Gaussian 09 GINC-KIMIK2020 CBGUSER 000021710 EM64L-G09RevD.01 26-Apr-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 307.6690999999998 0 1 AuxInfo=1/0/N:22,23,7,5,9,20,16,6,17,21,10,18,15,8,13,19,11,14,12,1,3,4,2/E:(1,2)/CRV:6.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:48ClON2NCCCC3CCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s3s8s10;s2s8;s12;s3s13;s2;s15;s13;s4s16;s1s14;s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s15;s15;s16;s16;s17;s18;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5047.inp" -scrdir="/scratch/" chk=000021710.chk nprocshared=4 mem=7GB #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 000021710 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 35 16 14 14 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 34.9688527 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 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 3 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 22 22 22 23 23 23 19 12 15 11 14 18 22 23 6 7 24 25 8 26 27 9 28 29 11 12 10 30 31 11 32 33 13 14 17 19 16 34 35 18 36 37 20 38 39 40 21 21 41 42 43 44 45 46 47 48 1.7327 1.3689 1.4101 1.3598 1.3446 1.4579 1.4641 1.464 1.5288 1.5281 1.0975 1.097 1.5039 1.0976 1.0951 1.5283 1.0972 1.0972 1.392 1.3975 1.5276 1.0971 1.0974 1.5055 1.0978 1.0965 1.4003 1.4051 1.4057 1.3924 1.5227 1.0965 1.0962 1.5253 1.0977 1.0955 1.3918 1.0871 1.098 1.0975 1.3968 1.3891 1.0856 1.0871 1.094 1.0961 1.0971 1.0958 1.0957 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 12 11 18 18 22 6 6 6 7 7 24 5 5 5 8 8 26 5 5 5 9 9 28 6 6 11 7 7 7 10 10 30 9 9 9 11 11 32 3 3 8 2 2 8 12 12 14 3 3 13 2 2 2 16 16 34 15 15 15 18 18 36 13 13 20 4 4 4 16 16 39 1 1 14 17 17 21 19 19 20 4 4 4 43 43 44 4 4 4 46 46 47 2 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 14 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 11 12 12 10 30 31 30 31 31 11 32 33 32 33 33 8 10 10 8 13 13 14 17 17 13 19 19 16 34 35 34 35 35 18 36 37 36 37 37 20 38 38 16 39 40 39 40 40 14 21 21 21 41 41 20 42 42 43 44 45 44 45 45 46 47 48 47 48 48 117.7193 119.4976 110.6146 110.6347 110.2795 113.9953 107.9569 110.7335 107.2753 109.9862 106.5423 113.045 110.4699 107.9764 108.8987 111.4541 104.6751 114.8801 109.5733 108.1035 109.5755 108.1017 106.235 122.7373 120.163 117.0994 113.7537 110.0297 107.333 110.7697 107.9966 106.6288 113.0753 108.0481 111.2587 108.341 109.794 106.0199 122.8452 115.4796 121.6752 119.7052 119.3134 120.9807 117.8731 121.766 120.3609 121.703 120.1566 118.1404 108.8604 110.1373 110.3116 109.7737 109.804 107.9451 111.5242 109.3605 106.5838 110.6477 112.2804 106.2159 120.4096 121.6121 117.9764 110.3157 111.3535 109.5287 110.0824 108.3557 107.1044 120.7435 117.6435 121.613 119.5162 120.2256 120.2581 119.9601 120.9218 119.1181 112.0019 112.5167 110.2914 109.3193 104.7762 107.5604 110.5839 110.6245 112.1505 106.5157 108.3675 108.3987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 14 14 11 11 22 22 22 23 23 23 18 18 18 23 23 23 18 18 18 22 22 22 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 26 26 27 27 5 5 5 28 28 28 29 29 29 6 6 12 12 6 6 11 11 7 7 7 30 30 30 31 31 31 9 9 32 32 33 33 2 2 8 8 12 12 17 17 12 12 14 14 3 3 13 13 2 2 2 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 13 13 38 38 1 1 14 14 17 17 41 41 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 12 12 15 15 15 11 11 14 14 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 8 13 16 34 35 8 10 13 19 16 39 40 16 39 40 43 44 45 43 44 45 46 47 48 46 47 48 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 11 12 11 12 11 12 10 30 31 10 30 31 10 30 31 3 10 3 10 2 13 2 13 11 32 33 11 32 33 11 32 33 3 8 3 8 3 8 14 17 14 17 3 19 3 19 20 38 20 38 1 21 1 21 18 36 37 18 36 37 18 36 37 4 39 40 4 39 40 4 39 40 21 41 21 41 20 42 20 42 19 42 19 42 -89.6852 89.9992 179.1701 -60.4295 58.6256 0.2102 -179.7934 0.0411 -179.9952 -61.4375 61.1019 179.3788 176.0592 -61.4014 56.8755 72.3726 -51.2535 -171.3526 -164.917 71.4569 -48.6422 -59.0686 -176.8309 62.0161 178.2328 60.4705 -60.6825 79.0868 -43.2236 -157.1403 -161.8377 75.8519 -38.0649 -45.561 -167.8714 78.2118 -65.4415 58.3982 173.7653 175.0969 -61.0635 54.3037 59.6046 -176.5557 -61.1886 -63.2276 116.9563 59.9567 -119.8593 174.9333 -4.8828 65.6473 -59.2995 -174.9487 -58.1913 176.862 61.2127 -173.5586 61.4947 -54.1546 179.7849 -0.2113 -0.3938 179.6101 -0.1583 -179.8374 -179.9845 0.3364 -80.038 160.0573 44.0671 44.512 -75.3927 168.6171 160.9359 41.0313 -74.9589 -116.0272 63.9692 3.7095 -176.2941 119.0698 -60.9338 -179.7895 0.1841 -0.1092 179.8644 -0.088 179.9475 179.938 -0.0265 -179.9406 0.5771 0.0324 -179.45 0.0086 -179.9521 179.9737 0.0129 179.3645 56.6564 -57.7675 58.7402 -63.9679 -178.3918 -59.7789 177.5131 63.0891 -179.1047 57.6131 -59.2106 -57.1368 179.581 62.7573 61.3464 -61.9358 -178.7595 -0.0237 -179.8919 179.4771 -0.3911 -179.9667 -0.0014 -0.0047 179.9605 0.0099 -179.9559 179.8781 -0.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 281 288 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 48 48 48 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= 18528 NPrTT= 92363 LenC2= 15611 LenP2D= 48054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.85D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00391 0.00602 0.00649 0.00717 0.00814 0.00845 0.00944 0.00991 0.01264 0.01492 0.01686 0.01807 0.02063 0.02084 0.02120 0.02133 0.02156 0.02161 0.02182 0.02189 0.02213 0.02222 0.02349 0.02485 0.02691 0.03086 0.03751 0.03937 0.04406 0.04640 0.04723 0.04762 0.04909 0.04986 0.05337 0.05438 0.05544 0.05689 0.05964 0.06435 0.07063 0.07079 0.07234 0.07514 0.07533 0.08186 0.08296 0.08643 0.08736 0.08839 0.09488 0.09626 0.09704 0.10285 0.11195 0.11985 0.12548 0.12798 0.12936 0.13487 0.14255 0.14924 0.15992 0.15998 0.16000 0.16008 0.16017 0.16051 0.16064 0.16193 0.16650 0.18329 0.18977 0.19874 0.21986 0.22119 0.22443 0.22671 0.23412 0.23681 0.24634 0.24982 0.25008 0.25011 0.25319 0.25564 0.26384 0.28176 0.28913 0.29072 0.29447 0.29892 0.30433 0.30821 0.31011 0.31925 0.33922 0.33926 0.33946 0.33960 0.33967 0.33980 0.33990 0.33999 0.34003 0.34012 0.34014 0.34042 0.34059 0.34076 0.34117 0.34132 0.34167 0.34205 0.34230 0.34284 0.34597 0.34704 0.35150 0.35192 0.35341 0.36570 0.36757 0.38886 0.39478 0.41411 0.42596 0.43819 0.44847 0.45307 0.45673 0.46274 0.46998 0.49982 0.51549 0.52811 0.57270 RFO step: Lambda=-6.93084173D-08. 1 2 3 0.00177479 0.00000187 0.00000000 0.00000035 0.00000001 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 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 D129 3.42960 2.67531 2.81481 2.55223 2.61157 2.79925 2.79205 2.79286 2.94425 2.92383 2.09416 2.09571 2.86630 2.09691 2.08663 2.92380 2.09884 2.09494 2.73702 2.64943 2.94179 2.09395 2.09302 2.86938 2.08418 2.09799 2.71978 2.73883 2.70103 2.71263 2.89007 2.09672 2.09855 2.91847 2.08844 2.08894 2.63923 2.06755 2.12460 2.09466 2.63613 2.70015 2.06920 2.06714 2.08390 2.11852 2.08686 2.08777 2.08748 2.11751 1.99971 2.07574 1.97815 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2.79920 2.79203 2.79287 2.94428 2.92380 2.09414 2.09569 2.86628 2.09688 2.08661 2.92375 2.09883 2.09493 2.73711 2.64935 2.94179 2.09394 2.09301 2.86935 2.08417 2.09796 2.71979 2.73871 2.70105 2.71258 2.89003 2.09669 2.09854 2.91842 2.08844 2.08892 2.63918 2.06756 2.12459 2.09465 2.63606 2.70020 2.06918 2.06712 2.08390 2.11850 2.08684 2.08776 2.08746 2.11748 1.99947 2.07573 1.97819 1.94951 1.94904 1.99696 1.88716 1.90855 1.88918 1.91610 1.86074 1.99802 1.88887 1.91515 1.90997 1.88875 1.85813 2.01777 1.89310 1.89802 1.89428 1.89883 1.85517 2.11695 2.11933 2.04690 2.00412 1.92319 1.88668 1.90527 1.88175 1.85662 1.99492 1.91549 1.89563 1.85757 1.92039 1.87630 2.15470 2.02202 2.10635 2.10812 2.05784 2.11637 2.03516 2.14283 2.10512 2.13721 2.10261 2.04335 1.86977 1.90430 1.90271 1.94766 1.94625 1.89239 1.94397 1.91549 1.88731 1.90014 1.93942 1.87627 2.09349 2.07235 2.11702 1.96901 1.94945 1.87074 1.90627 1.90159 1.86293 2.08023 2.07274 2.13020 2.10480 2.10188 2.07647 2.08926 2.09239 2.10151 1.92853 1.97353 1.90689 1.88818 1.87878 1.88512 1.91504 1.91276 1.98113 1.88426 1.88499 1.88300 -1.57029 1.61502 -3.06696 -0.95595 1.10780 0.01542 3.14104 -0.00991 3.12704 -1.12533 1.02994 3.06469 2.93781 -1.19011 0.84464 1.06570 -1.05358 3.12965 -2.99719 1.16672 -0.93324 -0.98800 -3.05412 1.12263 3.05947 0.99335 -1.11308 1.38016 -0.75486 -2.77575 -2.79664 1.35152 -0.66936 -0.77712 -2.91214 1.35016 -1.07665 1.05477 3.06530 3.10127 -1.05050 0.96003 1.07658 -3.07520 -1.06466 -1.13620 2.00951 0.98730 -2.15017 3.00535 -0.13213 1.09160 -1.06818 -3.09039 -1.03918 3.08422 1.06201 -3.05078 1.07262 -0.94959 -3.13867 0.01964 -0.00103 -3.12590 0.02204 3.11844 -3.11559 -0.01919 -1.39398 2.80418 0.75751 0.77530 -1.30973 2.92679 2.78530 0.70027 -1.34640 -2.01804 1.10805 0.09926 -3.05783 2.12708 -1.03001 3.12153 -0.00664 0.02387 -3.10430 -0.00922 3.13686 3.11926 -0.01784 -3.14003 0.02833 0.01551 -3.09932 0.00795 -3.12916 -3.13804 0.00803 -3.05220 1.12546 -0.91640 1.14765 -0.95787 -2.99973 -0.97162 -3.07714 1.16418 -2.94488 1.15930 -0.86956 -0.83037 -3.00937 1.24495 1.23283 -0.94617 -2.97504 -0.00276 -3.13560 3.11137 -0.02147 -3.13288 0.00088 0.00425 3.13801 -0.00711 -3.14083 3.12585 -0.00787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000012 0.006652 0.001775 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.138359e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 22 22 22 23 23 23 19 12 15 11 14 18 22 23 6 7 24 25 8 26 27 9 28 29 11 12 10 30 31 11 32 33 13 14 17 19 16 34 35 18 36 37 20 38 39 40 21 21 41 42 43 44 45 46 47 48 1.8149 1.4157 1.4895 1.3506 1.382 1.4813 1.4775 1.4779 1.558 1.5472 1.1082 1.109 1.5168 1.1096 1.1042 1.5472 1.1107 1.1086 1.4484 1.402 1.5567 1.1081 1.1076 1.5184 1.1029 1.1102 1.4392 1.4493 1.4293 1.4355 1.5294 1.1095 1.1105 1.5444 1.1052 1.1054 1.3966 1.0941 1.1243 1.1084 1.395 1.4289 1.095 1.0939 1.1028 1.1211 1.1043 1.1048 1.1046 1.1205 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 11 18 18 22 6 6 6 7 7 24 5 5 5 8 8 26 5 5 5 9 9 28 6 6 11 7 7 7 10 10 30 9 9 9 11 11 32 3 3 8 2 2 8 12 12 14 3 3 13 2 2 2 16 16 34 15 15 15 18 18 36 13 13 20 4 4 4 16 16 39 1 1 14 17 17 21 19 19 20 4 4 4 43 43 44 4 4 4 46 46 47 2 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 14 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 11 12 12 10 30 31 30 31 31 11 32 33 32 33 33 8 10 10 8 13 13 14 17 17 13 19 19 16 34 35 34 35 35 18 36 37 36 37 37 20 38 38 16 39 40 39 40 40 14 21 21 21 41 41 20 42 42 43 44 45 44 45 45 46 47 48 47 48 48 114.5752 118.931 113.3396 111.7015 111.669 114.415 108.13 109.3525 108.2421 109.7826 106.6128 114.4832 108.2235 109.7335 109.4281 108.2185 106.4579 115.6092 108.4666 108.7475 108.5335 108.7959 106.2948 121.2921 121.4258 117.2817 114.8283 110.1895 108.0975 109.1642 107.8175 106.3767 114.3053 109.7528 108.611 106.4271 110.0287 107.5015 123.4553 115.8494 120.6888 120.7972 117.8973 121.2567 116.6065 122.7759 120.6132 122.4523 120.4673 117.0799 107.1298 109.1041 109.0295 111.5909 111.5085 108.4239 111.3817 109.7501 108.1328 108.866 111.1237 107.5046 119.9468 118.7409 121.2942 112.8139 111.6944 107.186 109.2223 108.9535 106.739 119.1922 118.7633 122.044 120.598 120.424 118.9761 119.7103 119.8794 120.4087 110.4947 113.074 109.2576 108.1851 107.6474 108.01 109.7226 109.5935 113.5112 107.9597 108.0013 107.8881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 12 12 12 14 14 11 11 22 22 22 23 23 23 18 18 18 23 23 23 18 18 18 22 22 22 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 26 26 27 27 5 5 5 28 28 28 29 29 29 6 6 12 12 6 6 11 11 7 7 7 30 30 30 31 31 31 9 9 32 32 33 33 2 2 8 8 12 12 17 17 12 12 14 14 3 3 13 13 2 2 2 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 13 13 38 38 1 1 14 14 17 17 41 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 12 12 15 15 15 11 11 14 14 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 8 13 16 34 35 8 10 13 19 16 39 40 16 39 40 43 44 45 43 44 45 46 47 48 46 47 48 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 11 12 11 12 11 12 10 30 31 10 30 31 10 30 31 3 10 3 10 2 13 2 13 11 32 33 11 32 33 11 32 33 3 8 3 8 3 8 14 17 14 17 3 19 3 19 20 38 20 38 1 21 1 21 18 36 37 18 36 37 18 36 37 4 39 40 4 39 40 4 39 40 21 41 21 41 20 42 20 42 19 42 19 -89.8449 92.6637 -175.8057 -54.8583 63.3878 0.8804 179.9565 -0.5742 179.1613 -64.4779 59.0093 175.5926 168.3254 -68.1873 48.396 61.0481 -60.3767 179.3041 -171.7382 66.837 -53.4822 -56.6 -174.9793 64.3295 175.306 56.9267 -63.7645 79.0701 -43.2544 -159.0385 -160.2418 77.4337 -38.3504 -44.5294 -166.8538 77.3621 -61.6832 60.4364 175.6332 177.6908 -60.1896 55.0072 61.6852 -176.1953 -60.9984 -65.1177 115.1378 56.5494 -123.1952 172.1669 -7.5776 62.5546 -61.1919 -177.0547 -59.5293 176.7242 60.8614 -174.7874 61.466 -54.3967 -179.806 1.1608 -0.0513 -179.0844 1.2459 178.6523 -178.5085 -1.102 -79.8682 160.668 43.4043 44.4215 -75.0423 167.694 159.5868 40.123 -77.1408 -115.6485 63.4552 5.668 -175.2283 121.8477 -59.0486 178.8408 -0.399 1.3615 -177.8783 -0.5173 179.7387 178.74 -1.0039 -179.9129 1.6154 0.8769 -177.5949 0.4425 -179.3016 -179.8082 0.4477 -174.9136 64.4536 -52.5382 65.7266 -54.9062 -171.898 -55.6922 -176.325 66.6833 -168.7178 66.436 -49.8111 -47.5673 -172.4134 71.3394 70.6473 -54.1988 -170.4459 -0.1597 -179.6606 178.2722 -1.2287 -179.5019 0.0503 0.2433 179.7955 -0.4 -179.9498 179.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 307.6690999999998 AuxInfo=1/0/N:22,23,7,5,9,20,16,6,17,21,10,18,15,8,13,19,11,14,12,1,3,4,2/E:(1,2)/CRV:6.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:48ClON2NCCCC3CCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s3s8s10;s2s8;s12;s3s13;s2;s15;s13;s4s16;s1s14;s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s15;s15;s16;s16;s17;s18;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.361888 0.000000 2.971606 4.136850 0.000000 10.732256 4.834956 8.751833 0.000000 7.326314 3.902285 4.429930 6.847341 0.000000 6.735844 2.833645 3.802134 6.538243 1.528838 0.000000 7.308472 5.174294 4.502631 8.367846 1.528070 2.563671 0.000000 5.278491 2.392196 2.416627 6.860347 2.529673 1.503925 3.261051 0.000000 6.065178 5.397205 3.496787 9.125732 2.575992 3.172220 1.528294 3.155196 0.000000 5.077887 4.921671 2.424241 9.225828 3.169012 2.995910 2.559271 2.530831 1.527560 0.000000 4.326881 3.638637 1.359810 8.168915 3.165163 2.542396 3.267299 1.392018 2.530346 1.505491 0.000000 5.123740 1.368879 2.768010 6.099780 3.584089 2.515295 4.557766 1.397460 4.438644 3.784777 2.379686 0.000000 4.011460 2.389864 2.401730 6.858993 4.767089 3.809640 5.542023 2.434786 5.077994 4.256020 2.752641 1.400268 0.000000 2.721677 3.656683 1.344636 8.182657 5.076390 4.280807 5.476491 2.776884 4.648427 3.677540 2.336180 2.403107 1.405144 0.000000 7.081460 1.410082 4.950830 3.802288 4.011130 3.421415 5.422264 3.224644 5.776933 5.642829 4.443111 2.378616 3.224078 4.459350 0.000000 8.464520 2.386424 6.377167 2.448721 4.992796 4.386720 6.494435 4.501072 7.068158 6.956118 5.812811 3.671937 4.509280 5.835389 1.522675 0.000000 4.504209 2.810468 3.676961 6.582120 5.939003 4.966319 6.851629 3.728921 6.446968 5.660307 4.157946 2.451341 1.405664 2.438645 3.420497 4.432046 0.000000 9.431290 3.744693 7.440500 1.457895 5.693521 5.443741 7.194615 5.637985 7.837211 7.963114 6.889271 4.891160 5.638795 6.904426 2.519811 1.525329 5.479981 0.000000 1.732716 4.789202 2.372289 9.084739 6.426562 5.673097 6.750118 4.169177 5.773812 4.793469 3.614397 3.668558 2.399694 1.392353 5.509050 6.828960 2.772349 7.827905 0.000000 3.984557 4.201957 4.164862 7.699991 7.129672 6.211864 7.903519 4.862279 7.294426 6.436177 4.989942 3.717956 2.427637 2.820393 4.731316 5.702207 1.391764 6.630169 2.412176 0.000000 2.683109 5.017204 3.656862 8.883528 7.336963 6.506428 7.858177 5.036257 7.004621 6.071451 4.771017 4.187695 2.787662 2.434841 5.631287 6.783871 2.402431 7.719898 1.396770 1.389128 0.000000 11.328941 5.097878 9.085667 1.464083 6.668190 6.350203 8.171317 6.955596 9.118946 9.238139 8.324656 6.395494 7.364621 8.670681 4.284380 2.883463 7.276640 2.402501 9.707358 8.507369 9.645773 0.000000 11.716647 6.103035 9.829596 1.463976 7.785932 7.686925 9.269758 8.016211 10.041918 10.291597 9.273164 7.288502 7.982508 9.258776 4.920985 3.755066 7.663348 2.402704 10.102634 8.688518 9.858316 2.402615 0.000000 8.403066 4.368910 5.494290 6.585249 1.097544 2.139296 2.129716 3.432601 3.485833 4.157673 4.211562 4.348782 5.630725 6.079558 4.323377 5.011182 6.706637 5.582774 7.442675 7.965980 8.285670 6.215307 7.473667 0.000000 7.101182 3.785187 4.380170 6.459996 1.097020 2.174466 2.164339 2.694302 2.832113 3.558041 3.312090 3.480313 4.532779 4.878337 3.586879 4.687042 5.610281 5.194187 6.155808 6.754276 6.986786 6.486722 7.279085 1.758887 0.000000 7.053091 3.576854 4.125534 7.320985 2.171605 1.097636 2.708479 2.129776 3.341801 2.946971 2.838249 3.217067 4.422500 4.751569 4.366535 5.193661 5.610281 6.337337 6.119482 6.810469 7.025167 6.979112 8.527438 2.586507 3.077004 0.000000 7.404556 2.363799 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7.918703 7.439464 8.619989 8.574456 9.263069 10.152667 2.481793 3.092801 2.517017 3.717576 0.000000 8.207296 6.098083 5.457096 8.990995 2.173808 3.546072 1.108593 4.307811 2.174421 3.548859 4.320059 5.516840 6.524427 6.439854 6.090708 7.213784 7.824326 7.625881 7.712323 8.854825 8.809624 9.214057 9.705194 2.450902 2.514362 3.739314 4.326467 1.775802 0.000000 5.833086 5.462611 3.423718 9.112293 2.895071 3.596753 2.192041 3.356562 1.108069 2.187177 2.724134 4.427944 4.947348 4.467653 5.615768 7.049210 6.273546 7.644607 5.542840 7.035492 6.723040 9.635422 9.876385 3.871200 2.729155 4.007312 4.576074 3.096416 2.523841 0.000000 6.623750 6.614924 4.276827 10.450005 3.541554 4.205746 2.164538 4.276944 1.107580 2.169168 3.480721 5.573467 6.167071 5.556089 6.978240 8.333568 7.572866 9.018740 6.610910 8.326920 7.907574 10.795269 11.283670 4.323852 3.862840 4.154107 5.277432 2.484851 2.445162 1.773870 0.000000 4.597214 5.846567 2.426886 10.392346 4.279672 4.085644 3.528729 3.449486 2.190954 1.102898 2.114031 4.547175 4.737643 3.807998 6.598398 8.011203 6.121207 8.997935 4.709450 6.671499 6.071612 10.793657 11.398556 5.286836 4.581778 3.958400 5.144694 3.731340 4.328406 2.621252 2.379270 0.000000 5.883299 5.231647 3.176621 9.709909 3.353333 2.942056 2.736652 2.874241 2.181533 1.110206 2.166296 4.186564 4.840375 4.373814 6.095166 7.334294 6.244826 8.390982 5.563850 7.081163 6.795050 9.884816 10.810015 4.177702 4.039958 2.442769 3.974206 2.526750 3.749612 3.086922 2.605246 1.784768 0.000000 6.806529 2.128751 4.965917 4.151604 4.685831 4.232508 5.980502 3.678627 6.117350 5.988985 4.712057 2.676476 3.080654 4.284510 1.109535 2.195182 3.086256 2.857640 5.169096 4.239695 5.165334 5.084679 5.063558 5.137366 4.023522 5.257291 3.848791 6.725460 6.515102 5.678531 7.205039 6.718756 6.505839 0.000000 7.538609 2.128523 5.086626 4.209341 3.220308 3.019348 4.674772 3.117862 5.201054 5.330991 4.365230 2.739403 3.814578 4.862458 1.110504 2.194887 4.345508 2.776414 6.057823 5.639805 6.390909 4.771951 5.162422 3.451458 2.655900 4.079754 2.525345 5.357068 5.139452 4.940395 6.280022 6.254798 5.692563 1.800864 0.000000 8.581700 2.704426 6.754714 2.676227 6.065975 5.298348 7.540621 5.105825 7.961710 7.669516 6.392111 4.007450 4.537132 5.971779 2.168546 1.105156 4.113740 2.170323 6.802970 5.271492 6.530007 3.271382 4.010244 6.188748 5.707600 6.105054 4.462724 8.040350 8.143088 7.759188 9.067806 8.494730 7.895042 2.500708 3.103251 0.000000 9.088049 2.580042 6.758273 2.886237 5.005157 4.315573 6.533751 4.629707 7.248513 7.096102 6.058472 3.947590 4.965268 6.307535 2.147830 1.105418 5.027396 2.199448 7.410864 6.359294 7.447013 2.851373 4.280891 4.881880 4.855622 5.030721 3.301145 6.897939 7.098284 7.222622 8.321107 8.058536 7.151419 3.085443 2.552000 1.782759 0.000000 5.739450 2.524541 4.654631 5.680174 6.218062 5.177835 7.321594 4.140988 7.123657 6.395312 4.888155 2.746208 2.178060 3.481659 3.050553 3.646123 1.094101 4.832928 3.924833 2.176014 3.454499 6.410590 6.805825 6.839963 5.871116 5.881663 4.873102 7.862442 8.128042 6.851378 8.171301 6.892182 6.793234 2.690693 4.036012 3.141639 4.246230 0.000000 9.968295 4.139149 7.686273 2.165533 5.251807 5.286408 6.737000 5.684538 7.546018 7.863852 6.977900 5.188227 6.132581 7.329035 2.838599 2.189176 6.241130 1.124292 8.392891 7.462420 8.462784 2.762937 2.807315 4.988875 4.709233 6.218984 4.503759 7.348565 6.939808 7.263683 8.563245 8.825764 8.141332 3.312352 2.620182 3.095677 2.501828 5.579701 0.000000 9.301549 4.099871 7.474723 2.095996 6.085981 5.958778 7.517913 5.898289 8.010779 8.178542 7.067666 5.067853 5.619116 6.846984 2.694740 2.173896 5.392948 1.108448 7.669961 6.421731 7.501298 3.399766 2.573603 6.117389 5.369277 6.978021 5.291940 8.252715 7.799243 7.554308 9.065292 9.011045 8.618692 2.564035 2.967650 2.570356 3.097921 4.692861 1.791799 0.000000 4.951320 4.935583 5.341144 7.755785 8.198695 7.224806 9.049713 5.907767 8.479333 7.604747 6.128735 4.680447 3.444457 3.959604 5.393488 6.037704 2.167564 7.011878 3.425288 1.094971 2.180935 8.647478 8.682481 8.982752 7.778993 7.852239 7.149670 9.641098 9.852452 8.076707 9.405195 7.765566 8.147105 4.730498 6.286398 5.420048 6.732268 2.519519 7.820506 6.615015 0.000000 2.885653 6.196746 4.603868 9.795385 8.525668 7.678656 8.972570 6.178100 8.014960 7.035287 5.793774 5.369454 3.931335 3.462161 6.802184 7.825474 3.443551 8.817735 2.159383 2.195562 1.093884 10.695240 10.694851 9.496615 8.151507 8.171803 7.958050 9.557849 9.768276 7.582152 8.733619 6.835694 7.697045 6.132306 7.434918 7.445882 8.463555 4.359405 9.435357 8.371668 2.513049 0.000000 11.171439 4.744133 8.976595 2.130716 7.020783 6.448560 8.557273 6.869313 9.404957 9.313681 8.301542 6.146590 7.036891 8.435359 4.192727 2.718566 6.830404 2.749794 9.433950 8.042823 9.279649 1.102754 3.400909 6.682709 6.869174 7.066486 5.381537 8.861652 9.013956 9.377375 10.456590 10.292280 9.309543 4.897177 4.576328 2.827773 2.246342 5.874615 3.139065 3.757909 8.181418 10.223332 0.000000 12.036864 5.654191 9.677893 2.176720 7.006903 6.824445 8.510666 7.464063 9.526349 9.725409 8.880062 6.953491 7.969968 9.289071 4.774481 3.492898 7.933051 2.792032 10.369881 9.179467 10.335643 1.121072 2.810701 6.477538 6.773974 7.502837 5.815511 8.866782 8.752655 9.448502 10.522466 10.753537 9.764016 5.453964 4.784742 3.999587 3.138608 7.068508 2.610821 3.765945 9.396086 11.305581 1.801254 0.000000 12.585909 6.316500 10.506923 2.116310 8.433191 8.042066 9.970997 8.457644 10.854636 10.887067 9.872273 7.699244 8.501296 9.908672 5.523377 4.031054 8.165702 3.416184 10.830587 9.280124 10.569407 1.104320 2.639875 8.028204 8.160981 8.721049 7.002411 10.341918 10.304721 10.734068 11.898146 11.864716 10.947731 6.030954 5.851754 4.052836 3.858718 7.170015 3.770344 4.204160 9.290306 11.454800 1.781560 1.800522 0.000000 11.421279 6.283241 9.765116 2.122936 8.203274 8.160794 9.638790 8.198410 10.227564 10.474216 9.382868 7.343456 7.820430 9.069745 4.956493 4.047108 7.389956 2.674455 9.776521 8.266583 9.434934 3.399354 1.104801 8.072182 7.489372 9.143868 7.408917 10.357200 9.805056 9.743678 11.255924 11.314568 10.896335 4.818723 5.208710 4.145474 4.736717 6.580326 3.155873 2.315314 8.233304 10.200528 4.229986 3.825453 3.639927 0.000000 12.705989 7.037004 10.903130 2.121186 9.050144 8.900324 10.549404 9.115596 11.296379 11.487580 10.418146 8.274670 8.874971 10.218267 5.879326 4.622824 8.420453 3.401781 10.992034 9.368526 10.629143 2.672000 1.104646 8.759835 8.498305 9.773316 8.001997 11.134572 10.746945 10.945832 12.334781 12.397109 11.766337 5.999233 6.165850 4.635994 4.980444 7.488391 3.818005 3.581833 9.286246 11.421967 3.646604 3.149705 2.386478 1.787024 0.000000 12.252090 6.598411 10.224503 2.182003 7.861019 7.977341 9.298653 8.345472 10.134007 10.527838 9.615144 7.722068 8.483834 9.728513 5.283567 4.281875 8.298098 2.799800 10.632819 9.354112 10.479874 2.792320 1.120536 7.493673 7.263043 8.885364 7.160807 9.922686 9.361702 9.765939 11.118525 11.466829 10.833558 5.473310 5.254144 4.707501 4.617227 7.499122 2.696189 2.992205 9.465829 11.345196 3.827633 2.696356 3.069176 1.800374 1.798956 0.000000 0.2977141 0.1229211 0.0917270 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= 268 268 268 269 269 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 92363 LenC2= 15451 LenP2D= 47314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.11D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 271 271 271 271 271 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1381.99572926639 -1382.11303650242 -0.117307236039 -1382.39928233458 -0.286245832152 -1382.40883140001 -0.009549065435 -1382.43160435939 -0.022772959374 -1382.43308490732 -0.001480547934 -1382.43339181130 -0.000306903984 -1382.43341498008 -0.000023168776 -1382.43343015429 -0.000015174215 -1382.43343049619 -0.000000341899 -1382.43343069450 -0.000000198306 -1382.43343093529 -0.000000240791 -1382.43343098107 -0.000000045782 -1382.43343098211 -0.000000001037 -1382.43343098225 -0.000000000144 -1382.43343098223 0.000000000022 -1382.43343098223 -0.000000000001 -1382.43343098 17 1.378157265767e+03 -7.350393824202e+03 2.534042587322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79875546e+00 -7.28451841e-01 4.10579450e-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 17 8 7 7 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 -0.035717910 -0.006566514 0.008153312 0.003074873 0.006754191 -0.038656183 -0.013303080 -0.034208272 0.000949605 0.007793710 0.004603324 -0.002387070 0.001800776 -0.010951672 -0.002251397 0.001378879 0.002749562 -0.002345373 0.002013028 -0.001903498 0.009353394 0.032641981 0.005124690 -0.010434305 0.000973592 -0.010704757 -0.002332232 -0.008927133 0.006707000 0.002684802 -0.041023596 0.005274447 0.006115083 -0.005259426 -0.021151682 0.003942952 0.017581240 0.017069591 -0.003214787 -0.001933811 -0.008956058 -0.000492399 0.022645165 0.003371761 0.021379830 -0.011360451 -0.002600100 -0.002173086 0.010719943 0.020257451 -0.000510004 -0.008580509 0.010632433 -0.009487430 0.005670536 0.036657583 0.001526802 0.022085753 -0.000333752 -0.005271863 -0.021565721 -0.001360279 0.005266759 0.009913565 0.005748505 -0.012308391 0.003815872 0.009652872 -0.001031134 0.006777425 -0.003356903 -0.000324626 0.000987142 0.004716642 0.005305819 -0.003839621 -0.006825610 -0.003861018 0.002902202 0.007885587 -0.001906375 -0.001160691 -0.003170186 -0.006945133 0.001921440 -0.006175337 0.004924678 -0.000263802 0.004605984 0.004773271 -0.005329737 -0.004017717 0.002470774 -0.002956296 0.005477892 -0.000679640 0.003040097 -0.006574399 -0.006076482 -0.002943893 0.006403423 0.008103029 -0.000918920 -0.008687132 0.006402691 0.001775715 0.005418406 -0.000516108 0.002995571 -0.004823428 -0.003033116 0.005184224 -0.004210079 -0.002755865 -0.001473766 -0.014334345 0.008257300 0.000849872 0.005244123 0.004613802 0.001978191 0.005709338 -0.000114676 -0.005911492 0.001467079 0.001521293 -0.005660719 -0.000280599 -0.002849448 -0.002490023 -0.014134242 0.004900575 0.005923313 0.001644747 0.001332805 -0.003330363 0.003943486 0.003755571 0.004888373 -0.000134757 -0.003325174 0.002618482 -0.011658800 0.009549169 0.041023596 0.010437764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1382.45974704435 -1382.45976055150 -0.000013507155 -1382.45975989716 0.000000654348 -1382.45976076991 -0.000000872756 -1382.45976078674 -0.000000016825 -1382.45976079631 -0.000000009572 -1382.45976079711 -0.000000000802 -1382.45976079711 0.000000000003 -1382.45976079719 -0.000000000080 -1382.45976080 9 1.376427257748e+03 -7.265460488509e+03 2.492715573121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|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 0.74383 1.22402 0.97476 1.00980 1.09188 0.91972 1.78275 1.80382 1.80087 0.22897 0.22705 0.22794 0.66772 0.93914 0.89412 0.58828 0.95808 0.94706 1.13232 0.85941 0.93851 0.92376 0.96398 1.36681 1.09829 0.18248 0.46933 0.35548 1.15975 0.83024 0.88648 0.76717 1.14162 0.92152 0.86387 0.27110 -0.12581 0.27676 1.15941 0.83092 0.83369 0.73116 0.89790 1.18405 0.92408 0.07377 0.36682 0.07653 1.17432 0.81423 0.72527 0.62950 0.88726 0.88308 0.87624 0.15111 0.11186 0.13677 1.17423 0.81416 0.71742 0.70700 0.92432 0.87375 0.88650 0.21115 0.11444 0.14119 1.17432 0.81425 0.72496 0.62290 0.85692 0.87926 0.91272 0.05980 0.16076 0.18088 1.17436 0.81375 0.74921 0.45348 0.90019 0.91357 0.78160 -0.09250 -0.13403 0.20786 1.17431 0.81425 0.72500 0.62876 0.88134 0.88981 0.87859 0.10727 0.13007 0.16577 1.17425 0.81414 0.72273 0.67079 0.92076 0.87193 0.88895 0.20601 0.09137 0.14309 1.17446 0.81379 0.76718 0.42165 0.88868 0.90110 0.75126 0.14649 -0.06385 0.22145 1.17442 0.81370 0.76410 0.36737 0.77688 0.95957 0.79680 0.01129 0.00654 0.19548 1.17432 0.81375 0.75224 0.45451 0.89917 0.92493 0.79735 -0.18885 -0.10680 0.20205 1.17433 0.81376 0.76061 0.37610 0.89751 0.88618 0.81027 0.07238 -0.00138 0.19416 1.17445 0.81407 0.74280 0.64719 0.81495 0.96285 0.79050 0.05246 0.19438 0.10202 1.17426 0.81419 0.72617 0.61367 0.84647 0.93838 0.89007 0.05864 0.21308 0.13510 1.17435 0.81402 0.75050 0.55769 0.93987 0.90590 0.77596 0.18776 0.03496 0.23338 1.17436 0.81423 0.73112 0.62061 0.80984 0.91377 0.89613 0.02717 0.20994 0.13264 1.17449 0.81379 0.74162 0.73685 0.75901 0.95612 0.81775 -0.03357 0.05024 0.23512 1.17440 0.81412 0.75320 0.54358 0.89620 0.94488 0.76647 -0.00210 0.12887 0.22989 1.17438 0.81405 0.75271 0.54593 0.91098 0.92530 0.77975 0.05570 0.08000 0.22080 1.17429 0.81435 0.73339 0.69292 0.92394 0.89460 0.85770 0.20680 0.18773 0.14064 1.17431 0.81432 0.73457 0.68229 0.88360 0.93303 0.85483 0.17574 0.21444 0.14714 0.51504 0.27924 0.51328 0.28850 0.51014 0.27878 0.51243 0.24511 0.51337 0.29874 0.51448 0.27999 0.51311 0.27354 0.51473 0.27612 0.51070 0.24337 0.51018 0.29165 0.51505 0.27038 0.51613 0.27615 0.50944 0.26151 0.51288 0.26378 0.51279 0.22508 0.51008 0.31679 0.51592 0.27771 0.51513 0.25212 0.51153 0.23289 0.51544 0.24557 0.50812 0.30712 0.51309 0.26494 0.51368 0.26100 0.51311 0.26253 0.50871 0.30436 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 Cl O N N 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 -0.029791 -0.290372 0.007306 -0.078342 -0.389636 -0.564159 -0.386780 0.232508 -0.395172 -0.504022 -0.022207 0.133845 0.277332 0.016072 -0.295673 -0.410026 -0.374388 -0.329797 -0.251424 -0.249504 -0.259601 -0.626361 -0.614265 0.205718 0.198219 0.211075 0.242461 0.187887 0.205532 0.213357 0.209157 0.245929 0.198169 0.214568 0.207718 0.229049 0.223338 0.262126 0.173132 0.206369 0.232749 0.255577 0.238984 0.184760 0.221969 0.225318 0.224361 0.186931 0.00000 1.94692185e+00 -7.91388644e-01 3.56710627e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9486 -2.0115 0.9067 5.4182 -151.8694 -130.6982 -147.2881 1.1757 4.7089 1.5397 -8.5841 12.5870 -4.0029 1.1757 4.7089 1.5397 192.9304 9.9441 -21.1560 -24.3300 -39.9051 -7.0841 22.5211 -12.2407 -8.0784 4.6792 -10199.3276 -4067.7230 -595.6476 138.9511 110.5325 2.5922 12.0614 67.7166 13.7877 -2481.7144 -1824.5551 -839.8947 27.7922 18.4168 56.8769 0 -1382.4597608 5.111E-9 2.391E-5 -6.3821054,9.3581296,-2.9760242,0.8740711,3.5009811,1.1447215 C01 [X(C19H25Cl1N2O1)] 1.9469218 -0.7913886 0.3567106 @ -0.000049921 0.000001770 0.000021819 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AuxInfo=1/0/N:22,23,7,5,9,20,16,6,17,21,10,18,15,8,13,19,11,14,12,1,3,4,2/E:(1,2)/CRV:6.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:48ClON2NCCCC3CCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s3s8s10;s2s8;s12;s3s13;s2;s15;s13;s4s16;s1s14;s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s15;s15;s16;s16;s17;s18;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000021710 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H25ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.6690999999998 0 1 AuxInfo=1/0/N:22,23,7,5,9,20,16,6,17,21,10,18,15,8,13,19,11,14,12,1,3,4,2/E:(1,2)/CRV:6.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:48ClON2NCCCC3CCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s3s8s10;s2s8;s12;s3s13;s2;s15;s13;s4s16;s1s14;s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s15;s15;s16;s16;s17;s18;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17798.inp" -scrdir="/scratch/" chk=000021710-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 000021710 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 35 16 14 14 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 34.9688527 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 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 3 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000144 0.000032 0.089376 0.024929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.323006e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2013.8578853799 288 664 288 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.6690999999998 AuxInfo=1/0/N:22,23,7,5,9,20,16,6,17,21,10,18,15,8,13,19,11,14,12,1,3,4,2/E:(1,2)/CRV:6.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:48ClON2NCCCC3CCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s3s8s10;s2s8;s12;s3s13;s2;s15;s13;s4s16;s1s14;s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s15;s15;s16;s16;s17;s18;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.543030 0.000000 3.046869 4.253372 0.000000 10.881761 4.947633 8.919089 0.000000 7.484190 4.002027 4.508680 7.144740 0.000000 6.853572 2.918880 3.841288 6.850691 1.558028 0.000000 7.442401 5.296143 4.570391 8.672468 1.547226 2.610400 0.000000 5.398448 2.449977 2.465485 7.051845 2.585889 1.516784 3.337675 0.000000 6.171688 5.520039 3.540422 9.386862 2.618620 3.203274 1.547207 3.222625 0.000000 5.152495 5.027133 2.432677 9.472172 3.218772 3.011277 2.615334 2.578410 1.556726 0.000000 4.392487 3.748849 1.350581 8.387934 3.249825 2.584667 3.349595 1.448367 2.583564 1.518412 0.000000 5.265849 1.415714 2.838065 6.221420 3.640773 2.546335 4.630448 1.402015 4.506725 3.837332 2.434124 0.000000 4.140938 2.445890 2.481930 6.920416 4.869645 3.874845 5.652615 2.476105 5.179645 4.331005 2.813365 1.439247 0.000000 2.809906 3.748774 1.381982 8.283264 5.171612 4.333699 5.567650 2.817649 4.722119 3.718118 2.353675 2.457723 1.449327 0.000000 7.276855 1.489535 5.074459 3.856020 4.090016 3.523006 5.511670 3.294789 5.874810 5.745092 4.559514 2.444784 3.309014 4.569711 0.000000 8.619080 2.428906 6.500918 2.520602 5.171584 4.579102 6.683897 4.609876 7.238036 7.113602 5.960319 3.733834 4.544980 5.913595 1.529358 0.000000 4.645790 2.875850 3.776327 6.595638 6.075134 5.064035 6.992339 3.795501 6.577981 5.758131 4.241406 2.518271 1.429322 2.500670 3.536189 4.450621 0.000000 9.648148 3.818245 7.584274 1.481297 5.795803 5.576348 7.302282 5.731070 7.955951 8.087713 7.028891 4.974987 5.739267 7.034947 2.538955 1.544388 5.609455 0.000000 1.814864 4.906263 2.445845 9.159248 6.568044 5.769015 6.885350 4.252761 5.891461 4.876228 3.672571 3.758580 2.460747 1.435461 5.647077 6.910236 2.831156 7.983710 0.000000 4.108413 4.271981 4.246608 7.685323 7.262021 6.300646 8.034947 4.922316 7.414385 6.518848 5.053144 3.781600 2.446736 2.864866 4.849282 5.718422 1.396620 6.772196 2.441998 0.000000 2.770591 5.126040 3.729211 8.915032 7.480399 6.605228 7.993259 5.113710 7.122168 6.151178 4.829598 4.275673 2.837451 2.476166 5.774065 6.844322 2.454327 7.885607 1.394982 1.428857 0.000000 11.663974 5.338966 9.492535 1.477490 7.334334 6.968649 8.873462 7.405553 9.752909 9.809240 8.820319 6.701490 7.573045 8.955223 4.505271 3.050814 7.353436 2.472120 9.936716 8.534017 9.768174 0.000000 11.823090 6.209695 9.956849 1.477917 8.045042 7.966748 9.526376 8.175793 10.252907 10.493268 9.452834 7.387158 8.024090 9.327713 4.956789 3.826215 7.673242 2.448982 10.144610 8.667724 9.867649 2.445359 0.000000 8.569435 4.456603 5.579556 6.930021 1.108180 2.174867 2.166893 3.487024 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7.918704 7.439464 8.619989 8.574457 9.263069 10.152668 2.481793 3.092802 2.517018 3.717576 0.000000 8.207295 6.098083 5.457095 8.990995 2.173807 3.546071 1.108592 4.307811 2.174421 3.548859 4.320058 5.516839 6.524427 6.439854 6.090708 7.213784 7.824326 7.625881 7.712322 8.854824 8.809624 9.214056 9.705194 2.450902 2.514362 3.739313 4.326466 1.775802 0.000000 5.833085 5.462612 3.423718 9.112294 2.895071 3.596754 2.192041 3.356562 1.108069 2.187177 2.724134 4.427944 4.947348 4.467654 5.615768 7.049211 6.273547 7.644608 5.542839 7.035492 6.723041 9.635423 9.876386 3.871201 2.729156 4.007312 4.576075 3.096416 2.523841 0.000000 6.623749 6.614924 4.276826 10.450005 3.541554 4.205746 2.164537 4.276943 1.107580 2.169168 3.480720 5.573466 6.167071 5.556089 6.978240 8.333568 7.572866 9.018740 6.610909 8.326919 7.907574 10.795268 11.283671 4.323852 3.862840 4.154107 5.277432 2.484850 2.445161 1.773870 0.000000 4.597214 5.846568 2.426887 10.392346 4.279672 4.085645 3.528730 3.449486 2.190954 1.102898 2.114031 4.547175 4.737644 3.807999 6.598398 8.011204 6.121208 8.997936 4.709450 6.671499 6.071613 10.793657 11.398556 5.286837 4.581778 3.958401 5.144695 3.731340 4.328405 2.621253 2.379270 0.000000 5.883300 5.231648 3.176622 9.709910 3.353333 2.942056 2.736652 2.874241 2.181534 1.110207 2.166297 4.186564 4.840376 4.373814 6.095167 7.334294 6.244827 8.390983 5.563850 7.081163 6.795050 9.884816 10.810015 4.177702 4.039958 2.442769 3.974207 2.526750 3.749612 3.086922 2.605246 1.784769 0.000000 6.806529 2.128751 4.965917 4.151604 4.685831 4.232508 5.980502 3.678627 6.117350 5.988985 4.712058 2.676477 3.080654 4.284510 1.109534 2.195182 3.086256 2.857640 5.169096 4.239695 5.165334 5.084679 5.063558 5.137366 4.023521 5.257290 3.848791 6.725461 6.515102 5.678531 7.205039 6.718757 6.505840 0.000000 7.538609 2.128523 5.086626 4.209341 3.220309 3.019349 4.674773 3.117863 5.201054 5.330992 4.365231 2.739404 3.814579 4.862458 1.110504 2.194886 4.345508 2.776414 6.057823 5.639805 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6.839964 5.871116 5.881662 4.873103 7.862443 8.128042 6.851379 8.171301 6.892183 6.793234 2.690694 4.036013 3.141639 4.246230 0.000000 9.968294 4.139149 7.686273 2.165533 5.251808 5.286408 6.737000 5.684538 7.546018 7.863852 6.977900 5.188227 6.132581 7.329035 2.838598 2.189176 6.241129 1.124292 8.392891 7.462419 8.462784 2.762937 2.807315 4.988875 4.709232 6.218983 4.503759 7.348566 6.939808 7.263683 8.563244 8.825765 8.141332 3.312351 2.620181 3.095676 2.501828 5.579701 0.000000 9.301549 4.099871 7.474722 2.095996 6.085981 5.958778 7.517914 5.898289 8.010779 8.178542 7.067666 5.067853 5.619116 6.846984 2.694740 2.173895 5.392947 1.108447 7.669960 6.421731 7.501298 3.399766 2.573603 6.117390 5.369277 6.978020 5.291940 8.252715 7.799243 7.554309 9.065292 9.011045 8.618692 2.564035 2.967650 2.570355 3.097920 4.692861 1.791798 0.000000 4.951320 4.935583 5.341144 7.755785 8.198695 7.224806 9.049714 5.907767 8.479333 7.604747 6.128736 4.680447 3.444457 3.959603 5.393488 6.037704 2.167563 7.011878 3.425288 1.094972 2.180935 8.647479 8.682482 8.982752 7.778993 7.852239 7.149671 9.641099 9.852452 8.076708 9.405195 7.765567 8.147106 4.730499 6.286399 5.420049 6.732269 2.519519 7.820506 6.615015 0.000000 2.885654 6.196746 4.603868 9.795385 8.525668 7.678657 8.972571 6.178100 8.014960 7.035287 5.793775 5.369454 3.931335 3.462161 6.802184 7.825474 3.443551 8.817735 2.159384 2.195562 1.093884 10.695240 10.694851 9.496616 8.151507 8.171803 7.958051 9.557849 9.768276 7.582152 8.733620 6.835695 7.697046 6.132307 7.434918 7.445883 8.463555 4.359405 9.435357 8.371667 2.513049 0.000000 11.171439 4.744133 8.976595 2.130716 7.020783 6.448559 8.557273 6.869314 9.404957 9.313681 8.301542 6.146591 7.036891 8.435359 4.192726 2.718567 6.830404 2.749794 9.433950 8.042824 9.279650 1.102754 3.400909 6.682708 6.869173 7.066485 5.381537 8.861652 9.013955 9.377375 10.456589 10.292280 9.309543 4.897176 4.576328 2.827773 2.246342 5.874615 3.139065 3.757908 8.181418 10.223332 0.000000 12.036864 5.654191 9.677892 2.176721 7.006903 6.824445 8.510666 7.464063 9.526349 9.725409 8.880062 6.953491 7.969968 9.289071 4.774481 3.492898 7.933051 2.792033 10.369881 9.179467 10.335643 1.121072 2.810701 6.477538 6.773973 7.502836 5.815511 8.866782 8.752655 9.448502 10.522466 10.753537 9.764016 5.453964 4.784742 3.999587 3.138607 7.068508 2.610822 3.765945 9.396086 11.305582 1.801254 0.000000 12.585908 6.316500 10.506923 2.116310 8.433191 8.042065 9.970998 8.457644 10.854636 10.887067 9.872273 7.699245 8.501296 9.908672 5.523377 4.031054 8.165702 3.416184 10.830587 9.280123 10.569407 1.104320 2.639875 8.028204 8.160981 8.721048 7.002410 10.341919 10.304720 10.734069 11.898146 11.864717 10.947732 6.030954 5.851754 4.052835 3.858717 7.170015 3.770344 4.204160 9.290306 11.454800 1.781560 1.800522 0.000000 11.421278 6.283241 9.765116 2.122936 8.203274 8.160794 9.638790 8.198411 10.227564 10.474216 9.382868 7.343456 7.820430 9.069745 4.956493 4.047108 7.389956 2.674454 9.776521 8.266583 9.434935 3.399354 1.104802 8.072182 7.489372 9.143868 7.408916 10.357201 9.805056 9.743679 11.255923 11.314569 10.896336 4.818722 5.208709 4.145474 4.736717 6.580327 3.155873 2.315314 8.233305 10.200528 4.229986 3.825454 3.639928 0.000000 12.705988 7.037004 10.903130 2.121186 9.050144 8.900324 10.549405 9.115597 11.296380 11.487581 10.418146 8.274671 8.874971 10.218267 5.879326 4.622824 8.420453 3.401781 10.992034 9.368526 10.629143 2.672000 1.104646 8.759835 8.498304 9.773315 8.001996 11.134573 10.746945 10.945833 12.334781 12.397109 11.766337 5.999232 6.165850 4.635994 4.980444 7.488392 3.818005 3.581833 9.286246 11.421967 3.646604 3.149706 2.386478 1.787024 0.000000 12.252090 6.598411 10.224503 2.182003 7.861020 7.977341 9.298653 8.345472 10.134007 10.527839 9.615144 7.722069 8.483835 9.728513 5.283568 4.281875 8.298098 2.799800 10.632819 9.354112 10.479875 2.792320 1.120536 7.493673 7.263042 8.885363 7.160807 9.922687 9.361702 9.765939 11.118525 11.466830 10.833558 5.473310 5.254143 4.707501 4.617227 7.499122 2.696190 2.992206 9.465830 11.345197 3.827632 2.696356 3.069176 1.800375 1.798956 0.000000 C19H25ClN2O 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 0 307.6690999999998 AuxInfo=1/0/N:22,23,7,5,9,20,16,6,17,21,10,18,15,8,13,19,11,14,12,1,3,4,2/E:(1,2)/CRV:6.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:48ClON2NCCCC3CCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s9;s3s8s10;s2s8;s12;s3s13;s2;s15;s13;s4s16;s1s14;s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s15;s15;s16;s16;s17;s18;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2977141 0.1229211 0.0917270 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= 18528 NPrTT= 92363 LenC2= 15451 LenP2D= 47314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.11D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 271 271 271 271 271 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1382.06534554726 -1382.16051687455 -0.095171327285 -1382.42070538507 -0.260188510525 -1382.43460835031 -0.013902965234 -1382.45821503171 -0.023606681408 -1382.45931972659 -0.001104694876 -1382.45954215460 -0.000222428009 -1382.45957540987 -0.000033255276 -1382.45972762941 -0.000152219531 -1382.45973297656 -0.000005347155 -1382.45973172946 0.000001247105 -1382.45973341635 -0.000001686891 -1382.45973346013 -0.000000043786 -1382.45973346150 -0.000000001363 -1382.45973346182 -0.000000000321 -1382.45973346190 -0.000000000083 -1382.45973346187 0.000000000028 -1382.45973346 17 1.376427368365e+03 -7.265460626080e+03 2.492715638873e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271414 IEndB= 271414 NGot= 402653184 MDV= 402481643 LenX= 402481643 LenY= 402398258 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652412 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= 720000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 6.12D+02 1.57D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.98D+02 3.47D+00. 144 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 9.41D-01 1.74D-01. 144 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 7.32D-04 2.10D-03. 77 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 6.15D-08 2.65D-05. 6 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 6.55D-12 1.96D-07. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 2.41D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.40D-15 Solved reduced A of dimension 661 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.632 -7.613 290.715 16.018 -3.931 146.963 482.079 1.033 543.385 51.622 -17.907 253.771 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7708.300S 2017-04-26T05:15:04.000+02:00 -100.69139 -18.78487 -13.99391 -13.99273 -9.97158 -9.96253 -9.95942 -9.95019 -9.94619 -9.92851 -9.92798 -9.92272 -9.91918 -9.91805 -9.91362 -9.91358 -9.91245 -9.90418 -9.90152 -9.90131 -9.89608 -9.89568 -9.89395 -9.17028 -6.99625 -6.98255 -6.98151 -0.96184 -0.86966 -0.83972 -0.79710 -0.76127 -0.75175 -0.72912 -0.70744 -0.69450 -0.68703 -0.65870 -0.63930 -0.63591 -0.61894 -0.59160 -0.56701 -0.55633 -0.54262 -0.52709 -0.51903 -0.50731 -0.48745 -0.46868 -0.45526 -0.44091 -0.43159 -0.42615 -0.41971 -0.40970 -0.40824 -0.40193 -0.39615 -0.39145 -0.38515 -0.38477 -0.37105 -0.36651 -0.35924 -0.35729 -0.34798 -0.34677 -0.33838 -0.32936 -0.32757 -0.32524 -0.32368 -0.31552 -0.31038 -0.30389 -0.29874 -0.29710 -0.28749 -0.28546 -0.28180 -0.27805 -0.25538 -0.24385 -0.23089 -0.22485 -0.20176 -0.19950 -0.16473 -0.08373 -0.05372 -0.01873 -0.00314 0.02740 0.04636 0.06338 0.06829 0.08842 0.09258 0.09641 0.10276 0.10588 0.11015 0.11433 0.11915 0.12347 0.12446 0.12777 0.13210 0.13767 0.13954 0.14311 0.14620 0.14763 0.15551 0.15766 0.15982 0.16891 0.17151 0.17188 0.17993 0.18764 0.19299 0.19349 0.19691 0.19802 0.20380 0.20840 0.21607 0.22140 0.22364 0.22906 0.23420 0.23766 0.24103 0.24934 0.25227 0.25478 0.26071 0.26861 0.27135 0.27547 0.27724 0.28612 0.29096 0.29700 0.29938 0.30717 0.31377 0.31772 0.32127 0.32351 0.33538 0.33599 0.34061 0.34712 0.35387 0.36218 0.36401 0.36883 0.37052 0.37170 0.37513 0.38250 0.38296 0.38597 0.39679 0.39828 0.40903 0.41297 0.41675 0.42201 0.42681 0.42996 0.43254 0.44419 0.45039 0.45916 0.46915 0.48263 0.48414 0.50410 0.50793 0.50967 0.51864 0.53967 0.55404 0.55636 0.57257 0.57665 0.57962 0.59918 0.60497 0.61482 0.61726 0.63400 0.65713 0.67144 0.67622 0.69499 0.69571 0.71314 0.72440 0.73351 0.75481 0.77633 0.79914 0.80678 0.84193 0.84612 0.85867 0.88186 0.89713 0.90392 0.91251 0.92637 0.93555 0.94623 0.95578 0.96656 0.97506 0.98371 0.98476 0.98879 1.00988 1.01982 1.02624 1.03184 1.03936 1.05199 1.06664 1.07029 1.09064 1.11082 1.11633 1.12029 1.12251 1.13403 1.14642 1.14923 1.15451 1.15989 1.16530 1.18754 1.19675 1.20519 1.22797 1.23901 1.25786 1.25944 1.27143 1.29109 1.30836 1.32718 1.41644 1.42480 1.45122 1.46395 1.51029 1.52818 1.77396 5.89060 5.92511 5.93149 8.86860 22.29877 22.48033 22.48786 22.51829 22.54547 22.55484 22.58689 22.59087 22.60442 22.60969 22.62458 22.65654 22.66381 22.68075 22.68286 22.69202 22.69884 22.77109 22.80384 31.52428 31.57441 41.56722 217.77528 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 Cl O N N 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 -0.029800 -0.290380 0.007288 -0.078320 -0.389715 -0.564204 -0.386717 0.232588 -0.395206 -0.504047 -0.022204 0.133867 0.277394 0.016110 -0.295666 -0.410003 -0.374470 -0.329852 -0.251426 -0.249491 -0.259608 -0.626286 -0.614297 0.205728 0.198233 0.211081 0.242457 0.187880 0.205526 0.213363 0.209159 0.245934 0.198180 0.214556 0.207717 0.229050 0.223329 0.262138 0.173138 0.206376 0.232742 0.255574 0.238962 0.184741 0.221954 0.225322 0.224369 0.186937 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 Cl O N N C C C C C C C C C C C C C C C C C C C -0.029800 -0.290380 0.007288 -0.078320 0.014246 -0.110666 0.006689 0.232588 0.027316 -0.059934 -0.022204 0.133867 0.277394 0.016110 0.126606 0.042376 -0.112332 0.049662 -0.251426 -0.016749 -0.004034 0.019370 0.022331 0.00000 -1.95904948e+00 7.47397609e-01 3.84649702e-01 2.86632266e+02 -7.61297948e+00 2.90714996e+02 1.60181981e+01 -3.93075785e+00 1.46963123e+02 -0.0017 -0.0005 0.0008 5.0057 5.6907 10.2461 14.4525 30.8694 37.9357 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3479 30.6596 37.7732 52.7323 63.2860 71.7009 89.6456 94.2854 126.1190 134.4195 149.5357 167.4155 188.0560 201.7253 224.8679 241.8832 249.6653 261.4326 283.5873 301.1489 323.8407 329.3831 335.0291 354.4042 357.8569 386.8711 397.8130 429.6529 469.8547 476.3994 482.8557 488.3831 544.0438 555.8410 582.3982 583.5471 643.4709 684.6981 713.5183 734.2116 770.8872 777.8516 780.2913 803.5279 823.9816 827.8964 832.3822 857.3046 872.9974 876.9411 898.4157 908.8413 938.4055 952.8172 961.0723 980.1243 1024.8830 1034.4969 1037.4128 1043.1923 1062.4856 1068.4080 1071.7430 1082.1243 1093.5462 1098.1564 1110.5085 1121.5692 1132.1062 1141.4943 1165.6160 1172.7202 1190.7446 1202.3792 1217.0262 1220.5426 1250.8984 1252.4559 1261.2430 1267.1861 1271.4219 1287.1158 1298.4659 1309.8692 1317.0518 1324.7620 1338.7241 1342.2577 1354.1947 1364.3481 1369.2293 1377.6678 1389.3618 1416.2059 1420.3326 1436.3465 1444.2798 1459.6499 1461.0105 1462.0331 1462.9637 1463.5081 1469.3660 1472.6687 1475.7436 1477.5985 1480.0748 1481.7383 1487.4582 1495.2680 1538.5233 1578.7870 1610.0127 2812.9356 2842.5265 2858.9621 2952.1708 2957.3695 2967.1343 2968.7299 2971.4356 2978.5127 2998.0228 3006.7624 3009.9853 3017.2587 3019.4759 3027.2046 3033.0972 3039.4540 3055.1788 3072.3197 3075.9691 3078.7345 3090.5112 3141.8278 3161.7064 3174.0234 4.9578 4.0380 3.0519 3.6975 3.9159 3.5546 1.9707 3.5916 3.6845 2.6859 4.6347 3.9490 4.3841 3.0408 2.5940 1.1757 1.4172 2.4428 3.9226 5.6610 3.0992 2.4800 2.2715 3.5558 3.7453 4.4014 3.6084 2.6094 2.6192 3.9698 2.4903 3.5788 4.1192 3.6754 5.2022 4.4490 5.0722 5.8354 4.8163 3.8611 1.1565 1.6927 2.7636 4.0166 2.9157 1.7493 3.2299 2.7001 1.3714 2.3636 3.4530 1.4033 5.7989 1.8596 2.2834 1.3223 2.4390 1.7474 2.8855 2.5130 2.0064 2.6215 1.8720 2.4997 1.3785 1.5395 2.3006 2.4513 1.3841 1.5017 1.2942 1.4193 1.5706 1.3666 1.8074 1.7995 1.5712 1.7859 2.0987 1.2842 1.2314 1.3332 1.3455 2.4404 1.4470 1.5328 1.4119 1.9917 1.4609 2.1038 2.7306 1.4953 1.7667 6.4149 1.1461 2.8732 1.1664 1.1658 1.0923 1.0701 1.0982 1.0532 2.2529 1.2405 1.0862 1.1253 1.0506 1.0919 1.0689 1.1155 7.5349 8.6818 7.3319 1.0703 1.0576 1.0575 1.0559 1.0616 1.0648 1.0665 1.0646 1.0620 1.0835 1.1053 1.0625 1.0959 1.0719 1.1024 1.0716 1.1025 1.0938 1.0940 1.1042 1.1013 1.1004 1.0864 1.0926 1.0988 0.0006 0.0022 0.0026 0.0061 0.0092 0.0108 0.0093 0.0188 0.0345 0.0286 0.0611 0.0652 0.0913 0.0729 0.0773 0.0405 0.0520 0.0984 0.1859 0.3025 0.1915 0.1585 0.1502 0.2631 0.2826 0.3881 0.3365 0.2838 0.3407 0.5308 0.3421 0.5029 0.7183 0.6691 1.0396 0.8926 1.2374 1.6118 1.4447 1.2263 0.4049 0.6034 0.9914 1.5279 1.1664 0.7064 1.3185 1.1692 0.6158 1.0709 1.6421 0.6829 3.0087 0.9947 1.2426 0.7484 1.5094 1.1018 1.8296 1.6113 1.3345 1.7631 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