Gaussian 09 GINC-KIMIK2075 CBGUSER 000032962 EM64L-G09RevD.01 3-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 308.24819999999977 0 1 AuxInfo=1/0/N:9,10,6,7,24,25,22,23,5,20,21,18,19,16,17,4,8,14,15,12,13,11,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:51ONN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s2;s1s5;s6;s7;s3;s11;s11;s12;s13;s14;s15s16;s12;s13;s14;s15;s18;s19;s20s22;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18442.inp" -scrdir="/scratch/" chk=000032962.chk nprocshared=4 mem=3GB #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 000032962 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 3 8 4 6 7 11 5 26 27 8 28 29 9 30 31 10 32 33 34 35 36 37 38 39 40 41 12 13 14 18 15 19 16 20 17 21 17 42 43 22 44 23 45 24 46 25 47 24 48 25 49 50 51 1.399 1.4197 1.4579 1.4641 1.464 1.2961 1.5253 1.098 1.0937 1.5227 1.0975 1.0928 1.5166 1.097 1.0926 1.5167 1.0972 1.0946 1.0967 1.0963 1.0957 1.0943 1.0963 1.0958 1.0946 1.0963 1.4777 1.4795 1.4013 1.4034 1.4013 1.4035 1.4673 1.4056 1.4669 1.4056 1.3395 1.0888 1.0889 1.3929 1.0873 1.3928 1.0879 1.3964 1.0886 1.3963 1.0886 1.3907 1.0859 1.3905 1.086 1.0861 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 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 3 4 4 6 1 2 2 2 5 5 26 4 4 4 8 8 28 2 2 2 9 9 30 2 2 2 10 10 32 1 1 1 5 5 34 6 6 6 36 36 37 7 7 7 39 39 40 3 3 12 11 11 14 11 11 15 12 12 16 13 13 17 14 14 17 15 15 16 12 12 22 13 13 23 14 14 24 15 15 25 18 18 24 19 19 25 20 20 22 21 21 23 1 2 2 2 3 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 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 8 6 7 7 11 5 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 12 13 13 14 18 18 15 19 19 16 20 20 17 21 21 17 42 42 16 43 43 22 44 44 23 45 45 24 46 46 25 47 47 24 48 48 25 49 49 22 50 50 23 51 51 107.8365 110.6224 110.6317 110.2731 108.1522 110.309 111.413 110.9314 110.0701 106.45 107.5129 111.5249 109.439 112.8779 109.226 105.3908 108.2335 110.142 112.2763 111.6951 110.1789 104.3595 107.8796 110.1435 112.1537 110.932 109.8354 105.747 107.8068 108.869 109.6877 109.4763 110.3382 109.6794 108.7773 111.9961 112.6232 109.4969 109.0651 107.1215 106.2336 112.14 112.6996 109.3445 109.2154 107.0121 106.0983 119.227 121.5201 119.1961 122.3269 117.017 120.6497 122.2683 117.1523 120.5789 124.157 118.2272 117.4737 124.1841 118.2551 117.4461 127.3366 115.3324 117.3058 127.2751 115.3651 117.3274 120.1875 120.9697 118.8404 120.2436 121.865 117.7913 121.1042 120.5467 118.3491 121.1146 120.5461 118.3392 119.8146 120.0791 120.1061 119.8046 120.0951 120.0981 120.0103 119.9442 120.0441 119.9945 119.9504 120.055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 3 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 1 1 2 2 2 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 3 3 13 13 3 3 12 12 11 11 18 18 11 11 14 14 11 11 19 19 11 11 15 15 12 12 20 20 12 12 16 16 13 13 21 21 13 13 17 17 14 14 42 42 12 12 44 44 13 13 45 45 14 14 46 46 15 15 47 47 18 18 48 48 19 19 49 49 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 3 8 8 8 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 11 11 5 5 5 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 11 5 34 35 5 26 27 5 26 27 9 30 31 9 30 31 10 32 33 10 32 33 12 13 8 28 29 8 28 29 8 28 29 1 34 35 1 34 35 1 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 14 18 14 18 15 19 15 19 16 20 16 20 22 44 22 44 17 21 17 21 23 45 23 45 17 42 17 42 24 46 24 46 16 43 16 43 25 47 25 47 15 43 15 43 24 48 24 48 25 49 25 49 22 50 22 50 23 51 23 51 20 50 20 50 21 51 21 51 179.9985 -179.999 -59.1756 60.1101 -59.9983 62.5616 -177.6982 177.5032 -59.9368 59.8033 177.2958 -59.5217 61.8141 -59.9967 63.1859 -175.4784 -57.291 65.3641 -174.022 -179.9931 -57.338 63.2759 179.9941 2.7565 -179.1021 -58.133 62.4679 57.5534 178.5226 -60.8766 -58.6735 62.2956 -177.1035 59.3583 -61.0649 179.1232 -61.7351 177.8418 58.0299 -177.8197 61.7571 -58.0548 -47.653 75.7134 -166.3284 -172.053 -48.6866 69.2716 72.3697 -164.2638 -46.3056 -46.6864 77.0482 -165.2154 -170.6944 -46.9597 70.7767 73.2346 -163.0308 -45.2944 129.9831 -49.0987 -52.7144 128.2038 -129.8071 49.9535 52.9545 -127.2849 -3.1711 -178.7203 175.8781 0.3289 179.4493 -1.1207 0.3512 179.7811 2.8629 178.862 -176.8896 -0.8905 -179.5808 4.1381 0.184 -176.0971 34.3718 -147.5193 -150.0481 28.0608 -0.88 179.0266 -176.7293 3.1772 -34.4818 147.6578 149.4893 -28.371 1.117 -178.9835 177.3879 -2.7126 0.2228 178.0465 -177.8536 -0.0299 -0.4939 179.675 -179.9359 0.233 0.3267 -179.1335 176.7566 -2.7036 0.7505 -179.6735 -179.1581 0.4179 -0.6292 179.4863 179.4692 -0.4154 -0.0504 -179.626 179.7806 0.205 -0.1068 179.7776 179.3534 -0.7622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 283 306 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 51 51 51 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= 20503 NPrTT= 103888 LenC2= 17208 LenP2D= 52722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 2.89D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00198 0.00296 0.00426 0.00498 0.00653 0.00761 0.00937 0.01211 0.01380 0.01630 0.01721 0.01762 0.01849 0.01871 0.02015 0.02074 0.02085 0.02090 0.02092 0.02098 0.02113 0.02139 0.02170 0.02173 0.02174 0.02179 0.02199 0.02211 0.02303 0.02424 0.02583 0.02868 0.03651 0.04323 0.04454 0.04642 0.04897 0.05036 0.05528 0.05591 0.05604 0.05638 0.05653 0.05721 0.05739 0.05779 0.05825 0.08390 0.09497 0.09543 0.09564 0.11262 0.12108 0.12883 0.12970 0.13046 0.13546 0.15582 0.15882 0.15927 0.15938 0.15995 0.15997 0.15998 0.15999 0.16000 0.16000 0.16001 0.16015 0.16042 0.16134 0.16222 0.16461 0.18460 0.19591 0.20676 0.20967 0.21473 0.21993 0.21999 0.22227 0.22463 0.22595 0.22833 0.23721 0.24114 0.24405 0.24572 0.24782 0.25047 0.25625 0.28663 0.30270 0.30702 0.31136 0.31795 0.32309 0.33354 0.33863 0.33919 0.34001 0.34010 0.34081 0.34091 0.34133 0.34162 0.34199 0.34230 0.34327 0.34391 0.34437 0.34497 0.34631 0.34729 0.34909 0.34946 0.34968 0.34976 0.35081 0.35120 0.35188 0.35262 0.35264 0.35286 0.35293 0.36877 0.37264 0.37361 0.37827 0.39592 0.40296 0.41460 0.41525 0.41922 0.43066 0.44532 0.45094 0.45764 0.45869 0.46045 0.46761 0.46865 0.49039 0.51260 0.58413 0.74440 RFO step: Lambda=-7.68955177D-09. 1 2 0.00150806 0.00000091 0.00000037 0.00000001 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 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 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 2.75620 2.80774 2.80748 2.81155 2.81323 2.51143 2.91990 2.11823 2.08429 2.89377 2.08895 2.09431 2.91228 2.11804 2.09010 2.91239 2.11694 2.08894 2.09351 2.09024 2.08610 2.08829 2.09067 2.08648 2.08856 2.09098 2.82528 2.82315 2.70879 2.68506 2.70929 2.68652 2.76926 2.69829 2.77127 2.69937 2.59533 2.07713 2.07691 2.66225 2.06741 2.66125 2.06494 2.65653 2.07253 2.65529 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2.12769 2.06656 2.08889 2.12651 2.06664 2.08976 2.08716 2.09528 2.10070 2.08908 2.09341 2.10051 2.08557 2.09667 2.10095 2.08445 2.09758 2.10116 2.97653 3.08270 -1.09158 0.97487 -1.40006 0.75377 2.79834 2.63581 -1.49355 0.55102 2.71371 -1.40198 0.62380 -1.32358 0.84391 2.86969 -1.31466 0.84761 2.87796 2.72411 -1.39681 0.63354 3.07463 0.00578 -3.13354 -0.99829 1.04201 0.97420 3.10945 -1.13344 -1.03966 1.09560 3.13590 1.06857 -1.00270 3.14072 -1.05274 -3.12402 1.01940 -3.07966 1.13225 -1.00752 -1.00643 1.08686 -3.10421 3.09425 -1.09564 0.99647 1.07717 -3.11272 -1.02061 -1.01748 1.07795 -3.11319 3.08814 -1.09962 0.99243 1.06672 -3.12104 -1.02899 2.30122 -0.76635 -0.90948 2.30615 -2.29293 0.80729 0.92751 -2.25545 0.07741 -3.03958 -3.13922 0.02697 3.06228 -0.06464 -0.00803 -3.13494 -0.10406 3.04555 3.07904 -0.05453 -3.08251 0.03970 0.01903 3.14124 0.39951 -2.83134 -2.76641 0.28593 -0.02891 3.12272 3.13538 0.00382 -0.41389 2.83798 2.71981 -0.31150 0.05136 -3.11549 -3.08289 0.03344 0.02169 3.05133 -3.02932 0.00032 -0.01034 3.14159 3.11626 -0.01500 0.02219 -3.14020 -3.09985 0.02095 0.01094 -3.13073 -3.14082 0.00070 -0.01076 3.12796 -3.12677 0.01195 0.00898 -3.13254 3.14021 -0.00131 -0.02640 3.11806 3.13607 -0.00265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.007751 0.001508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.983404e-08 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 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 3 8 4 6 7 11 5 26 27 8 28 29 9 30 31 10 32 33 34 35 36 37 38 39 40 41 12 13 14 18 15 19 16 20 17 21 17 42 43 22 44 23 45 24 46 25 47 24 48 25 49 50 51 1.4585 1.4858 1.4857 1.4878 1.4887 1.329 1.5451 1.1209 1.103 1.5313 1.1054 1.1083 1.5411 1.1208 1.106 1.5412 1.1202 1.1054 1.1078 1.1061 1.1039 1.1051 1.1063 1.1041 1.1052 1.1065 1.4951 1.4939 1.4334 1.4209 1.4337 1.4216 1.4654 1.4279 1.4665 1.4284 1.3734 1.0992 1.0991 1.4088 1.094 1.4083 1.0927 1.4058 1.0967 1.4051 1.0967 1.4158 1.0954 1.4159 1.0954 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 4 6 1 2 2 2 5 5 26 4 4 4 8 8 28 2 2 2 9 9 30 2 2 2 10 10 32 1 1 1 5 5 34 6 6 6 36 36 37 7 7 7 39 39 40 3 3 12 11 11 14 11 11 15 12 12 16 13 13 17 14 14 17 15 15 16 12 12 22 13 13 23 14 14 24 15 15 25 18 18 24 19 19 25 20 20 22 21 21 23 1 2 2 2 3 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 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 8 6 7 7 11 5 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 12 13 13 14 18 18 15 19 19 16 20 20 17 21 21 17 42 42 16 43 43 22 44 44 23 45 45 24 46 46 25 47 47 24 48 48 25 49 49 22 50 50 23 51 51 107.9077 112.4651 112.6192 112.7734 113.3122 112.3989 111.6555 108.8001 109.4232 107.9047 106.4094 112.9217 108.6142 110.5148 110.0358 107.7375 106.8435 113.1328 111.349 107.7298 109.7673 108.3578 106.2015 112.8609 111.3157 107.8301 109.719 108.4657 106.3831 106.4815 108.6833 108.7656 112.003 111.9161 108.8771 110.0156 111.974 110.5121 107.8615 108.8256 107.5451 109.9666 111.9297 110.4243 108.0088 108.7998 107.6122 112.4644 125.9018 121.5009 122.8237 117.8071 119.2355 122.2002 118.6951 119.0632 124.729 118.2496 117.0073 125.023 118.383 116.5925 129.4758 114.2757 116.0698 129.3704 114.2614 116.0949 121.5056 118.1566 120.3324 121.5016 118.7921 119.6971 121.908 118.4058 119.6838 121.8402 118.4102 119.7339 119.5856 120.0504 120.3614 119.6957 119.943 120.3505 119.4936 120.1305 120.3759 119.4299 120.1819 120.388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 3 3 3 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 1 1 2 2 2 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 3 3 13 13 3 3 12 12 11 11 18 18 11 11 14 14 11 11 19 19 11 11 15 15 12 12 20 20 12 12 16 16 13 13 21 21 13 13 17 17 14 14 42 42 12 12 44 44 13 13 45 45 14 14 46 46 15 15 47 47 18 18 48 48 19 19 49 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 3 8 8 8 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 11 11 5 5 5 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 11 5 34 35 5 26 27 5 26 27 9 30 31 9 30 31 10 32 33 10 32 33 12 13 8 28 29 8 28 29 8 28 29 1 34 35 1 34 35 1 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 14 18 14 18 15 19 15 19 16 20 16 20 22 44 22 44 17 21 17 21 23 45 23 45 17 42 17 42 24 46 24 46 16 43 16 43 25 47 25 47 15 43 15 43 24 48 24 48 25 49 25 49 22 50 22 50 23 51 23 51 20 50 20 50 21 51 21 170.5527 176.5552 -62.6148 55.7837 -80.1963 43.2144 160.3598 151.0433 -85.546 31.5994 155.4532 -80.3629 35.7075 -75.8668 48.317 164.3875 -75.3414 48.5466 164.8773 156.0586 -80.0534 36.2774 176.1623 0.3264 -179.5242 -57.1845 59.7187 55.8263 178.1661 -64.9308 -59.5597 62.7801 179.6832 61.2257 -57.4507 179.9533 -60.3144 -178.9907 58.4133 -176.4479 64.8758 -57.7202 -57.7003 62.233 -177.8968 177.2563 -62.8104 57.0598 61.6847 -178.382 -58.5118 -58.287 61.7699 -178.364 176.9498 -62.9932 56.8729 61.1274 -178.8156 -58.9495 131.8537 -43.905 -52.102 132.1394 -131.3795 46.2535 53.1344 -129.2326 4.4347 -174.1545 -179.8647 1.5462 175.4545 -3.7053 -0.4613 -179.6211 -5.9603 174.4993 176.4151 -3.1254 -176.6166 2.2751 1.092 179.9838 22.888 -162.2251 -158.5069 16.38 -1.6559 178.9194 179.6455 0.2208 -23.7112 162.6062 155.8367 -17.846 2.9414 -178.5054 -176.6377 1.9155 1.2419 174.8284 -173.5689 0.0175 -0.5918 179.9991 178.55 -0.8591 1.2712 -179.9194 -177.6107 1.1987 0.6257 -179.379 -179.9567 0.0385 -0.6142 179.2206 -179.1487 0.6861 0.5148 -179.4804 179.9221 -0.0732 -1.5148 178.6508 179.6807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.24819999999977 AuxInfo=1/0/N:9,10,6,7,24,25,22,23,5,20,21,18,19,16,17,4,8,14,15,12,13,11,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:51ONN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s2;s1s5;s6;s7;s3;s11;s11;s12;s13;s14;s15s16;s12;s13;s14;s15;s18;s19;s20s22;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4157388 0.1116458 0.0984194 -9.91677 -9.91642 -9.91487 -9.91275 -9.90444 -9.90382 -9.90306 -9.90268 -9.90190 -9.90144 -9.90141 -9.90087 -9.90034 -9.90016 -9.90009 -9.89837 -9.89631 -9.88428 -9.87058 -9.86747 -1.01500 -0.84284 -0.82774 -0.78836 -0.78693 -0.73531 -0.70975 -0.69373 -0.68596 -0.68417 -0.68284 -0.65769 -0.64712 -0.59810 -0.58066 -0.57800 -0.55400 -0.54949 -0.54457 -0.53252 -0.50824 -0.50516 -0.49338 -0.47387 -0.44691 -0.44169 -0.43675 -0.43188 -0.42338 -0.41374 -0.41160 -0.40697 -0.40153 -0.39323 -0.39108 -0.38405 -0.38261 -0.38083 -0.37546 -0.35986 -0.34331 -0.34107 -0.33512 -0.33161 -0.32791 -0.31933 -0.31532 -0.31356 -0.30987 -0.30595 -0.30383 -0.30232 -0.29448 -0.29264 -0.28965 -0.27579 -0.27360 -0.27311 -0.24209 -0.23623 -0.22620 -0.21935 -0.20056 -0.18706 -0.15609 -0.06890 -0.06615 -0.03219 -0.02827 0.00333 0.02632 0.06303 0.08808 0.08991 0.09693 0.10370 0.10676 0.11270 0.11615 0.12081 0.12197 0.12660 0.12712 0.13273 0.13564 0.13597 0.14112 0.14271 0.14639 0.14807 0.15176 0.15494 0.16141 0.16697 0.16953 0.17646 0.18508 0.18880 0.19406 0.19584 0.19916 0.20106 0.20479 0.20974 0.21140 0.21441 0.22070 0.22503 0.23060 0.23303 0.23514 0.23968 0.24545 0.24751 0.24900 0.25483 0.25750 0.26728 0.27432 0.28551 0.28975 0.29270 0.29433 0.29993 0.30714 0.31297 0.31627 0.32488 0.32738 0.33340 0.33965 0.34489 0.34711 0.35154 0.35264 0.35501 0.36232 0.36451 0.36669 0.37163 0.37719 0.37860 0.38341 0.38392 0.39000 0.39465 0.39930 0.40471 0.40518 0.41346 0.41564 0.42317 0.42745 0.43281 0.43534 0.43940 0.44319 0.44777 0.45324 0.45917 0.46712 0.47081 0.48241 0.48793 0.49730 0.50653 0.51508 0.51854 0.52737 0.52969 0.53693 0.54462 0.56273 0.56812 0.57338 0.58116 0.58895 0.59249 0.60528 0.60990 0.62464 0.64769 0.65347 0.65565 0.66112 0.68434 0.68909 0.70357 0.70586 0.72608 0.73920 0.75732 0.77870 0.79675 0.80652 0.81377 0.83164 0.84354 0.87010 0.88015 0.88640 0.90713 0.91221 0.92357 0.92958 0.93284 0.94002 0.94969 0.95356 0.95965 0.97904 0.98732 0.99505 1.00772 1.01022 1.01595 1.02735 1.04420 1.05168 1.07595 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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 1 -0.2038 -0.2065 0.4237 0.5136 -136.7827 -139.7845 -143.2188 -1.1446 1.7117 -6.3247 3.1460 0.1442 -3.2901 -1.1446 1.7117 -6.3247 156.3213 -25.5090 -11.4888 14.7704 37.2753 35.0564 31.2516 -8.5876 -13.3557 -22.6194 -11145.1578 -2522.8623 -990.9075 152.4706 49.7694 26.8272 -3.9362 79.2918 13.6951 -2313.7965 -2108.6109 -584.0430 -90.9317 4.2156 7.6468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.24819999999977 AuxInfo=1/0/N:9,10,6,7,24,25,22,23,5,20,21,18,19,16,17,4,8,14,15,12,13,11,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:51ONN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s2;s1s5;s6;s7;s3;s11;s11;s12;s13;s14;s15s16;s12;s13;s14;s15;s18;s19;s20s22;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3776454 0.1067455 0.0903005 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= 288 288 288 289 290 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 20503 NPrTT= 103888 LenC2= 16925 LenP2D= 51498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 2.75D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 286 287 288 288 288 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1036.73672325395 -1036.86835815845 -0.131634904499 -1037.09657514029 -0.228216981838 -1036.73488050523 0.361694635053 -1037.11748167752 -0.382601172284 -1037.15700475307 -0.039523075551 -1037.15730524512 -0.000300492049 -1037.15735676243 -0.000051517313 -1037.15737289592 -0.000016133486 -1037.15730368598 0.000069209942 -1037.15731240202 -0.000008716039 -1037.15730758311 0.000004818908 -1037.15731360469 -0.000006021583 -1037.15731380656 -0.000000201869 -1037.15731381126 -0.000000004697 -1037.15731381137 -0.000000000111 -1037.15731381147 -0.000000000106 -1037.15731381145 0.000000000020 -1037.15731381 18 1.033579231566e+03 -6.649926366129e+03 2.460611095606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 402653184 MDV= 402465443 LenX= 402465443 LenY= 402373798 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. -8.01961756e-02 -8.12510019e-02 1.66709700e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023236466 -0.009847318 -0.002540147 -0.003478664 0.002031885 -0.001340842 0.017660409 0.022443143 0.005778930 0.006969845 0.004048629 -0.015170938 0.013796566 0.002210742 0.000906506 -0.013313837 -0.004911089 -0.016095747 0.003048656 -0.015864932 -0.011327384 -0.021903069 0.020317962 -0.000986982 -0.016738702 0.004992421 0.003320158 0.003921206 -0.014102881 0.009938320 0.020895395 -0.024671306 0.006321179 -0.019538382 0.009876961 -0.013830696 0.007405544 0.012369061 -0.005572125 0.002889312 -0.011367002 0.015465504 0.002280922 -0.007217430 0.014667432 0.016646615 0.016462985 0.003108477 -0.018860382 -0.011819806 -0.006603965 0.001829777 0.005649161 -0.005463148 0.001396557 -0.005141450 -0.015165974 0.010515296 0.001668651 0.003301906 -0.005625753 -0.012252719 -0.001252501 0.001961589 0.011272480 -0.008865069 -0.005172466 0.004961265 -0.011905507 0.012322166 -0.004494499 0.006793547 -0.000128381 -0.015165248 0.005578021 0.002468776 0.006679572 0.014622610 0.000964948 -0.004928301 0.000549923 -0.003118473 -0.002424168 -0.004733607 -0.005381095 0.004969073 -0.000070034 0.001055600 0.007017314 0.013708155 0.008719181 0.003632043 -0.002913489 -0.001525524 0.005707967 0.014291344 -0.006982839 0.003872066 -0.002628882 0.001563685 0.004589705 0.006794566 0.002994398 0.006735681 -0.003740939 0.002867092 -0.003747070 -0.003664412 -0.003428707 -0.004847782 0.003183871 -0.004949698 0.005433594 -0.000941826 0.000822546 0.001597638 -0.005618939 0.006328130 0.000439407 0.000599925 -0.002424898 -0.006222618 0.003507025 0.005406363 -0.001382241 0.004524383 -0.001127993 -0.006458423 0.002762390 -0.006045444 0.000538528 -0.001359106 0.000182205 0.004838528 0.002450043 0.000273056 -0.004413751 0.004106437 0.002857242 -0.002673987 0.004614684 0.002700316 0.005083100 -0.003407525 -0.003957725 -0.000042299 -0.005193905 0.006457893 0.000680450 0.000824457 -0.002262788 -0.006123692 -0.001326105 0.024671306 0.008661971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1037.19065505192 -1037.19067615664 -0.000021104718 -1037.19067563046 0.000000526178 -1037.19067629192 -0.000000661457 -1037.19067630820 -0.000000016282 -1037.19067631145 -0.000000003249 -1037.19067631241 -0.000000000962 -1037.19067631240 0.000000000014 -1037.19067631248 -0.000000000080 -1037.19067631 9 1.031808840448e+03 -6.536353262705e+03 2.404925713652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 402653184 MDV= 402465443 LenX= 402465443 LenY= 402373798 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.792366 -14.038639 -13.975492 -9.944978 -9.938508 -9.924405 -9.923949 -9.923413 -9.922950 -9.911459 -9.911085 -9.911002 -9.910196 -9.909041 -9.909036 -9.908781 -9.908488 -9.908253 -9.907900 -9.906769 -9.905781 -9.905743 -9.890449 -9.876485 -9.873064 -0.970389 -0.824379 -0.816133 -0.781122 -0.776590 -0.729473 -0.703326 -0.691503 -0.682667 -0.677518 -0.676535 -0.652576 -0.642525 -0.594237 -0.582213 -0.576269 -0.550974 -0.545653 -0.542113 -0.527388 -0.506354 -0.502539 -0.493863 -0.463846 -0.446683 -0.438453 -0.432856 -0.427184 -0.417122 -0.410180 -0.400257 -0.398345 -0.393365 -0.391005 -0.384358 -0.377858 -0.377408 -0.372334 -0.370898 -0.351706 -0.344363 -0.340361 -0.337393 -0.329483 -0.327955 -0.322574 -0.316890 -0.316038 -0.311558 -0.307857 -0.303742 -0.298659 -0.297165 -0.295178 -0.290438 -0.277399 -0.276816 -0.275591 -0.243257 -0.238671 -0.224513 -0.218362 -0.203376 -0.184418 -0.150593 -0.081107 -0.071966 -0.035347 -0.032829 -0.004619 0.022254 0.038902 0.083535 0.087179 0.090158 0.094934 0.102465 0.103653 0.107312 0.110316 0.111482 0.116186 0.117385 0.125535 0.129880 0.131674 0.133444 0.136423 0.139091 0.143448 0.146820 0.155412 0.155811 0.162306 0.169794 0.174396 0.179598 0.181177 0.186215 0.188553 0.191132 0.194672 0.196246 0.199787 0.203645 0.207735 0.211805 0.214512 0.218157 0.223670 0.227434 0.234718 0.240596 0.242560 0.247170 0.251432 0.255891 0.259920 0.268695 0.277455 0.278550 0.281838 0.285178 0.287823 0.292048 0.299608 0.308118 0.314385 0.316475 0.323882 0.325229 0.330457 0.335671 0.341662 0.344979 0.349215 0.351362 0.352867 0.360282 0.365840 0.367727 0.369149 0.374756 0.375623 0.379986 0.384886 0.392469 0.394741 0.399897 0.401390 0.405219 0.408059 0.412949 0.416012 0.420605 0.425694 0.430769 0.434084 0.437915 0.448855 0.450778 0.462327 0.467794 0.471964 0.476262 0.484250 0.493594 0.500525 0.508053 0.513091 0.527641 0.531515 0.544982 0.547254 0.556134 0.560450 0.571369 0.580608 0.583438 0.592436 0.606539 0.624964 0.643435 0.652192 0.660973 0.671739 0.679172 0.692291 0.712295 0.717027 0.719093 0.753340 0.766595 0.785055 0.795924 0.813243 0.819214 0.849631 0.850978 0.869129 0.873605 0.887128 0.906564 0.916079 0.925881 0.930767 0.938082 0.946078 0.952226 0.955628 0.964637 0.973547 0.984450 0.994686 0.999065 1.008292 1.023336 1.035618 1.039354 1.060672 1.063068 1.080650 1.091429 1.099777 1.102188 1.105250 1.116453 1.126887 1.131244 1.142639 1.154415 1.166566 1.199707 1.201985 1.204995 1.222356 1.230576 1.249886 1.255334 1.270392 1.305126 1.309441 1.317494 1.360875 1.384791 1.420950 1.445649 1.473526 1.476502 1.515856 1.542879 1.758897 22.254810 22.431041 22.493982 22.497574 22.538929 22.565535 22.569679 22.573143 22.575962 22.583701 22.606275 22.644063 22.645871 22.659202 22.673770 22.675467 22.686112 22.697434 22.723308 22.761967 22.777030 22.793519 31.512132 31.559255 41.517479 29.117182 22.046518 22.049654 15.952463 15.958700 15.954328 15.953621 15.953678 15.954202 15.953485 15.959160 15.955098 15.955396 15.954834 15.954953 15.959208 15.955556 15.954507 15.955691 15.954019 15.958412 15.954150 15.956723 15.957129 15.957007 2.440853 1.710750 1.802380 1.518037 1.689442 1.537068 1.520379 1.609164 1.648052 1.405159 1.672050 1.637955 1.546621 1.570296 1.547003 1.567549 1.381837 1.488139 1.507719 1.467427 1.337425 1.463837 1.321154 1.411408 1.313315 1.308189 1.277295 1.065274 1.229433 1.302065 1.238613 1.272602 1.271709 1.290752 1.233526 1.243941 1.222863 1.101650 1.204593 1.469346 1.187966 1.342259 1.211572 1.136932 1.261003 1.214317 1.402484 1.313272 1.391313 1.318782 1.394795 1.226111 1.271655 1.398412 1.278287 1.195987 1.187582 1.271195 1.427397 1.150921 1.294326 2.068664 1.563118 1.627233 1.686297 1.416544 1.690884 1.447236 1.434182 1.763586 1.756647 2.548623 1.218747 1.141202 1.267795 1.382138 1.497750 1.402901 1.340031 1.340762 1.416698 1.563335 1.468151 1.420465 1.226070 1.180755 1.162017 1.148797 1.182044 1.184802 1.198317 1.155211 1.271114 1.138032 1.109440 1.137681 1.169595 1.129628 1.347893 1.324960 1.240292 1.247199 1.079071 1.708448 1.295201 1.158568 1.259562 1.208239 1.166578 1.216213 1.452275 1.152582 1.349476 1.423922 1.236358 1.385728 1.238288 1.386690 1.408315 1.533115 1.367336 1.440981 1.350653 1.400732 1.322279 1.403402 1.446552 1.554223 1.585168 1.647883 1.754568 1.592507 1.721290 1.910937 1.802072 1.663651 1.993394 1.647484 1.758798 1.770277 1.610875 1.715730 2.002036 1.701262 1.917242 1.783226 1.824033 1.834518 1.713342 2.068260 2.077595 1.763600 2.166399 1.796797 2.017476 2.018747 2.012000 2.021852 2.213350 1.955042 1.824314 2.101183 1.849478 2.352407 2.185541 1.950012 1.920022 2.223685 1.990966 1.979417 2.197674 1.915418 1.872977 2.303714 1.993088 2.175210 2.210970 2.002871 2.047214 2.308026 1.933767 3.096005 2.570231 2.175175 2.362450 2.108688 2.360585 2.117391 2.209123 2.455479 2.545468 2.284590 2.221135 2.263406 2.314115 2.405719 2.316495 2.603125 2.614883 2.677904 2.564830 2.748467 2.973145 2.950766 2.929489 2.933983 2.897137 2.944606 2.868486 2.848786 2.885126 2.952304 2.948259 2.876999 2.908586 2.900353 3.032856 2.915645 2.958375 2.667174 2.749619 2.655874 2.720756 2.645438 2.776972 2.696646 2.655050 2.605087 2.654521 2.567595 2.761084 2.683937 2.731298 2.833370 2.761351 2.748191 2.723370 2.692108 2.984896 2.980892 2.761621 2.754035 2.897722 3.054079 2.762682 3.094545 3.056492 3.720598 2.941242 2.994196 3.892458 5.113866 57.415878 57.406258 57.404196 57.408599 57.406634 57.410845 57.405137 57.409917 57.402902 57.403236 57.400362 57.404022 57.385023 57.382093 57.382141 57.398742 57.395006 57.386586 57.405138 57.394756 57.381493 57.386432 80.066062 80.071954 105.845818 1.031808840448D+03 PT14555S Wed May 3 01:09:08 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 1.13243 0.85917 0.95591 0.93275 0.92647 1.15002 1.33092 0.16979 0.32488 0.46987 1.15941 0.83080 0.83709 0.75034 0.90730 0.94861 1.16582 0.03535 0.07756 0.33025 1.16011 0.82978 0.92338 0.81112 0.78101 1.13241 0.89331 -0.05596 0.17978 0.27361 1.17425 0.81417 0.73216 0.61679 0.83536 0.92593 0.90608 0.05198 0.13939 0.15066 1.17422 0.81415 0.72443 0.61832 0.87162 0.91003 0.91101 0.11011 0.15157 0.17708 1.17427 0.81421 0.73495 0.59102 0.85739 0.86239 0.94273 0.03722 0.11628 0.18628 1.17427 0.81420 0.73456 0.58871 0.92685 0.85299 0.88059 0.14298 0.06136 0.14636 1.17434 0.81410 0.74854 0.57911 0.84031 0.80443 0.97391 0.08736 0.07699 0.19773 1.17420 0.81431 0.72571 0.67924 0.88332 0.92072 0.92518 0.15043 0.23288 0.24238 1.17420 0.81430 0.72555 0.68472 0.90720 0.89094 0.93180 0.19037 0.17914 0.24891 1.17426 0.81376 0.76067 0.45363 0.92288 0.89687 0.79663 0.00595 0.15911 0.26023 1.17430 0.81373 0.75648 0.42546 0.90166 0.87884 0.84805 -0.14194 0.00449 0.04955 1.17428 0.81372 0.75530 0.42392 0.84351 0.90237 0.88697 0.10131 -0.14383 -0.00833 1.17431 0.81381 0.75690 0.43097 0.92425 0.85991 0.84356 -0.13626 0.03754 -0.05026 1.17431 0.81381 0.75656 0.43537 0.82864 0.92504 0.87378 0.14352 -0.21890 -0.08250 1.17435 0.81395 0.75186 0.53561 0.88110 0.85399 0.89677 0.19870 0.14918 0.13937 1.17435 0.81394 0.75209 0.53580 0.86767 0.87988 0.88384 0.15352 0.22401 0.10913 1.17436 0.81393 0.75480 0.53917 0.92881 0.85617 0.84383 0.09818 0.17114 0.22315 1.17436 0.81390 0.75724 0.52529 0.80104 0.94339 0.87904 0.15751 0.11946 0.15106 1.17435 0.81399 0.75269 0.54519 0.91976 0.86137 0.84882 0.08508 0.18732 0.22943 1.17435 0.81399 0.75194 0.54607 0.81686 0.92786 0.88686 0.19373 0.14412 0.17078 1.17437 0.81410 0.75580 0.51031 0.92305 0.86904 0.83782 0.01261 0.18361 0.15923 1.17436 0.81410 0.75469 0.51596 0.82634 0.91963 0.88758 0.22574 -0.02932 0.17288 1.17437 0.81411 0.75507 0.51963 0.94048 0.85544 0.83201 0.15476 0.09184 0.11082 1.17437 0.81410 0.75512 0.52191 0.81516 0.93834 0.87368 0.17930 0.11576 0.06412 0.52075 0.31170 0.51984 0.21155 0.51392 0.26080 0.52050 0.26706 0.52050 0.29980 0.52460 0.26057 0.52103 0.30058 0.52324 0.25006 0.51936 0.27898 0.52170 0.26609 0.51154 0.25264 0.51814 0.25864 0.51523 0.27105 0.51108 0.25312 0.51736 0.25350 0.51531 0.27081 0.51990 0.25842 0.51991 0.25826 0.51789 0.22063 0.51913 0.22767 0.51995 0.23233 0.52013 0.23311 0.52051 0.24286 0.52069 0.24156 0.52065 0.24496 0.52082 0.24505 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 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.252224 -0.042517 0.071452 -0.346764 -0.462546 -0.316737 -0.322876 -0.296803 -0.748374 -0.747134 -0.243983 0.289376 0.250766 0.345258 0.350379 -0.394880 -0.394231 -0.403542 -0.322291 -0.418007 -0.426561 -0.239948 -0.261962 -0.248542 -0.251864 0.167549 0.268618 0.225288 0.212439 0.179700 0.214837 0.178396 0.226699 0.201658 0.212209 0.235824 0.223220 0.213726 0.235796 0.229137 0.213883 0.221686 0.221832 0.261484 0.253199 0.247712 0.246764 0.236622 0.237754 0.234397 0.234128 0.00000 -9.92441 -9.92395 -9.92341 -9.92295 -9.91146 -9.91108 -9.91100 -9.91020 -9.90904 -9.90904 -9.90878 -9.90849 -9.90825 -9.90790 -9.90677 -9.90578 -9.90574 -9.89045 -9.87648 -9.87306 -0.97039 -0.82438 -0.81613 -0.78112 -0.77659 -0.72947 -0.70333 -0.69150 -0.68267 -0.67752 -0.67653 -0.65258 -0.64252 -0.59424 -0.58221 -0.57627 -0.55097 -0.54565 -0.54211 -0.52739 -0.50635 -0.50254 -0.49386 -0.46385 -0.44668 -0.43845 -0.43286 -0.42718 -0.41712 -0.41018 -0.40026 -0.39834 -0.39337 -0.39101 -0.38436 -0.37786 -0.37741 -0.37233 -0.37090 -0.35171 -0.34436 -0.34036 -0.33739 -0.32948 -0.32796 -0.32257 -0.31689 -0.31604 -0.31156 -0.30786 -0.30374 -0.29866 -0.29716 -0.29518 -0.29044 -0.27740 -0.27682 -0.27559 -0.24326 -0.23867 -0.22451 -0.21836 -0.20338 -0.18442 -0.15059 -0.08111 -0.07197 -0.03535 -0.03283 -0.00462 0.02225 0.03890 0.08354 0.08718 0.09016 0.09493 0.10246 0.10365 0.10731 0.11032 0.11148 0.11619 0.11739 0.12553 0.12988 0.13167 0.13344 0.13642 0.13909 0.14345 0.14682 0.15541 0.15581 0.16231 0.16979 0.17440 0.17960 0.18118 0.18621 0.18855 0.19113 0.19467 0.19625 0.19979 0.20365 0.20773 0.21180 0.21451 0.21816 0.22367 0.22743 0.23472 0.24060 0.24256 0.24717 0.25143 0.25589 0.25992 0.26870 0.27745 0.27855 0.28184 0.28518 0.28782 0.29205 0.29961 0.30812 0.31439 0.31647 0.32388 0.32523 0.33046 0.33567 0.34166 0.34498 0.34922 0.35136 0.35287 0.36028 0.36584 0.36773 0.36915 0.37476 0.37562 0.37999 0.38489 0.39247 0.39474 0.39990 0.40139 0.40522 0.40806 0.41295 0.41601 0.42060 0.42569 0.43077 0.43408 0.43791 0.44886 0.45078 0.46233 0.46779 0.47196 0.47626 0.48425 0.49359 0.50053 0.50805 0.51309 0.52764 0.53152 0.54498 0.54725 0.55613 0.56045 0.57137 0.58061 0.58344 0.59244 0.60654 0.62496 0.64344 0.65219 0.66097 0.67174 0.67917 0.69229 0.71229 0.71703 0.71909 0.75334 0.76660 0.78505 0.79592 0.81324 0.81921 0.84963 0.85098 0.86913 0.87361 0.88713 0.90656 0.91608 0.92588 0.93077 0.93808 0.94608 0.95223 0.95563 0.96464 0.97355 0.98445 0.99469 0.99907 1.00829 1.02334 1.03562 1.03935 1.06067 1.06307 1.08065 1.09143 1.09978 1.10219 1.10525 1.11645 1.12689 1.13124 1.14264 1.15441 1.16657 1.19971 1.20199 1.20500 1.22236 1.23058 1.24989 1.25533 1.27039 1.30513 1.30944 1.31749 1.36087 1.38479 1.42095 1.44565 1.47353 1.47650 1.51586 1.54288 1.75890 22.25481 22.43104 22.49398 22.49757 22.53893 22.56553 22.56968 22.57314 22.57596 22.58370 22.60628 22.64406 22.64587 22.65920 22.67377 22.67547 22.68611 22.69743 22.72331 22.76197 22.77703 22.79352 31.51213 31.55926 41.51748 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 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1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 1.13256 0.85910 0.96177 0.95210 0.90413 1.12550 1.31739 0.20633 0.33946 0.47784 1.15941 0.83088 0.82882 0.76923 0.89593 0.89419 1.21399 0.05174 0.04109 0.42181 1.16025 0.82967 0.92940 0.83276 0.75502 1.11825 0.88002 -0.01887 0.20042 0.28914 1.17434 0.81422 0.73168 0.63336 0.80681 0.92321 0.89830 0.04642 0.15369 0.16058 1.17428 0.81417 0.72695 0.61482 0.85747 0.89918 0.91046 0.08828 0.14698 0.18456 1.17436 0.81425 0.73375 0.61659 0.85570 0.87287 0.89162 0.05575 0.14125 0.16237 1.17436 0.81425 0.73393 0.61419 0.92866 0.79349 0.89775 0.17204 0.03627 0.15626 1.17445 0.81412 0.74995 0.60418 0.84340 0.76884 0.96076 0.08201 0.07503 0.19245 1.17426 0.81434 0.72718 0.67565 0.87657 0.91525 0.91138 0.14773 0.22543 0.21052 1.17426 0.81433 0.72658 0.68240 0.91681 0.89099 0.89610 0.22065 0.17394 0.18418 1.17434 0.81382 0.75917 0.48716 0.90246 0.89161 0.78531 0.00125 0.11508 0.27125 1.17436 0.81378 0.75333 0.47091 0.88632 0.86167 0.84727 -0.13633 0.04756 0.04290 1.17434 0.81380 0.75168 0.46116 0.84926 0.88511 0.86681 0.09288 -0.13630 0.00292 1.17437 0.81386 0.75618 0.45217 0.90668 0.85371 0.83954 -0.17029 0.05537 -0.07996 1.17438 0.81385 0.75647 0.45766 0.83857 0.90772 0.85119 0.09333 -0.20961 -0.09455 1.17439 0.81396 0.75075 0.56222 0.88273 0.85911 0.86644 0.22055 0.14136 0.14095 1.17439 0.81397 0.75009 0.56458 0.85949 0.88589 0.86379 0.15230 0.22238 0.12504 1.17440 0.81396 0.75547 0.55287 0.92163 0.83624 0.85027 0.09800 0.14816 0.21440 1.17439 0.81395 0.75595 0.55170 0.81250 0.93243 0.86375 0.15480 0.09512 0.18578 1.17439 0.81401 0.75299 0.55656 0.90315 0.85073 0.85604 0.11055 0.17721 0.22086 1.17439 0.81401 0.75257 0.55920 0.82915 0.90766 0.87360 0.18895 0.12215 0.19916 1.17441 0.81413 0.75513 0.53077 0.90351 0.85703 0.84529 0.01146 0.19600 0.15688 1.17441 0.81414 0.75465 0.53432 0.83291 0.90516 0.86916 0.21481 -0.00235 0.16004 1.17441 0.81413 0.75422 0.53791 0.92516 0.84515 0.83657 0.14376 0.12085 0.09430 1.17441 0.81413 0.75441 0.53889 0.82447 0.92642 0.85567 0.15775 0.13403 0.06840 0.51231 0.30971 0.51565 0.24510 0.50976 0.26161 0.51232 0.29340 0.51240 0.30235 0.51858 0.28084 0.51276 0.30079 0.51834 0.28207 0.51383 0.28426 0.51489 0.26822 0.50908 0.26388 0.51250 0.27954 0.50969 0.28584 0.50924 0.26738 0.51212 0.26169 0.50974 0.28833 0.51634 0.27251 0.51641 0.27345 0.51390 0.23002 0.51474 0.22629 0.51653 0.24424 0.51652 0.24397 0.51567 0.25346 0.51537 0.25216 0.51603 0.25367 0.51601 0.25206 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 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.276190 -0.107091 0.023938 -0.342609 -0.417142 -0.318508 -0.321196 -0.265189 -0.678316 -0.680235 -0.201442 0.238239 0.238326 0.398377 0.411010 -0.412464 -0.411908 -0.365388 -0.340372 -0.416489 -0.420842 -0.244626 -0.257245 -0.246454 -0.248591 0.177974 0.239249 0.228631 0.194274 0.185244 0.200579 0.186458 0.199585 0.201920 0.216891 0.227042 0.207952 0.204463 0.223385 0.226191 0.201923 0.211152 0.210149 0.256073 0.258970 0.239222 0.239510 0.230866 0.232472 0.230303 0.231932 0.00000 -2.58844276e-02 -1.90752508e-01 2.97858728e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0658 -0.4848 0.7571 0.9014 -136.2249 -137.3639 -145.3855 0.9939 1.7240 -5.3810 3.4332 2.2942 -5.7274 0.9939 1.7240 -5.3810 146.5974 -16.3592 -25.7100 12.1325 35.6975 39.9914 34.5400 -2.6451 -10.7036 -32.8298 -11863.7872 -2973.8920 -835.7083 315.3420 -13.6937 99.6788 -25.1605 18.7971 12.8146 -2510.8586 -2203.3534 -641.5280 -55.3173 -19.4115 24.5872 0 -1037.1906763 4.667E-9 5.898E-6 2.5525166,1.7056947,-4.2582113,0.738965,1.2817531,-4.000638 C01 [X(C22H26N2O1)] -0.0258844 -0.1907525 0.2978587 @ -0.000004028 -0.000025879 -0.000010554 -0.000003454 -0.000004106 0.000010435 0.000019331 -0.000002391 0.000003385 -0.000000274 -0.000003461 -0.000002730 0.000008759 -0.000002471 -0.000001597 0.000003943 0.000001265 -0.000001753 0.000008461 0.000021016 -0.000020603 -0.000018276 0.000024194 0.000014124 -0.000002112 0.000004919 0.000003966 0.000000487 0.000003976 0.000004471 -0.000005243 0.000009683 0.000007211 -0.000000627 -0.000005297 -0.000006112 0.000001500 -0.000000975 -0.000010805 0.000005429 -0.000004412 0.000005108 0.000002072 0.000003862 0.000001468 -0.000003228 -0.000001313 -0.000006100 -0.000000738 -0.000000306 -0.000002518 0.000006541 -0.000004232 0.000001272 -0.000002919 -0.000011784 -0.000000967 -0.000002040 -0.000002469 -0.000004617 -0.000007732 -0.000002463 -0.000006488 -0.000000637 -0.000006732 0.000000141 -0.000000171 0.000006661 0.000001528 -0.000004566 -0.000003666 -0.000001791 0.000003766 0.000003335 0.000003094 0.000001334 0.000001242 -0.000000822 -0.000001034 0.000003747 0.000006195 0.000001492 0.000005340 0.000002781 -0.000003393 -0.000001737 0.000002752 0.000001349 0.000002784 0.000005451 -0.000001409 0.000000688 -0.000000644 -0.000002270 -0.000004706 0.000007850 0.000002322 -0.000000886 0.000000644 0.000004109 -0.000002324 -0.000005521 0.000001640 -0.000004587 -0.000000761 0.000000507 0.000002162 0.000003385 0.000001366 0.000007561 0.000003302 0.000007114 0.000001088 0.000001380 -0.000001160 -0.000001901 -0.000000029 -0.000004701 0.000002850 0.000000376 -0.000002639 0.000006097 0.000001342 -0.000001201 -0.000004906 -0.000002443 -0.000000388 -0.000000769 -0.000001795 -0.000001127 -0.000001662 0.000000531 0.000000096 0.000003769 0.000002809 -0.000000929 -0.000003434 -0.000001715 -0.000002549 0.000000242 -0.000001124 0.000000952 -0.000003859 0.000001114 -0.000001041 -0.000000594 0.000001011 -0.000000396 -0.000004906 -0.000002978 -0.000002287 0.000001752 -0.000002662 308.24819999999977 AuxInfo=1/0/N:9,10,6,7,24,25,22,23,5,20,21,18,19,16,17,4,8,14,15,12,13,11,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:51ONN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s2;s1s5;s6;s7;s3;s11;s11;s12;s13;s14;s15s16;s12;s13;s14;s15;s18;s19;s20s22;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000032962 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.24819999999977 0 1 AuxInfo=1/0/N:9,10,6,7,24,25,22,23,5,20,21,18,19,16,17,4,8,14,15,12,13,11,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:51ONN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s2;s1s5;s6;s7;s3;s11;s11;s12;s13;s14;s15s16;s12;s13;s14;s15;s18;s19;s20s22;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2640.inp" -scrdir="/scratch/" chk=000032962-Freq.chk nprocshared=4 mem=3GB #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 000032962 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000078 0.000016 0.092766 0.024153 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.577760e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2062.4280613809 302 704 302 90 90 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 51 51 51 1.00e+00 60 F C22H26N2O 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 0 308.24819999999977 AuxInfo=1/0/N:9,10,6,7,24,25,22,23,5,20,21,18,19,16,17,4,8,14,15,12,13,11,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:51ONN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s2;s1s5;s6;s7;s3;s11;s11;s12;s13;s14;s15s16;s12;s13;s14;s15;s18;s19;s20s22;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3776454 0.1067455 0.0903005 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= 20503 NPrTT= 103888 LenC2= 16925 LenP2D= 51498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 2.75D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 286 287 288 288 288 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1036.80497263295 -1036.91285878350 -0.107886150547 -1037.10923523088 -0.196376447379 -1034.81640502670 2.292830204177 -1036.86432747021 -2.047922443503 -1037.15737296389 -0.293045493687 -1037.18778984145 -0.030416877555 -1037.18947986999 -0.001690028545 -1037.19049498563 -0.001015115635 -1037.19056581697 -0.000070831343 -1037.19057070742 -0.000004890446 -1037.19065159240 -0.000080884983 -1037.19065933245 -0.000007740055 -1037.19065857567 0.000000756787 -1037.19065944904 -0.000000873370 -1037.19065949966 -0.000000050622 -1037.19065950103 -0.000000001367 -1037.19065950112 -0.000000000089 -1037.19065950110 0.000000000020 -1037.19065950 19 1.031808961862e+03 -6.536353511846e+03 2.404925829101e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296392 IEndB= 296392 NGot= 402653184 MDV= 402464939 LenX= 402464939 LenY= 402373294 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652368 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= 700000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 7.39D+02 1.32D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 2.11D+02 2.43D+00. 153 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 1.01D+00 7.43D-02. 153 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 5.49D-04 1.67D-03. 86 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 8.06D-08 2.55D-05. 5 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 1.03D-11 2.52D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 3.76D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 706 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.524 44.850 289.804 -35.403 18.628 189.685 592.180 100.994 576.308 -104.087 63.633 376.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9641.900S Wed May 3 01:49:42 2017 -18.79237 -14.03864 -13.97548 -9.94498 -9.93851 -9.92440 -9.92394 -9.92341 -9.92295 -9.91146 -9.91108 -9.91100 -9.91020 -9.90904 -9.90903 -9.90878 -9.90849 -9.90826 -9.90790 -9.90676 -9.90578 -9.90575 -9.89045 -9.87648 -9.87306 -0.97039 -0.82438 -0.81613 -0.78112 -0.77659 -0.72947 -0.70333 -0.69150 -0.68267 -0.67752 -0.67654 -0.65258 -0.64252 -0.59424 -0.58221 -0.57627 -0.55097 -0.54565 -0.54211 -0.52739 -0.50635 -0.50254 -0.49386 -0.46385 -0.44668 -0.43845 -0.43286 -0.42718 -0.41712 -0.41018 -0.40026 -0.39834 -0.39336 -0.39100 -0.38436 -0.37786 -0.37741 -0.37233 -0.37090 -0.35171 -0.34436 -0.34036 -0.33739 -0.32948 -0.32796 -0.32257 -0.31689 -0.31604 -0.31156 -0.30786 -0.30374 -0.29866 -0.29716 -0.29518 -0.29044 -0.27740 -0.27682 -0.27559 -0.24326 -0.23867 -0.22451 -0.21836 -0.20338 -0.18442 -0.15059 -0.08111 -0.07196 -0.03535 -0.03283 -0.00462 0.02226 0.03890 0.08354 0.08718 0.09016 0.09494 0.10246 0.10365 0.10731 0.11032 0.11148 0.11619 0.11739 0.12554 0.12988 0.13168 0.13345 0.13642 0.13909 0.14346 0.14682 0.15541 0.15581 0.16231 0.16980 0.17440 0.17960 0.18118 0.18621 0.18856 0.19114 0.19467 0.19625 0.19979 0.20365 0.20774 0.21181 0.21453 0.21816 0.22367 0.22744 0.23473 0.24060 0.24257 0.24719 0.25143 0.25589 0.25992 0.26870 0.27745 0.27855 0.28184 0.28518 0.28781 0.29205 0.29960 0.30812 0.31439 0.31648 0.32388 0.32524 0.33047 0.33569 0.34167 0.34499 0.34922 0.35136 0.35287 0.36029 0.36584 0.36773 0.36915 0.37476 0.37562 0.37998 0.38488 0.39246 0.39474 0.39989 0.40139 0.40522 0.40806 0.41295 0.41602 0.42060 0.42570 0.43078 0.43409 0.43792 0.44888 0.45077 0.46234 0.46780 0.47198 0.47626 0.48426 0.49359 0.50053 0.50805 0.51311 0.52767 0.53153 0.54498 0.54725 0.55614 0.56046 0.57136 0.58059 0.58344 0.59244 0.60655 0.62496 0.64345 0.65220 0.66099 0.67175 0.67918 0.69229 0.71230 0.71705 0.71911 0.75335 0.76661 0.78507 0.79595 0.81325 0.81922 0.84964 0.85098 0.86913 0.87361 0.88713 0.90657 0.91608 0.92588 0.93077 0.93809 0.94608 0.95223 0.95562 0.96463 0.97354 0.98445 0.99468 0.99907 1.00829 1.02334 1.03562 1.03937 1.06068 1.06307 1.08065 1.09144 1.09978 1.10220 1.10526 1.11645 1.12689 1.13125 1.14263 1.15442 1.16657 1.19971 1.20199 1.20500 1.22236 1.23057 1.24989 1.25534 1.27038 1.30513 1.30944 1.31750 1.36087 1.38479 1.42096 1.44565 1.47354 1.47651 1.51586 1.54288 1.75890 22.25481 22.43104 22.49398 22.49757 22.53893 22.56554 22.56968 22.57315 22.57596 22.58370 22.60628 22.64406 22.64588 22.65920 22.67377 22.67547 22.68611 22.69744 22.72331 22.76197 22.77703 22.79352 31.51213 31.55926 41.51748 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 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.276190 -0.107102 0.023952 -0.342635 -0.417130 -0.318488 -0.321182 -0.265228 -0.678258 -0.680186 -0.201575 0.238255 0.238318 0.398393 0.411132 -0.412461 -0.411913 -0.365383 -0.340356 -0.416474 -0.420872 -0.244623 -0.257281 -0.246441 -0.248610 0.177973 0.239246 0.228630 0.194280 0.185241 0.200570 0.186461 0.199573 0.201937 0.216906 0.227023 0.207936 0.204449 0.223369 0.226175 0.201914 0.211151 0.210151 0.256089 0.258943 0.239211 0.239518 0.230868 0.232482 0.230301 0.231941 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 O N N C C C C C C C C C C C C C C C C C C C C C C -0.276190 -0.107102 0.023952 0.074584 0.005780 0.067324 0.064853 0.153614 -0.038849 -0.028728 -0.201575 0.238255 0.238318 0.398393 0.411132 -0.201309 -0.201762 -0.109294 -0.081413 -0.177264 -0.181354 -0.013754 -0.024799 -0.016141 -0.016669 0.00000 1.96227970e-02 2.01960087e-01 2.90787631e-01 3.46524429e+02 4.48498259e+01 2.89803995e+02 -3.54031992e+01 1.86276519e+01 1.89684571e+02 -7.5852 -5.0262 -0.0008 -0.0007 -0.0005 3.1482 6.4110 19.8831 21.0065 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.9902 19.8782 20.9346 48.3083 55.6346 61.7960 78.1361 85.2791 87.9557 109.4507 122.7146 154.4683 175.5572 194.3861 199.7766 213.0300 234.0803 247.6706 254.7128 279.3620 292.7296 299.5492 327.0545 342.4263 368.8740 388.9665 398.1641 432.3951 445.2321 457.4307 475.2879 482.5600 508.5343 530.7590 551.0871 587.5603 605.2332 636.6015 670.4445 685.1291 713.4314 725.5785 734.6802 750.4897 761.3571 775.6439 780.4327 795.9602 797.8206 805.0955 813.3847 842.8277 867.6535 881.1944 888.1632 893.1829 906.0044 922.7903 949.9312 957.3781 967.7414 984.2833 988.5240 994.1994 994.7860 1039.1082 1040.4737 1052.7453 1063.9801 1073.3437 1080.8470 1085.0072 1094.1363 1096.5775 1115.7444 1124.1545 1163.3026 1167.2654 1173.4973 1176.7744 1182.2267 1194.5489 1205.9251 1228.7000 1247.9937 1248.8601 1258.5541 1279.5604 1284.4983 1291.1760 1297.5056 1319.0616 1329.0622 1353.4698 1359.6333 1367.2146 1380.1464 1381.6535 1386.4932 1386.6573 1387.6148 1411.0897 1417.4874 1452.0943 1456.6426 1461.2671 1463.3094 1470.1772 1473.5715 1476.7796 1479.3877 1485.1818 1486.8185 1487.9417 1490.8896 1515.1764 1567.4170 1569.0457 1602.0161 1604.5878 1638.9508 2841.2824 2845.1494 2859.9047 2980.0654 2980.4455 2981.9227 2994.6004 3023.1824 3031.2484 3043.8189 3055.9417 3070.2011 3074.1162 3074.6718 3086.4187 3088.5379 3090.3433 3113.1246 3120.8597 3121.7313 3136.0512 3136.7690 3154.2396 3156.6588 3169.4449 3176.3114 4.1363 4.2024 3.7306 4.5708 4.0370 2.9432 2.5815 2.1712 3.2141 3.4627 5.5256 1.5946 3.9941 3.0582 1.7912 1.7943 2.2678 3.3920 2.5723 2.4761 2.2816 4.2774 4.0411 5.8628 4.5543 3.3690 3.0885 3.6303 3.3209 2.7894 3.8227 3.5943 3.4893 5.2804 4.1214 3.0839 4.9059 5.1771 5.9310 5.7055 4.9880 1.5392 1.9947 2.0853 1.8066 1.7334 2.1135 1.2711 1.1690 3.3418 1.6973 2.9590 1.7457 1.7244 1.6636 2.8476 3.3112 2.6717 1.5997 1.4038 3.0608 1.3509 1.3403 1.3487 2.2483 2.9173 2.7069 2.2338 2.4141 1.9259 1.8287 2.2395 2.6044 2.5010 1.8320 1.8406 1.9430 1.8082 1.4241 1.1127 1.4784 1.3443 2.1527 1.9881 1.4416 1.4241 1.6085 1.1535 1.2187 1.1711 1.4928 1.4029 2.5483 1.3473 1.3372 1.3366 9.1142 1.4373 3.9480 1.3263 1.2298 1.6726 2.0257 1.0799 2.1721 1.0532 1.0553 1.0631 2.5381 1.0622 1.1066 1.0750 1.0638 2.9776 1.0715 6.1197 7.4252 6.9205 5.9312 6.0443 7.1647 1.0721 1.0721 1.0712 1.0357 1.0567 1.0358 1.0629 1.0866 1.0873 1.1010 1.0963 1.0979 1.0979 1.0964 1.0839 1.1003 1.1002 1.0941 1.0869 1.0871 1.0897 1.0891 1.0945 1.0966 1.0993 1.0970 0.0001 0.0010 0.0010 0.0063 0.0074 0.0066 0.0093 0.0093 0.0147 0.0244 0.0490 0.0224 0.0725 0.0681 0.0421 0.0480 0.0732 0.1226 0.0983 0.1139 0.1152 0.2261 0.2547 0.4050 0.3651 0.3003 0.2885 0.3999 0.3879 0.3439 0.5088 0.4931 0.5317 0.8764 0.7374 0.6273 1.0588 1.2362 1.5707 1.5779 1.4958 0.4774 0.6343 0.6920 0.6170 0.6144 0.7584 0.4745 0.4384 1.2762 0.6616 1.2384 0.7743 0.7889 0.7732 1.3385 1.6014 1.3404 0.8505 0.7581 1.6889 0.7711 0.7717 0.7854 1.3109 1.8559 1.7266 1.4586 1.6102 1.3072 1.2587 1.5534 1.8370 1.7719 1.3437 1.3705 1.5492 1.4516 1.1555 0.9078 1.2174 1.1302 1.8445 1.7684 1.3229 1.3086 1.5011 1.1127 1.1847 1.1503 1.4807 1.4382 2.6521 1.4542 1.4564 1.4721 10.2287 1.6166 4.4716 1.5026 1.3951 1.9622 2.3981 1.3416 2.7154 1.3251 1.3314 1.3538 3.2471 1.3648 1.4270 1.3971 1.3855 3.8841 1.4032 8.2777 10.7480 10.0383 8.9687 9.1690 11.3392 5.0996 5.1131 5.1619 5.4192 5.5305 5.4266 5.6159 5.8510 5.8862 6.0100 6.0319 6.0972 6.1131 6.1070 6.0836 6.1840 6.1907 6.2472 6.2373 6.2419 6.3141 6.3137 6.4160 6.4382 6.5064 6.5209 0.0437 0.0058 0.2165 0.2394 0.0547 0.5983 1.1259 0.4468 0.2957 0.9277 2.2701 1.3893 1.3822 0.1673 1.1674 1.3400 0.1832 3.4265 1.6296 1.2147 0.7251 3.7724 2.3580 1.7408 1.2699 0.6328 4.0721 8.3690 1.6713 5.4589 5.1271 8.6373 0.9627 4.7770 4.4940 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