 0.210312 0.220139 0.226845 0.231521 0.235767 0.242572 0.247582 0.257298 0.260085 0.267445 0.269636 0.277617 0.280576 0.282426 0.284749 0.290585 0.293537 0.299161 0.304586 0.306817 0.311922 0.313892 0.319848 0.321523 0.332131 0.344432 0.349028 0.352360 0.353919 0.357504 0.361358 0.369916 0.374016 0.381173 0.390053 0.398927 0.405902 0.414765 0.423328 0.436308 0.448694 0.457395 0.466720 0.487673 0.500538 0.509400 0.513825 0.528639 0.537389 0.545896 0.553853 0.558797 0.562653 0.573701 0.589078 0.595139 0.609773 0.617921 0.637661 0.645676 0.650336 0.672069 0.687385 0.700977 0.709155 0.734713 0.745338 0.749685 0.761263 0.783997 0.788497 0.800951 0.811532 0.821152 0.838713 0.848255 0.851485 0.856108 0.861690 0.871693 0.885141 0.891388 0.900978 0.907356 0.911553 0.931004 0.935972 0.948286 0.958518 0.975496 0.976624 0.985549 0.993663 0.998346 1.010237 1.016571 1.026822 1.051889 1.055253 1.064307 1.085579 1.099893 1.113952 1.123657 1.138767 1.148729 1.160958 1.164387 1.184714 1.213017 1.222375 1.232144 1.250962 1.293972 1.313489 1.329742 1.412336 1.436060 1.448220 1.630247 1.668466 1.728394 22.203727 22.294478 22.312493 22.367295 22.379621 22.412720 22.430786 22.467217 22.471376 22.477148 22.487468 22.490068 22.497417 22.504425 22.567012 22.591081 22.596490 22.616897 22.637428 22.692118 22.711683 31.303437 41.388658 41.454935 41.484289 29.115521 29.115804 29.116766 22.050492 15.955084 15.960280 15.958147 15.956192 15.955726 15.955574 15.957802 15.955729 15.955573 15.953792 15.954089 15.955639 15.955855 15.955629 15.954128 15.954532 15.954155 15.954309 15.955500 15.955649 15.956044 2.453794 1.805932 2.772343 2.491190 1.425620 1.539087 1.554629 1.514342 1.395674 1.650694 1.553728 1.404797 1.611975 1.629207 1.605069 1.580031 1.660973 1.389019 1.640716 1.460168 1.473509 1.223260 1.204639 1.447549 1.390045 1.495574 1.505068 1.025014 1.248101 1.283934 1.604585 1.363771 1.275849 1.258791 1.308409 1.372751 1.332690 1.201634 1.264880 1.371061 1.393042 1.246665 1.364483 1.357869 1.299934 1.417802 1.220460 1.202881 1.241698 1.395584 1.509729 1.308809 2.004622 1.220708 1.642025 1.731541 1.535011 1.514463 1.719770 1.550502 1.513813 2.296097 1.901050 1.153196 1.683720 1.196720 1.211824 2.261469 1.922800 1.408781 1.478542 1.613590 1.426388 1.910271 1.885944 1.499555 1.662205 1.260882 1.175815 1.181414 1.207329 1.312822 1.596012 1.146856 1.565680 1.260897 1.469670 1.397171 1.415653 1.667314 1.230814 1.575912 1.252855 1.213979 1.241875 1.336209 1.816007 1.471987 1.549472 1.384645 1.260088 1.579583 1.377662 1.188262 1.401139 1.400522 1.462079 1.436311 1.431954 1.441173 1.569768 1.502745 1.810282 1.677094 1.719446 1.639441 1.465987 1.630938 1.516782 1.548738 1.109322 1.496986 1.445789 1.460603 1.455520 1.615041 1.707751 1.736513 1.399203 1.560873 1.382693 1.446417 1.356318 1.525297 1.525107 1.583878 1.484809 1.342816 1.591549 1.549650 1.655874 1.716998 1.745456 1.922917 2.165736 1.680401 1.755112 1.660965 1.776866 1.772768 1.844938 1.651328 1.629173 1.643148 1.841296 1.764182 1.912083 1.732870 1.710609 1.800276 2.228234 2.098828 2.266473 1.945049 1.835139 2.049783 1.887914 1.911095 1.807296 2.098960 2.012315 1.735621 2.573952 1.949347 1.957612 1.798493 1.971988 2.201295 2.237773 2.085355 2.271901 2.901502 2.316080 2.409864 2.116825 2.768563 2.595359 2.155394 2.210772 2.098300 2.046256 2.437724 2.371001 2.676449 2.443823 2.695173 2.462412 2.748445 2.516180 2.795165 2.880239 2.744802 2.922500 2.892600 2.840225 2.893644 2.871151 2.879835 2.930891 2.935873 2.935603 2.913872 2.984575 3.010206 2.928112 2.976109 2.841530 2.818528 2.877623 2.962279 2.793658 2.667164 2.995796 2.839711 2.716328 2.788334 2.642611 2.923290 2.778323 2.792436 2.646618 2.796106 2.632673 2.822768 2.636727 2.721516 2.641667 2.676032 2.807638 2.734526 2.770996 2.805769 2.887840 2.847922 2.844368 2.831961 2.936593 2.830289 2.848009 3.536740 4.059158 3.160738 2.995331 5.080901 5.217482 5.297556 57.407483 57.397599 57.405934 57.397650 57.410476 57.398005 57.398777 57.399246 57.392363 57.404756 57.382758 57.404743 57.403394 57.400407 57.402371 57.399581 57.397648 57.396164 57.395633 57.383311 57.382501 80.068255 105.847257 105.840177 105.842459 1.090184254114D+03 PT16950.800S 2017-05-13T19:34:02.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13228 0.85933 0.94293 0.89053 0.99736 1.22857 1.23755 0.16144 0.39533 0.39323 1.13228 0.85944 0.93923 0.93416 1.24548 1.23561 0.98327 0.45125 0.42390 0.25581 1.13249 0.85914 0.97627 0.84674 1.28924 1.05199 1.05267 0.40671 0.24852 0.31647 1.15945 0.83079 0.83019 0.77467 1.00087 0.99867 1.00260 0.16212 0.14856 0.15554 1.17442 0.81400 0.74185 0.53680 0.88012 0.89118 0.80644 0.12788 0.05311 0.01191 1.17429 0.81403 0.73781 0.63166 0.74445 0.94140 0.96560 0.01626 0.17776 0.17336 1.17426 0.81420 0.73846 0.71509 0.99152 0.71078 0.98491 0.21613 0.03659 0.21539 1.17426 0.81420 0.73814 0.71493 0.93358 0.98520 0.76791 0.19694 0.21142 0.07371 1.17414 0.81431 0.72158 0.71687 0.93058 0.94874 0.87509 0.19833 0.22150 0.13326 1.17414 0.81431 0.72133 0.71643 0.94934 0.85661 0.94870 0.22279 0.09692 0.23365 1.17423 0.81413 0.73844 0.64542 0.74879 0.95540 0.94813 0.03973 0.15450 0.14834 1.17437 0.81352 0.73163 0.71359 0.88682 0.92685 0.73943 0.09650 0.04882 0.00198 1.17459 0.81367 0.80853 0.25005 0.87634 0.82845 0.75340 0.05918 0.09757 0.15515 1.17429 0.81379 0.75320 0.35502 0.86509 0.83212 0.93803 -0.07501 0.08501 -0.19129 1.17431 0.81379 0.75521 0.36377 0.85168 0.88332 0.89562 -0.00248 -0.13961 -0.04752 1.17430 0.81396 0.75237 0.51521 0.89636 0.82667 0.93230 0.15742 0.19181 0.08467 1.17429 0.81398 0.74957 0.52395 0.84146 0.93417 0.88470 0.22993 0.09188 0.16822 1.17431 0.81399 0.75171 0.53964 0.87513 0.80453 0.96975 0.06988 0.16177 0.24730 1.17430 0.81399 0.74947 0.54431 0.83001 0.92491 0.89895 0.19716 0.05250 0.25424 1.17437 0.81408 0.75504 0.52140 0.87308 0.80422 0.94968 0.04866 0.16212 0.15926 1.17437 0.81407 0.75472 0.52364 0.82197 0.92172 0.88281 0.19581 -0.00545 0.17961 1.17438 0.81408 0.75575 0.51953 0.88625 0.80678 0.93140 0.14796 0.19590 -0.00775 1.17439 0.81408 0.75720 0.52519 0.81646 0.93296 0.87242 0.18433 0.06767 0.07791 1.17439 0.81411 0.75705 0.52752 0.88765 0.80875 0.92720 0.14592 0.19971 -0.00219 1.17438 0.81412 0.75653 0.52960 0.81258 0.94575 0.86731 0.13549 0.14072 0.06788 0.51695 0.19335 0.51367 0.18091 0.51322 0.19138 0.50892 0.19391 0.51037 0.21921 0.51156 0.22592 0.51068 0.20288 0.51177 0.22038 0.51021 0.21323 0.51475 0.22208 0.51299 0.24278 0.50624 0.22036 0.51533 0.22358 0.51306 0.24224 0.50608 0.22014 0.51428 0.21889 0.52135 0.20534 0.48921 0.13946 0.52344 0.25135 0.52388 0.25216 0.51519 0.19254 0.51540 0.19493 0.52009 0.24300 0.52078 0.24236 0.51974 0.23835 0.51861 0.23305 0.51927 0.23733 0.51853 0.23257 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O 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 H H -0.238555 -0.460442 -0.180238 -0.063454 -0.037691 -0.376607 -0.597335 -0.610301 -0.734398 -0.734201 -0.367115 -0.133520 0.183057 0.449737 0.451909 -0.345064 -0.412154 -0.408012 -0.439828 -0.261914 -0.263271 -0.224285 -0.222588 -0.240117 -0.244365 0.289694 0.305420 0.295403 0.297161 0.270424 0.262527 0.286437 0.267849 0.276560 0.263169 0.244237 0.273400 0.261092 0.244699 0.273785 0.266831 0.273308 0.371322 0.225218 0.223958 0.292278 0.289666 0.236908 0.236861 0.241917 0.248335 0.243398 0.248898 1.00000 -10.11736 -10.10724 -10.10472 -10.09958 -10.08819 -10.08515 -10.04050 -10.03737 -10.01439 -10.00098 -9.99966 -9.99594 -9.99500 -9.99475 -9.99413 -9.97715 -9.97652 -9.97457 -9.97430 -9.97408 -1.14105 -1.07482 -1.06255 -1.03286 -0.88135 -0.87330 -0.85883 -0.85037 -0.83086 -0.80875 -0.78587 -0.77109 -0.76619 -0.75880 -0.74469 -0.74243 -0.71136 -0.68410 -0.65329 -0.63933 -0.63502 -0.62120 -0.61904 -0.61386 -0.61017 -0.59642 -0.58709 -0.57050 -0.56888 -0.55744 -0.54299 -0.54015 -0.53279 -0.52647 -0.52008 -0.51260 -0.51153 -0.50825 -0.50400 -0.49631 -0.49242 -0.48688 -0.48520 -0.47855 -0.47689 -0.46968 -0.46412 -0.46107 -0.45959 -0.45508 -0.44925 -0.44301 -0.44034 -0.41323 -0.40977 -0.39717 -0.39534 -0.39062 -0.38845 -0.37555 -0.36908 -0.35821 -0.32472 -0.31905 -0.31195 -0.29688 -0.29410 -0.17775 -0.14149 -0.13585 -0.12890 -0.11688 -0.10432 -0.09790 -0.08865 -0.08305 -0.07909 -0.06765 -0.06400 -0.05678 -0.04773 -0.03487 -0.02909 -0.02306 -0.01899 -0.00575 0.00051 0.00283 0.00685 0.00914 0.01518 0.02170 0.02633 0.02934 0.03160 0.03563 0.03933 0.04081 0.04637 0.05394 0.05720 0.06373 0.06508 0.06923 0.07480 0.07797 0.07930 0.08310 0.08811 0.09223 0.09541 0.10331 0.10512 0.11237 0.11767 0.12916 0.13081 0.13754 0.14050 0.14576 0.14646 0.15265 0.15991 0.16731 0.17317 0.17482 0.17947 0.18559 0.18760 0.18849 0.19184 0.19271 0.20099 0.20575 0.21031 0.22014 0.22685 0.23152 0.23577 0.24257 0.24758 0.25730 0.26009 0.26745 0.26964 0.27762 0.28058 0.28243 0.28475 0.29058 0.29354 0.29916 0.30459 0.30682 0.31192 0.31389 0.31985 0.32152 0.33213 0.34443 0.34903 0.35236 0.35392 0.35750 0.36136 0.36992 0.37402 0.38117 0.39005 0.39893 0.40590 0.41477 0.42333 0.43631 0.44869 0.45739 0.46672 0.48767 0.50054 0.50940 0.51382 0.52864 0.53739 0.54590 0.55385 0.55880 0.56265 0.57370 0.58908 0.59514 0.60977 0.61792 0.63766 0.64568 0.65034 0.67207 0.68738 0.70098 0.70916 0.73471 0.74534 0.74969 0.76126 0.78400 0.78850 0.80095 0.81153 0.82115 0.83871 0.84826 0.85149 0.85611 0.86169 0.87169 0.88514 0.89139 0.90098 0.90736 0.91155 0.93100 0.93597 0.94829 0.95852 0.97550 0.97662 0.98555 0.99366 0.99835 1.01024 1.01657 1.02682 1.05189 1.05525 1.06431 1.08558 1.09989 1.11395 1.12366 1.13877 1.14873 1.16096 1.16439 1.18471 1.21302 1.22238 1.23214 1.25096 1.29397 1.31349 1.32974 1.41234 1.43606 1.44822 1.63025 1.66847 1.72839 22.20373 22.29448 22.31249 22.36729 22.37962 22.41272 22.43079 22.46722 22.47138 22.47715 22.48747 22.49007 22.49742 22.50442 22.56701 22.59108 22.59649 22.61690 22.63743 22.69212 22.71168 31.30344 41.38866 41.45494 41.48429 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13243 0.85924 0.95165 0.90331 1.00310 1.23462 1.16971 0.23045 0.44179 0.33587 1.13238 0.85934 0.94719 0.93420 1.15605 1.29845 0.97824 0.38670 0.47327 0.25907 1.13251 0.85912 0.97287 0.86637 1.24055 1.03362 1.10999 0.38277 0.30940 0.31559 1.15953 0.83078 0.83085 0.79682 0.98692 0.98963 0.98716 0.16951 0.18620 0.17317 1.17453 0.81398 0.74158 0.56037 0.87022 0.85430 0.80384 0.09194 0.07148 0.02107 1.17435 0.81404 0.73707 0.65169 0.82127 0.88315 0.91974 0.08221 0.11431 0.16409 1.17428 0.81419 0.73702 0.72836 0.97471 0.78682 0.91256 0.20649 0.09301 0.18101 1.17428 0.81421 0.73714 0.71404 0.86751 0.95867 0.84917 0.13414 0.20337 0.12475 1.17418 0.81431 0.72105 0.72689 0.91335 0.94024 0.87803 0.17107 0.20936 0.14977 1.17419 0.81433 0.72191 0.71917 0.93137 0.86966 0.92970 0.20021 0.13046 0.21362 1.17437 0.81415 0.74185 0.66305 0.70479 0.92964 0.96306 0.04351 0.13036 0.16494 1.17445 0.81356 0.73016 0.70684 0.85990 0.89643 0.76648 0.06845 0.07201 0.02097 1.17474 0.81364 0.81096 0.32235 0.87795 0.76094 0.76444 0.07024 0.12855 0.10086 1.17436 0.81387 0.75167 0.39081 0.82735 0.86642 0.89901 0.03356 -0.06595 -0.12997 1.17439 0.81379 0.74896 0.45060 0.82231 0.88081 0.87954 0.09876 -0.12713 -0.07350 1.17438 0.81398 0.75268 0.57181 0.83918 0.89655 0.88012 0.11384 0.18855 0.14785 1.17436 0.81399 0.74850 0.56087 0.80722 0.93725 0.87775 0.24364 0.13491 0.11670 1.17438 0.81400 0.75372 0.54671 0.84656 0.86433 0.90261 0.14740 0.08572 0.20040 1.17439 0.81401 0.75199 0.56838 0.80376 0.90169 0.90566 0.20521 0.02975 0.24184 1.17441 0.81412 0.75582 0.53247 0.83975 0.86854 0.89688 0.14420 0.04430 0.16731 1.17441 0.81411 0.75384 0.53760 0.80059 0.90924 0.89480 0.22477 -0.03800 0.17764 1.17441 0.81413 0.75548 0.53621 0.83479 0.88776 0.88260 0.10715 0.17158 0.07115 1.17442 0.81412 0.75661 0.54031 0.79536 0.93281 0.87252 0.18066 0.11686 0.03707 1.17443 0.81414 0.75767 0.54418 0.84614 0.87771 0.87422 0.18520 0.10667 0.04886 1.17443 0.81414 0.75687 0.54732 0.78934 0.93283 0.87738 0.16349 0.10438 0.07463 0.51455 0.22754 0.51015 0.17716 0.51293 0.20273 0.50230 0.17472 0.50919 0.22334 0.50974 0.23752 0.50953 0.22117 0.50961 0.22025 0.50704 0.22519 0.51086 0.22871 0.50785 0.25016 0.50338 0.23542 0.51076 0.25016 0.50824 0.24827 0.50308 0.23025 0.50990 0.23953 0.51284 0.21399 0.48056 0.15651 0.51500 0.23323 0.51440 0.21742 0.51443 0.23766 0.51005 0.20220 0.51486 0.24846 0.51527 0.24920 0.51487 0.24923 0.51373 0.24057 0.51450 0.24423 0.51399 0.24051 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O 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 H H -0.262161 -0.424898 -0.222777 -0.110565 -0.003305 -0.361933 -0.608462 -0.577287 -0.698255 -0.704623 -0.329699 -0.109237 0.175319 0.438856 0.331470 -0.378944 -0.415193 -0.335855 -0.396685 -0.237797 -0.249005 -0.235261 -0.220750 -0.229237 -0.234816 0.257911 0.312691 0.284346 0.322978 0.267469 0.252739 0.269308 0.270144 0.267771 0.260435 0.241995 0.261203 0.239081 0.243489 0.266676 0.250570 0.273178 0.362926 0.251769 0.268187 0.247907 0.287753 0.236682 0.235530 0.235894 0.245696 0.241278 0.245497 1.00000 -7.21917867e+00 -3.25271127e-01 1.43750219e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -18.3493 -0.8268 0.3654 18.3716 -52.1903 -122.9581 -131.0043 6.8017 -8.0938 -6.9617 49.8606 -20.9071 -28.9534 6.8017 -8.0938 -6.9617 -318.4660 29.7205 10.1576 35.1909 -77.0362 -17.0150 -13.5491 6.2433 7.3246 20.9996 -6439.5499 -2756.6862 -1371.5167 157.4231 -63.0825 291.5663 153.4318 90.0172 225.6566 -1584.7730 -1473.3997 -698.5311 78.1168 73.9555 79.5505 0 -1095.7674033 8.342E-9 2.128E-5 37.0701196,-15.5439488,-21.5261708,5.0568756,-6.0175131,-5.1758616 C01[X(C21H28N1O3)] -6.6873 -0.2687455 0.1311983 @ 0.000100039 0.000043131 -0.000021120 -0.000009784 0.000010431 0.000014586 -0.000008584 -0.000037049 -0.000053797 -0.000014622 -0.000015797 0.000086994 -0.000029352 0.000009936 0.000005338 -0.000001838 0.000005925 -0.000037346 0.000012602 -0.000021347 -0.000014377 -0.000002368 -0.000007823 -0.000019100 0.000020876 0.000017453 -0.000004652 -0.000007226 -0.000000606 0.000020708 -0.000124038 -0.000053168 0.000022730 0.000029480 -0.000044157 -0.000029592 0.000006940 0.000048597 0.000087182 -0.000006648 0.000050136 -0.000032988 0.000000255 0.000017138 -0.000010040 -0.000005724 -0.000011619 0.000017447 0.000003759 0.000008084 -0.000002910 0.000003191 -0.000020146 -0.000001447 -0.000002270 0.000000411 -0.000006744 0.000001032 -0.000003830 0.000001318 -0.000005136 -0.000006207 0.000002930 -0.000005952 0.000009601 0.000009274 -0.000008181 0.000002488 -0.000010890 0.000001450 0.000010449 -0.000013452 0.000005162 0.000001546 0.000002757 0.000006506 0.000002011 0.000000299 -0.000011222 -0.000009174 0.000004051 0.000018333 0.000006208 0.000006428 0.000004602 -0.000007173 0.000002621 0.000006267 -0.000005284 0.000002289 -0.000000456 0.000000213 0.000005190 0.000005291 0.000003281 0.000004636 0.000003335 0.000005246 0.000004549 0.000008899 0.000004142 0.000005194 0.000004727 0.000001925 -0.000002919 -0.000012524 -0.000005641 0.000009744 -0.000013690 -0.000018489 -0.000003738 0.000010567 0.000003803 -0.000004205 0.000002984 -0.000010331 -0.000010053 -0.000004604 -0.000006425 0.000000645 0.000015144 0.000015356 -0.000010182 0.000013351 -0.000000175 -0.000007262 0.000003470 0.000001549 0.000002841 -0.000004656 0.000004279 -0.000001110 -0.000002695 -0.000006681 0.000001696 0.000006865 0.000007102 0.000000561 -0.000001573 0.000000177 -0.000006416 -0.000001275 0.000001000 -0.000001555 -0.000001852 -0.000002196 -0.000001936 0.000001279 0.000002896 -0.000004183 -0.000001702 -0.000001667 -0.000004972 0.000000212 0.000004308 0.000000331 -0.000008647 -0.000003837 -0.000005353 314.2295999999998 AuxInfo=1/0/N:9,10,7,8,24,25,20,22,21,23,16,18,17,19,6,11,5,14,15,13,12,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,22.4,23.1/rA:53OOO1N4CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s1s6;s2;s1s3s12;s12;s12;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000046763 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H28NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 1 1 AuxInfo=1/0/N:9,10,7,8,24,25,20,22,21,23,16,18,17,19,6,11,5,14,15,13,12,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,22.4,23.1/rA:53OOO1N4CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s1s6;s2;s1s3s12;s12;s12;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23255.inp" -scrdir="/scratch/" chk=000046763-Freq.chk nprocshared=8 mem=31GB #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 000046763 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 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 1 1 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 1.0078250 1.0078250 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 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| 0.000821 0.000107 0.083612 0.023752 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.736073e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2268.4421898361 306 712 306 92 92 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 C21H28NO3(1+) 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 0 314.2295999999998 AuxInfo=1/0/N:9,10,7,8,24,25,20,22,21,23,16,18,17,19,6,11,5,14,15,13,12,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,22.4,23.1/rA:53OOO1N4CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s1s6;s2;s1s3s12;s12;s12;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3143699 0.1374501 0.1152566 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= 21321 NPrTT= 107562 LenC2= 18368 LenP2D= 56196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 9.33D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 296 296 297 297 297 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1095.29404990691 -1095.25704764097 0.037002265947 -1095.59644749953 -0.339399858564 -1095.60257032123 -0.006122821704 -1095.74053513799 -0.137964816753 -1095.76616878396 -0.025633645969 -1095.76689453757 -0.000725753614 -1095.76754101344 -0.000646475874 -1095.76755951019 -0.000018496748 -1095.76730250131 0.000257008878 -1095.76730201716 0.000000484160 -1095.76730346212 -0.000001444967 -1095.76730367720 -0.000000215081 -1095.76730371652 -0.000000039316 -1095.76730372087 -0.000000004356 -1095.76730372120 -0.000000000324 -1095.76730372122 -0.000000000020 -1095.76730372129 -0.000000000075 -1095.76730372 18 1.090184815883e+03 -7.066475081872e+03 2.612080772431e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117932334. IVT= 304360 IEndB= 304360 NGot= 4160749568 MDV= 3057284303 LenX= 3057284303 LenY= 3057190226 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 4160748728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117643451. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 3.99D+02 6.60D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.31D+02 2.21D+00. 159 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 3.98D-01 4.93D-02. 159 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 1.17D-04 7.48D-04. 88 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 2.03D-08 1.28D-05. 5 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 1.86D-12 1.36D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 1.03D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 732 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.709 -18.218 254.782 -9.254 -6.969 202.586 361.746 -30.735 458.149 -5.388 -17.957 418.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5521S 2017-05-13T19:45:52.000+02:00 -18.93985 -18.89138 -18.85714 -14.27884 -10.15108 -10.11735 -10.10725 -10.10473 -10.09956 -10.08818 -10.08515 -10.04049 -10.03737 -10.01438 -10.00096 -9.99964 -9.99593 -9.99500 -9.99476 -9.99412 -9.97716 -9.97652 -9.97457 -9.97430 -9.97408 -1.14105 -1.07480 -1.06256 -1.03287 -0.88134 -0.87330 -0.85883 -0.85037 -0.83085 -0.80875 -0.78586 -0.77109 -0.76618 -0.75879 -0.74470 -0.74242 -0.71136 -0.68409 -0.65329 -0.63932 -0.63502 -0.62119 -0.61903 -0.61387 -0.61016 -0.59641 -0.58709 -0.57049 -0.56888 -0.55743 -0.54299 -0.54015 -0.53279 -0.52647 -0.52008 -0.51260 -0.51153 -0.50825 -0.50400 -0.49631 -0.49241 -0.48688 -0.48520 -0.47855 -0.47689 -0.46968 -0.46412 -0.46107 -0.45959 -0.45509 -0.44925 -0.44302 -0.44034 -0.41322 -0.40977 -0.39717 -0.39534 -0.39062 -0.38845 -0.37556 -0.36908 -0.35822 -0.32472 -0.31904 -0.31194 -0.29690 -0.29410 -0.17775 -0.14148 -0.13584 -0.12890 -0.11688 -0.10433 -0.09790 -0.08865 -0.08305 -0.07907 -0.06765 -0.06400 -0.05678 -0.04773 -0.03486 -0.02908 -0.02306 -0.01898 -0.00575 0.00051 0.00284 0.00686 0.00914 0.01518 0.02171 0.02634 0.02934 0.03160 0.03564 0.03932 0.04081 0.04638 0.05394 0.05721 0.06372 0.06508 0.06923 0.07480 0.07797 0.07930 0.08310 0.08811 0.09224 0.09541 0.10332 0.10512 0.11238 0.11767 0.12914 0.13081 0.13754 0.14051 0.14576 0.14644 0.15266 0.15993 0.16732 0.17317 0.17482 0.17947 0.18557 0.18758 0.18850 0.19185 0.19271 0.20099 0.20576 0.21031 0.22014 0.22684 0.23152 0.23577 0.24257 0.24758 0.25731 0.26007 0.26744 0.26964 0.27760 0.28058 0.28242 0.28475 0.29057 0.29352 0.29916 0.30459 0.30681 0.31193 0.31390 0.31989 0.32153 0.33217 0.34443 0.34904 0.35238 0.35391 0.35753 0.36136 0.36993 0.37399 0.38119 0.39006 0.39893 0.40591 0.41475 0.42333 0.43630 0.44865 0.45741 0.46675 0.48769 0.50054 0.50940 0.51385 0.52866 0.53739 0.54592 0.55385 0.55879 0.56266 0.57371 0.58911 0.59515 0.60979 0.61791 0.63766 0.64569 0.65035 0.67206 0.68737 0.70100 0.70913 0.73474 0.74536 0.74969 0.76127 0.78401 0.78849 0.80096 0.81156 0.82115 0.83871 0.84826 0.85149 0.85612 0.86169 0.87170 0.88514 0.89140 0.90098 0.90737 0.91155 0.93102 0.93598 0.94829 0.95854 0.97550 0.97662 0.98555 0.99366 0.99832 1.01023 1.01658 1.02682 1.05187 1.05528 1.06430 1.08558 1.09990 1.11397 1.12366 1.13878 1.14873 1.16096 1.16437 1.18471 1.21304 1.22237 1.23216 1.25097 1.29399 1.31349 1.32974 1.41235 1.43608 1.44822 1.63024 1.66843 1.72840 22.20373 22.29448 22.31249 22.36730 22.37962 22.41273 22.43079 22.46722 22.47137 22.47715 22.48747 22.49007 22.49742 22.50443 22.56702 22.59108 22.59650 22.61689 22.63743 22.69213 22.71168 31.30348 41.38866 41.45492 41.48429 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O 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 H H -0.262123 -0.424900 -0.222754 -0.110098 -0.003252 -0.362549 -0.608479 -0.577135 -0.698228 -0.704628 -0.329802 -0.109167 0.175265 0.438766 0.331642 -0.378927 -0.415080 -0.335924 -0.396872 -0.237734 -0.248979 -0.235302 -0.220727 -0.229219 -0.234860 0.257876 0.312809 0.284471 0.322954 0.267461 0.252716 0.269240 0.270058 0.267717 0.260422 0.242010 0.261200 0.239082 0.243480 0.266649 0.250591 0.273197 0.362935 0.251756 0.268172 0.247913 0.287813 0.236671 0.235502 0.235904 0.245675 0.241276 0.245513 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N C C C C C C C C C C C C C C C C C C C C C -0.262123 -0.061965 -0.222754 -0.110098 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