Gaussian 09 GINC-KIMIK2075 CBGUSER 000074754 EM64L-G09RevD.01 6-Jun-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 298.2334999999998 0 1 AuxInfo=1/0/N:18,19,20,21,24,23,15,22,17,16,13,6,7,9,10,14,12,8,11,5,4,2,3,1/E:(1,2,3,4)(12,13)(14,15)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,24.1/rA:53O1NNNCCCC3CCC3C3C3C3C3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s3s7;s1s4s5;s8;s8;s12;s13;s12;s14s15;s2;s2;s3;s3;s14;s16;s22s23;s6;s6;s7;s7;s9;s9;s10;s10;s13;s15;s16;s4;s4;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22262.inp" -scrdir="/scratch/" chk=000074754.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 000074754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 11 9 18 19 10 20 21 11 36 37 6 7 8 11 9 25 26 10 27 28 12 13 29 30 31 32 14 16 15 33 17 22 17 34 23 35 38 39 40 41 42 43 44 45 46 47 48 49 50 24 51 24 52 53 1.2308 1.4607 1.4631 1.4631 1.4557 1.4648 1.4648 1.3798 1.0145 1.0146 1.5684 1.5723 1.5476 1.5593 1.536 1.0984 1.0943 1.5371 1.0861 1.0947 1.3786 1.3731 1.0958 1.0947 1.0961 1.097 1.4152 1.4044 1.3917 1.0807 1.4045 1.4044 1.3953 1.0862 1.3953 1.0724 1.0881 1.0958 1.0962 1.0957 1.0973 1.0963 1.0946 1.0969 1.0962 1.0943 1.0957 1.0961 1.0956 1.3951 1.088 1.3917 1.0864 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 9 9 18 10 10 20 11 11 36 6 6 6 7 7 8 5 5 5 9 9 25 5 5 5 10 10 27 5 5 12 2 2 2 6 6 29 3 3 3 7 7 31 1 1 4 8 8 14 8 8 15 12 12 17 13 13 17 12 12 23 14 14 15 2 2 2 39 39 40 2 2 2 42 42 43 3 3 3 45 45 46 3 3 3 48 48 49 14 14 24 16 16 24 22 22 23 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 18 19 19 20 21 21 36 37 37 7 8 11 8 11 11 9 25 26 25 26 26 10 27 28 27 28 28 12 13 13 6 29 30 29 30 30 7 31 32 31 32 32 4 5 5 14 16 16 15 33 33 17 22 22 17 34 34 23 35 35 15 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 24 51 51 24 52 52 23 53 53 110.5166 110.5278 110.3855 110.7129 110.7026 110.1939 122.8761 120.6925 116.4273 110.3589 113.516 107.4711 109.6664 108.0505 107.5771 115.1929 110.7837 106.5318 106.8076 109.3923 107.9424 117.8537 116.3483 105.6246 106.0792 108.6572 100.7314 120.2597 115.4507 124.2896 109.9885 109.2281 109.3006 109.642 110.9872 107.6462 113.3411 108.3993 110.2179 108.457 109.3476 106.8531 122.0646 123.147 114.7883 117.5121 123.2164 119.2716 118.2019 126.4085 115.3889 119.2821 119.2808 121.4371 120.0381 120.0979 119.864 120.6789 126.9944 112.0126 120.6761 120.5357 118.7882 110.5783 112.2288 110.606 108.3543 106.509 108.3594 110.2782 112.7394 111.9625 107.3123 104.3831 109.7371 110.3457 112.4642 111.7572 107.6662 104.9225 109.3369 110.5634 112.1785 110.5874 108.3802 106.5404 108.3918 120.6766 120.533 118.7903 120.0445 120.0862 119.8546 120.0476 119.9396 120.012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 19 9 9 9 19 19 19 9 9 9 18 18 18 20 20 20 21 21 21 10 10 10 21 21 21 10 10 10 20 20 20 36 36 37 37 7 7 7 8 8 8 11 11 11 6 6 6 8 8 8 11 11 11 6 6 7 7 11 11 6 6 7 7 8 8 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 13 13 5 5 12 12 8 8 16 16 8 8 14 14 8 8 33 33 12 12 22 22 12 12 17 17 13 13 34 34 12 12 35 35 14 14 51 51 16 16 52 52 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 22 22 22 22 23 23 23 23 9 9 9 9 9 9 18 18 18 18 18 18 19 19 19 19 19 19 10 10 10 10 10 10 20 20 20 20 20 20 21 21 21 21 21 21 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 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 16 16 16 16 15 15 15 15 17 17 17 17 22 22 22 22 17 17 17 17 23 23 23 23 24 24 24 24 24 24 24 24 6 29 30 6 29 30 39 40 41 39 40 41 42 43 44 42 43 44 7 31 32 7 31 32 45 46 47 45 46 47 48 49 50 48 49 50 1 5 1 5 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 12 13 12 13 12 13 1 4 1 4 1 4 2 29 30 2 29 30 2 29 30 3 31 32 3 31 32 3 31 32 14 16 14 16 15 33 15 33 17 22 17 22 23 35 23 35 17 34 17 34 15 38 15 38 24 51 24 51 14 38 14 38 24 52 24 52 23 53 23 53 22 53 22 53 178.6242 -60.9987 56.5378 56.1267 176.5038 -65.9597 58.5022 -62.6153 176.2413 -178.917 59.9655 -61.178 168.6146 48.6918 -75.6296 46.0404 -73.8825 161.7962 57.5594 178.019 -65.3587 -179.9318 -59.4723 57.15 171.8644 51.6281 -71.7949 49.0597 -71.1766 165.4004 58.7743 -62.3313 176.5314 -178.4149 60.4794 -60.6579 179.0919 -0.7994 -0.1485 179.9602 58.8068 -179.8384 -62.6857 -177.6233 -56.2685 60.8843 -58.7922 62.5626 179.7153 67.1863 -165.1301 -54.3808 -58.5867 69.0969 179.8462 -175.5724 -47.8888 62.8605 178.7584 -1.2274 -57.2943 122.7199 59.9882 -119.9976 117.5314 -62.5786 -1.5583 178.3316 -119.8874 60.0025 179.9257 59.7989 -58.9943 56.4396 -63.6871 177.5196 -60.1431 179.7301 60.9369 179.9671 59.5403 -56.6355 47.5331 -72.8937 170.9304 -60.0362 179.537 63.3612 179.9975 0.0049 -0.0181 179.9893 -179.9786 -0.2978 0.0362 179.7171 -0.0106 -179.9869 179.9824 0.0061 -179.9923 -6.9615 0.0152 173.046 -0.0253 179.9114 -179.741 0.1957 0.02 -179.97 179.9958 0.0057 -0.0302 -179.9254 179.994 0.0989 -0.0018 179.9884 -179.9387 0.0516 -0.0126 178.5898 -174.0125 4.5899 0.0332 -179.6527 179.9301 0.2442 -0.0116 179.6741 -178.6173 1.0684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 102969 LenC2= 18226 LenP2D= 56561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.46D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00246 0.00416 0.00480 0.00603 0.00710 0.00769 0.00826 0.00837 0.00860 0.00920 0.01278 0.01668 0.01897 0.01983 0.01996 0.02029 0.02064 0.02089 0.02093 0.02099 0.02151 0.02163 0.02169 0.02177 0.02180 0.02279 0.02366 0.02523 0.02555 0.03407 0.03762 0.03967 0.04195 0.04490 0.04598 0.04708 0.04892 0.05446 0.05498 0.05997 0.06995 0.07047 0.07056 0.07072 0.07134 0.07450 0.07485 0.07492 0.07521 0.07531 0.08660 0.08764 0.09399 0.09531 0.12352 0.12449 0.12681 0.12884 0.14678 0.15701 0.15929 0.15951 0.15986 0.15989 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16011 0.16020 0.16024 0.16038 0.16050 0.16065 0.16129 0.16873 0.16997 0.17544 0.17861 0.18622 0.20184 0.21803 0.22000 0.22043 0.22421 0.23156 0.23841 0.24585 0.24772 0.25013 0.25488 0.25541 0.25877 0.26836 0.27289 0.27753 0.29173 0.30894 0.32121 0.33499 0.33907 0.33979 0.34031 0.34065 0.34084 0.34106 0.34117 0.34138 0.34157 0.34162 0.34168 0.34173 0.34230 0.34287 0.34316 0.34485 0.34604 0.34692 0.35039 0.35053 0.35225 0.35259 0.35280 0.35528 0.35708 0.36193 0.36282 0.36652 0.36761 0.36889 0.37413 0.37860 0.38782 0.41407 0.43197 0.43898 0.43975 0.45219 0.45246 0.45638 0.45958 0.46246 0.46621 0.47444 0.49163 0.50426 0.63581 0.88712 RFO step: Lambda=-1.60208234D-08. 1 2 0.00044007 0.00000008 0.00000004 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 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 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 2.39816 2.80771 2.79417 2.79227 2.80432 2.79183 2.79062 2.60827 1.92669 1.92670 2.97400 2.96184 2.93477 2.96105 2.91783 2.09058 2.08724 2.91527 2.08480 2.08543 2.75611 2.65406 2.08725 2.11643 2.09288 2.12282 2.74727 2.71949 2.69964 2.06455 2.70853 2.71161 2.62921 2.07011 2.63892 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3.05287 -0.16021 0.02546 3.09556 1.04527 -3.12355 -1.08627 -3.09088 -0.97651 1.06076 -0.99519 1.11917 -3.12673 0.92437 3.01958 -1.24396 -1.23710 0.85811 2.87776 2.91912 -1.26885 0.75079 2.98443 -0.19201 -1.15204 1.95470 0.95363 -2.22281 1.72664 -1.34197 -0.33075 2.88383 -2.45133 0.76325 3.06995 0.99297 -1.04658 0.92879 -1.14819 3.09545 -1.08868 3.11753 1.07798 2.89049 0.81885 -1.23241 0.76586 -1.30578 2.92614 -1.26320 2.94835 0.89709 3.08787 -0.06667 -0.01977 3.10887 -3.09121 0.04617 0.01663 -3.12918 0.00822 -3.14114 -3.12125 0.01256 -3.13648 -0.00707 -0.00760 3.12182 -0.00112 3.13574 -3.13859 -0.00173 0.00743 -3.13890 -3.12638 0.01047 -0.00710 3.13815 3.12672 -0.01122 -0.01120 3.13522 3.13518 -0.00158 -0.00310 3.13921 -3.13278 0.00953 -0.00380 -3.14127 3.13405 -0.00342 0.00900 -3.13669 -3.13332 0.00418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.002381 0.000440 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.404600e-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 R54 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 11 9 18 19 10 20 21 11 36 37 6 7 8 11 9 25 26 10 27 28 12 13 29 30 31 32 14 16 15 33 17 22 17 34 23 35 38 39 40 41 42 43 44 45 46 47 48 49 50 24 51 24 52 53 1.2691 1.4858 1.4786 1.4776 1.484 1.4774 1.4767 1.3802 1.0196 1.0196 1.5738 1.5673 1.553 1.5669 1.544 1.1063 1.1045 1.5427 1.1032 1.1036 1.4585 1.4045 1.1045 1.12 1.1075 1.1233 1.4538 1.4391 1.4286 1.0925 1.4333 1.4349 1.3913 1.0955 1.3965 1.0926 1.0965 1.1042 1.1202 1.1052 1.1047 1.1213 1.1034 1.1047 1.1218 1.1026 1.1048 1.1214 1.1049 1.3943 1.0968 1.4286 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|-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 9 9 18 10 10 20 11 11 36 6 6 6 7 7 8 5 5 5 9 9 25 5 5 5 10 10 27 5 5 12 2 2 2 6 6 29 3 3 3 7 7 31 1 1 4 8 8 14 8 8 15 12 12 17 13 13 17 12 12 23 14 14 15 2 2 2 39 39 40 2 2 2 42 42 43 3 3 3 45 45 46 3 3 3 48 48 49 14 14 24 16 16 24 22 22 23 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 18 19 19 20 21 21 36 37 37 7 8 11 8 11 11 9 25 26 25 26 26 10 27 28 27 28 28 12 13 13 6 29 30 29 30 30 7 31 32 31 32 32 4 5 5 14 16 16 15 33 33 17 22 22 17 34 34 23 35 35 15 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 24 51 51 24 52 52 23 53 53 111.7547 113.2021 111.2499 113.1213 111.5269 111.6186 121.4047 118.6368 119.636 110.2532 111.7134 104.6794 110.2894 108.847 110.8967 114.9991 110.0318 108.2508 107.1953 108.9866 107.1009 114.1582 109.9039 107.4336 106.8735 111.5378 106.6945 121.246 120.6921 118.0329 111.5536 107.6123 111.257 109.4907 110.2465 106.505 112.0363 107.2465 110.7228 109.2552 110.2243 107.182 121.433 123.3023 115.1289 119.1575 123.6712 117.1674 122.5342 119.9566 117.5088 120.0417 119.9587 119.9981 120.1185 119.3097 120.5712 121.5948 120.321 118.0807 120.1043 118.9853 120.9099 109.6665 113.4903 109.6195 107.9499 108.0906 107.8681 109.4469 112.9381 110.6546 108.0165 107.5876 108.0211 109.3798 112.993 110.3857 108.0387 107.7834 108.1002 109.6444 113.4725 109.6965 107.9841 108.0217 107.8617 121.0947 118.4019 120.5031 120.7924 119.5113 119.6963 119.3874 120.5775 120.0346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 19 19 19 9 9 9 19 19 19 9 9 9 18 18 18 20 20 20 21 21 21 10 10 10 21 21 21 10 10 10 20 20 20 36 36 37 37 7 7 7 8 8 8 11 11 11 6 6 6 8 8 8 11 11 11 6 6 7 7 11 11 6 6 7 7 8 8 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 13 13 5 5 12 12 8 8 16 16 8 8 14 14 8 8 33 33 12 12 22 22 12 12 17 17 13 13 34 34 12 12 35 35 14 14 51 51 16 16 52 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 22 22 22 22 23 23 23 9 9 9 9 9 9 18 18 18 18 18 18 19 19 19 19 19 19 10 10 10 10 10 10 20 20 20 20 20 20 21 21 21 21 21 21 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 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 16 16 16 16 15 15 15 15 17 17 17 17 22 22 22 22 17 17 17 17 23 23 23 23 24 24 24 24 24 24 24 6 29 30 6 29 30 39 40 41 39 40 41 42 43 44 42 43 44 7 31 32 7 31 32 45 46 47 45 46 47 48 49 50 48 49 50 1 5 1 5 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 12 13 12 13 12 13 1 4 1 4 1 4 2 29 30 2 29 30 2 29 30 3 31 32 3 31 32 3 31 32 14 16 14 16 15 33 15 33 17 22 17 22 23 35 23 35 17 34 17 34 15 38 15 38 24 51 24 51 14 38 14 38 24 52 24 52 23 53 23 53 22 53 22 -161.1848 -41.0674 75.249 72.2584 -167.6242 -51.3078 56.6933 -64.1155 175.2143 -175.6945 63.4967 -57.1735 -178.4688 61.1607 -60.0735 54.7075 -65.663 173.1028 64.4442 -175.6768 -59.0512 -168.7528 -48.8737 67.7518 -179.1266 60.4855 -60.6946 54.119 -66.269 172.5509 57.0729 -63.7519 175.5427 -175.3096 63.8656 -56.8398 174.9164 -9.1861 1.4627 177.3602 59.8871 -178.9683 -62.2373 -177.1033 -55.9587 60.7723 -57.0241 64.1205 -179.1485 52.9389 172.9876 -71.2953 -70.899 49.1497 164.8667 167.2294 -72.7219 42.9952 170.9993 -10.9988 -66.0117 111.9902 54.6395 -127.3586 98.9221 -76.8894 -18.9527 165.2357 -140.4547 43.7338 175.8942 56.8883 -59.9687 53.2153 -65.7906 177.3523 -62.3792 178.6148 61.7578 165.6237 46.9257 -70.6011 43.8909 -74.8071 167.666 -72.3686 168.9334 51.4066 176.921 -3.8211 -1.1325 178.1255 -177.1123 2.6473 0.9524 -179.288 0.471 -179.9744 -178.8348 0.7197 -179.7073 -0.4065 -0.4357 178.8651 -0.0637 179.6633 -179.8288 -0.1019 0.4262 -179.845 -179.1281 0.6006 -0.4064 179.8033 179.1483 -0.642 -0.6423 179.6343 179.6343 -0.0892 -0.1775 179.864 -179.4934 0.5482 -0.2186 -179.9813 179.5673 -0.1954 0.5157 -179.7203 -179.526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2334999999998 AuxInfo=1/0/N:18,19,20,21,24,23,15,22,17,16,13,6,7,9,10,14,12,8,11,5,4,2,3,1/E:(1,2,3,4)(12,13)(14,15)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,24.1/rA:53O1NNNCCCC3CCC3C3C3C3C3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s3s7;s1s4s5;s8;s8;s12;s13;s12;s14s15;s2;s2;s3;s3;s14;s16;s22s23;s6;s6;s7;s7;s9;s9;s10;s10;s13;s15;s16;s4;s4;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3092262 0.1705918 0.1472267 -9.92497 -9.91084 -9.90817 -9.90687 -9.90488 -9.90487 -9.90347 -9.90249 -9.89918 -9.89861 -9.89847 -9.89781 -9.89738 -9.89680 -9.89632 -9.89545 -9.89376 -9.88800 -9.87615 -0.96355 -0.84872 -0.84051 -0.82857 -0.81058 -0.76046 -0.74019 -0.69989 -0.68213 -0.67076 -0.65506 -0.64075 -0.63262 -0.62925 -0.58771 -0.57660 -0.56789 -0.55394 -0.54122 -0.52129 -0.51960 -0.49767 -0.48348 -0.46296 -0.45409 -0.45091 -0.43628 -0.43138 -0.42352 -0.41617 -0.41423 -0.39975 -0.39474 -0.39345 -0.39126 -0.38212 -0.37671 -0.36848 -0.36786 -0.35355 -0.35225 -0.35168 -0.34557 -0.34428 -0.34265 -0.32811 -0.32159 -0.32012 -0.31676 -0.31323 -0.30742 -0.30276 -0.30036 -0.29499 -0.29213 -0.29005 -0.27834 -0.26167 -0.24881 -0.22887 -0.22664 -0.20370 -0.18658 -0.16303 -0.15473 -0.06886 -0.03567 -0.01729 0.00444 0.04906 0.05981 0.06967 0.07981 0.09083 0.09297 0.09976 0.10475 0.10976 0.11135 0.11731 0.11904 0.12398 0.12792 0.13250 0.13497 0.14097 0.14369 0.14890 0.15045 0.15361 0.15655 0.16018 0.16289 0.16793 0.17338 0.17943 0.18332 0.18756 0.19377 0.19522 0.19748 0.20056 0.20592 0.20724 0.21379 0.21489 0.22342 0.22899 0.23082 0.23161 0.24123 0.24866 0.25301 0.25714 0.25829 0.26455 0.26743 0.27650 0.27858 0.28427 0.28742 0.29272 0.30323 0.30472 0.30962 0.31184 0.31660 0.31940 0.32362 0.33204 0.33421 0.34337 0.34921 0.35652 0.35884 0.36360 0.37196 0.37836 0.37905 0.38151 0.38662 0.38884 0.39101 0.39651 0.39908 0.40474 0.41204 0.41345 0.41632 0.42349 0.42911 0.43528 0.44116 0.44409 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1.42515 0.92091 0.75952 0.27119 -0.72569 0.19493 0.33498 0.02900 -0.16230 -0.34468 1.28806 -0.60856 -0.11480 -0.09002 -0.14868 -0.26252 0.05213 0.35615 0.50091 -0.23221 0.16427 0.03733 -0.21044 0.37077 -0.39409 -0.53621 -0.12813 0.28685 0.56169 -0.30747 1.07092 0.06832 0.29422 -1.47256 -0.77872 0.43821 0.57527 -0.06613 0.50256 0.67945 0.97738 0.00498 0.05137 0.40876 -0.23995 0.53309 0.13538 0.37472 -0.68686 -0.34112 1.12830 0.38008 0.07702 0.74398 -0.62361 -1.49721 -1.36013 2.08437 -1.16749 -0.11306 -0.22572 -0.12619 -0.07673 0.24899 -1.22651 -0.11459 -1.22833 -1.20756 -1.06221 1.95003 0.14833 -0.34312 0.29609 -0.00930 -0.08293 -0.00236 0.02891 0.00623 -0.09428 -0.00938 0.02497 -0.00868 -0.01877 0.01651 -0.02558 -0.00217 0.04472 0.06489 0.05481 -0.00426 0.04042 0.05791 0.05344 0.00057 0.00817 0.00657 0.02155 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00003 -0.00010 0.00007 -0.00008 -0.00002 -0.00001 -0.00001 -0.00007 0.00003 -0.00001 -0.00036 0.00002 -0.00004 0.00000 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-0.13085 -0.14047 -0.05552 0.07598 -0.04524 0.02523 -0.27655 -0.23234 0.22100 -0.50530 -0.00638 -0.29006 -0.36759 -0.19489 0.42099 0.02353 -0.04272 0.00412 0.01417 0.01188 -0.00479 -0.00151 0.00153 0.00104 0.00588 0.00737 -0.00610 -0.00326 0.00044 0.00135 -0.00098 -0.00164 -0.00084 0.00078 0.00662 0.00050 0.01431 0.00354 0.00063 0.00082 0.00012 -0.00031 -0.00024 0.00011 -0.00004 -0.00011 -0.00008 -0.00008 0.00022 0.00039 -0.00055 -0.00153 -0.00009 0.00000 -0.00005 0.00018 0.00056 -0.00019 0.00277 0.00062 0.00062 -0.00017 0.00020 0.00175 -0.00077 -0.00038 0.00265 -0.00099 0.00093 -0.00422 -0.00270 -0.00609 0.00001 -0.00237 0.00237 0.00119 0.00822 -0.00007 -0.00083 0.00967 -0.00055 0.00409 0.00436 0.00284 -0.01017 -0.00197 0.00060 -0.00863 0.01546 0.00604 0.01472 0.04136 0.01106 -0.00365 0.01988 -0.00840 -0.04475 0.00549 0.03829 0.04730 -0.04108 -0.05447 -0.08039 -0.00776 0.01791 0.03356 0.02465 0.01452 0.02190 0.02524 0.01586 0.03656 -0.07948 0.00296 -0.05193 -0.00753 0.05860 0.04854 -0.08077 0.06365 0.04205 0.00941 -0.05652 0.04037 0.02146 -0.02029 -0.00769 0.00138 -0.00350 -0.00650 0.00525 0.00191 0.00436 0.00901 -0.00292 -0.00031 0.00265 0.00927 0.01509 -0.06181 0.00827 -0.27732 -0.26393 0.28301 0.11282 -0.17887 0.56766 -0.54409 -0.16130 -0.14003 -0.18647 -0.15464 0.07551 0.29328 0.16337 0.00246 0.17090 0.19975 0.08862 -0.11073 0.07668 -0.02060 0.04198 -0.06539 0.10276 0.00290 0.05242 -0.06850 -0.05911 -0.13552 -0.21851 0.18983 -0.00069 0.38599 -0.79770 0.14217 0.23156 0.44069 0.05072 0.12940 -0.04045 -0.21651 -0.19607 0.35036 0.35139 0.16230 0.26098 -0.17177 0.25316 0.53111 0.19139 0.10257 0.75471 0.69964 0.21638 0.31676 0.12751 -0.27596 -0.18675 0.81922 -0.75645 0.59733 -1.21120 -0.35928 -0.20028 -0.34573 -0.80131 -0.09820 -0.27269 -0.88408 1.10545 1.61205 -0.10251 0.81153 0.44499 0.01980 -0.10851 0.23469 0.47716 0.51732 0.16752 0.04781 0.62338 0.18127 -0.43301 -0.12436 1.39783 -0.44547 0.05488 0.66389 -1.43069 0.00858 -0.33103 -0.02099 0.18912 0.24928 -0.21006 0.34848 -0.01440 -0.02734 0.12900 0.50777 -0.12756 -1.39197 0.48954 -0.45600 -1.45746 1.51056 0.44783 0.23462 0.69085 -0.54180 -1.01229 1.26415 -0.45773 0.20477 -0.20845 0.09268 0.05787 -0.10598 -0.35901 -0.15490 0.40735 -0.35227 -0.02480 0.23238 -0.61613 -0.23728 -0.66074 1.21869 -0.07501 0.24215 0.42789 0.01489 0.05624 0.12978 -0.19580 0.05994 0.26090 0.22999 -0.25126 0.13786 0.00549 -0.53259 0.02756 -0.19606 0.53846 -1.05229 1.15593 0.15998 1.25074 -2.46396 -0.68361 1.01163 0.85500 -0.13568 -0.01746 0.67308 0.28115 0.29597 0.49346 0.10415 0.00406 0.37047 1.52443 0.83482 -0.53692 1.58087 -0.07087 1.04679 1.10699 0.35566 -1.50051 0.16211 0.10927 0.21654 -0.05311 -0.09007 0.04076 0.02510 -0.00624 -0.02454 -0.04689 -0.05356 0.03662 0.01180 -0.02424 0.01691 0.01423 -0.00044 -0.01695 -0.00340 -0.06995 0.05856 -0.06468 0.04495 -0.00720 0.00454 0.00161 0.01973 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -0.9744 -1.4608 2.5939 3.1324 -132.4793 -139.4398 -147.2350 -4.7636 -1.5334 1.0465 7.2387 0.2782 -7.5170 -4.7636 -1.5334 1.0465 82.9499 -40.2061 23.5452 14.6149 11.2571 -0.5693 35.3004 -20.9514 -15.1328 -12.3352 -6109.4709 -2834.6749 -1760.0244 58.7696 24.9466 -92.4714 105.8961 -0.3791 -49.5692 -1701.8099 -1319.0948 -704.8976 -55.8616 26.7610 16.9404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2334999999998 AuxInfo=1/0/N:18,19,20,21,24,23,15,22,17,16,13,6,7,9,10,14,12,8,11,5,4,2,3,1/E:(1,2,3,4)(12,13)(14,15)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,24.1/rA:53O1NNNCCCC3CCC3C3C3C3C3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s3s7;s1s4s5;s8;s8;s12;s13;s12;s14s15;s2;s2;s3;s3;s14;s16;s22s23;s6;s6;s7;s7;s9;s9;s10;s10;s13;s15;s16;s4;s4;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2982518 0.1602398 0.1406182 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= 284 284 284 285 285 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F 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= 102969 LenC2= 18084 LenP2D= 55810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.60D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 284 284 284 284 285 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1017.10747957874 -1017.27025523097 -0.162775652229 -1017.41526547481 -0.145010243847 -1014.72939946974 2.685866005072 -1017.21710783624 -2.487708366499 -1017.56116175709 -0.344053920846 -1017.57461768425 -0.013455927165 -1017.57818274131 -0.003565057056 -1017.57940760811 -0.001224866804 -1017.57942570469 -0.000018096580 -1017.57914894958 0.000276755110 -1017.57915525889 -0.000006309310 -1017.57915176106 0.000003497829 -1017.57915873355 -0.000006972486 -1017.57915907775 -0.000000344202 -1017.57915908654 -0.000000008790 -1017.57915908662 -0.000000000085 -1017.57915908669 -0.000000000066 -1017.57915908669 0.000000000000 -1017.57915909 19 1.013961821640e+03 -6.726211239574e+03 2.515322808887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 402653184 MDV= 402470283 LenX= 402470283 LenY= 402381038 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. -3.83365715e-01 -5.74708353e-01 1.02052161e+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 8 7 7 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 -0.004077615 0.020304666 -0.046557658 -0.004727313 -0.009164263 0.005114948 0.000815840 0.007630128 -0.009395621 -0.001145398 -0.007492424 0.002288179 0.005643337 0.012964573 -0.007172285 0.008144685 0.008895145 -0.008743069 -0.020541141 0.003947153 -0.003460956 -0.077999002 -0.007683886 -0.008153540 0.012518201 -0.007870527 0.002138480 0.012731089 -0.018937888 0.000838079 -0.000468599 -0.017647792 0.035972689 0.013253551 0.007099062 -0.007312629 0.005890116 -0.006782842 0.014568708 0.011840017 0.000880775 0.004922096 0.026577820 -0.004407505 0.015489920 0.025053452 0.009271107 -0.028994575 -0.004384747 -0.011646768 0.021586615 -0.003115465 -0.010425723 -0.002183951 -0.009109254 -0.011213667 0.011827534 0.003425065 0.011851516 -0.011244734 0.009715741 0.004657428 -0.001937982 0.020031910 0.007221104 -0.009252909 -0.015253788 0.000837797 -0.006388955 0.021277033 -0.003266092 0.015334804 0.000406770 -0.004257815 0.001735625 -0.000602751 0.001649407 0.004997574 0.011595940 -0.004156627 -0.002052209 -0.008079696 -0.000785261 -0.001573781 -0.000294331 -0.003005200 -0.006213846 0.000110618 0.015957363 -0.003802923 0.005878224 0.000087895 0.004767602 -0.013315357 -0.005242617 0.011331447 -0.009125180 0.001419027 -0.004457068 0.000249363 -0.002951327 0.006181487 -0.014741254 -0.002239971 0.000710703 0.001037760 0.001476608 0.005293060 0.000288945 0.001638565 -0.006533849 0.006341255 0.000268009 0.001235003 0.002300972 -0.001647903 -0.005779045 -0.004655814 0.014016227 -0.003328637 -0.003946934 -0.001772399 0.004251267 -0.006386020 -0.001549704 -0.000745592 0.002024039 0.015044778 0.000590658 0.006211440 0.000319492 0.001655471 0.000164115 0.006246592 0.001929145 -0.013189035 -0.006540113 0.005450913 0.000659712 -0.005320147 -0.003470404 0.004862750 -0.002885314 0.003185878 -0.011428445 -0.001995665 0.010104530 -0.001543350 0.005175692 -0.003007595 0.003237967 -0.002359870 0.005002626 -0.000759657 0.002666309 -0.005342836 0.006602420 0.001722892 -0.001398390 0.077999002 0.011642657 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1017.61741097565 -1017.61742097624 -0.000010000587 -1017.61742091777 0.000000058472 -1017.61742104367 -0.000000125908 -1017.61742104743 -0.000000003759 -1017.61742105060 -0.000000003165 -1017.61742105089 -0.000000000293 -1017.61742105084 0.000000000054 -1017.61742105 8 1.012337451455e+03 -6.643007913268e+03 2.474725564281e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 402653184 MDV= 402470283 LenX= 402470283 LenY= 402381038 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.731807 -14.019304 -13.985185 -13.980728 -10.001693 -9.931777 -9.922774 -9.920843 -9.919028 -9.911315 -9.909618 -9.909382 -9.908832 -9.907965 -9.907642 -9.907502 -9.906929 -9.906244 -9.904926 -9.902514 -9.902381 -9.900212 -9.896795 -9.882501 -0.944590 -0.830737 -0.827157 -0.826407 -0.797684 -0.756102 -0.737649 -0.696677 -0.674645 -0.666064 -0.655525 -0.631620 -0.627940 -0.627118 -0.581352 -0.569766 -0.564804 -0.551910 -0.537945 -0.516451 -0.515128 -0.497460 -0.480451 -0.461122 -0.455508 -0.447475 -0.431535 -0.427165 -0.417631 -0.409491 -0.407696 -0.399173 -0.390470 -0.387408 -0.384468 -0.377762 -0.374729 -0.368989 -0.363352 -0.354825 -0.347593 -0.345982 -0.341768 -0.338649 -0.335928 -0.326462 -0.324793 -0.319334 -0.316103 -0.313712 -0.307790 -0.300524 -0.299975 -0.295939 -0.290879 -0.288449 -0.278630 -0.270078 -0.253764 -0.228474 -0.223823 -0.204524 -0.192747 -0.157412 -0.151255 -0.074187 -0.044827 -0.026002 -0.010860 0.043409 0.057155 0.069134 0.081260 0.086437 0.094643 0.098819 0.105655 0.105732 0.111298 0.112986 0.115435 0.116819 0.121273 0.123032 0.130080 0.133108 0.138205 0.142317 0.144637 0.147291 0.149543 0.153774 0.157751 0.162955 0.168282 0.172202 0.179703 0.182481 0.186339 0.188302 0.190988 0.195261 0.195606 0.205226 0.207474 0.209683 0.213677 0.218473 0.222602 0.227795 0.238190 0.240167 0.242313 0.245367 0.250139 0.258528 0.259744 0.263923 0.271939 0.275352 0.278454 0.288951 0.293646 0.298811 0.305766 0.307335 0.310501 0.316971 0.321405 0.323348 0.330877 0.334298 0.343939 0.346919 0.349875 0.354792 0.363359 0.366379 0.367830 0.372502 0.376023 0.381112 0.383998 0.388299 0.388784 0.391383 0.395935 0.396669 0.407331 0.411584 0.417056 0.427095 0.430439 0.435624 0.437015 0.444005 0.450380 0.459944 0.467358 0.468903 0.476942 0.484613 0.499678 0.505993 0.516798 0.536800 0.542642 0.553262 0.556745 0.567051 0.579783 0.584118 0.604495 0.606620 0.611940 0.614125 0.625215 0.632548 0.644773 0.648531 0.666462 0.674169 0.682399 0.698837 0.705626 0.722853 0.747428 0.768825 0.779101 0.802360 0.815601 0.823531 0.841695 0.854602 0.860338 0.873115 0.878449 0.892157 0.900281 0.917825 0.927439 0.946737 0.950068 0.960628 0.971161 0.974609 0.985738 0.995372 1.001425 1.012836 1.023043 1.027228 1.035199 1.045445 1.060603 1.065292 1.074811 1.079880 1.086964 1.091461 1.092881 1.116611 1.131612 1.137708 1.148491 1.157755 1.169774 1.191340 1.203853 1.205041 1.219720 1.230279 1.247267 1.257823 1.277006 1.283721 1.305064 1.334834 1.342135 1.365490 1.404300 1.408430 1.428963 1.469251 1.488676 1.521687 1.526798 1.567799 1.597582 1.814183 22.313234 22.474937 22.505939 22.537930 22.548077 22.577333 22.586275 22.598472 22.604232 22.608452 22.628088 22.644520 22.670811 22.687609 22.698672 22.722974 22.744840 22.763121 22.785619 22.804077 31.485776 31.541779 31.554523 41.605885 29.116914 22.045066 22.050035 22.049870 15.956738 15.957727 15.954544 15.953406 15.953296 15.957499 15.954489 15.958029 15.954270 15.954697 15.953716 15.954882 15.957634 15.955033 15.957656 15.953260 15.957609 15.957591 15.955836 15.955587 2.474136 1.762393 1.956205 1.869849 1.492783 1.473004 1.484546 1.562146 1.600139 1.490138 1.600000 1.414539 1.536760 1.429416 1.410331 1.503630 1.559209 1.521297 1.494627 1.503622 1.407771 1.414248 1.296000 1.226652 1.416386 1.190363 1.082623 1.107388 1.198144 1.153572 1.166282 1.248617 1.222460 1.246244 1.239882 1.171660 1.368828 1.460388 1.239362 1.468204 1.152593 1.375335 1.213013 1.172545 1.117914 1.352856 1.391092 1.200037 1.254483 1.204860 1.364264 1.280697 1.428874 1.253872 1.188377 1.305317 1.425583 1.428402 1.217749 1.819078 1.337813 1.869346 1.659386 1.648800 1.667212 1.398876 1.426726 2.068680 1.526243 1.571445 1.335599 1.131431 1.138944 1.260208 1.450435 1.266462 1.337414 1.178975 1.284861 1.240176 1.287933 1.210196 1.274656 1.298886 1.296323 1.084552 1.303133 1.185116 1.247579 1.197850 1.229657 1.214691 1.398568 1.321764 1.197071 1.389102 1.330740 1.261343 1.424032 1.383097 1.149156 1.402978 1.365680 1.369831 1.301866 1.402487 1.347602 1.534965 1.277728 1.116783 1.375886 1.236720 1.435617 1.425687 1.254706 1.587878 1.486833 1.516253 1.439985 1.495712 1.776394 1.634150 1.701495 1.745631 1.407520 1.490688 1.317056 1.374841 1.699976 1.820637 1.714953 1.286581 1.402343 1.470413 1.541586 1.798839 1.981545 1.885547 2.212761 1.994763 2.189295 1.542304 2.173242 1.784035 2.146329 2.023013 2.106565 1.735442 1.932599 1.949797 2.035016 1.943641 2.320223 1.807292 1.960125 2.033383 2.123177 2.365795 1.975950 1.771136 2.131566 2.141890 1.946863 2.207860 2.746716 2.083977 2.251124 2.266369 2.264209 2.092143 1.968432 2.095971 2.048293 2.033446 2.228188 2.222285 2.239123 2.139401 2.550858 2.584215 2.250923 2.567104 2.339603 2.786899 2.306208 2.535575 2.402549 2.492486 2.025828 2.390028 2.613042 2.360736 2.804721 3.029387 2.704859 2.433434 2.636334 2.790579 2.879253 2.906632 3.033352 2.976633 2.958141 2.935199 2.853781 2.691558 2.964079 2.932378 2.835421 2.819191 2.785468 2.679799 2.600219 2.727115 2.634488 2.827217 2.648346 2.853766 2.831712 2.835571 2.749586 2.640863 2.647358 2.597944 2.731246 2.669892 2.658360 2.666965 2.650948 2.782409 2.793924 2.790550 2.918089 2.644563 2.781502 2.994345 2.731730 2.964586 3.094330 2.984697 3.069548 2.976925 3.391810 3.601610 3.166741 3.117748 3.522275 3.430541 3.370755 5.222978 57.409288 57.405981 57.397061 57.387473 57.389678 57.400371 57.407465 57.398958 57.402576 57.406085 57.406241 57.409316 57.404132 57.387693 57.399288 57.396265 57.405217 57.397033 57.392474 57.381270 80.073807 80.071333 80.071136 105.840127 1.012337451455D+03 PT18234.700S Tue Jun 6 14:34:23 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13243 0.85924 0.96774 0.84462 1.04125 1.25289 1.11890 0.37510 0.39601 0.24063 1.15937 0.83087 0.83401 0.73283 0.90995 1.21052 0.90321 0.05182 0.37736 0.02322 1.15938 0.83088 0.83493 0.73186 1.10422 0.92493 0.99382 0.24780 0.07533 0.13101 1.15911 0.83123 0.82403 0.73237 1.18090 0.97105 0.99789 0.53614 0.18105 0.20211 1.17433 0.81370 0.70999 0.65621 0.86205 0.86582 0.85811 -0.01782 0.03212 -0.04991 1.17425 0.81401 0.71800 0.69868 0.85404 0.91988 0.90211 0.07014 0.18154 0.17869 1.17421 0.81401 0.71596 0.71068 0.95236 0.84022 0.89456 0.18311 0.07875 0.15546 1.17430 0.81362 0.75120 0.37373 0.91232 0.81290 0.90189 -0.20237 0.15684 -0.05613 1.17428 0.81405 0.72785 0.65872 0.83145 0.92475 0.89955 0.03414 0.23376 0.15209 1.17428 0.81410 0.72930 0.62903 0.94910 0.80427 0.90127 0.27184 0.01839 0.13077 1.17454 0.81386 0.78770 0.26813 0.72253 0.85112 0.90946 0.16038 0.05563 0.10458 1.17419 0.81359 0.75353 0.41646 0.93816 0.83009 0.91383 -0.10966 0.15218 -0.03060 1.17426 0.81393 0.74833 0.53985 0.94882 0.81266 0.90771 0.13947 0.24282 0.08406 1.17426 0.81371 0.75815 0.38763 0.93684 0.81113 0.90521 -0.25191 0.14014 -0.10389 1.17435 0.81402 0.75010 0.54104 0.92848 0.79533 0.90782 -0.01601 0.22858 0.18608 1.17429 0.81384 0.75633 0.51696 0.95862 0.78292 0.90988 0.11702 0.19044 0.12132 1.17433 0.81394 0.75060 0.56651 0.93952 0.79912 0.89556 0.22092 0.21504 0.12045 1.17425 0.81426 0.73605 0.67440 0.84191 0.94161 0.91570 0.13593 0.20962 0.20050 1.17424 0.81428 0.73441 0.69138 0.95336 0.91326 0.83553 0.23678 0.20391 0.11507 1.17424 0.81429 0.73455 0.68983 0.84114 0.94813 0.91232 0.13415 0.23046 0.18723 1.17426 0.81427 0.73630 0.67329 0.94784 0.89958 0.85039 0.21785 0.18570 0.13952 1.17434 0.81395 0.75069 0.56367 0.93117 0.79930 0.90270 0.12162 0.22368 0.18613 1.17436 0.81403 0.75261 0.54143 0.92863 0.79407 0.90902 0.00309 0.23729 0.18854 1.17437 0.81408 0.75496 0.52394 0.94241 0.79075 0.89449 0.12498 0.19754 0.02823 0.51703 0.26966 0.52121 0.24173 0.51897 0.21351 0.52209 0.23459 0.52101 0.22118 0.52234 0.28255 0.52067 0.23084 0.52277 0.30234 0.52535 0.19823 0.52212 0.24727 0.52186 0.18991 0.49413 0.17857 0.49169 0.18404 0.51991 0.23738 0.51704 0.25020 0.51826 0.29015 0.51717 0.25395 0.51656 0.25907 0.51727 0.28725 0.51969 0.23856 0.51678 0.26217 0.51777 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1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 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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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13250 0.85917 0.96998 0.86272 1.04801 1.23808 1.09593 0.36791 0.41717 0.26652 1.15941 0.83091 0.83180 0.74072 0.92784 1.15699 0.91996 0.10218 0.33964 0.06952 1.15941 0.83089 0.83284 0.74131 1.17749 0.89595 0.93106 0.35272 0.07502 0.07619 1.15913 0.83122 0.82483 0.73376 1.14244 0.98933 1.01028 0.46738 0.21369 0.22979 1.17435 0.81373 0.71189 0.64340 0.85546 0.87371 0.84895 -0.02536 0.00766 -0.04383 1.17428 0.81403 0.71904 0.68556 0.84796 0.92084 0.89165 0.07000 0.18452 0.17709 1.17425 0.81405 0.71747 0.69860 0.94310 0.83492 0.89302 0.22675 0.08365 0.13514 1.17440 0.81375 0.74511 0.46076 0.88707 0.78227 0.90280 -0.20242 0.20024 -0.07841 1.17433 0.81408 0.72525 0.67960 0.82316 0.91026 0.89548 0.03947 0.23110 0.13780 1.17434 0.81412 0.72764 0.64996 0.92767 0.79021 0.90574 0.24256 0.01805 0.13620 1.17460 0.81385 0.78702 0.30080 0.73001 0.83325 0.89135 0.16208 0.09338 0.10321 1.17434 0.81369 0.74672 0.51289 0.90686 0.79004 0.90472 -0.13281 0.19363 -0.05678 1.17436 0.81397 0.74836 0.58124 0.93919 0.77889 0.90470 0.14305 0.25409 0.07597 1.17435 0.81378 0.75409 0.45652 0.91757 0.78267 0.90537 -0.26063 0.17933 -0.12037 1.17438 0.81408 0.74989 0.54586 0.91777 0.77670 0.91938 -0.01941 0.23847 0.16667 1.17435 0.81391 0.75345 0.55203 0.94895 0.76822 0.90532 0.09169 0.22069 0.11586 1.17438 0.81397 0.75169 0.58167 0.94056 0.77312 0.90075 0.19777 0.23297 0.10704 1.17431 0.81431 0.73444 0.68442 0.85213 0.92918 0.88988 0.15116 0.21117 0.17985 1.17430 0.81433 0.73367 0.69108 0.93225 0.89738 0.84461 0.21457 0.19279 0.12912 1.17429 0.81433 0.73314 0.69598 0.87172 0.92459 0.87975 0.17015 0.20763 0.16223 1.17431 0.81431 0.73443 0.68277 0.93284 0.90645 0.83237 0.21669 0.19800 0.12842 1.17438 0.81398 0.75180 0.56488 0.91971 0.77499 0.91842 0.12013 0.23889 0.16431 1.17440 0.81407 0.75230 0.55324 0.91764 0.76809 0.92313 -0.00681 0.24251 0.17111 1.17440 0.81413 0.75356 0.54215 0.93197 0.76866 0.90713 0.11984 0.22331 0.01225 0.51175 0.25810 0.51849 0.25966 0.51335 0.24015 0.51237 0.22542 0.51611 0.22839 0.51243 0.28869 0.51625 0.24764 0.51252 0.30463 0.52022 0.22089 0.51645 0.25601 0.51680 0.21449 0.48898 0.17336 0.48863 0.18447 0.51583 0.24346 0.51377 0.25573 0.50910 0.30346 0.51343 0.26799 0.51324 0.26598 0.50785 0.30639 0.51594 0.25998 0.51342 0.26865 0.50811 0.31143 0.51529 0.23610 0.51374 0.25843 0.50879 0.30992 0.51343 0.26534 0.51619 0.24555 0.51623 0.25155 0.51602 0.25378 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O N N 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 -0.257987 -0.078959 -0.072878 -0.601846 0.140036 -0.484972 -0.520952 0.314418 -0.430530 -0.386487 0.110447 0.146699 -0.413821 0.397319 -0.283798 -0.344466 -0.473924 -0.620845 -0.624098 -0.633793 -0.620572 -0.441491 -0.309690 -0.247410 0.230148 0.221848 0.246496 0.262204 0.255508 0.198877 0.236118 0.182851 0.258891 0.227531 0.268705 0.337656 0.326902 0.240718 0.230496 0.187436 0.218576 0.220774 0.185764 0.224083 0.217929 0.180457 0.248609 0.227826 0.181287 0.221235 0.238260 0.232213 0.230203 0.00000 1.52257007e-01 -5.45245647e-01 9.23199573e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3870 -1.3859 2.3465 2.7526 -132.3664 -141.6249 -145.8660 -5.6463 -3.8880 1.7710 7.5860 -1.6725 -5.9136 -5.6463 -3.8880 1.7710 97.7848 -27.7701 28.8746 11.1948 -4.8465 1.9836 53.3154 -19.3302 -20.7297 -11.8132 -6444.2317 -2852.0334 -1902.4090 109.8892 66.2327 -43.9387 -3.0937 29.3951 -136.6435 -1767.6084 -1417.8946 -754.3427 -80.6649 50.7411 15.3655 0 -1017.6174211 7.932E-9 5.154E-6 5.6400355,-1.2434535,-4.396582,-4.1979065,-2.8906265,1.3166644 C01 [X(C20H29N3O1)] 0.152257 -0.5452456 0.9231996 @ 0.000001526 0.000012722 0.000003830 -0.000000391 -0.000003343 0.000001922 -0.000002054 -0.000002777 0.000010343 0.000008456 0.000005029 0.000007253 -0.000002102 -0.000001922 0.000004782 -0.000001461 -0.000011976 -0.000006810 0.000007787 -0.000007459 -0.000028683 0.000010186 -0.000008888 0.000001198 0.000001223 0.000012929 0.000002354 -0.000006488 0.000017525 0.000015086 -0.000010274 -0.000008870 -0.000000730 -0.000001892 -0.000000231 0.000000028 -0.000000803 0.000001202 -0.000008940 0.000003100 0.000002119 -0.000003526 0.000001806 0.000003015 -0.000000504 0.000000647 0.000001629 -0.000002177 -0.000000230 0.000000461 0.000001301 -0.000010524 0.000001609 -0.000003760 -0.000004200 -0.000000117 0.000003769 -0.000007051 0.000002421 -0.000001923 -0.000002366 -0.000003654 -0.000001420 -0.000001183 0.000002583 0.000000864 0.000001725 0.000004322 0.000000229 -0.000001020 0.000002313 -0.000000870 -0.000001790 -0.000001703 0.000001189 0.000008744 -0.000011114 -0.000005487 -0.000003647 0.000001294 0.000003408 0.000002234 0.000002914 0.000006488 0.000002196 -0.000006636 -0.000000121 -0.000007104 -0.000011437 -0.000003961 -0.000000513 0.000002542 -0.000003491 0.000005009 0.000008751 -0.000002204 -0.000001832 0.000000257 0.000000673 0.000000359 -0.000001815 -0.000001861 0.000002188 0.000005777 0.000001721 0.000002270 0.000000291 -0.000000257 0.000001725 0.000003724 -0.000000345 0.000000396 0.000000381 -0.000000751 0.000004202 -0.000000952 -0.000002834 0.000003994 -0.000005033 0.000000087 0.000005296 -0.000001678 0.000000045 0.000001326 -0.000001715 -0.000004061 0.000002473 -0.000006206 -0.000000008 -0.000002682 -0.000005003 0.000001509 -0.000001668 -0.000001559 0.000002688 0.000000259 0.000000204 0.000001952 -0.000002009 0.000001135 0.000003773 -0.000001811 -0.000000855 0.000002438 -0.000000521 -0.000000882 0.000001859 -0.000002751 -0.000001303 0.000002355 0.000000265 0.000003108 -0.000000100 -0.000000807 0.000002675 0.000000599 -0.000000219 0.000004196 0.000001081 298.2334999999998 AuxInfo=1/0/N:18,19,20,21,24,23,15,22,17,16,13,6,7,9,10,14,12,8,11,5,4,2,3,1/E:(1,2,3,4)(12,13)(14,15)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,24.1/rA:53O1NNNCCCC3CCC3C3C3C3C3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s3s7;s1s4s5;s8;s8;s12;s13;s12;s14s15;s2;s2;s3;s3;s14;s16;s22s23;s6;s6;s7;s7;s9;s9;s10;s10;s13;s15;s16;s4;s4;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000074754 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H29N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2334999999998 0 1 AuxInfo=1/0/N:18,19,20,21,24,23,15,22,17,16,13,6,7,9,10,14,12,8,11,5,4,2,3,1/E:(1,2,3,4)(12,13)(14,15)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,24.1/rA:53O1NNNCCCC3CCC3C3C3C3C3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s3s7;s1s4s5;s8;s8;s12;s13;s12;s14s15;s2;s2;s3;s3;s14;s16;s22s23;s6;s6;s7;s7;s9;s9;s10;s10;s13;s15;s16;s4;s4;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23455.inp" -scrdir="/scratch/" chk=000074754-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 000074754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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| 0.000349 0.000079 0.096719 0.023762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.284415e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2138.3274828586 298 692 298 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C20H29N3O 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 0 298.2334999999998 AuxInfo=1/0/N:18,19,20,21,24,23,15,22,17,16,13,6,7,9,10,14,12,8,11,5,4,2,3,1/E:(1,2,3,4)(12,13)(14,15)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,24.1/rA:53O1NNNCCCC3CCC3C3C3C3C3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s3s7;s1s4s5;s8;s8;s12;s13;s12;s14s15;s2;s2;s3;s3;s14;s16;s22s23;s6;s6;s7;s7;s9;s9;s10;s10;s13;s15;s16;s4;s4;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2982518 0.1602398 0.1406182 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= 102969 LenC2= 18084 LenP2D= 55810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.60D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 284 284 285 286 286 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1017.17364316192 -1017.32056553958 -0.146922377659 -1017.41373004340 -0.093164503819 -1015.46547609605 1.948253947344 -1017.35753632838 -1.892060232327 -1017.59131325406 -0.233776925681 -1017.60741954672 -0.016106292658 -1017.61647020303 -0.009050656308 -1017.61738968659 -0.000919483569 -1017.61743421458 -0.000044527987 -1017.61743837311 -0.000004158524 -1017.61742162792 0.000016745181 -1017.61742986074 -0.000008232819 -1017.61742881685 0.000001043893 -1017.61742999357 -0.000001176717 -1017.61743003254 -0.000000038969 -1017.61743003393 -0.000000001398 -1017.61743003423 -0.000000000294 -1017.61743003421 0.000000000016 -1017.61743003422 -0.000000000006 -1017.61743003 20 1.012337308243e+03 -6.643007321211e+03 2.474725100075e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289144 IEndB= 289144 NGot= 402653184 MDV= 402469783 LenX= 402469783 LenY= 402380538 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652352 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= 780000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 5.19D+02 1.03D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 1.31D+02 1.60D+00. 159 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 4.48D-01 5.45D-02. 159 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 1.12D-04 7.22D-04. 83 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 2.13D-08 1.32D-05. 3 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 1.79D-12 6.78D-08. 2 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 1.37D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 724 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.105 5.860 187.085 -7.070 -8.322 244.513 494.820 15.305 288.976 -19.834 -41.870 533.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12267.800S Tue Jun 6 15:25:47 2017 -18.73182 -14.01931 -13.98518 -13.98072 -10.00170 -9.93177 -9.92279 -9.92084 -9.91904 -9.91132 -9.90964 -9.90938 -9.90885 -9.90797 -9.90766 -9.90751 -9.90693 -9.90625 -9.90492 -9.90253 -9.90238 -9.90021 -9.89678 -9.88250 -0.94460 -0.83074 -0.82716 -0.82641 -0.79769 -0.75610 -0.73765 -0.69668 -0.67465 -0.66606 -0.65553 -0.63162 -0.62794 -0.62712 -0.58135 -0.56977 -0.56481 -0.55191 -0.53795 -0.51645 -0.51513 -0.49746 -0.48045 -0.46112 -0.45551 -0.44748 -0.43153 -0.42716 -0.41764 -0.40949 -0.40769 -0.39918 -0.39047 -0.38741 -0.38447 -0.37776 -0.37473 -0.36899 -0.36336 -0.35483 -0.34760 -0.34599 -0.34177 -0.33865 -0.33593 -0.32646 -0.32480 -0.31933 -0.31610 -0.31371 -0.30779 -0.30053 -0.29998 -0.29595 -0.29089 -0.28845 -0.27863 -0.27008 -0.25378 -0.22848 -0.22382 -0.20453 -0.19275 -0.15741 -0.15126 -0.07419 -0.04484 -0.02601 -0.01085 0.04341 0.05715 0.06914 0.08126 0.08644 0.09463 0.09881 0.10565 0.10572 0.11129 0.11298 0.11543 0.11682 0.12127 0.12303 0.13007 0.13310 0.13821 0.14233 0.14464 0.14729 0.14954 0.15377 0.15774 0.16297 0.16826 0.17220 0.17970 0.18248 0.18634 0.18830 0.19099 0.19526 0.19561 0.20522 0.20748 0.20968 0.21365 0.21845 0.22260 0.22778 0.23818 0.24016 0.24231 0.24536 0.25014 0.25853 0.25973 0.26390 0.27186 0.27531 0.27846 0.28894 0.29359 0.29879 0.30573 0.30733 0.31045 0.31695 0.32140 0.32334 0.33087 0.33428 0.34395 0.34690 0.34986 0.35478 0.36337 0.36636 0.36783 0.37247 0.37602 0.38110 0.38399 0.38831 0.38878 0.39137 0.39590 0.39665 0.40728 0.41161 0.41705 0.42709 0.43044 0.43564 0.43701 0.44401 0.45038 0.45994 0.46734 0.46891 0.47694 0.48460 0.49966 0.50600 0.51677 0.53679 0.54263 0.55325 0.55673 0.56707 0.57976 0.58410 0.60448 0.60657 0.61194 0.61413 0.62521 0.63251 0.64479 0.64853 0.66646 0.67419 0.68240 0.69884 0.70563 0.72285 0.74742 0.76884 0.77923 0.80235 0.81558 0.82353 0.84169 0.85461 0.86035 0.87313 0.87845 0.89216 0.90027 0.91783 0.92743 0.94673 0.95001 0.96063 0.97117 0.97462 0.98571 0.99537 1.00139 1.01282 1.02303 1.02723 1.03519 1.04543 1.06058 1.06528 1.07479 1.07988 1.08695 1.09146 1.09286 1.11660 1.13160 1.13770 1.14848 1.15775 1.16979 1.19132 1.20385 1.20503 1.21970 1.23027 1.24725 1.25782 1.27700 1.28370 1.30508 1.33484 1.34214 1.36548 1.40429 1.40844 1.42895 1.46927 1.48866 1.52168 1.52680 1.56781 1.59756 1.81417 22.31322 22.47492 22.50594 22.53794 22.54808 22.57732 22.58627 22.59848 22.60424 22.60846 22.62807 22.64452 22.67080 22.68762 22.69867 22.72298 22.74484 22.76311 22.78561 22.80407 31.48577 31.54178 31.55453 41.60587 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O N N 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 -0.257911 -0.078868 -0.072837 -0.601792 0.140096 -0.484571 -0.520860 0.314290 -0.430923 -0.386756 0.110241 0.146571 -0.413844 0.396956 -0.283751 -0.344208 -0.473757 -0.620810 -0.624061 -0.633647 -0.620570 -0.441292 -0.309560 -0.247444 0.230054 0.221833 0.246428 0.262159 0.255551 0.198933 0.236171 0.182892 0.258944 0.227506 0.268663 0.337669 0.326904 0.240688 0.230487 0.187420 0.218565 0.220740 0.185749 0.224103 0.217881 0.180413 0.248565 0.227831 0.181300 0.221233 0.238222 0.232173 0.230232 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 O N N N C C C C C C C C C C C C C C C C C C C C -0.257911 -0.078868 -0.072837 0.062782 0.140096 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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 -17.7853 29.7375 35.9552 40.3585 51.1575 66.6014 85.7465 88.0225 101.3096 126.3993 135.5648 152.2027 175.9418 187.3890 202.0501 212.5183 217.8502 225.2648 238.8787 252.7740 256.9201 260.7792 295.0933 318.8446 326.2054 344.3475 351.1402 396.5620 424.5442 433.7673 436.5557 442.0826 448.2277 473.0710 487.9120 517.8383 525.4037 542.6212 551.1950 589.6364 599.0222 622.4072 656.7554 678.1516 744.8070 748.1547 758.5503 783.8777 788.5423 794.8112 803.4501 813.1811 817.5865 841.7164 877.8253 889.7065 916.8031 936.4585 967.1010 986.6219 996.5675 1003.1247 1013.0895 1026.1731 1032.2585 1033.4970 1037.2584 1048.8800 1061.5726 1068.8359 1075.0303 1087.0030 1089.7668 1095.5579 1109.0078 1116.7817 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