Gaussian 09 GINC-KIMIK2028 CBGUSER 000189836 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 334.28389999999973 0 1 AuxInfo=1/0/N:16,14,12,10,8,6,7,9,11,21,23,20,25,13,18,22,17,19,15,24,5,2,3,4,1/E:(23,24)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:54SOO1O1NCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s7;s8;s9;s10;s5s11;s12;s5;s14;;s15s17;s17;s15;s19s20;s19;s17;s1s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s16;s16;s16;s18;s20;s21;s22;s23;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10170.inp" -scrdir="/scratch/" chk=000189836.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 000189836 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 1 2 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 22 22 23 23 24 25 2 3 4 24 54 13 15 44 7 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 40 41 16 42 43 18 20 45 46 47 18 19 23 48 21 22 21 49 50 24 51 25 52 25 53 1.694 1.444 1.4397 1.7006 0.9661 1.4841 1.3844 1.0139 1.5347 1.5347 1.1073 1.1073 1.5347 1.1074 1.1074 1.5347 1.1072 1.1072 1.5344 1.1079 1.1079 1.5345 1.1071 1.1071 1.5354 1.1086 1.1086 1.5353 1.107 1.107 1.1154 1.1154 1.527 1.1076 1.1076 1.4014 1.4435 1.0959 1.0958 1.0959 1.4113 1.4306 1.4365 1.0852 1.4326 1.4175 1.3667 1.0861 1.0928 1.3811 1.0978 1.3693 1.0885 1.4266 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 2 2 2 3 3 4 1 13 13 15 7 7 7 8 8 26 6 6 6 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 5 5 5 11 11 40 12 12 12 16 16 42 5 5 18 14 14 14 45 45 46 18 18 19 15 15 17 17 17 21 15 15 21 19 19 20 19 19 24 17 17 25 1 1 22 23 23 24 1 1 1 1 1 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 3 4 24 4 24 24 54 15 44 44 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 11 40 41 40 41 41 16 42 43 42 43 43 18 20 20 45 46 47 46 47 47 19 23 23 17 48 48 21 22 22 21 49 49 20 50 50 24 51 51 25 52 52 22 25 25 24 53 53 102.9921 105.56 101.0038 120.2997 112.9372 111.4098 115.9079 123.5299 117.1772 119.2929 111.3759 109.9575 109.9566 109.804 109.8034 105.7923 111.3265 109.793 109.7921 109.9902 109.9899 105.8013 111.4112 109.9326 109.9319 109.815 109.8145 105.7821 111.2334 109.7322 109.7326 110.0493 110.0496 105.9053 111.4152 109.9012 109.9008 109.8419 109.8411 105.7871 110.6274 109.7301 109.7284 110.3065 110.3077 106.0386 111.4811 109.9881 109.9891 109.7568 109.7571 105.7071 110.2276 109.4972 109.497 110.2094 110.2111 107.1423 111.7028 109.8734 109.8737 109.6956 109.6955 105.8308 119.005 121.1516 119.8434 111.637 111.1804 111.6369 107.3922 107.3707 107.391 119.8156 121.7602 118.4241 120.3795 120.804 118.8165 118.7246 119.567 121.7083 119.8363 119.7425 120.4212 121.4005 118.2874 120.3121 120.7174 118.8286 120.4529 120.7012 118.4562 120.8425 120.8268 119.2116 119.9615 120.6285 120.6124 118.7576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D138 D139 D140 D141 D142 D143 D144 3 4 24 2 2 3 3 4 4 15 15 15 44 44 44 13 13 44 44 8 8 8 26 26 26 27 27 27 7 7 7 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 12 12 12 42 42 42 43 43 43 5 5 20 20 5 5 18 18 19 19 23 23 18 18 23 23 18 18 19 19 17 17 22 22 17 17 21 21 15 15 49 49 19 19 51 51 17 17 52 52 1 1 22 22 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 14 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 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 2 2 2 24 24 24 24 24 24 13 13 13 13 13 13 15 15 15 15 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 18 19 19 19 19 23 23 23 23 21 21 21 21 22 22 22 22 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 54 54 54 22 25 22 25 22 25 11 40 41 11 40 41 18 20 18 20 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 5 40 41 5 40 41 5 40 41 16 42 43 16 42 43 16 42 43 45 46 47 45 46 47 45 46 47 17 48 17 48 21 49 21 49 15 48 15 48 21 22 21 22 25 52 25 52 20 50 20 50 24 51 24 51 19 50 19 50 1 25 1 25 24 53 24 53 23 53 23 53 35.5254 -91.4679 152.4177 89.0625 -90.7916 -161.6094 18.5365 -22.6389 157.507 -179.9228 -58.5223 58.6748 0.1003 121.5008 -121.3021 -179.9766 0.0093 -0.0001 179.9857 -179.9969 -57.9552 57.9624 -58.0448 63.9969 179.9145 58.0523 -179.906 -63.9884 179.9997 58.027 -58.0288 57.9587 -64.0139 179.9302 -57.9609 -179.9335 64.0106 -179.9958 -57.9832 57.9909 58.0767 -179.9107 -63.9366 -58.0697 63.9429 179.917 179.9973 -58.0148 58.0108 -57.9621 64.0258 -179.9486 57.9579 179.9458 -64.0286 179.9981 -58.0679 58.0637 58.1697 -179.8963 -63.7647 -58.1728 63.7613 179.8928 179.9949 -58.0208 58.0096 57.9727 179.957 -64.0125 -57.9841 64.0002 -179.9693 -179.9976 59.0268 -59.0212 58.4075 -62.5681 179.3839 -58.4041 -179.3797 62.5723 -179.9979 58.0256 -58.0211 57.8843 -64.0922 179.861 -57.8787 -179.8553 64.098 60.1163 -179.9782 -60.0744 -177.8048 -57.8994 62.0044 -61.9629 57.9426 177.8464 -179.9784 0.0058 0.0356 -179.9802 179.9784 -0.0218 -0.0359 179.9639 0.0038 -179.9807 -179.8832 0.1323 -0.0424 179.9048 179.8483 -0.2044 -179.9267 0.0928 0.1847 -179.7958 0.0426 -179.9548 -179.9035 0.0992 0.1168 179.7414 -179.9376 -0.313 -0.0037 179.9936 179.9965 -0.0062 -179.8555 -0.0024 0.5261 -179.6209 -0.0735 -179.6127 179.9066 0.3674 179.8354 -0.6169 -0.02 179.5277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 309 324 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 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 112239 LenC2= 14227 LenP2D= 43350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.68D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 309 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00270 0.00300 0.00302 0.00307 0.00307 0.00309 0.00310 0.00336 0.00390 0.00413 0.00609 0.01124 0.01669 0.01707 0.01786 0.01840 0.01879 0.01901 0.01936 0.01955 0.02002 0.02016 0.02061 0.02105 0.02118 0.02161 0.02246 0.02252 0.03411 0.03414 0.03416 0.03424 0.03449 0.03480 0.03504 0.03769 0.04437 0.04768 0.04771 0.04772 0.04774 0.04783 0.04801 0.04810 0.04849 0.05483 0.05514 0.05563 0.08302 0.08360 0.08403 0.08410 0.08413 0.08430 0.08433 0.08435 0.09034 0.10048 0.11015 0.12175 0.12237 0.12252 0.12269 0.12275 0.12281 0.12282 0.12309 0.12646 0.13875 0.15742 0.15924 0.15982 0.16000 0.16000 0.16001 0.16003 0.16006 0.16031 0.16102 0.16468 0.16658 0.19345 0.21863 0.21904 0.21909 0.21909 0.21909 0.21920 0.21933 0.21985 0.22056 0.22255 0.22629 0.23101 0.23505 0.24150 0.24387 0.24743 0.24986 0.25014 0.26338 0.27283 0.28946 0.28993 0.28995 0.28996 0.29012 0.29038 0.29067 0.29628 0.31385 0.32073 0.32164 0.32752 0.32755 0.32835 0.32835 0.32854 0.32857 0.32879 0.32881 0.32895 0.32896 0.32902 0.32903 0.32919 0.32920 0.32926 0.33191 0.33929 0.34121 0.34136 0.34163 0.34438 0.34634 0.35035 0.35288 0.35503 0.36311 0.36540 0.38708 0.39108 0.39347 0.41040 0.42249 0.43634 0.44669 0.45402 0.47418 0.48450 0.50105 0.51514 0.54108 0.66598 0.97408 RFO step: Lambda=-7.99910942D-08. 1 2 0.00090440 0.00000038 0.00000022 0.00000002 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 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 D138 D139 D140 D141 D142 D143 D144 3.52880 3.06222 3.06097 3.50696 1.89280 2.77697 2.62160 1.92823 2.91996 2.92037 2.09787 2.09788 2.92019 2.09774 2.09768 2.92036 2.09805 2.09802 2.91870 2.09695 2.09690 2.92050 2.09812 2.09813 2.91235 2.09697 2.09661 2.92133 2.09819 2.09820 2.09959 2.09919 2.91791 2.09624 2.09622 2.67468 2.73177 2.09099 2.08926 2.09098 2.68526 2.74878 2.72232 2.07432 2.70903 2.69646 2.62752 2.06673 2.07144 2.62711 2.07039 2.63236 2.07064 2.68941 2.06713 1.87581 1.88859 1.69124 2.10008 1.93302 1.92874 1.86657 2.18421 2.04239 2.05656 1.97608 1.90800 1.90809 1.90664 1.90663 1.85446 1.97592 1.90642 1.90654 1.90800 1.90776 1.85531 1.97787 1.90738 1.90722 1.90666 1.90667 1.85394 1.97020 1.90632 1.90646 1.91019 1.90989 1.85736 1.97795 1.90744 1.90746 1.90650 1.90654 1.85385 1.96439 1.90725 1.90828 1.90707 1.90695 1.86739 1.97783 1.90828 1.90839 1.90577 1.90581 1.85365 1.92951 1.92522 1.92428 1.90757 1.90728 1.86890 1.97190 1.90497 1.90502 1.91209 1.91194 1.85419 2.10744 2.10393 2.07182 1.93688 1.94697 1.93693 1.88125 1.87777 1.88124 2.08367 2.12766 2.07183 2.11960 2.08765 2.07593 2.06722 2.08872 2.12725 2.10582 2.08819 2.08918 2.11824 2.07498 2.08996 2.06587 2.10961 2.10758 2.11826 2.07704 2.08789 2.05943 2.05891 2.16479 2.05686 2.12948 2.09668 1.06402 -1.22868 3.05981 1.63947 -1.51252 -2.69461 0.43658 -0.32255 2.80864 3.13354 -1.03780 1.02268 -0.01622 2.09563 -2.12708 3.13782 -0.00398 0.00445 -3.13735 3.13899 -1.01379 1.00880 -1.01429 1.11612 3.13871 1.00903 3.13943 -1.12116 3.14009 1.00938 -1.01249 1.00942 -1.12129 3.14002 -1.01232 3.14015 1.11828 3.13724 -1.01668 1.00826 1.00772 3.13699 -1.12126 -1.01643 1.11283 3.13777 3.14055 -1.01203 1.00989 -1.01152 1.11908 3.14101 1.00964 3.14025 -1.12102 3.13581 -1.02534 1.01320 1.00872 3.13076 -1.11389 -1.02034 1.10171 3.14024 3.14145 -1.01155 1.01113 1.01032 3.14051 -1.12000 -1.01056 1.11963 -3.14088 3.13193 1.00964 -1.03032 1.00979 -1.11251 3.13072 -1.02788 3.13300 1.09305 -3.14149 1.00982 -1.00978 1.01010 -1.12177 -3.14137 -1.00974 3.14158 1.12197 1.04356 -3.14154 -1.04345 -3.11175 -1.01367 1.08443 -1.08427 1.01381 3.11191 -3.14057 0.00065 0.00123 -3.14074 -3.14076 0.00072 0.00063 -3.14108 -0.00233 3.13964 -3.13794 0.00402 0.00158 3.14058 3.13739 -0.00680 -3.14138 -0.00114 0.00615 -3.13680 0.00023 -3.14139 -3.13871 0.00285 0.00720 3.13213 -3.13708 -0.01215 -0.00134 3.14028 3.14037 -0.00120 3.12337 -0.00713 -0.00158 -3.13209 -0.00573 -3.12793 3.13723 0.01502 -3.12415 -0.00156 0.00636 3.12895 0.00009 0.00000 -0.00005 -0.00009 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00003 -0.00003 -0.00001 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 -0.00010 0.00014 0.00016 -0.00030 0.00016 -0.00005 -0.00011 -0.00019 -0.00010 -0.00024 -0.00158 -0.00137 -0.00120 -0.00099 -0.00132 -0.00111 0.00013 0.00011 0.00012 0.00040 0.00038 0.00039 0.00027 0.00013 0.00000 -0.00014 0.00025 0.00021 0.00021 0.00022 0.00019 0.00019 0.00022 0.00018 0.00018 -0.00012 -0.00009 -0.00008 -0.00009 -0.00007 -0.00006 -0.00009 -0.00006 -0.00006 -0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00016 0.00015 0.00014 0.00013 0.00012 0.00011 0.00013 0.00012 0.00011 0.00031 0.00026 0.00029 0.00029 0.00024 0.00027 0.00029 0.00024 0.00027 -0.00007 -0.00005 -0.00005 -0.00006 -0.00004 -0.00004 -0.00006 -0.00004 -0.00003 0.00006 0.00006 0.00011 0.00009 0.00009 0.00014 0.00008 0.00008 0.00013 0.00007 0.00008 0.00006 0.00005 0.00006 0.00004 0.00004 0.00006 0.00004 0.00003 0.00003 0.00005 0.00001 0.00002 0.00003 0.00003 0.00004 0.00005 -0.00008 -0.00003 0.00005 0.00010 -0.00004 0.00004 -0.00017 -0.00009 0.00007 0.00003 -0.00007 -0.00011 -0.00009 -0.00009 0.00005 0.00005 0.00015 0.00005 0.00001 -0.00009 -0.00003 0.00009 -0.00003 0.00008 -0.00007 0.00004 -0.00007 0.00004 0.00016 0.00005 0.00008 -0.00003 0.00025 0.00003 0.00015 -0.00007 -0.00005 -0.00008 0.00005 0.00002 -0.00019 -0.00016 0.00003 0.00006 3.52928 3.06226 3.06087 3.50619 1.89288 2.77687 2.62157 1.92825 2.91995 2.92036 2.09787 2.09789 2.92018 2.09774 2.09769 2.92035 2.09805 2.09803 2.91868 2.09695 2.09690 2.92049 2.09813 2.09814 2.91242 2.09697 2.09661 2.92134 2.09820 2.09821 2.09960 2.09920 2.91793 2.09624 2.09623 2.67470 2.73177 2.09100 2.08925 2.09099 2.68520 2.74886 2.72227 2.07435 2.70904 2.69633 2.62753 2.06675 2.07144 2.62725 2.07041 2.63233 2.07065 2.68947 2.06714 1.87619 1.88830 1.69122 2.09995 1.93288 1.92895 1.86657 2.18427 2.04238 2.05651 1.97607 1.90799 1.90810 1.90663 1.90665 1.85445 1.97591 1.90641 1.90656 1.90798 1.90779 1.85531 1.97786 1.90737 1.90723 1.90666 1.90669 1.85394 1.97020 1.90634 1.90645 1.91020 1.90988 1.85736 1.97795 1.90744 1.90746 1.90649 1.90655 1.85384 1.96439 1.90725 1.90829 1.90703 1.90696 1.86741 1.97782 1.90829 1.90838 1.90578 1.90580 1.85365 1.92948 1.92524 1.92433 1.90756 1.90727 1.86887 1.97189 1.90497 1.90502 1.91209 1.91194 1.85420 2.10744 2.10394 2.07181 1.93686 1.94694 1.93691 1.88128 1.87778 1.88127 2.08367 2.12776 2.07174 2.11962 2.08760 2.07597 2.06720 2.08874 2.12724 2.10583 2.08819 2.08916 2.11824 2.07502 2.08993 2.06605 2.10957 2.10745 2.11830 2.07710 2.08779 2.05958 2.05907 2.16449 2.05702 2.12943 2.09657 1.06383 -1.22878 3.05957 1.63789 -1.51390 -2.69581 0.43559 -0.32387 2.80753 3.13367 -1.03769 1.02281 -0.01582 2.09601 -2.12668 3.13809 -0.00385 0.00445 -3.13749 3.13923 -1.01359 1.00901 -1.01406 1.11630 3.13890 1.00925 3.13961 -1.12098 3.13998 1.00929 -1.01257 1.00933 -1.12136 3.13996 -1.01241 3.14009 1.11822 3.13720 -1.01670 1.00824 1.00771 3.13699 -1.12124 -1.01645 1.11284 3.13778 3.14071 -1.01188 1.01003 -1.01139 1.11921 3.14112 1.00977 3.14037 -1.12090 3.13612 -1.02507 1.01349 1.00901 3.13100 -1.11362 -1.02004 1.10195 3.14051 3.14138 -1.01160 1.01108 1.01026 3.14047 -1.12004 -1.01062 1.11959 -3.14091 3.13200 1.00970 -1.03021 1.00988 -1.11242 3.13085 -1.02780 3.13309 1.09318 -3.14143 1.00990 -1.00972 1.01015 -1.12171 -3.14133 -1.00970 -3.14155 1.12201 1.04359 -3.14151 -1.04340 -3.11173 -1.01365 1.08446 -1.08424 1.01385 3.11196 -3.14065 0.00062 0.00128 -3.14064 -3.14080 0.00076 0.00045 -3.14117 -0.00225 3.13966 -3.13801 0.00391 0.00149 3.14050 3.13744 -0.00675 -3.14123 -0.00109 0.00616 -3.13689 0.00020 -3.14131 -3.13874 0.00294 0.00713 3.13217 -3.13715 -0.01211 -0.00118 3.14032 3.14045 -0.00123 3.12363 -0.00710 -0.00143 -3.13216 -0.00577 -3.12802 3.13728 0.01504 -3.12434 -0.00172 0.00639 3.12901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000011 0.004695 0.000904 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.048489e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 1 2 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 22 22 23 23 24 25 2 3 4 24 54 13 15 44 7 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 40 41 16 42 43 18 20 45 46 47 18 19 23 48 21 22 21 49 50 24 51 25 52 25 53 1.8674 1.6205 1.6198 1.8558 1.0016 1.4695 1.3873 1.0204 1.5452 1.5454 1.1101 1.1101 1.5453 1.1101 1.11 1.5454 1.1102 1.1102 1.5445 1.1097 1.1096 1.5455 1.1103 1.1103 1.5411 1.1097 1.1095 1.5459 1.1103 1.1103 1.1111 1.1108 1.5441 1.1093 1.1093 1.4154 1.4456 1.1065 1.1056 1.1065 1.421 1.4546 1.4406 1.0977 1.4336 1.4269 1.3904 1.0937 1.0962 1.3902 1.0956 1.393 1.0957 1.4232 1.0939 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 2 2 2 3 3 4 1 13 13 15 7 7 7 8 8 26 6 6 6 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 5 5 5 11 11 40 12 12 12 16 16 42 5 5 18 14 14 14 45 45 46 18 18 19 15 15 17 17 17 21 15 15 21 19 19 20 19 19 24 17 17 25 1 1 22 23 23 24 1 1 1 1 1 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 3 4 24 4 24 24 54 15 44 44 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 11 40 41 40 41 41 16 42 43 42 43 43 18 20 20 45 46 47 46 47 47 19 23 23 17 48 48 21 22 22 21 49 49 20 50 50 24 51 51 25 52 52 22 25 25 24 53 53 107.4759 108.2082 96.9007 120.3257 110.754 110.5085 106.9468 125.1459 117.0205 117.8321 113.2208 109.3204 109.3253 109.2426 109.2419 106.2525 113.2121 109.2298 109.2368 109.3203 109.3068 106.3015 113.3239 109.285 109.2755 109.2437 109.2439 106.2232 112.8841 109.2243 109.2319 109.4461 109.4289 106.4188 113.3282 109.2884 109.2891 109.2344 109.2366 106.2177 112.5511 109.2775 109.3363 109.2669 109.2599 106.9936 113.3211 109.3363 109.3425 109.1927 109.1948 106.2066 110.5525 110.3069 110.2529 109.2958 109.2789 107.08 112.9818 109.1469 109.1496 109.5545 109.5458 106.2373 120.7472 120.5463 118.7065 110.9753 111.553 110.9779 107.7876 107.5886 107.7869 119.3856 121.9062 118.7073 121.4443 119.6135 118.9422 118.4427 119.6746 121.8825 120.6544 119.6443 119.7013 121.3663 118.8878 119.7459 118.3659 120.8715 120.7557 121.3674 119.0056 119.627 117.9968 117.9669 124.0334 117.8493 122.0103 120.1311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D137 D138 D139 D140 D141 D142 D143 3 4 24 2 2 3 3 4 4 15 15 15 44 44 44 13 13 44 44 8 8 8 26 26 26 27 27 27 7 7 7 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 12 12 12 42 42 42 43 43 43 5 5 20 20 5 5 18 18 19 19 23 23 18 18 23 23 18 18 19 19 17 17 22 22 17 17 21 21 15 15 49 49 19 19 51 51 17 17 52 52 1 1 22 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 14 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 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 2 2 2 24 24 24 24 24 24 13 13 13 13 13 13 15 15 15 15 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 18 19 19 19 19 23 23 23 23 21 21 21 21 22 22 22 22 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 54 54 54 22 25 22 25 22 25 11 40 41 11 40 41 18 20 18 20 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 5 40 41 5 40 41 5 40 41 16 42 43 16 42 43 16 42 43 45 46 47 45 46 47 45 46 47 17 48 17 48 21 49 21 49 15 48 15 48 21 22 21 22 25 52 25 52 20 50 20 50 24 51 24 51 19 50 19 50 1 25 1 25 24 53 24 53 23 53 23 60.9637 -70.3982 175.3143 93.9347 -86.6612 -154.3898 25.0143 -18.4807 160.9234 179.5384 -59.4616 58.5953 -0.9293 120.0707 -121.8724 179.7837 -0.2283 0.2548 -179.7571 179.8508 -58.0861 57.7998 -58.1143 63.9488 179.8348 57.8131 179.8762 -64.2379 179.9141 57.833 -58.0115 57.8357 -64.2454 179.91 -58.0016 179.9173 64.0727 179.7508 -58.2512 57.7693 57.7383 179.7362 -64.2432 -58.2374 63.7606 179.7811 179.9402 -57.9853 57.8623 -57.9557 64.1188 179.9664 57.8483 179.9228 -64.2296 179.6685 -58.7474 58.0519 57.7954 179.3795 -63.8212 -58.4609 63.1232 179.9225 179.9918 -57.9573 57.9336 57.8872 179.9381 -64.171 -57.9011 64.1499 -179.9592 179.4466 57.8479 -59.033 57.8565 -63.7422 179.3768 -58.8933 179.508 62.627 -179.9943 57.8585 -57.8564 57.8747 -64.2725 -179.9873 -57.8538 -180.001 64.2841 59.7916 -179.9973 -59.7852 -178.29 -58.0789 62.1332 -62.124 58.0872 178.2992 -179.9414 0.0373 0.0704 -179.951 -179.9525 0.041 0.0358 -179.9707 -0.1333 179.888 -179.7908 0.2305 0.0907 179.9422 179.7592 -0.3893 -179.9878 -0.0654 0.3524 -179.7252 0.013 -179.9884 -179.835 0.1636 0.4125 179.4579 -179.7413 -0.696 -0.0768 179.9246 179.9298 -0.0688 178.9561 -0.4088 -0.0904 -179.4553 -0.328 -179.2175 179.75 0.8606 -179.0006 -0.0895 0.3644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.28389999999973 AuxInfo=1/0/N:16,14,12,10,8,6,7,9,11,21,23,20,25,13,18,22,17,19,15,24,5,2,3,4,1/E:(23,24)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:54SOO1O1NCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s7;s8;s9;s10;s5s11;s12;s5;s14;;s15s17;s17;s15;s19s20;s19;s17;s1s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s16;s16;s16;s18;s20;s21;s22;s23;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3365136 0.0306533 0.0302158 -9.96506 -9.94991 -9.93768 -9.93031 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10.2343 -221.4092 -153.9799 -164.4213 11.2114 15.6407 -0.2156 -41.4724 25.9569 15.5155 11.2114 15.6407 -0.2156 527.7114 -41.3049 -1.4345 14.7080 -76.6201 -170.5844 23.8356 -6.9558 -4.4675 4.8306 -48222.1350 -966.3084 -355.2449 721.5120 1814.2497 252.6132 -9.4762 26.2033 -1.6559 -7735.7216 -7277.1742 -241.7525 -64.6926 40.0487 45.8100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28389999999973 AuxInfo=1/0/N:16,14,12,10,8,6,7,9,11,21,23,20,25,13,18,22,17,19,15,24,5,2,3,4,1/E:(23,24)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:54SOO1O1NCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s7;s8;s9;s10;s5s11;s12;s5;s14;;s15s17;s17;s15;s19s20;s19;s17;s1s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s16;s16;s16;s18;s20;s21;s22;s23;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2503112 0.0296901 0.0292834 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= 262 265 265 265 266 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 112239 LenC2= 14071 LenP2D= 42739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.91D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 262 262 262 262 262 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1455.47682069955 -1455.61401714263 -0.137196443080 -1456.13134130777 -0.517324165134 -1456.15218618860 -0.020844880833 -1456.30347749973 -0.151291311135 -1456.30969065458 -0.006213154850 -1456.31174605421 -0.002055399630 -1456.31209114283 -0.000345088619 -1456.31213063105 -0.000039488219 -1456.31235631997 -0.000225688922 -1456.31235926509 -0.000002945119 -1456.31235741527 0.000001849826 -1456.31236163429 -0.000004219025 -1456.31236181967 -0.000000185374 -1456.31236183065 -0.000000010985 -1456.31236183082 -0.000000000171 -1456.31236183080 0.000000000027 -1456.31236183078 0.000000000016 -1456.31236183 18 1.451911326783e+03 -7.561023558830e+03 2.576798662256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.91297669e+00 -7.94687618e-01 -5.19376821e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.063124367 -0.017058723 -0.078906450 0.025584446 0.010439240 -0.058325408 -0.113350473 -0.142806773 0.062265846 -0.014876422 0.174662509 0.078745363 0.008814636 0.017096456 0.000426278 0.000313236 -0.006239552 -0.000200227 -0.000462636 0.005734972 0.000190815 -0.000239630 0.006348012 0.000210463 -0.000130868 -0.004383231 -0.000133960 0.000499475 -0.006240371 -0.000201173 -0.003635367 0.003567865 0.000142424 0.001004950 0.005989685 0.000185540 -0.010597198 -0.006568946 -0.000109493 0.001077270 -0.000352842 -0.000026540 0.010880807 -0.005125180 -0.000158748 0.005875497 0.002461238 0.000030826 -0.000594778 -0.011666479 -0.000754299 -0.007614829 0.003391655 0.000178061 -0.002022307 0.009285680 0.000772025 0.015147273 -0.008341515 -0.000382831 -0.018786391 0.006832944 0.000323627 0.003928082 0.017297837 0.000088624 0.013902264 0.000241327 0.000626241 0.058988682 -0.026738255 -0.000608247 -0.021269936 -0.005463633 -0.002039710 -0.000072214 -0.000050220 -0.001940132 -0.000045268 -0.000148947 0.001922266 -0.000120709 0.000241318 -0.001865695 -0.000095703 0.000149027 0.001885800 -0.000099228 0.000078318 -0.001990788 -0.000072394 -0.000021221 0.001999124 -0.000030461 -0.000484883 0.001399011 -0.000051348 -0.000418078 -0.001438513 -0.000004504 0.000058367 -0.002018408 0.000023254 -0.000045400 0.002006624 -0.000827989 0.001275163 -0.001433487 -0.000793632 0.001207555 0.001531687 -0.000020624 -0.000141744 0.002213634 -0.000051455 -0.000027808 -0.002212156 0.001611225 -0.002039762 0.002111184 0.001578418 -0.001849964 -0.002259906 -0.000872179 -0.000100113 0.001204996 -0.000881990 -0.000048552 -0.001198116 -0.000154190 -0.004912946 -0.000144753 -0.000420997 -0.003601612 -0.005817108 0.006076288 0.003508427 0.000067052 -0.000340271 -0.003955500 0.005585602 0.003090403 -0.007389582 -0.000213469 0.003520639 0.003103015 0.000056618 -0.000117636 0.002524936 0.000096847 -0.001243979 -0.000939664 0.000157629 -0.000269372 -0.004787241 -0.000048735 -0.000199533 0.000582714 0.000234304 -0.024674699 -0.004129520 -0.002230160 0.174662509 0.024450132 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1456.39201579292 -1456.39203422013 -0.000018427208 -1456.39203175309 0.000002467035 -1456.39243177956 -0.000400026470 -1456.39243202277 -0.000000243204 -1456.39242407836 0.000007944412 -1456.39243506131 -0.000010982951 -1456.39243543466 -0.000000373349 -1456.39243543707 -0.000000002417 -1456.39243543724 -0.000000000170 -1456.39243543722 0.000000000022 -1456.39243543727 -0.000000000047 -1456.39243544 12 1.449902606400e+03 -7.463277476596e+03 2.529499708864e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.308138 -18.789451 -18.772429 -18.772252 -14.032095 -9.968173 -9.957132 -9.950355 -9.934513 -9.933899 -9.930789 -9.929544 -9.924098 -9.922016 -9.921195 -9.917486 -9.912112 -9.908148 -9.900905 -9.896036 -9.892907 -9.890500 -9.890415 -9.888837 -9.881499 -7.898662 -5.918281 -5.917253 -5.915832 -0.990453 -0.904506 -0.887664 -0.876100 -0.812720 -0.768536 -0.745038 -0.728383 -0.722244 -0.709311 -0.692930 -0.678949 -0.666702 -0.640287 -0.622510 -0.598010 -0.584057 -0.564688 -0.555835 -0.549591 -0.532392 -0.519189 -0.513156 -0.496135 -0.487190 -0.474791 -0.464476 -0.450767 -0.447802 -0.431351 -0.430327 -0.417983 -0.412316 -0.409819 -0.400926 -0.391073 -0.388538 -0.386193 -0.382113 -0.379328 -0.369624 -0.362694 -0.358134 -0.357111 -0.356543 -0.349298 -0.337060 -0.334333 -0.329647 -0.319785 -0.312403 -0.308909 -0.306877 -0.306050 -0.293298 -0.292186 -0.282331 -0.281905 -0.278492 -0.275790 -0.273106 -0.268540 -0.264035 -0.261015 -0.250423 -0.246376 -0.234458 -0.222371 -0.183337 -0.109102 -0.086015 -0.065867 -0.028032 -0.022543 0.011585 0.022539 0.042048 0.045244 0.059306 0.065679 0.071463 0.077743 0.085002 0.088477 0.092895 0.101921 0.103972 0.108401 0.112509 0.116000 0.120497 0.123623 0.124663 0.135440 0.142298 0.143781 0.150227 0.150466 0.155877 0.157344 0.166544 0.167548 0.168279 0.174715 0.175187 0.182796 0.183184 0.185622 0.190248 0.191342 0.193541 0.205420 0.208704 0.217165 0.219924 0.222043 0.224025 0.228406 0.238174 0.238426 0.247419 0.248687 0.253247 0.263278 0.267920 0.269138 0.276381 0.283589 0.285283 0.287415 0.292581 0.296747 0.298151 0.303055 0.304786 0.310245 0.317860 0.322161 0.328776 0.331595 0.335720 0.340202 0.349882 0.354063 0.356080 0.360036 0.364748 0.368106 0.371054 0.374339 0.382892 0.384882 0.388109 0.391257 0.397531 0.402289 0.406545 0.415343 0.417989 0.424806 0.425586 0.428675 0.437681 0.444255 0.449868 0.471244 0.476889 0.482452 0.491526 0.495889 0.500305 0.506082 0.506953 0.510485 0.513629 0.533600 0.535607 0.540594 0.547822 0.555970 0.568102 0.587305 0.596135 0.601758 0.611360 0.618792 0.624232 0.633434 0.647719 0.653105 0.661729 0.702639 0.715227 0.733423 0.736873 0.740353 0.770835 0.780460 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15.958096 15.958074 15.958079 15.958121 15.958133 15.958967 15.958260 15.957717 18.407972 17.470656 17.476749 17.476885 2.579888 2.773835 2.867616 1.828807 1.527569 1.584561 1.379802 1.375123 1.643882 1.511124 1.631940 1.591981 1.654847 1.864211 1.833787 1.421594 1.676732 1.437369 1.697103 1.397805 1.327164 1.241786 1.221103 1.711866 1.291102 1.382884 2.190777 0.846708 1.621467 1.563284 0.840655 1.479735 0.888501 1.444261 2.348347 1.234876 0.950690 1.140014 1.444811 1.162682 0.971557 1.528356 1.482473 1.187697 1.468055 1.338501 1.725265 1.076872 1.206098 1.090597 1.347022 1.431739 1.283563 1.076042 1.184187 1.057283 1.171861 1.045453 1.236714 1.014135 2.095673 1.612434 1.536186 2.007327 2.143755 2.329747 2.474000 1.243221 1.517713 3.239053 1.727451 2.090623 2.218597 1.685722 2.785011 3.012901 1.248465 1.909247 1.481372 1.025460 1.066278 0.988337 1.027535 1.036020 1.149414 1.108932 1.124895 1.301321 1.196407 1.690741 1.155278 1.235904 1.087811 1.570933 0.860777 1.262491 1.230541 1.131387 1.426196 1.229369 1.271771 1.103886 1.368554 1.345907 0.869588 1.156243 1.437455 1.104678 1.175704 1.134203 1.387537 1.424977 1.398106 1.193150 1.308199 1.547287 1.287163 1.359247 1.239049 1.652381 1.597540 1.248112 1.639361 1.443315 1.541825 1.180598 1.252737 1.744311 1.152689 1.736402 1.495652 1.176941 1.737095 1.075140 1.279702 1.306172 1.733621 1.652828 1.474452 1.880527 1.873145 1.714545 1.499361 1.642466 1.709525 1.898363 1.485113 1.932085 1.575534 1.652479 2.108143 1.538438 1.818335 1.857799 1.742463 1.835616 2.036179 2.453619 2.247003 2.127831 2.299016 2.142311 1.730203 2.133700 2.173566 2.374453 2.402792 1.502413 2.005812 2.716676 1.624060 2.501650 2.537471 2.213346 2.226825 1.720072 2.335625 1.361551 1.948775 2.745499 2.315189 2.114529 2.465317 2.396930 2.432568 2.614600 2.528320 2.136935 2.099951 3.306138 2.654122 2.346265 2.314285 2.467831 2.539376 2.137990 2.367483 2.305722 2.555750 2.512074 2.925429 2.671039 2.828827 2.811546 2.787042 2.818589 2.944024 3.020756 2.417231 3.021092 3.119920 2.931600 2.922765 3.113983 2.368575 2.871123 3.133711 3.070454 3.076025 2.984811 3.067065 2.449532 2.953513 2.963581 2.866000 3.034505 2.498975 2.959346 2.648765 2.676889 2.845135 2.611954 2.697875 2.617967 2.703956 2.679816 2.564184 2.545101 2.547514 2.829376 2.604921 2.574832 2.737617 2.625335 2.927140 2.864433 2.830700 4.129753 3.220512 2.841737 2.900621 4.561177 2.930376 2.956302 3.184804 3.367576 3.074817 4.775967 13.804971 13.879844 13.876847 29.722094 57.411168 57.407674 57.416333 57.415539 57.411609 57.414044 57.400348 57.404242 57.410100 57.403719 57.394827 57.383200 57.404354 57.376924 57.376004 57.371400 57.404668 57.398634 57.391982 57.377618 80.070243 105.861231 105.855674 105.852841 495.339962 1.449902606400D+03 PT8866.100S 2017-10-24T03:35:56.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|54 H 1S|2S 0.74092 1.22756 0.97492 1.00615 1.17114 0.32804 1.80150 1.80111 1.79677 0.20748 0.20704 0.20917 0.77369 0.76627 0.70552 0.44839 0.24019 0.45546 1.13234 0.85949 0.93781 0.93307 1.10205 1.32534 1.03204 0.37742 0.56548 0.36570 1.13252 0.85905 0.95757 1.00825 1.12131 1.09083 1.20533 0.38470 0.35694 0.44118 1.13253 0.85903 0.96041 1.00846 1.25043 0.99478 1.16910 0.45953 0.28638 0.40995 1.15907 0.83122 0.81199 0.74277 0.94709 0.96414 1.21169 0.10758 0.17184 0.49048 1.17429 0.81420 0.72368 0.61379 0.86697 0.87917 0.91580 0.05137 0.13973 0.21552 1.17429 0.81420 0.72361 0.61513 0.86499 0.88042 0.91672 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0.81405 0.74781 0.54130 0.95169 0.90271 0.79641 0.08062 0.10982 0.26442 1.17436 0.81392 0.75275 0.56235 0.93285 0.94392 0.74728 0.09819 0.16045 0.23688 1.17436 0.81386 0.75211 0.58276 0.92344 0.96183 0.73452 0.02580 0.22050 0.20659 1.17433 0.81399 0.75145 0.53927 0.92307 0.93938 0.77359 0.07472 0.17535 0.24871 1.17412 0.81392 0.74308 0.55606 0.85854 0.94845 0.90244 -0.09890 0.00941 0.25546 1.17435 0.81400 0.75105 0.54969 0.95998 0.91069 0.75490 0.07780 0.04142 0.21649 0.51513 0.28512 0.51513 0.28508 0.51498 0.28552 0.51497 0.28548 0.51525 0.28649 0.51524 0.28646 0.51421 0.28441 0.51422 0.28445 0.51513 0.28936 0.51512 0.28933 0.51298 0.27178 0.51298 0.27181 0.51502 0.29272 0.51502 0.29275 0.51231 0.26978 0.51231 0.26967 0.51502 0.28803 0.51502 0.28805 0.50083 0.19374 0.51513 0.27165 0.51561 0.26526 0.51513 0.27163 0.52004 0.23870 0.52034 0.22191 0.51686 0.23664 0.50878 0.21066 0.51831 0.23371 0.50944 0.21779 0.47957 0.12395 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.138682 -0.630740 -0.557683 -0.530600 -0.437876 -0.394514 -0.389682 -0.392330 -0.374780 -0.382168 -0.465330 -0.360274 -0.352854 -0.359905 0.513287 -0.709384 0.458315 -0.677925 0.406433 -0.383110 -0.422959 -0.395763 -0.413877 -0.162572 -0.250379 0.199746 0.199789 0.199505 0.199545 0.198263 0.198301 0.201379 0.201328 0.195517 0.195551 0.215243 0.215208 0.192268 0.192229 0.217908 0.218018 0.196953 0.196927 0.305429 0.213220 0.219128 0.213243 0.241259 0.257748 0.246498 0.280558 0.247976 0.272770 0.396481 0.00000 -9.96817 -9.95713 -9.95035 -9.93451 -9.93390 -9.93079 -9.92954 -9.92410 -9.92202 -9.92119 -9.91749 -9.91211 -9.90815 -9.90090 -9.89604 -9.89291 -9.89050 -9.89041 -9.88884 -9.88150 -7.89866 -5.91828 -5.91725 -5.91583 -0.99045 -0.90451 -0.88766 -0.87610 -0.81272 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0.24869 0.25325 0.26328 0.26792 0.26914 0.27638 0.28359 0.28528 0.28742 0.29258 0.29675 0.29815 0.30306 0.30479 0.31024 0.31786 0.32216 0.32878 0.33160 0.33572 0.34020 0.34988 0.35406 0.35608 0.36004 0.36475 0.36811 0.37105 0.37434 0.38289 0.38488 0.38811 0.39126 0.39753 0.40229 0.40654 0.41534 0.41799 0.42481 0.42559 0.42867 0.43768 0.44426 0.44987 0.47124 0.47689 0.48245 0.49153 0.49589 0.50031 0.50608 0.50695 0.51049 0.51363 0.53360 0.53561 0.54059 0.54782 0.55597 0.56810 0.58730 0.59613 0.60176 0.61136 0.61879 0.62423 0.63343 0.64772 0.65311 0.66173 0.70264 0.71523 0.73342 0.73687 0.74035 0.77084 0.78046 0.79066 0.80386 0.81980 0.82334 0.82914 0.84748 0.84886 0.85355 0.88381 0.89279 0.89654 0.93077 0.93634 0.93969 0.94459 0.95300 0.96052 0.96986 0.97543 0.97657 0.97970 1.00718 1.01067 1.01129 1.01316 1.02015 1.03555 1.05037 1.07030 1.07650 1.08183 1.08377 1.09511 1.10941 1.11558 1.11655 1.13030 1.13510 1.15817 1.16376 1.16599 1.16811 1.17093 1.18638 1.21130 1.21839 1.26965 1.28199 1.28881 1.30425 1.32951 1.34902 1.37227 1.40083 1.40988 1.44354 1.45796 1.51543 1.55896 1.60539 5.02294 5.06178 5.09559 7.33260 22.25259 22.45627 22.47719 22.52349 22.54691 22.55986 22.56905 22.56990 22.58835 22.61517 22.63854 22.65707 22.66821 22.66982 22.67942 22.68556 22.71402 22.74082 22.75470 22.77845 31.52578 41.36536 41.42125 41.46190 191.56764 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 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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 54 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 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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|54 H 1S|2S 0.74107 1.22732 0.97821 1.00466 1.16130 0.55055 1.79838 1.79665 1.79487 0.20883 0.20779 0.21030 0.71811 0.70959 0.65833 0.49006 0.27897 0.48378 1.13266 0.85919 0.96513 0.96001 1.06608 1.32190 0.94662 0.36302 0.57356 0.38286 1.13288 0.85887 0.98313 1.01213 1.11730 1.00017 1.13952 0.43923 0.38010 0.44903 1.13288 0.85886 0.98335 1.01154 1.24403 0.86564 1.14803 0.50400 0.31008 0.45400 1.15906 0.83124 0.81156 0.73989 0.94684 0.96517 1.21333 0.10116 0.17448 0.48732 1.17431 0.81421 0.72329 0.62075 0.85878 0.87755 0.91559 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0.81386 0.75205 0.44131 0.91269 0.90922 0.79753 -0.09279 -0.32101 0.21463 1.17432 0.81407 0.74743 0.55451 0.94102 0.90067 0.79018 0.08341 0.10498 0.26769 1.17438 0.81395 0.75199 0.57447 0.92319 0.93995 0.74712 0.10675 0.15525 0.24093 1.17436 0.81390 0.75220 0.58497 0.91347 0.95976 0.74477 0.02853 0.21701 0.21538 1.17436 0.81402 0.75154 0.55654 0.91202 0.93515 0.76898 0.07158 0.17465 0.25243 1.17439 0.81390 0.74627 0.60625 0.77593 0.93680 0.87876 -0.07219 -0.02664 0.26342 1.17437 0.81404 0.75272 0.55050 0.95051 0.90825 0.75852 0.08254 0.03791 0.21820 0.51369 0.29173 0.51368 0.29171 0.51364 0.29194 0.51364 0.29160 0.51372 0.29339 0.51372 0.29331 0.51326 0.28977 0.51328 0.28954 0.51362 0.29606 0.51361 0.29605 0.51258 0.27590 0.51258 0.27404 0.51352 0.29833 0.51352 0.29838 0.51371 0.26762 0.51378 0.26770 0.51415 0.29070 0.51416 0.29073 0.49828 0.19591 0.51092 0.27931 0.51134 0.27246 0.51092 0.27927 0.51474 0.25298 0.51723 0.23166 0.51501 0.24077 0.50692 0.20350 0.51468 0.23856 0.50816 0.21284 0.47558 0.14731 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.981239 -0.571032 -0.512351 -0.512422 -0.430039 -0.384906 -0.380121 -0.381815 -0.367023 -0.373227 -0.461261 -0.353447 -0.354500 -0.356652 0.495474 -0.695809 0.452015 -0.655242 0.398204 -0.378278 -0.427988 -0.404368 -0.411275 -0.096894 -0.247572 0.194587 0.194612 0.194427 0.194762 0.192884 0.192973 0.196971 0.197182 0.190322 0.190340 0.211517 0.213377 0.188149 0.188097 0.218668 0.218522 0.195149 0.195112 0.305805 0.209772 0.216206 0.209811 0.232277 0.251112 0.244217 0.289574 0.246763 0.278994 0.377108 0.00000 3.93762879e+00 -5.69918348e-01 -5.37347423e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.0085 -1.4486 -1.3658 10.2046 -222.7993 -153.9602 -166.3511 6.3216 16.1904 -0.9778 -41.7624 27.0767 14.6857 6.3216 16.1904 -0.9778 585.3314 -37.2590 -1.9265 12.7141 -26.8503 -181.4011 45.2713 -2.5462 -7.1195 13.8759 -49668.9105 -990.9764 -393.3954 280.2522 1974.8268 226.1679 -14.1947 35.9504 -12.5387 -7968.6147 -7639.5430 -249.1362 -151.4177 63.9374 8.8681 0 -1456.3924354 5.698E-9 2.269E-5 -31.04934,20.1308564,10.9184836,4.6999593,12.0371864,-0.7269822 C01 [X(C20H29N1O3S1)] 3.9376288 -0.5699183 -0.5373474 @ 0.000106725 -0.000003682 0.000088937 0.000028803 0.000027118 -0.000081381 0.000002970 0.000012338 0.000030148 -0.000017498 -0.000050986 -0.000031106 0.000019640 0.000030666 0.000000751 0.000000822 -0.000000485 -0.000002097 0.000000637 -0.000000242 0.000000940 -0.000000395 0.000003018 0.000001775 -0.000002171 -0.000002870 -0.000001888 -0.000000454 -0.000000948 -0.000003132 0.000022036 -0.000009888 0.000001577 -0.000003174 -0.000000887 0.000002699 -0.000039858 -0.000014012 0.000001155 -0.000004411 0.000009378 -0.000002728 0.000012499 -0.000002919 -0.000011236 0.000009650 -0.000002093 0.000001378 0.000022721 -0.000053794 0.000008765 -0.000026073 0.000013081 0.000002391 -0.000038695 0.000038530 -0.000003866 0.000003787 -0.000008229 0.000004494 -0.000010766 0.000001097 -0.000012736 0.000078665 -0.000016678 0.000000464 0.000017091 0.000018085 0.000004144 -0.000169564 0.000000191 -0.000005167 0.000030170 0.000010851 0.000005871 -0.000000609 -0.000000137 -0.000002982 -0.000000234 0.000005021 -0.000000533 -0.000000103 -0.000001987 0.000003532 0.000000307 0.000000649 0.000004054 0.000000002 -0.000002107 0.000003155 -0.000000065 0.000000715 0.000004190 -0.000000182 0.000003849 -0.000000578 -0.000001341 -0.000000763 -0.000003323 -0.000000206 0.000000845 -0.000003149 -0.000000439 0.000005355 -0.000000901 0.000000193 -0.000001287 0.000003138 0.000000328 0.000001690 0.000004251 0.000000224 0.000001926 0.000003948 0.000000347 -0.000001290 0.000002647 -0.000000328 0.000001631 -0.000003553 0.000001674 0.000005433 -0.000002064 0.000000600 0.000003216 -0.000001983 0.000000242 -0.000000476 -0.000003401 -0.000000571 -0.000006200 0.000005235 -0.000001877 -0.000000346 0.000002335 -0.000005051 0.000003276 -0.000000263 -0.000002530 0.000003521 0.000003465 0.000005822 -0.000004707 0.000006541 -0.000000268 0.000002628 -0.000004257 0.000003597 0.000000014 -0.000005926 -0.000008185 0.000001193 -0.000007517 -0.000008317 -0.000005468 0.000004436 0.000001451 -0.000004673 0.000005227 -0.000027640 -0.000008160 -0.000015874 334.28389999999973 AuxInfo=1/0/N:16,14,12,10,8,6,7,9,11,21,23,20,25,13,18,22,17,19,15,24,5,2,3,4,1/E:(23,24)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:54SOO1O1NCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s7;s8;s9;s10;s5s11;s12;s5;s14;;s15s17;s17;s15;s19s20;s19;s17;s1s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s16;s16;s16;s18;s20;s21;s22;s23;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000189836 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C20H29NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.28389999999973 0 1 AuxInfo=1/0/N:16,14,12,10,8,6,7,9,11,21,23,20,25,13,18,22,17,19,15,24,5,2,3,4,1/E:(23,24)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:54SOO1O1NCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s7;s8;s9;s10;s5s11;s12;s5;s14;;s15s17;s17;s15;s19s20;s19;s17;s1s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s16;s16;s16;s18;s20;s21;s22;s23;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11155.inp" -scrdir="/scratch/" chk=000189836-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 000189836 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000164 0.000024 0.048015 0.016194 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.207761e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2027.4827160052 316 728 316 98 98 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 54 54 54 1.00e+00 60 F C20H29NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28389999999973 AuxInfo=1/0/N:16,14,12,10,8,6,7,9,11,21,23,20,25,13,18,22,17,19,15,24,5,2,3,4,1/E:(23,24)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:54SOO1O1NCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s7;s8;s9;s10;s5s11;s12;s5;s14;;s15s17;s17;s15;s19s20;s19;s17;s1s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s16;s16;s16;s18;s20;s21;s22;s23;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2503111 0.0296901 0.0292834 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 112239 LenC2= 14071 LenP2D= 42739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.91D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 262 262 262 262 262 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1455.51917256213 -1455.39020809030 0.128964471835 -1455.67978012158 -0.289572031284 -1454.85708670649 0.822693415089 -1456.34583310090 -1.488746394409 -1456.30284566284 0.042987438067 -1456.26368124214 0.039164420696 -1456.38785528886 -0.124174046724 -1456.39163895464 -0.003783665777 -1456.39197522057 -0.000336265930 -1456.39205576217 -0.000080541596 -1456.39206474624 -0.000008984079 -1456.39244035447 -0.000375608224 -1456.39244311952 -0.000002765049 -1456.39243784907 0.000005270452 -1456.39244419330 -0.000006344230 -1456.39244451575 -0.000000322451 -1456.39244452540 -0.000000009651 -1456.39244452710 -0.000000001703 -1456.39244452724 -0.000000000135 -1456.39244452720 0.000000000033 -1456.39244453 21 1.449902521579e+03 -7.463277264124e+03 2.529499582013e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 939524096 MDV= 939318363 LenX= 939318363 LenY= 939218066 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523236 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= 510000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 1.31D+03 1.94D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 3.81D+02 5.30D+00. 162 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 1.95D+00 2.57D-01. 160 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 1.82D-03 9.12D-03. 89 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 4.15D-07 4.49D-05. 13 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 5.10D-11 1.69D-06. 3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 1.06D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 751 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 497.406 -0.672 234.796 -1.728 0.788 163.923 805.803 -25.166 533.474 11.524 5.352 322.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5508S 2017-10-24T03:59:04.000+02:00 -88.30814 -18.78945 -18.77243 -18.77225 -14.03210 -9.96817 -9.95713 -9.95036 -9.93452 -9.93390 -9.93079 -9.92955 -9.92410 -9.92202 -9.92120 -9.91749 -9.91211 -9.90815 -9.90091 -9.89604 -9.89291 -9.89050 -9.89041 -9.88884 -9.88150 -7.89866 -5.91828 -5.91725 -5.91583 -0.99045 -0.90451 -0.88766 -0.87610 -0.81272 -0.76854 -0.74504 -0.72838 -0.72224 -0.70931 -0.69293 -0.67895 -0.66670 -0.64029 -0.62251 -0.59801 -0.58406 -0.56469 -0.55584 -0.54959 -0.53239 -0.51919 -0.51316 -0.49614 -0.48719 -0.47479 -0.46448 -0.45077 -0.44780 -0.43135 -0.43033 -0.41798 -0.41232 -0.40982 -0.40093 -0.39107 -0.38854 -0.38619 -0.38211 -0.37933 -0.36963 -0.36269 -0.35813 -0.35711 -0.35654 -0.34930 -0.33706 -0.33433 -0.32965 -0.31979 -0.31240 -0.30891 -0.30688 -0.30605 -0.29330 -0.29219 -0.28233 -0.28191 -0.27849 -0.27579 -0.27311 -0.26854 -0.26404 -0.26101 -0.25042 -0.24638 -0.23446 -0.22237 -0.18334 -0.10910 -0.08602 -0.06587 -0.02803 -0.02255 0.01158 0.02254 0.04205 0.04524 0.05931 0.06568 0.07146 0.07774 0.08500 0.08847 0.09289 0.10192 0.10397 0.10840 0.11251 0.11600 0.12050 0.12362 0.12466 0.13544 0.14230 0.14378 0.15023 0.15046 0.15588 0.15734 0.16654 0.16755 0.16828 0.17471 0.17519 0.18280 0.18318 0.18562 0.19025 0.19134 0.19354 0.20542 0.20870 0.21716 0.21992 0.22204 0.22402 0.22840 0.23817 0.23843 0.24741 0.24866 0.25325 0.26328 0.26792 0.26913 0.27638 0.28359 0.28528 0.28742 0.29258 0.29674 0.29815 0.30305 0.30478 0.31024 0.31787 0.32216 0.32877 0.33160 0.33572 0.34019 0.34988 0.35404 0.35608 0.36003 0.36475 0.36810 0.37104 0.37434 0.38288 0.38488 0.38809 0.39124 0.39752 0.40229 0.40654 0.41534 0.41799 0.42481 0.42558 0.42868 0.43768 0.44425 0.44987 0.47124 0.47689 0.48245 0.49153 0.49589 0.50030 0.50609 0.50696 0.51049 0.51363 0.53360 0.53561 0.54059 0.54783 0.55598 0.56810 0.58730 0.59614 0.60176 0.61136 0.61879 0.62423 0.63343 0.64773 0.65311 0.66173 0.70264 0.71524 0.73343 0.73688 0.74035 0.77084 0.78047 0.79066 0.80385 0.81980 0.82334 0.82914 0.84749 0.84886 0.85356 0.88381 0.89279 0.89654 0.93077 0.93634 0.93967 0.94459 0.95300 0.96052 0.96984 0.97543 0.97657 0.97970 1.00718 1.01067 1.01129 1.01316 1.02015 1.03554 1.05037 1.07030 1.07650 1.08183 1.08377 1.09511 1.10941 1.11558 1.11655 1.13030 1.13510 1.15817 1.16376 1.16599 1.16812 1.17093 1.18638 1.21130 1.21839 1.26965 1.28199 1.28881 1.30425 1.32950 1.34902 1.37227 1.40083 1.40988 1.44354 1.45796 1.51543 1.55896 1.60540 5.02293 5.06178 5.09560 7.33260 22.25259 22.45627 22.47719 22.52349 22.54691 22.55986 22.56905 22.56990 22.58835 22.61517 22.63854 22.65706 22.66821 22.66982 22.67942 22.68556 22.71401 22.74082 22.75469 22.77844 31.52578 41.36536 41.42125 41.46190 191.56764 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.981268 -0.571045 -0.512360 -0.512426 -0.430061 -0.384906 -0.380124 -0.381816 -0.367023 -0.373227 -0.461280 -0.353448 -0.354484 -0.356650 0.495508 -0.695811 0.452036 -0.655265 0.398214 -0.378288 -0.428011 -0.404353 -0.411303 -0.096898 -0.247602 0.194586 0.194614 0.194429 0.194762 0.192886 0.192972 0.196973 0.197182 0.190320 0.190342 0.211520 0.213381 0.188148 0.188098 0.218667 0.218517 0.195149 0.195112 0.305809 0.209772 0.216207 0.209812 0.232289 0.251117 0.244228 0.289578 0.246770 0.279005 0.377109 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 S O O O N C C C C C C C C C C C C C C C C C C C C 0.981268 -0.193936 -0.512360 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0571 17.5905 27.9179 33.7330 47.6203 52.5096 54.6546 75.7776 78.8912 98.0431 106.7338 113.3599 116.1236 130.7821 133.1563 143.6597 153.9080 157.0147 162.2604 195.4272 200.1569 210.1856 224.6541 227.9319 255.9469 289.8858 296.6227 312.3821 329.9835 370.4924 389.3598 394.8819 397.3767 418.6454 431.8609 447.8425 470.6702 484.1225 503.2303 514.7485 527.8373 571.4831 599.3616 636.9597 667.4767 722.5876 725.5276 735.7788 749.2189 758.1483 772.7961 786.4132 797.1186 808.2617 819.7961 830.6118 851.6050 882.4011 883.6833 887.8046 913.3462 919.0347 939.8313 963.5227 969.3058 974.7368 976.5332 984.2813 1001.9507 1025.5810 1026.0574 1043.4181 1053.6952 1055.1144 1065.3994 1079.9652 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