Gaussian 09 GINC-KIMIK2029 CBGUSER 000298970 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.23809999999986 0 1 AuxInfo=1/0/N:13,22,10,19,8,17,23,21,15,20,18,16,12,5,9,7,4,14,11,6,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3/rA:55NNCCCC3CCCCC3C3CC3C3C3CC3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s3;s4;s1s5;s4;s6;s6;s8;s11;s12;s11;s1;s14s15;s1;s14;s16;s17;s20s21;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s13;s13;s2;s2;s15;s16;s17;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4067.inp" -scrdir="/scratch/" chk=000298970.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298970 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 19 19 19 20 20 21 21 22 22 22 23 9 17 19 7 40 41 4 5 6 7 8 10 24 9 25 26 11 12 27 28 13 29 30 31 32 33 34 35 14 16 15 36 37 38 39 18 20 18 42 21 43 22 44 45 46 47 48 49 23 50 23 51 52 53 54 55 1.5016 1.5014 1.4925 1.4823 1.0185 1.0216 1.5706 1.5502 1.5417 1.5677 1.5451 1.5334 1.1223 1.5392 1.1083 1.1123 1.4498 1.38 1.1131 1.1166 1.5275 1.1092 1.1068 1.1125 1.1109 1.0943 1.0981 1.0972 1.4231 1.4329 1.4228 1.0911 1.0956 1.0964 1.096 1.4305 1.4327 1.3676 1.0892 1.3719 1.0974 1.5295 1.1141 1.1112 1.0881 1.1007 1.1001 1.1021 1.3708 1.0892 1.4229 1.0887 1.0947 1.0949 1.0987 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 9 9 17 7 7 40 4 4 4 5 5 6 3 3 3 8 8 10 3 3 3 9 9 25 3 3 11 2 2 2 3 3 27 4 4 4 13 13 29 1 1 1 5 5 31 4 4 4 33 33 34 6 6 14 6 6 15 8 8 8 37 37 38 11 11 18 12 12 18 11 11 21 1 1 1 22 22 44 14 14 15 1 1 1 47 47 48 14 14 23 16 16 23 17 17 17 52 52 53 20 20 21 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 19 19 40 41 41 5 6 7 6 7 7 8 10 24 10 24 24 9 25 26 25 26 26 11 12 12 3 27 28 27 28 28 13 29 30 29 30 30 5 31 32 31 32 32 33 34 35 34 35 35 14 16 16 15 36 36 37 38 39 38 39 39 18 20 20 18 42 42 21 43 43 22 44 45 44 45 45 15 46 46 47 48 49 48 49 49 23 50 50 23 51 51 52 53 54 53 54 54 21 55 55 111.0222 110.7726 111.4139 110.465 110.4616 106.4384 110.9517 107.0234 111.5401 110.2349 107.0206 110.1005 111.4903 114.3142 106.759 110.2355 107.1977 106.4063 113.3581 110.1276 110.7899 109.5115 108.731 103.8885 122.343 119.7461 117.9032 117.6291 107.1798 106.6402 109.9651 108.4512 106.3946 112.3718 109.761 110.1853 108.749 109.6315 105.9281 107.6473 110.3834 113.0893 109.1904 110.5369 105.962 112.5158 110.1686 112.47 106.8626 108.0641 106.4239 119.2828 123.9942 116.722 122.5577 121.72 115.7214 111.8681 111.5831 110.9511 107.5227 107.3832 107.3009 120.3529 120.3731 119.2735 120.2856 118.5356 121.1788 122.1924 118.659 119.147 110.3716 107.614 112.9075 108.9322 110.0084 106.8488 119.6041 119.0307 121.3645 109.4681 114.7667 108.7798 108.2317 107.0693 108.2516 120.8051 118.4074 120.7874 120.3709 120.7422 118.8868 110.9149 112.0961 110.8224 107.8195 107.8071 107.1891 119.5354 121.2986 119.166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 17 17 17 19 19 19 9 9 9 19 19 19 9 9 9 17 17 17 40 40 40 41 41 41 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 5 5 7 7 4 4 4 5 5 5 6 6 6 3 3 3 10 10 10 24 24 24 3 3 3 8 8 8 24 24 24 3 3 3 25 25 25 26 26 26 3 3 12 12 3 3 11 11 4 4 4 29 29 29 30 30 30 6 6 16 16 6 6 14 14 6 6 36 36 11 11 20 20 11 11 18 18 12 12 42 42 11 11 43 43 1 1 1 44 44 44 45 45 45 14 14 50 50 16 16 51 51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 9 9 9 9 9 9 17 17 17 17 17 17 19 19 19 19 19 19 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 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 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 5 31 32 5 31 32 22 44 45 22 44 45 47 48 49 47 48 49 3 27 28 3 27 28 8 10 24 8 10 24 8 10 24 9 25 26 9 25 26 9 25 26 11 12 11 12 11 12 2 27 28 2 27 28 2 27 28 13 29 30 13 29 30 13 29 30 33 34 35 33 34 35 33 34 35 1 31 32 1 31 32 1 31 32 14 16 14 16 15 36 15 36 37 38 39 37 38 39 37 38 39 18 20 18 20 21 43 21 43 18 42 18 42 15 46 15 46 23 50 23 50 14 46 14 46 23 51 23 51 52 53 54 52 53 54 52 53 54 21 55 21 55 20 55 20 55 -142.4466 -23.3562 95.1544 93.2134 -147.6963 -29.1857 166.0706 47.319 -70.3461 -69.9539 171.2945 53.6294 -54.7405 67.1658 -171.4222 -178.857 -56.9507 64.4613 -56.3293 179.2531 65.6282 61.1633 -63.2544 -176.8793 -173.2032 -47.3443 70.0263 66.4945 -167.6466 -50.276 -53.9867 71.8722 -170.7572 -165.9193 71.0044 -43.3635 -47.5434 -170.6197 75.0123 72.1854 -50.8909 -165.2589 66.9262 -112.0451 -53.8328 127.1959 -171.6792 9.3495 -64.9891 58.026 173.9883 56.536 179.5511 -64.4866 176.3511 -60.6339 55.3284 -161.4656 -40.3209 75.9591 70.4553 -168.4 -52.12 -44.9621 76.1826 -167.5374 51.0854 170.2152 -71.238 177.5981 -63.2722 55.2746 -66.4872 52.6425 171.1893 -171.6841 68.466 -47.7225 -48.2691 -168.119 75.6925 64.6264 -55.2235 -171.412 179.8335 -0.5578 -1.1771 178.4315 -179.6898 0.6676 1.2936 -178.3489 -61.2269 59.2813 178.8798 177.0501 -62.4418 57.1567 61.6604 -177.8314 -58.2329 0.2975 -179.9534 -179.3392 0.4099 -179.8728 0.5818 -0.255 -179.8003 -0.49 179.5384 179.1725 -0.7991 0.5231 -179.7663 -179.2287 0.4819 -0.3177 179.8061 179.4341 -0.4421 -0.449 179.8473 179.5218 -0.1818 -0.0055 -179.9149 179.5377 -0.3716 -166.744 72.6773 -47.0345 -48.7991 -169.3778 70.9103 68.0092 -52.5695 -172.2814 0.0459 -179.9292 179.9191 -0.056 0.1153 -179.9091 -179.9737 0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 314 330 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 55 55 55 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= 102054 LenC2= 18489 LenP2D= 57463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.45D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 314 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00221 0.00278 0.00310 0.00344 0.00348 0.00364 0.00418 0.00483 0.00490 0.00500 0.00819 0.01111 0.01427 0.01673 0.01701 0.01776 0.01836 0.01917 0.01946 0.01982 0.02010 0.02051 0.02114 0.02140 0.02151 0.02185 0.02276 0.02307 0.02986 0.03370 0.03477 0.03650 0.03919 0.03957 0.04570 0.04623 0.04789 0.04880 0.05147 0.05164 0.05274 0.05333 0.05382 0.05427 0.05446 0.05563 0.05572 0.05683 0.05718 0.06857 0.07183 0.07210 0.07505 0.08512 0.08727 0.09153 0.09363 0.10416 0.12193 0.12427 0.12792 0.12910 0.13186 0.15288 0.15447 0.15880 0.15971 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16030 0.16052 0.16057 0.16089 0.16214 0.16977 0.17559 0.18161 0.18611 0.19173 0.21396 0.21750 0.21924 0.22039 0.22115 0.22264 0.22693 0.23555 0.23673 0.24813 0.25058 0.25613 0.26820 0.28251 0.28304 0.28354 0.29248 0.29366 0.29548 0.29948 0.30856 0.31718 0.31998 0.32119 0.32199 0.32250 0.32393 0.32507 0.32547 0.32687 0.32716 0.32891 0.32946 0.33106 0.33322 0.33451 0.33547 0.33647 0.33816 0.33909 0.33925 0.34037 0.34110 0.34169 0.34185 0.34255 0.34275 0.34335 0.34705 0.34867 0.34904 0.34948 0.35005 0.35029 0.36745 0.37112 0.38564 0.39182 0.40349 0.40816 0.41323 0.41987 0.43700 0.44438 0.47121 0.48628 0.49190 0.50205 0.59961 RFO step: Lambda=-1.46202002D-07. 1 2 3 0.00180716 0.00000158 0.00000000 0.00000069 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 2.81280 2.81129 2.79266 2.77382 1.93028 1.92890 3.02829 2.97005 2.96043 3.00553 2.94100 2.93440 2.09220 2.92029 2.09207 2.08336 2.76703 2.65904 2.08541 2.09086 2.92020 2.09315 2.09717 2.08715 2.11722 2.08516 2.08932 2.08804 2.75501 2.72427 2.69746 2.06204 2.08861 2.09132 2.08943 2.70612 2.71269 2.62561 2.07048 2.63945 2.05904 2.91061 2.09058 2.12129 2.07198 2.08564 2.11886 2.08394 2.63325 2.07286 2.69739 2.07063 2.08925 2.08759 2.08726 2.06996 1.95584 1.95977 1.96114 2.03369 2.02427 1.97427 1.94415 1.87703 1.92548 1.94065 1.86053 1.91655 1.95763 2.02516 1.84634 1.93587 1.83807 1.84459 2.01010 1.87256 1.96177 1.91161 1.86777 1.83174 2.14938 2.09368 2.04007 2.07117 1.86166 1.86590 1.90691 1.88976 1.85749 1.98075 1.90052 1.92188 1.89540 1.89963 1.86175 1.95060 1.87969 1.94442 1.89846 1.92962 1.85738 1.96103 1.91496 1.96753 1.86727 1.87906 1.86900 2.08390 2.17329 2.02598 2.15477 2.09709 2.03133 1.95446 1.93372 1.93532 1.88213 1.87575 1.87948 2.10100 2.10086 2.08130 2.09696 2.08026 2.10596 2.13568 2.09445 2.05301 1.97835 1.86827 1.94622 1.89534 1.90731 1.86383 2.08958 2.07833 2.11528 1.92077 1.96824 1.92700 1.88560 1.87099 1.88811 2.11868 2.06232 2.10218 2.10824 2.08531 2.08963 1.91963 1.96304 1.92079 1.87393 1.89380 1.89078 2.07689 2.10755 2.09875 -2.71021 -0.62604 1.40461 1.34634 -2.85267 -0.82202 2.92324 0.83389 -1.19870 -1.13404 3.05979 1.02719 -0.94577 1.16101 -3.00775 3.11361 -1.06280 1.05162 -1.19746 2.92528 0.94349 1.19362 -0.96683 -2.94861 -2.91191 -0.66213 1.37635 1.24067 -2.79273 -0.75425 -0.84925 1.40053 -2.84418 -2.84455 1.30561 -0.69924 -0.75117 -2.88419 1.39414 1.33731 -0.79571 -2.80057 1.11062 -2.01938 -1.02215 2.13103 -3.07696 0.07622 -1.09472 1.04326 3.05947 1.01856 -3.12664 -1.11043 3.12259 -1.02262 0.99359 -2.82690 -0.71361 1.32198 1.16062 -3.00928 -0.97369 -0.82691 1.28638 -2.96122 0.81390 2.88878 -1.31317 3.07422 -1.13408 0.94715 -1.22555 0.84933 2.93056 -3.03471 1.17541 -0.85809 -0.92281 -2.99587 1.25381 1.05383 -1.01923 -3.05273 -3.11624 0.03215 0.01409 -3.12070 3.12071 -0.02009 -0.01000 3.13238 -1.11412 0.98798 3.07399 3.05291 -1.12818 0.95783 1.03248 3.13457 -1.06260 -0.00822 3.13981 3.12714 -0.00802 3.13829 0.00679 0.00330 -3.12821 -0.00069 -3.13976 3.14014 0.00107 -0.00266 -3.14099 3.13257 -0.00576 0.00537 -3.13955 -3.12986 0.00840 0.00721 -3.13771 -3.13693 0.00132 0.00432 -3.13631 3.13605 -0.00459 -3.00329 1.19217 -0.91774 -0.92947 -3.01719 1.15608 1.09755 -0.99017 -3.10008 0.00239 3.14051 -3.13579 0.00233 -0.00725 3.13780 3.13339 -0.00475 -0.00001 -0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00009 -0.00008 0.00003 -0.00001 0.00002 0.00004 -0.00001 -0.00001 0.00001 -0.00005 0.00003 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00000 0.00003 0.00002 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-0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00007 0.00002 0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00004 -0.00001 -0.00006 -0.00002 -0.00003 0.00008 -0.00001 -0.00002 0.00003 -0.00085 -0.00078 -0.00084 -0.00070 -0.00063 -0.00068 0.00036 0.00031 0.00032 0.00021 0.00017 0.00017 -0.00037 -0.00031 -0.00033 -0.00013 -0.00007 -0.00009 -0.00133 -0.00142 -0.00145 -0.00096 -0.00105 -0.00109 -0.00053 -0.00058 -0.00052 -0.00057 -0.00061 -0.00056 -0.00058 -0.00062 -0.00057 0.00227 0.00211 0.00195 0.00226 0.00210 0.00194 0.00213 0.00198 0.00182 0.00040 0.00031 0.00038 0.00029 0.00055 0.00046 -0.00050 -0.00030 -0.00032 -0.00047 -0.00027 -0.00029 -0.00053 -0.00033 -0.00035 0.00073 0.00067 0.00070 0.00064 0.00059 0.00061 0.00068 0.00063 0.00065 -0.00006 0.00002 -0.00011 0.00000 0.00008 -0.00005 -0.00007 0.00001 -0.00012 -0.00041 -0.00046 -0.00046 -0.00038 -0.00043 -0.00043 -0.00020 -0.00025 -0.00025 -0.00050 -0.00047 -0.00041 -0.00038 0.00026 0.00026 0.00018 0.00018 -0.00007 -0.00005 -0.00007 -0.00008 -0.00006 -0.00007 -0.00011 -0.00008 -0.00010 0.00029 0.00015 0.00027 0.00013 -0.00010 -0.00020 -0.00007 -0.00018 0.00020 -0.00001 0.00020 -0.00001 0.00008 -0.00004 0.00022 0.00010 -0.00009 -0.00005 -0.00023 -0.00019 -0.00032 -0.00020 -0.00012 0.00000 -0.00003 -0.00009 0.00007 0.00002 0.00036 0.00037 0.00031 0.00042 0.00042 0.00037 0.00039 0.00039 0.00034 -0.00002 0.00001 -0.00006 -0.00003 0.00008 0.00005 0.00014 0.00011 2.81287 2.81134 2.79271 2.77383 1.93026 1.92888 3.02846 2.96988 2.96048 3.00552 2.94103 2.93449 2.09221 2.92021 2.09208 2.08327 2.76705 2.65911 2.08539 2.09081 2.92025 2.09314 2.09716 2.08720 2.11721 2.08515 2.08932 2.08806 2.75509 2.72429 2.69746 2.06202 2.08861 2.09132 2.08944 2.70610 2.71270 2.62564 2.07048 2.63949 2.05901 2.91062 2.09060 2.12128 2.07199 2.08564 2.11888 2.08393 2.63328 2.07287 2.69739 2.07064 2.08926 2.08758 2.08727 2.06996 1.95567 1.95978 1.96113 2.03368 2.02442 1.97439 1.94416 1.87700 1.92564 1.94069 1.86040 1.91649 1.95770 2.02528 1.84628 1.93572 1.83806 1.84462 2.01000 1.87252 1.96177 1.91180 1.86760 1.83189 2.14939 2.09369 2.04005 2.07119 1.86182 1.86578 1.90687 1.88973 1.85750 1.98078 1.90055 1.92182 1.89533 1.89967 1.86179 1.95072 1.87966 1.94432 1.89847 1.92959 1.85739 1.96113 1.91498 1.96750 1.86727 1.87906 1.86890 2.08390 2.17333 2.02594 2.15478 2.09708 2.03132 1.95449 1.93372 1.93531 1.88213 1.87573 1.87947 2.10101 2.10087 2.08129 2.09697 2.08026 2.10596 2.13571 2.09449 2.05294 1.97837 1.86830 1.94620 1.89534 1.90728 1.86381 2.08957 2.07831 2.11529 1.92080 1.96825 1.92697 1.88562 1.87096 1.88811 2.11870 2.06231 2.10217 2.10824 2.08527 2.08967 1.91967 1.96303 1.92073 1.87392 1.89377 1.89086 2.07687 2.10753 2.09878 -2.71107 -0.62682 1.40377 1.34564 -2.85329 -0.82271 2.92360 0.83421 -1.19839 -1.13383 3.05996 1.02737 -0.94614 1.16070 -3.00808 3.11348 -1.06287 1.05153 -1.19878 2.92385 0.94204 1.19266 -0.96788 -2.94970 -2.91245 -0.66271 1.37583 1.24011 -2.79334 -0.75481 -0.84983 1.39991 -2.84474 -2.84229 1.30772 -0.69730 -0.74891 -2.88209 1.39608 1.33944 -0.79374 -2.79875 1.11102 -2.01907 -1.02176 2.13133 -3.07641 0.07668 -1.09522 1.04296 3.05915 1.01810 -3.12691 -1.11073 3.12206 -1.02295 0.99323 -2.82617 -0.71294 1.32268 1.16126 -3.00870 -0.97308 -0.82623 1.28700 -2.96056 0.81384 2.88880 -1.31328 3.07422 -1.13401 0.94710 -1.22562 0.84934 2.93045 -3.03512 1.17495 -0.85855 -0.92319 -2.99631 1.25338 1.05363 -1.01948 -3.05298 -3.11674 0.03167 0.01368 -3.12109 3.12097 -0.01983 -0.00983 3.13256 -1.11419 0.98792 3.07392 3.05283 -1.12824 0.95776 1.03237 3.13449 -1.06270 -0.00792 3.13996 3.12741 -0.00789 3.13820 0.00659 0.00322 -3.12838 -0.00049 -3.13977 3.14034 0.00106 -0.00258 -3.14103 3.13279 -0.00565 0.00529 -3.13960 -3.13009 0.00821 0.00689 -3.13792 -3.13705 0.00133 0.00429 -3.13640 3.13613 -0.00457 -3.00293 1.19253 -0.91743 -0.92905 -3.01677 1.15645 1.09795 -0.98978 -3.09974 0.00237 3.14052 -3.13586 0.00230 -0.00717 3.13785 3.13352 -0.00465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000015 0.006879 0.001807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.886210e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 19 19 19 20 20 21 21 22 22 22 23 9 17 19 7 40 41 4 5 6 7 8 10 24 9 25 26 11 12 27 28 13 29 30 31 32 33 34 35 14 16 15 36 37 38 39 18 20 18 42 21 43 22 44 45 46 47 48 49 23 50 23 51 52 53 54 55 1.4885 1.4877 1.4778 1.4678 1.0215 1.0207 1.6025 1.5717 1.5666 1.5905 1.5563 1.5528 1.1071 1.5454 1.1071 1.1025 1.4643 1.4071 1.1036 1.1064 1.5453 1.1076 1.1098 1.1045 1.1204 1.1034 1.1056 1.1049 1.4579 1.4416 1.4274 1.0912 1.1052 1.1067 1.1057 1.432 1.4355 1.3894 1.0957 1.3967 1.0896 1.5402 1.1063 1.1225 1.0964 1.1037 1.1213 1.1028 1.3935 1.0969 1.4274 1.0957 1.1056 1.1047 1.1045 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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 9 9 17 7 7 40 4 4 4 5 5 6 3 3 3 8 8 10 3 3 3 9 9 25 3 3 11 2 2 2 3 3 27 4 4 4 13 13 29 1 1 1 5 5 31 4 4 4 33 33 34 6 6 14 6 6 15 8 8 8 37 37 38 11 11 18 12 12 18 11 11 21 1 1 1 22 22 44 14 14 15 1 1 1 47 47 48 14 14 23 16 16 23 17 17 17 52 52 53 20 20 21 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 19 19 40 41 41 5 6 7 6 7 7 8 10 24 10 24 24 9 25 26 25 26 26 11 12 12 3 27 28 27 28 28 13 29 30 29 30 30 5 31 32 31 32 32 33 34 35 34 35 35 14 16 16 15 36 36 37 38 39 38 39 39 18 20 20 18 42 42 21 43 43 22 44 45 44 45 45 15 46 46 47 48 49 48 49 49 23 50 50 23 51 51 52 53 54 53 54 54 21 55 55 112.0614 112.2867 112.3651 116.5221 115.982 113.1172 111.3914 107.5459 110.3217 111.1909 106.6004 109.8101 112.164 116.0333 105.7875 110.917 105.3134 105.6873 115.1703 107.2896 112.4013 109.5269 107.0155 104.9508 123.1502 119.9592 116.8875 118.6696 106.665 106.9084 109.2581 108.2752 106.4263 113.4884 108.892 110.1158 108.5986 108.8409 106.6705 111.761 107.6981 111.407 108.7739 110.5592 106.4203 112.3587 109.7192 112.7314 106.9864 107.6625 107.086 119.3988 124.5201 116.08 123.4591 120.1544 116.3865 111.9821 110.794 110.8858 107.8382 107.4726 107.686 120.3786 120.3706 119.2498 120.1471 119.19 120.6628 122.3656 120.0032 117.6289 113.351 107.0437 111.5099 108.5948 109.2808 106.7894 119.7238 119.0793 121.1966 110.0519 112.7716 110.4089 108.0367 107.1997 108.1807 121.3914 118.1621 120.4462 120.7934 119.4795 119.7271 109.9869 112.474 110.0533 107.3683 108.5067 108.3337 118.9968 120.7535 120.2494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 17 17 17 19 19 19 9 9 9 19 19 19 9 9 9 17 17 17 40 40 40 41 41 41 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 5 5 7 7 4 4 4 5 5 5 6 6 6 3 3 3 10 10 10 24 24 24 3 3 3 8 8 8 24 24 24 3 3 3 25 25 25 26 26 26 3 3 12 12 3 3 11 11 4 4 4 29 29 29 30 30 30 6 6 16 16 6 6 14 14 6 6 36 36 11 11 20 20 11 11 18 18 12 12 42 42 11 11 43 43 1 1 1 44 44 44 45 45 45 14 14 50 50 16 16 51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 9 9 9 9 9 9 17 17 17 17 17 17 19 19 19 19 19 19 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 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 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 5 31 32 5 31 32 22 44 45 22 44 45 47 48 49 47 48 49 3 27 28 3 27 28 8 10 24 8 10 24 8 10 24 9 25 26 9 25 26 9 25 26 11 12 11 12 11 12 2 27 28 2 27 28 2 27 28 13 29 30 13 29 30 13 29 30 33 34 35 33 34 35 33 34 35 1 31 32 1 31 32 1 31 32 14 16 14 16 15 36 15 36 37 38 39 37 38 39 37 38 39 18 20 18 20 21 43 21 43 18 42 18 42 15 46 15 46 23 50 23 50 14 46 14 46 23 51 23 51 52 53 54 52 53 54 52 53 54 21 55 21 55 20 55 20 -155.2839 -35.8693 80.4781 77.1397 -163.4457 -47.0984 167.4895 47.7784 -68.6807 -64.9759 175.313 58.8539 -54.1886 66.521 -172.3315 178.3966 -60.8939 60.2536 -68.6093 167.606 54.0582 68.3895 -55.3953 -168.943 -166.8404 -37.9372 78.859 71.0854 -160.0115 -43.2153 -48.6587 80.2444 -162.9594 -162.981 74.8059 -40.0638 -43.039 -165.2521 79.8782 76.6221 -45.591 -160.4607 63.634 -115.7021 -58.5646 122.0993 -176.297 4.3669 -62.7227 59.7743 175.2946 58.3595 -179.1435 -63.6232 178.911 -58.592 56.9284 -161.9694 -40.887 75.7437 66.4985 -172.4192 -55.7884 -47.3784 73.7039 -169.6653 46.6333 165.5151 -75.239 176.1399 -64.9783 54.2676 -70.2188 48.6631 167.909 -173.8763 67.3461 -49.1647 -52.8734 -171.651 71.8383 60.3799 -58.3977 -174.9085 -178.5477 1.8418 0.8074 -178.8031 178.8037 -1.151 -0.573 179.4722 -63.8343 56.6068 176.1267 174.9188 -64.6402 54.8797 59.1567 179.5978 -60.8823 -0.4707 179.8978 179.172 -0.4595 179.811 0.3892 0.1888 -179.233 -0.0394 -179.8952 179.9169 0.0611 -0.1524 -179.9653 179.4832 -0.3298 0.3078 -179.8831 -179.3278 0.4813 0.4134 -179.7778 -179.733 0.0759 0.2478 -179.6975 179.6826 -0.2627 -172.076 68.3062 -52.5828 -53.2546 -172.8724 66.2386 62.8853 -56.7325 -177.6215 0.1369 179.9381 -179.6678 0.1334 -0.4153 179.7824 179.5298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23809999999986 AuxInfo=1/0/N:13,22,10,19,8,17,23,21,15,20,18,16,12,5,9,7,4,14,11,6,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3/rA:55NNCCCC3CCCCC3C3CC3C3C3CC3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s3;s4;s1s5;s4;s6;s6;s8;s11;s12;s11;s1;s14s15;s1;s14;s16;s17;s20s21;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s13;s13;s2;s2;s15;s16;s17;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2681780 0.2209097 0.1601639 -9.91016 -9.90959 -9.90853 -9.90706 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-0.00093 -0.00130 -0.00267 0.00126 -0.00067 -0.00044 -0.00012 0.00137 0.00188 0.00642 -0.00023 0.01396 0.00464 0.00142 0.00029 -0.00024 0.00007 -0.00120 0.00034 0.00009 -0.00009 0.00047 -0.00004 0.00008 -0.00007 0.00319 0.00033 0.00152 0.00050 0.00068 -0.00065 -0.00052 0.00029 -0.00006 -0.00010 -0.00025 0.00010 -0.00003 0.00157 -0.00305 0.00555 -0.00506 -0.00059 -0.00363 -0.00623 0.00050 -0.00754 0.01290 0.00051 0.00725 -0.00288 -0.00176 0.00225 0.00496 0.00474 -0.00768 0.00470 0.00815 -0.01797 -0.00093 -0.02810 0.01290 -0.05283 -0.02129 0.00445 -0.02068 -0.04722 0.04887 0.01003 -0.00269 0.01852 0.03313 0.04378 -0.06075 0.05103 0.01678 0.06812 0.02221 0.00345 0.01696 -0.00358 0.03340 -0.08135 0.09206 0.01201 0.03637 0.03488 0.04580 -0.04983 -0.07495 0.02756 -0.01965 0.00823 -0.01344 0.02482 -0.04182 -0.00318 0.00042 0.00149 0.00595 0.00007 0.00203 -0.00218 0.00077 -0.04162 0.00598 -0.14572 -0.16870 0.21270 -0.21814 0.01238 0.16421 0.10562 -0.04973 0.53116 -0.64042 -0.19588 -0.10250 -0.02667 -0.07104 0.01944 -0.09966 -0.07716 0.25650 0.00075 -0.00415 0.19179 0.13247 -0.13657 -0.15804 0.11813 0.06399 0.03912 0.07556 0.05290 0.06028 0.15374 0.07498 0.14976 -0.07527 -0.00778 -0.05837 -0.18422 -0.19179 -0.48018 -0.63408 0.63269 0.10806 0.31953 0.04037 -0.15144 0.12762 0.01337 -0.27077 -0.39287 -0.16760 -0.05978 -0.33351 -0.12431 0.24745 -0.25541 -0.37564 -0.08090 -0.38178 -0.11162 -0.71221 -0.40586 0.05830 0.34550 -0.84457 0.39480 0.26300 -0.47449 -1.49466 -0.45727 1.31174 0.61990 -0.13444 0.97326 -0.48124 1.52255 -0.36023 0.33894 -0.38352 -0.35445 0.16309 -0.20364 0.55406 0.29854 -0.50299 0.03993 0.33428 -0.17057 -0.25363 -1.02644 -0.53551 -0.87689 0.76589 0.35665 -0.24723 0.23049 0.86827 0.32069 -0.02698 -0.08620 -0.65377 -0.86116 -0.14105 0.68110 0.28026 0.71518 0.02830 0.13164 0.34919 -1.43527 1.08579 0.93539 1.15192 0.71058 -0.44877 -0.09115 -0.04963 -0.89887 0.97414 -0.13348 -1.33512 0.88968 0.30418 0.55730 0.49167 -0.27219 -0.21838 -0.37661 -0.27747 0.02298 -0.17985 -0.06764 -0.90571 -0.46726 0.93751 0.61705 0.55422 0.27645 0.16981 -0.23938 0.22214 -0.03267 0.03372 -0.09879 -0.20055 -0.56061 -0.12243 -0.15464 -0.09019 0.65576 -0.68222 -1.10754 -1.11288 -1.62445 0.66137 -1.36638 1.11179 0.93886 1.07063 -0.14424 0.01072 -0.51508 -1.04837 0.21134 -0.18003 0.06753 0.58283 0.32103 0.26008 -0.99952 0.48645 0.31373 -1.44805 1.30174 0.41649 0.21846 1.83643 -0.59514 0.80397 0.33845 0.13233 -0.07347 -0.08850 0.03167 0.02421 0.04881 0.01669 -0.06450 -0.02523 -0.01753 0.00078 -0.00116 -0.00565 -0.00025 -0.00125 0.00150 0.00702 -0.01031 -0.08257 0.06722 -0.04951 0.02213 -0.00578 0.01620 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -0.2322 -1.1433 -0.6719 1.3463 -140.8949 -141.3875 -139.7560 0.5078 -2.2591 -5.3085 -0.2154 -0.7080 0.9234 0.5078 -2.2591 -5.3085 -22.5711 -104.5782 10.6197 -52.2119 -31.2594 19.5740 -40.8141 -40.9309 -32.9480 -10.1870 -5072.6155 -4031.7014 -1530.7830 118.8291 79.5332 108.9563 -145.7558 36.0586 -35.3214 -1473.7080 -1142.6758 -968.6418 -48.0773 -38.0126 31.8319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23809999999986 AuxInfo=1/0/N:13,22,10,19,8,17,23,21,15,20,18,16,12,5,9,7,4,14,11,6,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3/rA:55NNCCCC3CCCCC3C3CC3C3C3CC3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s3;s4;s1s5;s4;s6;s6;s8;s11;s12;s11;s1;s14s15;s1;s14;s16;s17;s20s21;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s13;s13;s2;s2;s15;s16;s17;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2593926 0.2117304 0.1539392 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= 282 282 283 284 285 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 102054 LenC2= 18387 LenP2D= 56880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.62D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 282 282 283 283 285 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -927.118921325499 -927.299520529924 -0.180599204425 -927.591901710790 -0.292381180866 -927.592964104124 -0.001062393334 -927.597637490572 -0.004673386448 -927.597932739055 -0.000295248482 -927.597978898926 -0.000046159872 -927.597986053656 -0.000007154730 -927.598121648253 -0.000135594596 -927.598130747365 -0.000009099112 -927.598129450293 0.000001297072 -927.598131002585 -0.000001552292 -927.598131014390 -0.000000011805 -927.598131015409 -0.000000001019 -927.598131015672 -0.000000000263 -927.598131015647 0.000000000025 -927.598131016 16 9.233837984272e+02 -6.256698904469e+03 2.353846638890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281496 IEndB= 281496 NGot= 939524096 MDV= 939345971 LenX= 939345971 LenY= 939259094 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. -9.13668959e-02 -4.49826303e-01 -2.64339206e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001053017 -0.008976067 0.019023859 -0.005656543 -0.002670112 0.001894249 0.000431265 -0.001294551 -0.000494692 -0.004558383 -0.001600075 -0.003098465 0.000611074 -0.001554976 -0.004911426 0.006416884 0.003054931 -0.010472111 -0.000732740 0.003089444 0.012235720 -0.002113311 -0.003918436 0.003780355 0.000613610 -0.000854143 -0.011713442 -0.001609482 0.002605185 -0.006980588 0.005402876 0.009168871 -0.004447183 -0.005671500 -0.000154296 0.018616217 -0.003938964 0.003182785 0.000029158 -0.010210297 -0.014091365 0.008443287 0.002272862 0.011747223 0.011128103 0.008513275 0.018273891 -0.000144134 -0.005187228 0.003389798 -0.010610171 -0.003248787 -0.012178276 -0.008992750 -0.002488241 -0.001124542 -0.016871516 -0.003152706 0.001928116 0.014373813 -0.003547072 -0.012268969 -0.008962486 0.001847125 -0.001442589 -0.001588506 0.002475848 -0.004401988 -0.015993060 0.001189073 0.007654220 0.006158835 0.000405177 -0.001100776 0.002384473 0.008408053 0.003729414 0.007992494 0.005988220 -0.000506036 -0.002845587 -0.004276899 0.004111813 -0.003334721 0.000761181 0.000427004 -0.001571705 0.000788214 0.001902645 -0.000425604 0.004974182 0.003263843 -0.002152279 0.003203861 -0.000236323 0.001444852 0.005041621 -0.001597535 -0.002526482 -0.002624805 0.000970233 -0.003985686 -0.000526251 0.003713359 -0.001476054 0.001653568 0.000218631 -0.001167251 0.001225803 0.004370417 -0.004381226 -0.001124072 -0.006027752 -0.002324436 -0.005287266 0.002934999 0.002457063 0.012184520 -0.001554164 -0.000048558 -0.002440542 0.007759455 0.003172132 -0.001639809 -0.000479504 0.004223106 -0.006845450 -0.008488117 -0.000560385 0.003124537 0.004214481 0.000769696 0.000844620 0.000174092 0.004962773 -0.002852741 -0.004385857 0.001998680 -0.001207603 0.002456184 -0.000042126 0.000236111 -0.003534597 0.010355569 0.001564717 0.001050899 0.000167938 -0.002594016 -0.003487261 0.002502149 0.001676614 0.000882599 -0.004395274 0.001896574 -0.007048314 0.000578383 0.006045710 0.001792958 0.002542536 -0.003374726 0.001419268 -0.002834244 -0.001834727 -0.004510138 -0.001883291 0.019023859 0.005777122 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -927.613564854044 -927.613593257173 -0.000028403129 -927.613593155655 0.000000101518 -927.613593397755 -0.000000242100 -927.613593405558 -0.000000007803 -927.613593410263 -0.000000004705 -927.613593410435 -0.000000000172 -927.613593410511 -0.000000000075 -927.613593410537 -0.000000000026 -927.613593411 9 9.225453700813e+02 -6.196756260932e+03 2.324502033575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281496 IEndB= 281496 NGot= 939524096 MDV= 939345971 LenX= 939345971 LenY= 939259094 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.980053 -13.967456 -9.917023 -9.914507 -9.914386 -9.913876 -9.912832 -9.910749 -9.907126 -9.904954 -9.904344 -9.904256 -9.903973 -9.902598 -9.901880 -9.901094 -9.897977 -9.897259 -9.884924 -9.884244 -9.878934 -9.877218 -9.877143 -0.826578 -0.799466 -0.789448 -0.747357 -0.733197 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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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.15942 0.83089 0.83083 0.75686 0.89760 0.89257 1.21270 0.05217 0.03459 0.41177 1.15922 0.83121 0.82680 0.73766 0.94113 0.96948 1.18668 0.15049 0.24609 0.51263 1.17443 0.81376 0.71379 0.62200 0.84403 0.84211 0.85813 -0.03300 -0.05903 -0.06850 1.17437 0.81398 0.71861 0.62144 0.85822 0.88135 0.85501 0.03711 0.06313 0.03790 1.17429 0.81402 0.71886 0.68356 0.86343 0.89971 0.89437 0.13160 0.14264 0.17451 1.17443 0.81374 0.74714 0.48045 0.79110 0.85793 0.90967 0.12373 -0.10830 -0.13549 1.17434 0.81411 0.72385 0.69406 0.90564 0.82724 0.88858 0.21681 0.14961 0.15633 1.17429 0.81418 0.72158 0.64038 0.86527 0.90240 0.88655 0.07759 0.17361 0.14417 1.17434 0.81407 0.72651 0.67268 0.81160 0.92637 0.88722 0.04688 0.16590 0.17944 1.17424 0.81426 0.72120 0.71860 0.91377 0.89525 0.89743 0.21905 0.21001 0.22304 1.17435 0.81368 0.74518 0.52780 0.81197 0.87721 0.90753 0.10909 -0.06463 -0.03995 1.17435 0.81397 0.74877 0.58432 0.80352 0.89525 0.92503 0.20418 0.17185 0.08497 1.17425 0.81432 0.72254 0.70345 0.88799 0.91669 0.89721 0.18172 0.23324 0.19907 1.17436 0.81378 0.75359 0.46268 0.80544 0.88094 0.91731 0.05995 -0.16354 -0.09215 1.17439 0.81407 0.75059 0.54515 0.79941 0.88128 0.93334 0.18882 0.05077 0.15075 1.17435 0.81390 0.75303 0.53933 0.81116 0.90257 0.90732 0.21700 0.14368 0.08418 1.17437 0.81424 0.73377 0.60632 0.90415 0.80782 0.90542 0.11673 0.08261 0.15450 1.17437 0.81397 0.75087 0.58464 0.80896 0.89908 0.90951 0.23023 0.20815 0.10286 1.17428 0.81431 0.73277 0.70199 0.88527 0.86802 0.92469 0.16855 0.15394 0.21598 1.17438 0.81397 0.75190 0.56738 0.80578 0.88339 0.92318 0.23065 0.15608 0.13705 1.17439 0.81408 0.75149 0.54855 0.79928 0.87947 0.93144 0.18064 0.04851 0.17974 1.17425 0.81434 0.72527 0.68463 0.88854 0.91186 0.90632 0.16986 0.22334 0.20678 1.17440 0.81413 0.75288 0.54299 0.80039 0.88904 0.92045 0.18736 0.14262 0.02835 0.51991 0.26333 0.51650 0.29153 0.51763 0.26159 0.51977 0.25197 0.51717 0.26792 0.51493 0.25410 0.51637 0.28883 0.51669 0.24506 0.51327 0.29494 0.51419 0.24007 0.51209 0.26627 0.51469 0.28818 0.52098 0.22780 0.51268 0.27196 0.51020 0.27447 0.51105 0.27240 0.50389 0.23135 0.50459 0.22799 0.51687 0.25812 0.52073 0.25052 0.51721 0.26615 0.51136 0.32027 0.51616 0.24485 0.51598 0.27151 0.50796 0.30655 0.51496 0.25018 0.51642 0.24567 0.51672 0.25595 0.50970 0.27933 0.51281 0.27391 0.50844 0.26346 0.51616 0.25434 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.079400 -0.561399 0.292279 -0.061130 -0.496996 0.345609 -0.550560 -0.400013 -0.405017 -0.786850 0.137758 -0.406219 -0.730485 0.387645 -0.288560 -0.346534 -0.299923 -0.482629 -0.639804 -0.443770 -0.307594 -0.705190 -0.252620 0.216760 0.191964 0.220780 0.228260 0.214909 0.230972 0.194804 0.238252 0.191797 0.245736 0.221646 0.197126 0.251221 0.215364 0.215330 0.216556 0.264768 0.267421 0.225012 0.228752 0.216642 0.168372 0.238989 0.212515 0.185490 0.234853 0.237917 0.227337 0.210973 0.213280 0.228099 0.229504 0.00000 4.66626475e-02 -1.43890906e-01 -1.51703303e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1186 -0.3657 -0.3856 0.5445 -140.2740 -137.8089 -140.0449 3.4778 -1.2520 -4.2410 -0.8981 1.5671 -0.6690 3.4778 -1.2520 -4.2410 -15.0332 -76.2087 13.6649 -41.5196 -25.4004 19.5381 -39.8170 -40.6127 -24.0700 -7.2659 -5322.6967 -4050.3256 -1566.4447 134.2589 41.3969 159.4033 -105.6506 11.2514 -24.3978 -1491.7268 -1196.0016 -1001.6362 -35.6242 -24.8463 44.1192 0 -927.6135934 4.018E-9 2.028E-5 -0.6676959,1.1650637,-0.4973678,2.5856552,-0.9308423,-3.1530812 C01 [X(C21H32N2)] 0.0466626 -0.1438909 -0.1517033 @ 0.000034256 0.000005427 0.000037431 0.000026875 0.000030008 -0.000017853 0.000109773 -0.000041059 0.000001351 -0.000026607 -0.000003696 -0.000004403 -0.000050479 0.000061757 0.000038411 -0.000018161 -0.000006606 -0.000004014 -0.000012571 -0.000025673 0.000004057 0.000000819 0.000017480 -0.000008909 -0.000001404 0.000005082 -0.000042037 0.000004100 0.000003243 -0.000040620 0.000047911 0.000044024 -0.000018447 -0.000009439 -0.000006266 0.000042183 -0.000011747 -0.000005505 -0.000012261 -0.000026676 -0.000052874 0.000027877 0.000004329 0.000019770 -0.000011142 0.000002524 0.000015319 0.000015636 -0.000034210 0.000065996 -0.000005560 -0.000000389 -0.000002188 -0.000028840 -0.000036779 -0.000041152 -0.000012644 0.000003692 0.000013352 0.000009171 -0.000011127 -0.000038096 -0.000015938 0.000029894 -0.000004689 -0.000005832 0.000012790 0.000014138 -0.000027009 -0.000002276 0.000007265 0.000005063 0.000007790 0.000012036 0.000011629 0.000023488 0.000004450 0.000047429 0.000012483 -0.000010389 -0.000000292 -0.000006963 0.000011483 -0.000008283 -0.000012622 0.000000453 -0.000008468 -0.000008813 -0.000004357 -0.000008957 -0.000022345 -0.000023500 0.000000645 -0.000002659 -0.000010580 -0.000010845 -0.000007296 0.000016189 -0.000002527 0.000012363 0.000005961 -0.000000912 -0.000003543 -0.000002913 0.000003067 -0.000000325 -0.000004493 -0.000005809 -0.000006549 -0.000007308 0.000004710 0.000003804 0.000004920 0.000002442 0.000002118 0.000002587 -0.000004225 -0.000010330 -0.000010296 0.000015309 0.000005058 -0.000014740 0.000010992 -0.000010420 -0.000003917 -0.000004552 -0.000026430 -0.000021199 -0.000011029 0.000001540 -0.000017365 0.000006054 0.000004432 -0.000011797 0.000004312 0.000002888 -0.000003538 -0.000001178 0.000007586 0.000008520 0.000005705 0.000007698 0.000009058 0.000009964 -0.000001101 0.000003618 0.000005440 -0.000000852 -0.000005203 -0.000006922 0.000003159 0.000012114 -0.000002473 0.000000437 0.000001125 -0.000000664 -0.000007862 -0.000006872 0.000013713 -0.000003059 -0.000005561 0.000005897 0.000001226 -0.000003540 0.000004163 280.23809999999986 AuxInfo=1/0/N:13,22,10,19,8,17,23,21,15,20,18,16,12,5,9,7,4,14,11,6,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3/rA:55NNCCCC3CCCCC3C3CC3C3C3CC3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s3;s4;s1s5;s4;s6;s6;s8;s11;s12;s11;s1;s14s15;s1;s14;s16;s17;s20s21;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s13;s13;s2;s2;s15;s16;s17;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000298970 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H32N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.23809999999986 0 1 AuxInfo=1/0/N:13,22,10,19,8,17,23,21,15,20,18,16,12,5,9,7,4,14,11,6,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3/rA:55NNCCCC3CCCCC3C3CC3C3C3CC3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s3;s4;s1s5;s4;s6;s6;s8;s11;s12;s11;s1;s14s15;s1;s14;s16;s17;s20s21;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s13;s13;s2;s2;s15;s16;s17;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5027.inp" -scrdir="/scratch/" chk=000298970-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000298970 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000808 0.000135 0.121861 0.023336 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.948034e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2022.0952351028 294 680 294 86 86 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 55 55 55 1.00e+00 60 F C21H32N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23809999999986 AuxInfo=1/0/N:13,22,10,19,8,17,23,21,15,20,18,16,12,5,9,7,4,14,11,6,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3/rA:55NNCCCC3CCCCC3C3CC3C3C3CC3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s3;s4;s1s5;s4;s6;s6;s8;s11;s12;s11;s1;s14s15;s1;s14;s16;s17;s20s21;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s13;s13;s2;s2;s15;s16;s17;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2593926 0.2117304 0.1539392 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= 102054 LenC2= 18387 LenP2D= 56880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.62D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 283 283 285 286 286 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -927.149702634878 -927.324633711629 -0.174931076750 -927.605903527780 -0.281269816152 -927.607222578932 -0.001319051152 -927.612992110155 -0.005769531223 -927.613547207089 -0.000555096933 -927.613594220125 -0.000047013037 -927.613603549639 -0.000009329514 -927.613622867372 -0.000019317733 -927.613632014673 -0.000009147301 -927.613631133567 0.000000881105 -927.613632203036 -0.000001069469 -927.613632211337 -0.000000008301 -927.613632211970 -0.000000000633 -927.613632211993 -0.000000000023 -927.613632212075 -0.000000000082 -927.613632212 16 9.225452018096e+02 -6.196755998758e+03 2.324501929634e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281992 IEndB= 281992 NGot= 939524096 MDV= 939345475 LenX= 939345475 LenY= 939258598 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523248 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= 800000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 4.66D+02 1.06D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 5.97D+01 1.01D+00. 165 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 2.20D-01 3.84D-02. 165 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 4.09D-05 4.03D-04. 73 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 5.72D-09 7.03D-06. 3 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 5.40D-13 3.64D-08. 2 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 7.92D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 738 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.371 17.477 268.361 12.529 -12.969 239.038 315.897 55.853 481.231 45.212 -46.738 510.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11259.600S 2018-04-20T17:04:41.000+02:00 -13.98006 -13.96746 -9.91703 -9.91450 -9.91438 -9.91390 -9.91281 -9.91076 -9.90713 -9.90495 -9.90434 -9.90425 -9.90397 -9.90260 -9.90188 -9.90109 -9.89798 -9.89727 -9.88493 -9.88425 -9.87893 -9.87722 -9.87715 -0.82658 -0.79946 -0.78944 -0.74736 -0.73320 -0.70219 -0.68583 -0.66913 -0.66666 -0.65087 -0.64350 -0.62242 -0.60126 -0.57666 -0.56287 -0.55657 -0.54626 -0.53314 -0.51159 -0.50154 -0.48402 -0.45635 -0.45321 -0.44246 -0.44164 -0.42676 -0.41818 -0.40864 -0.40387 -0.39532 -0.38939 -0.37870 -0.37421 -0.37357 -0.36916 -0.36666 -0.35799 -0.35504 -0.35004 -0.34224 -0.34049 -0.33659 -0.32896 -0.32556 -0.32242 -0.31493 -0.31057 -0.30733 -0.30413 -0.29722 -0.29404 -0.28941 -0.28903 -0.28519 -0.27838 -0.26527 -0.26276 -0.25904 -0.24359 -0.21957 -0.19056 -0.16850 -0.15365 -0.06836 -0.04022 -0.00796 0.04457 0.04885 0.07512 0.08394 0.08549 0.09391 0.09537 0.10320 0.10795 0.11213 0.11589 0.11794 0.12029 0.12268 0.12625 0.13093 0.13380 0.13590 0.13714 0.14341 0.14425 0.14970 0.15625 0.15793 0.16138 0.16300 0.16712 0.17099 0.17460 0.18199 0.18468 0.18747 0.19527 0.19566 0.19819 0.20033 0.20460 0.21031 0.21577 0.21899 0.22045 0.22384 0.23160 0.23323 0.23895 0.24280 0.24610 0.24837 0.25427 0.25530 0.26255 0.27042 0.27773 0.28136 0.28367 0.28763 0.29535 0.29732 0.30495 0.30896 0.31312 0.31936 0.32459 0.33602 0.33791 0.34093 0.34609 0.35230 0.35657 0.36058 0.36903 0.37112 0.37712 0.38048 0.38293 0.38353 0.39064 0.39712 0.40499 0.40547 0.41404 0.41735 0.42111 0.42537 0.42974 0.43227 0.44034 0.44543 0.45538 0.46173 0.46359 0.46869 0.47297 0.48582 0.49158 0.49569 0.49774 0.51028 0.52402 0.52895 0.53342 0.53831 0.55418 0.56716 0.58236 0.58883 0.59554 0.60969 0.61261 0.62259 0.63297 0.64314 0.65167 0.66086 0.67068 0.68856 0.70832 0.71496 0.73484 0.76123 0.76436 0.78156 0.79401 0.81780 0.84436 0.86486 0.87389 0.88624 0.89759 0.91742 0.92556 0.93015 0.95206 0.96479 0.96995 0.98082 0.98320 0.99168 0.99965 1.00910 1.01635 1.02180 1.03343 1.04143 1.04933 1.05595 1.06711 1.07433 1.07986 1.08691 1.09260 1.10502 1.13028 1.13834 1.14436 1.14963 1.16548 1.16769 1.17300 1.18249 1.19106 1.20842 1.21869 1.23054 1.24991 1.26779 1.27428 1.27804 1.29740 1.31133 1.32781 1.33321 1.34178 1.38697 1.39835 1.42324 1.46116 1.49279 1.50396 1.54312 1.56808 1.63285 22.32087 22.48053 22.51849 22.54495 22.57686 22.59106 22.60029 22.61104 22.63157 22.63513 22.64432 22.65037 22.67742 22.69186 22.70356 22.71061 22.73577 22.75634 22.76740 22.78611 22.80751 31.51837 31.55478 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.079457 -0.561517 0.291188 -0.060539 -0.496654 0.345004 -0.549961 -0.400337 -0.405125 -0.786379 0.137843 -0.405850 -0.730552 0.387892 -0.288561 -0.346409 -0.299866 -0.482743 -0.639905 -0.443870 -0.307572 -0.705212 -0.252613 0.216811 0.192007 0.220824 0.228113 0.214880 0.231026 0.194759 0.238291 0.191829 0.245664 0.221521 0.196999 0.251205 0.215372 0.215342 0.216578 0.264770 0.267406 0.224998 0.228663 0.216615 0.168401 0.239016 0.212549 0.185503 0.234888 0.237949 0.227329 0.210974 0.213294 0.228117 0.229504 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 N N C C C C C C C C C C C C C C C C C C C C C -0.079457 -0.029340 0.291188 0.156272 -0.083823 0.345004 -0.106968 0.025447 0.024995 -0.122194 0.137843 -0.154644 -0.083261 0.387892 -0.063564 -0.117746 0.085150 -0.243727 -0.006966 -0.205922 -0.080243 -0.052828 -0.023108 0.00000 -7.37697656e-02 1.37089569e-01 -1.47085488e-01 2.18370517e+02 1.74770531e+01 2.68360836e+02 1.25294285e+01 -1.29688110e+01 2.39038425e+02 -39.0770 -8.8490 -0.0007 0.0005 0.0006 4.8852 9.6149 19.2155 35.6052 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -37.0957 17.7971 35.5266 42.8725 48.2745 53.7150 73.7526 86.7704 110.2141 121.8311 132.2621 155.0888 168.9895 186.9159 196.7465 201.4351 217.8420 233.9905 248.2070 253.2347 257.3495 282.8604 296.5246 313.6817 335.2672 342.9075 349.3598 360.7959 398.2896 419.7786 424.6716 433.5134 459.7456 471.2409 479.6575 503.9271 514.6338 536.4287 544.8318 596.8379 634.0520 661.5340 706.2099 730.5576 743.6082 774.8305 777.4737 783.0704 786.2435 796.5653 804.8800 813.4562 828.4014 853.5411 874.4805 886.3022 912.8510 942.9418 952.7621 962.5209 964.6175 984.0225 985.1469 990.5512 996.3661 1024.4631 1037.0572 1042.1633 1049.3522 1058.1244 1061.9394 1080.3642 1096.1680 1097.5806 1103.6315 1119.9265 1128.7552 1145.0742 1150.8654 1156.7307 1170.3893 1176.1658 1180.8789 1195.1993 1216.3142 1227.0435 1239.8867 1253.0826 1263.3293 1269.7904 1287.8753 1291.4822 1311.6702 1318.4913 1330.9931 1343.6596 1348.1360 1351.6517 1362.2235 1365.3186 1379.5032 1385.8564 1391.2316 1396.9483 1397.0578 1405.3052 1430.6779 1438.6078 1452.8380 1457.5768 1462.4488 1465.6047 1470.2951 1472.5434 1474.8880 1475.2886 1479.3678 1485.1826 1487.9921 1489.6730 1492.1239 1497.9269 1517.2823 1581.8426 1603.7215 1628.2554 1639.3484 2829.5317 2840.1583 2856.6305 2958.9590 2973.0666 2984.0103 2984.9102 2996.4190 2998.3035 3000.3250 3016.8213 3021.9978 3034.9516 3039.2795 3059.7868 3064.7030 3066.7927 3068.4780 3073.2413 3077.9165 3084.6725 3086.9464 3090.2130 3118.3756 3121.6004 3132.7254 3145.6087 3156.5686 3178.7432 3202.1435 3493.9413 3624.8523 1.5510 3.0519 3.3086 3.5461 3.5417 2.5537 2.8157 2.5814 1.8213 2.0484 2.4382 2.2317 2.8685 3.1959 1.2027 1.9491 2.2422 1.7471 2.0084 2.1943 1.9630 2.6524 2.5155 2.8205 2.4983 2.1712 2.1204 2.3941 2.5334 2.3319 3.1423 3.1076 2.3401 3.1063 2.9664 2.0575 6.5479 2.5257 4.0700 3.1826 5.0837 3.1548 2.7765 2.7266 1.3042 1.6202 1.6049 3.6711 2.1043 1.6295 1.2714 1.8654 2.1439 1.6479 1.6770 2.4556 1.5019 1.9461 1.8307 1.5299 1.2880 1.4446 2.0784 1.4920 1.9150 2.3489 2.4110 2.2415 2.5285 2.4240 1.9970 2.5215 1.5327 2.2324 2.8409 1.8025 2.2085 1.8267 1.6439 2.2213 1.6761 1.2652 1.6058 1.8059 2.0332 2.1377 1.8324 1.5667 1.5171 1.3481 1.2062 1.3322 1.2566 1.2452 1.3025 1.3455 1.3949 1.5563 1.4976 1.2543 1.2366 1.2163 1.3121 2.4106 1.3695 2.9555 1.1636 2.3540 1.8328 1.0810 1.1347 1.0485 1.0633 1.0703 1.0625 1.0517 1.0750 1.0690 1.0896 1.0669 1.0597 1.0795 3.4094 6.4682 5.3601 6.2823 1.0943 1.0705 1.0618 1.0673 1.0616 1.0359 1.0372 1.0355 1.0655 1.0634 1.0788 1.0878 1.0983 1.0707 1.0845 1.1005 1.0977 1.0966 1.0993 1.0990 1.0988 1.0974 1.0997 1.0998 1.0867 1.0860 1.0904 1.0962 1.0986 1.0928 1.0912 1.0445 1.0986 0.0013 0.0006 0.0025 0.0038 0.0049 0.0043 0.0090 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6.2263 6.2352 6.3050 6.3909 6.4491 6.5055 6.5921 7.5123 8.5048 1.3443 0.1825 0.0683 0.1881 0.2988 0.2860 0.4061 0.3462 2.7225 1.5478 3.5718 1.2505 0.2668 4.1488 0.7448 8.8774 0.2046 2.4990 7.5117 0.8787 0.6730 3.3777 3.9950 0.8769 1.0404 4.8836 3.0431 9.0373 41.0554 23.9961 8.5930 12.0061 48.4945 5.5602 0.3534 205.3469 4.6049 71.6266 21.9403 3.0177 7.8212 2.9834 4.4254 12.1572 7.4043 4.8723 16.1273 5.7785 39.4328 53.9442 10.9407 34.1146 11.0196 1.0536 4.6050 1.8880 0.3036 11.9809 8.6381 7.9328 1.5741 1.9563 9.5873 0.8133 1.8856 5.3583 5.5771 22.0493 35.6411 16.1957 16.8893 5.6679 4.1060 6.3200 18.9514 3.6049 11.1539 5.5489 9.4160 6.4634 8.6797 3.5099 2.2001 5.9084 11.4235 3.7666 0.8546 3.1788 1.2808 0.8589 7.9232 0.8382 4.2749 11.5333 0.7642 14.6906 11.0831 0.7754 3.0388 2.2287 10.7025 14.4714 13.7006 3.1439 18.9467 10.9214 6.9428 6.8251 2.0620 3.2494 0.8852 8.3208 4.5211 3.3659 7.5731 8.5767 6.5438 15.0149 8.8697 25.8761 4.9144 6.1533 10.5221 7.6009 3.8847 0.2618 34.5017 68.0410 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