Gaussian 09 GINC-KIMIK2025 CBGUSER 000217107 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.2435999999998 0 1 AuxInfo=1/0/N:23,26,21,22,24,25,17,18,19,20,15,16,12,13,8,11,14,6,10,7,9,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,19.3,21.3,25.1,26.1/rA:49O1O1NNNCCCC3C3C3CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s1s4s6;s2s3s8;s7;s4;s4;s3;s5s12;s5s13;s11;s11;s14;s14;s17;s18;s21s22;s19;s20;s24s25;s6;s7;s8;s8;s12;s12;s13;s13;s15;s15;s16;s16;s5;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27383.inp" -scrdir="/scratch/" chk=000217107.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 000217107 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 16 16 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 9 10 7 10 14 9 12 13 15 16 39 7 8 9 27 11 28 10 29 30 17 18 15 31 32 16 33 34 19 20 35 36 37 38 21 40 22 41 24 42 25 43 23 44 23 45 46 26 47 26 48 49 1.2235 1.2105 1.4987 1.4133 1.4349 1.4027 1.4858 1.493 1.4952 1.496 1.0266 1.5659 1.5332 1.5287 1.1182 1.514 1.1311 1.5212 1.1111 1.1056 1.4042 1.4004 1.545 1.1073 1.1176 1.5422 1.1134 1.1153 1.4088 1.4091 1.1126 1.111 1.1116 1.1127 1.3963 1.0916 1.3985 1.0904 1.3947 1.0943 1.396 1.0876 1.3994 1.0889 1.3978 1.0891 1.0885 1.3986 1.09 1.3977 1.0898 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 9 9 12 15 15 16 7 7 7 8 8 9 3 3 3 6 6 11 6 6 6 10 10 29 1 1 4 2 2 3 7 7 17 4 4 4 15 15 31 4 4 4 16 16 33 3 3 19 5 5 5 12 12 35 5 5 5 13 13 37 11 11 21 11 11 22 14 14 24 14 14 25 17 17 23 18 18 23 21 21 22 19 19 26 20 20 26 24 24 25 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 10 14 14 12 13 13 16 39 39 8 9 27 9 27 27 6 11 28 11 28 28 10 29 30 29 30 30 4 6 6 3 8 8 17 18 18 15 31 32 31 32 32 16 33 34 33 34 34 19 20 20 12 35 36 35 36 36 13 37 38 37 38 38 21 40 40 22 41 41 24 42 42 25 43 43 23 44 44 23 45 45 22 46 46 26 47 47 26 48 48 25 49 49 112.3187 121.6025 125.9137 123.6622 117.8632 112.074 111.5041 109.2957 109.3143 105.8956 110.1916 108.9775 112.6982 110.0812 108.9169 104.8729 114.0142 108.1847 109.857 109.6518 110.0884 106.7062 112.5645 112.8141 109.0599 110.0994 105.5864 119.899 121.742 118.202 125.4959 125.7045 108.7995 117.8999 122.2732 119.8087 110.826 111.5305 107.4295 110.565 109.4689 106.8741 111.0983 107.636 109.5625 110.3618 110.3339 107.7509 119.9349 120.0942 119.9709 109.1018 107.5653 113.4162 109.4463 110.0597 107.1521 109.7846 113.3412 107.4878 109.7382 109.3141 107.0555 120.0111 120.0175 119.9714 119.9484 120.2162 119.8293 119.5444 120.6387 119.812 119.488 121.297 119.2148 120.1335 119.8765 119.9893 120.2218 119.7458 120.0318 119.8757 120.0368 120.0871 120.7366 119.35 119.9135 120.7461 119.3606 119.8932 119.5133 120.2339 120.2527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 14 14 14 7 7 14 14 7 7 10 10 12 12 13 13 9 9 9 13 13 13 9 9 9 12 12 12 16 16 16 39 39 39 15 15 15 39 39 39 8 8 8 9 9 9 27 27 27 7 7 7 9 9 9 27 27 27 7 7 8 8 27 27 3 3 6 6 28 28 6 6 29 29 30 30 7 7 18 18 7 7 17 17 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 3 3 20 20 3 3 19 19 11 11 40 40 11 11 41 41 14 14 42 42 14 14 43 43 17 17 44 44 18 18 45 45 19 19 47 47 20 20 48 48 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 7 7 7 7 7 7 10 10 10 10 14 14 14 14 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 6 11 28 6 11 28 2 8 2 8 19 20 19 20 1 6 1 6 15 31 32 15 31 32 16 33 34 16 33 34 12 35 36 12 35 36 13 37 38 13 37 38 3 11 28 3 11 28 3 11 28 10 29 30 10 29 30 10 29 30 1 4 1 4 1 4 17 18 17 18 17 18 2 3 2 3 2 3 21 40 21 40 22 41 22 41 5 35 36 5 35 36 5 35 36 5 37 38 5 37 38 5 37 38 24 42 24 42 25 43 25 43 23 44 23 44 23 45 23 45 26 47 26 47 26 48 26 48 22 46 22 46 21 46 21 46 25 49 25 49 24 49 24 49 6.145 126.3482 -110.8228 -178.2646 -58.0614 64.7676 -178.5924 1.2816 6.0453 -174.0807 168.0998 -11.9832 -16.9385 162.9786 -160.3096 24.1632 -10.6789 173.7939 95.2191 -28.4287 -145.2314 -55.9443 -179.5922 63.6051 -98.1284 140.9409 24.0379 54.8658 -66.065 177.0321 -59.1024 -177.7342 63.9594 179.9271 61.2953 -57.011 58.2674 -64.8342 177.0745 179.227 56.1254 -61.9659 -10.908 -133.8369 105.0496 -133.0636 104.0075 -17.1059 107.4808 -15.4481 -136.5615 11.8012 -107.7977 132.8318 132.3402 12.7413 -106.6291 -105.852 134.5491 15.1786 6.8745 -177.6852 -111.1691 64.2713 126.3668 -58.1928 151.1276 -30.4276 -91.5072 86.9376 29.3434 -152.2118 171.4916 -8.382 -66.6673 113.4591 48.7459 -131.1278 178.6204 -1.3632 0.1359 -179.8477 -178.7392 2.1633 -0.3233 -179.4207 57.1635 174.6132 -67.8789 -178.6362 -61.1865 56.3214 -61.155 56.2947 173.8025 -55.0658 70.1328 -172.7417 64.2472 -170.5542 -53.4288 -176.783 -51.5844 65.5411 -179.9831 0.8227 0.0998 -179.0944 179.814 -0.064 -0.269 179.853 0.0694 179.7868 -179.947 -0.2296 0.3067 -179.4191 179.4077 -0.3181 0.1514 -179.8233 179.3523 -0.6223 0.1906 -179.9153 -179.9288 -0.0347 -0.0871 179.6624 -179.8042 -0.0547 -0.1012 -179.8506 179.6238 -0.1256 -0.2306 179.9093 179.7439 -0.1162 0.0575 179.9175 -179.836 0.024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 104811 LenC2= 17608 LenP2D= 54648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.50D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00197 0.00496 0.00547 0.00600 0.00705 0.00721 0.00883 0.00975 0.01140 0.01353 0.01518 0.01791 0.01928 0.01980 0.02045 0.02064 0.02074 0.02097 0.02107 0.02108 0.02109 0.02112 0.02113 0.02114 0.02123 0.02129 0.02131 0.02137 0.02161 0.02310 0.02675 0.03466 0.03660 0.04051 0.04205 0.04560 0.04712 0.04907 0.05002 0.05232 0.05340 0.05372 0.05573 0.05855 0.06091 0.06265 0.06482 0.07299 0.08242 0.08422 0.08543 0.08595 0.08938 0.08971 0.09271 0.09613 0.11936 0.12151 0.12513 0.15546 0.15884 0.15968 0.15978 0.15997 0.15999 0.16000 0.16001 0.16004 0.16017 0.16023 0.16148 0.16242 0.19510 0.21874 0.21990 0.22001 0.22015 0.22603 0.23094 0.23321 0.23708 0.24128 0.24437 0.24963 0.25275 0.25672 0.26508 0.26728 0.27163 0.28509 0.28685 0.29336 0.30154 0.30698 0.30850 0.31060 0.31705 0.31843 0.32058 0.32187 0.32264 0.32306 0.32331 0.32395 0.32469 0.32490 0.32712 0.33008 0.33113 0.33894 0.34324 0.34618 0.34774 0.34805 0.34846 0.34917 0.34945 0.34995 0.35064 0.35204 0.39016 0.39620 0.41033 0.41458 0.41600 0.41760 0.42423 0.43966 0.44168 0.44961 0.45208 0.45368 0.45839 0.45931 0.46068 0.46432 0.48359 0.58206 0.75950 0.96145 RFO step: Lambda=-6.63335022D-08. 1 2 0.00089358 0.00000051 0.00000031 0.00000013 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 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 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0.00007 0.00024 0.00024 0.00027 0.00027 0.00032 0.00032 0.00004 -0.00009 -0.00002 -0.00015 0.00001 -0.00012 -0.00011 -0.00012 -0.00012 -0.00013 0.00009 0.00012 0.00010 0.00013 -0.00004 0.00004 -0.00009 -0.00007 0.00001 -0.00012 0.00002 0.00010 -0.00003 0.00023 0.00026 0.00010 0.00025 0.00028 0.00011 0.00020 0.00023 0.00006 -0.00006 -0.00011 -0.00005 -0.00009 0.00003 0.00005 0.00001 0.00003 0.00007 0.00006 0.00008 0.00007 -0.00002 -0.00004 -0.00005 -0.00007 0.00004 0.00004 0.00009 0.00009 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00004 0.00000 -0.00001 0.00003 2.41238 2.38287 2.82554 2.66022 2.71199 2.62060 2.79615 2.80517 2.79157 2.79717 1.94006 2.95660 2.92535 2.90907 2.08734 2.88637 2.09368 2.89584 2.09183 2.08249 2.67828 2.67722 2.92096 2.07809 2.09436 2.91445 2.09284 2.08098 2.68755 2.68617 2.08846 2.11409 2.11208 2.08775 2.67026 2.07276 2.66849 2.07144 2.66620 2.06148 2.66413 2.06518 2.67234 2.07101 2.67347 2.07098 2.07087 2.67116 2.07093 2.67045 2.07065 2.06991 1.96566 2.12134 2.17802 2.21400 2.08745 1.98174 1.96247 1.97477 1.97672 1.82197 1.93896 1.87294 1.98786 1.90650 1.92958 1.80458 2.00256 1.92374 1.93612 1.88164 1.90983 1.82541 1.94899 1.99937 1.88091 1.92725 1.87888 2.11957 2.10758 2.05590 2.21507 2.18139 1.88596 2.07463 2.12586 2.08096 1.92084 1.93413 1.89886 1.92346 1.89426 1.89143 1.91672 1.90182 1.87951 1.90642 1.94901 1.90972 2.11135 2.09161 2.08022 1.89834 1.90663 1.97319 1.90574 1.88995 1.88911 1.90440 1.97011 1.90420 1.89137 1.90475 1.88813 2.10136 2.08059 2.10118 2.10087 2.08716 2.09488 2.09144 2.08792 2.10357 2.09980 2.10458 2.07881 2.09737 2.09086 2.09494 2.09861 2.09085 2.09369 2.08719 2.09839 2.09758 2.11219 2.07605 2.09495 2.10514 2.08048 2.09757 2.07758 2.10352 2.10209 0.26111 2.37183 -1.74621 -3.07491 -0.96419 1.20095 3.12265 0.02155 0.18292 -2.91817 2.89894 -0.24627 -0.46155 2.67642 3.11897 -0.00445 -0.02241 3.13734 2.17204 0.04006 -2.03777 -0.96975 -3.10173 1.10363 -2.17599 2.01965 -0.05021 0.96578 -1.12177 3.09156 -1.04647 -3.12514 1.05343 2.96989 0.89122 -1.21340 1.04818 -1.05573 3.12778 -2.96918 1.21010 -0.88958 -0.42892 -2.58407 1.60832 -2.57876 1.54927 -0.54152 1.59327 -0.56188 -2.65267 0.44615 -1.58327 2.55836 2.56390 0.53447 -1.60708 -1.55247 2.70129 0.55973 0.35278 -2.80685 -1.69859 1.42497 2.43026 -0.72936 2.64566 -0.55974 -1.60072 1.47707 0.47316 -2.73224 2.88165 -0.29946 -1.32546 1.77662 0.72232 -2.45879 3.07889 -0.05125 -0.00057 -3.13071 -3.08174 0.08513 -0.00417 -3.12049 0.97337 3.05260 -1.17726 3.11166 -1.09230 0.96103 -1.10282 0.97640 3.02973 -0.96798 1.18353 -3.04725 1.11675 -3.01492 -0.96252 -3.05171 -0.90020 1.15221 3.13584 0.01827 -0.00216 -3.11972 -3.13761 0.00778 0.00042 -3.13737 0.00374 3.13961 3.13374 -0.01357 0.00578 -3.12657 3.12198 -0.01037 0.00340 -3.13922 3.12074 -0.02188 0.00013 -3.14077 3.13798 -0.00292 -0.00215 3.13243 -3.13801 -0.00343 -0.00259 -3.13717 3.12975 -0.00484 -0.00282 3.13834 3.13981 -0.00222 0.00105 -3.14011 -3.14125 0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000012 0.004473 0.000894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.324534e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 9 10 7 10 14 9 12 13 15 16 39 7 8 9 27 11 28 10 29 30 17 18 15 31 32 16 33 34 19 20 35 36 37 38 21 40 22 41 24 42 25 43 23 44 23 45 46 26 47 26 48 49 1.2766 1.261 1.4952 1.4077 1.4351 1.3867 1.4797 1.4844 1.4773 1.4803 1.0267 1.5645 1.548 1.5394 1.1046 1.5274 1.1079 1.5324 1.107 1.102 1.4173 1.4167 1.5457 1.0997 1.1083 1.5423 1.1075 1.1012 1.4222 1.4214 1.1052 1.1187 1.1176 1.1048 1.413 1.0968 1.4121 1.0962 1.4109 1.0909 1.4098 1.0928 1.4141 1.0959 1.4147 1.0959 1.0959 1.4135 1.0959 1.4131 1.0957 1.0953 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 10 9 9 12 15 15 16 7 7 7 8 8 9 3 3 3 6 6 11 6 6 6 10 10 29 1 1 4 2 2 3 7 7 17 4 4 4 15 15 31 4 4 4 16 16 33 3 3 19 5 5 5 12 12 35 5 5 5 13 13 37 11 11 21 11 11 22 14 14 24 14 14 25 17 17 23 18 18 23 21 21 22 19 19 26 20 20 26 24 24 25 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 10 14 14 12 13 13 16 39 39 8 9 27 9 27 27 6 11 28 11 28 28 10 29 30 29 30 30 4 6 6 3 8 8 17 18 18 15 31 32 31 32 32 16 33 34 33 34 34 19 20 20 12 35 36 35 36 36 13 37 38 37 38 38 21 40 40 22 41 41 24 42 42 25 43 43 23 44 44 23 45 45 22 46 46 26 47 47 26 48 48 25 49 49 112.6226 121.5467 124.7885 126.857 119.598 113.545 112.4279 113.1339 113.2447 104.3903 111.0925 107.3055 113.9077 109.2346 110.553 103.3924 114.7444 110.223 110.9279 107.81 109.4241 104.5876 111.6707 114.5547 107.772 110.4228 107.6488 121.4377 120.751 117.8034 126.9164 124.9797 108.0607 118.8664 121.803 119.2311 110.0588 110.8191 108.7997 110.2032 108.5299 108.3694 109.8226 108.9662 107.6843 109.2254 111.6716 109.4229 120.9693 119.8402 119.1902 108.766 109.2369 113.0523 109.1939 108.2881 108.2421 109.1083 112.8768 109.0978 108.3745 109.1357 108.186 120.3981 119.2084 120.3902 120.3701 119.587 120.0271 119.83 119.631 120.5245 120.3078 120.5833 119.1086 120.171 119.797 120.0312 120.2417 119.7973 119.9589 119.5871 120.2294 120.1823 121.0186 118.949 120.0324 120.6153 119.2029 120.1818 119.0378 120.522 120.4402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 14 14 14 7 7 14 14 7 7 10 10 12 12 13 13 9 9 9 13 13 13 9 9 9 12 12 12 16 16 16 39 39 39 15 15 15 39 39 39 8 8 8 9 9 9 27 27 27 7 7 7 9 9 9 27 27 27 7 7 8 8 27 27 3 3 6 6 28 28 6 6 29 29 30 30 7 7 18 18 7 7 17 17 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 3 3 20 20 3 3 19 19 11 11 40 40 11 11 41 41 14 14 42 42 14 14 43 43 17 17 44 44 18 18 45 45 19 19 47 47 20 20 48 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 7 7 7 7 7 7 10 10 10 10 14 14 14 14 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 6 11 28 6 11 28 2 8 2 8 19 20 19 20 1 6 1 6 15 31 32 15 31 32 16 33 34 16 33 34 12 35 36 12 35 36 13 37 38 13 37 38 3 11 28 3 11 28 3 11 28 10 29 30 10 29 30 10 29 30 1 4 1 4 1 4 17 18 17 18 17 18 2 3 2 3 2 3 21 40 21 40 22 41 22 41 5 35 36 5 35 36 5 35 36 5 37 38 5 37 38 5 37 38 24 42 24 42 25 43 25 43 23 44 23 44 23 45 23 45 26 47 26 47 26 48 26 48 22 46 22 46 21 46 21 46 25 49 25 49 24 49 24 14.9722 135.9051 -100.0378 -176.1759 -55.243 68.8141 178.911 1.2239 10.485 -167.2021 166.0651 -14.1413 -26.486 153.3076 178.6583 -0.3213 -1.2644 179.756 124.5217 2.3693 -116.6826 -55.5515 -177.704 63.2441 -124.7366 115.6595 -2.9373 55.3308 -64.273 177.1302 -59.972 -179.0712 60.3436 170.1895 51.0903 -69.4949 60.0741 -60.4744 179.2229 -170.1444 69.3071 -50.9956 -24.5832 -148.0679 92.1421 -147.7722 88.7431 -31.0469 91.2769 -32.2078 -151.9978 25.5644 -90.718 146.5834 146.9061 30.6237 -92.0749 -88.9412 154.7764 32.0778 20.1991 -160.8139 -97.3405 81.6464 139.2196 -41.7935 151.5713 -32.0846 -91.7298 84.6143 27.0915 -156.5644 165.1039 -17.1529 -75.9419 101.8013 41.3857 -140.8712 176.4138 -2.9294 -0.0259 -179.3691 -176.5757 4.8707 -0.2446 -178.7982 55.7725 174.8986 -67.4468 178.289 -62.5849 55.0697 -63.1884 55.9377 173.5923 -55.4749 67.7959 -174.6002 63.9705 -172.7587 -55.1547 -174.8619 -51.5911 66.0128 179.6739 1.0534 -0.121 -178.7415 -179.7737 0.4429 0.0236 -179.7598 0.2102 179.8832 179.5456 -0.7814 0.3322 -179.137 178.8794 -0.5898 0.1922 -179.8665 178.8003 -1.2585 0.0054 -179.9526 179.792 -0.166 -0.1238 179.4759 -179.7961 -0.1963 -0.1462 -179.7462 179.3221 -0.2778 -0.1618 179.8154 179.8976 -0.1252 0.0622 -179.915 -179.9801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.076795 3.922288 2.166916 5.667132 5.600489 5.881513 3.433456 1.095737 2.180483 6.964102 4.772723 7.159199 7.866968 8.928503 10.218279 10.356243 9.146168 11.081219 9.768533 9.927871 11.304825 11.931895 5.376826 5.236428 5.013019 2.476036 6.231970 6.118198 6.572737 4.345132 0.000000 8.653695 6.271200 5.377192 10.081107 12.622150 7.680412 6.281327 7.662440 8.780097 6.294140 6.326240 10.636924 11.230384 3.942142 11.616753 12.156535 7.049419 6.177301 3.450660 3.445311 7.580523 6.771581 7.454719 2.184124 2.182918 1.095341 8.023203 6.360062 7.991774 8.447220 9.914094 11.298441 11.868844 10.919585 12.200672 11.113872 11.716113 13.075495 13.432576 7.451766 5.893899 4.352003 4.336966 8.319610 6.963540 8.111795 2.518277 2.518953 0.000000 0.3518692 0.1263917 0.1068306 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= 293 293 294 294 295 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 104811 LenC2= 17560 LenP2D= 54401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 8.10D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 292 292 295 295 295 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1126.80187815848 -1126.70263269691 0.099245461577 -1127.10489932236 -0.402266625455 -1127.16363856768 -0.058739245316 -1127.25622377134 -0.092585203667 -1127.26113831225 -0.004914540908 -1127.26159737575 -0.000459063498 -1127.26165674872 -0.000059372974 -1127.26166527008 -0.000008521357 -1127.26178788300 -0.000122612919 -1127.26179584664 -0.000007963641 -1127.26179001971 0.000005826927 -1127.26179726528 -0.000007245571 -1127.26179754712 -0.000000281835 -1127.26179755059 -0.000000003475 -1127.26179755068 -0.000000000088 -1127.26179755072 -0.000000000036 -1127.26179755075 -0.000000000030 -1127.26179755 18 1.122390781221e+03 -7.256554770102e+03 2.691060474430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 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. -1.48261992e+00 1.70127482e+00 -8.01931138e-02 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 8 8 7 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 0.016962895 -0.010827760 -0.067315849 0.030752765 -0.046240762 0.050706640 -0.010230500 0.006486450 -0.001660831 -0.000990865 0.012193734 0.001039186 0.011280473 0.000284413 -0.002179254 -0.001363727 0.007303143 0.002360285 0.006217825 -0.011915752 -0.006241886 -0.008957633 -0.006507623 0.006031933 -0.022734829 0.004569835 0.049476549 -0.021275023 0.042071973 -0.044329477 0.000677858 -0.009587682 -0.005943175 -0.001988503 -0.007114808 0.006174302 0.000455044 -0.010568586 -0.003720295 -0.017914823 -0.001482797 0.005754410 -0.010791697 -0.002247427 0.005910281 -0.009377110 -0.002853144 0.000472686 -0.003448655 -0.003032888 -0.005046311 0.002225769 -0.002652509 0.007450271 -0.001213951 -0.005140065 0.012815576 -0.004859926 0.001871682 -0.003105883 -0.003635210 0.006045635 -0.007684107 0.004073794 0.003536309 0.008232078 0.001497329 0.011009510 -0.001675564 0.007078531 -0.003087814 0.004405312 0.002413251 0.003543356 -0.009310928 0.010260808 -0.000441532 -0.002344278 0.004109784 -0.006478008 -0.003972001 -0.003320409 0.007150685 0.012683239 0.003065035 0.002162233 -0.000141671 0.002673502 -0.000974041 0.000171576 -0.001847256 -0.000646040 -0.004173004 0.002433271 0.006017252 -0.002521974 0.001223245 0.004962948 -0.000599071 -0.000424099 0.004413140 0.008665175 0.002420082 -0.002049570 -0.002323322 0.004296902 0.000730436 -0.002911852 0.003923238 0.000955698 0.000460706 0.003825720 -0.000635923 0.001849178 -0.005711324 0.001832952 0.001018414 -0.001222842 -0.002979457 -0.002010959 0.001454542 -0.002713493 0.002270036 -0.000502762 0.001533800 -0.003453092 -0.002762374 0.001423973 -0.001446763 -0.001395001 0.002567526 -0.003901855 0.002345610 0.002366814 0.003186104 0.001089761 0.004938830 -0.000497164 0.002408466 -0.001462560 0.002739749 0.000968636 0.001581181 -0.003698021 0.005834388 0.000086733 -0.001665100 0.067315849 0.012060807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1127.27813021717 -1127.27816803224 -0.000037815073 -1127.27816789180 0.000000140445 -1127.27816823577 -0.000000343973 -1127.27816825006 -0.000000014293 -1127.27816825473 -0.000000004667 -1127.27816825505 -0.000000000317 -1127.27816825509 -0.000000000043 -1127.27816825510 -0.000000000014 -1127.27816826 9 1.121631706723e+03 -7.224255169744e+03 2.675384727609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.739475 -18.736648 -14.045835 -14.042344 -13.996856 -10.006329 -10.003477 -9.953987 -9.949911 -9.946639 -9.939934 -9.934905 -9.934666 -9.934340 -9.919885 -9.919877 -9.909831 -9.909661 -9.909282 -9.907487 -9.906068 -9.901305 -9.900644 -9.899400 -9.897597 -9.894027 -0.953980 -0.950338 -0.878957 -0.874968 -0.826470 -0.783124 -0.773569 -0.741907 -0.712635 -0.703112 -0.677141 -0.674162 -0.669723 -0.656009 -0.641077 -0.603807 -0.586281 -0.567962 -0.552142 -0.551339 -0.542864 -0.524522 -0.506544 -0.497420 -0.482445 -0.472979 -0.455940 -0.445221 -0.436194 -0.432314 -0.425550 -0.419371 -0.416878 -0.411130 -0.400472 -0.399213 -0.392227 -0.388107 -0.379985 -0.377680 -0.374193 -0.371754 -0.367528 -0.363707 -0.356303 -0.348524 -0.348358 -0.332496 -0.331238 -0.323430 -0.319897 -0.317185 -0.315103 -0.311884 -0.305790 -0.301891 -0.297298 -0.295329 -0.256055 -0.229789 -0.226456 -0.218450 -0.216142 -0.211917 -0.201945 -0.189880 -0.184505 -0.049104 -0.044965 -0.042428 -0.032021 -0.027982 -0.004651 0.047676 0.058086 0.072160 0.074558 0.086796 0.089544 0.093135 0.094535 0.099446 0.106389 0.108515 0.115038 0.116571 0.119812 0.130269 0.132119 0.136735 0.137489 0.141179 0.142729 0.145457 0.149922 0.155131 0.158971 0.166008 0.167608 0.170176 0.174709 0.176169 0.181109 0.181586 0.188073 0.193263 0.196110 0.199319 0.205257 0.212402 0.214386 0.226295 0.228140 0.239250 0.240405 0.245711 0.252140 0.261993 0.265544 0.267651 0.272002 0.282739 0.286594 0.290429 0.294369 0.300902 0.302000 0.309614 0.319830 0.322402 0.325967 0.329590 0.334218 0.338783 0.339739 0.346003 0.348494 0.355311 0.358010 0.360262 0.361104 0.365039 0.370992 0.372417 0.378045 0.385403 0.387887 0.390539 0.398756 0.403549 0.406655 0.414584 0.425313 0.426136 0.428963 0.431815 0.436316 0.440825 0.445818 0.446436 0.451224 0.465439 0.471474 0.479411 0.481380 0.488374 0.499595 0.506427 0.518553 0.527105 0.533760 0.538627 0.559101 0.564961 0.569696 0.577949 0.581732 0.594342 0.598330 0.615032 0.620387 0.628954 0.635534 0.640155 0.652406 0.661908 0.674263 0.679835 0.688093 0.702962 0.714411 0.731431 0.740079 0.749744 0.763442 0.777655 0.783783 0.818336 0.825904 0.838523 0.840874 0.864565 0.879453 0.894383 0.896812 0.908847 0.915560 0.918853 0.921410 0.933349 0.939222 0.942885 0.951199 0.967359 0.977575 0.992125 0.998786 1.006149 1.011575 1.016564 1.033704 1.043549 1.050756 1.056760 1.072032 1.094362 1.105224 1.116151 1.126542 1.130963 1.143729 1.150761 1.153521 1.173520 1.185174 1.201817 1.214267 1.225562 1.252012 1.273219 1.311936 1.318956 1.354913 1.379753 1.402097 1.418348 1.460595 1.475356 1.498227 1.514828 1.535405 1.638550 1.716826 1.738578 22.297724 22.349038 22.425371 22.475111 22.489171 22.537943 22.547257 22.557519 22.567759 22.570273 22.600704 22.617802 22.645221 22.648020 22.654532 22.680724 22.683288 22.698224 22.703500 22.781114 22.786701 31.472701 31.516629 31.563338 41.561680 41.573372 29.117142 29.117546 22.044905 22.046058 22.049580 15.957490 15.956821 15.957046 15.957562 15.956640 15.958575 15.955149 15.958910 15.957109 15.954250 15.954941 15.955772 15.955498 15.956376 15.954318 15.954431 15.955437 15.954271 15.955729 15.956064 15.954302 2.388314 2.420761 2.029447 1.941250 1.946856 1.507565 1.487710 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13250 0.85921 0.96798 0.87199 1.29640 1.04487 1.03942 0.45768 0.39320 0.23643 1.13251 0.85918 0.97387 0.85589 1.26459 1.06544 1.05007 0.38971 0.33535 0.30942 1.15921 0.83094 0.81561 0.77231 0.95989 1.06966 1.04429 0.12912 0.30151 0.22072 1.15921 0.83104 0.82032 0.70286 0.95755 1.15879 0.95675 0.05505 0.43167 0.07050 1.15934 0.83109 0.83161 0.74682 0.97886 1.15005 0.92031 0.19611 0.39208 0.08984 1.17428 0.81388 0.71897 0.65490 0.85916 0.89733 0.88279 0.11158 0.09740 0.09286 1.17433 0.81392 0.72356 0.68502 0.80630 0.88472 0.91051 0.04017 0.09306 0.13936 1.17423 0.81408 0.72187 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0.02302 0.22780 0.15801 1.17441 0.81413 0.75452 0.53043 0.78121 0.91603 0.90689 0.21319 0.01301 0.12763 1.17442 0.81413 0.75521 0.52991 0.78410 0.91885 0.90113 0.22783 0.04234 0.08625 1.17442 0.81416 0.75491 0.54028 0.78161 0.93404 0.88626 0.20220 0.14184 0.01584 1.17442 0.81412 0.75492 0.53550 0.92425 0.77290 0.90649 0.05027 0.22844 0.06654 1.17441 0.81411 0.75344 0.54161 0.91440 0.77691 0.91550 -0.00301 0.23196 0.12748 1.17440 0.81417 0.75379 0.53654 0.93541 0.77951 0.89254 0.13916 0.21605 0.00913 0.51554 0.21420 0.50739 0.18992 0.50529 0.22975 0.51011 0.24452 0.51796 0.26285 0.51074 0.25625 0.51168 0.26047 0.50568 0.23506 0.51443 0.26460 0.51024 0.29506 0.51081 0.28767 0.51451 0.26345 0.50528 0.21930 0.51264 0.22044 0.51471 0.23081 0.50828 0.19687 0.51803 0.22566 0.51608 0.25772 0.51601 0.25769 0.51584 0.25578 0.51606 0.25896 0.51627 0.25895 0.51600 0.25715 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 O O N 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 -0.299678 -0.236032 -0.303269 -0.143748 -0.296104 -0.303150 -0.270955 -0.554491 0.230507 0.137477 0.490087 -0.339088 -0.348198 0.422244 -0.404049 -0.410304 -0.432850 -0.387795 -0.364821 -0.316520 -0.231466 -0.234170 -0.245578 -0.227851 -0.246798 -0.250697 0.270257 0.302689 0.264955 0.245370 0.219189 0.233013 0.227848 0.259263 0.220969 0.194706 0.201522 0.222039 0.275423 0.266920 0.254486 0.294843 0.256318 0.226199 0.226300 0.228380 0.224976 0.224780 0.226853 0.00000 -1.70805159e+00 1.78763611e+00 5.44908016e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3414 4.5437 0.1385 6.2859 -131.7348 -156.5751 -154.2917 -1.3311 -6.0132 2.8056 15.7991 -9.0412 -6.7579 -1.3311 -6.0132 2.8056 -4.2201 73.1851 13.9737 -22.2827 40.7757 0.6502 6.0375 39.5570 -14.6136 10.5274 -8774.0298 -2655.2384 -1463.0033 -52.3631 16.6130 481.8031 418.5655 -176.0728 392.3071 -2058.1743 -1735.5575 -746.1998 122.4741 -58.0020 116.9359 0 -1127.2781683 5.164E-9 2.025E-5 11.7462212,-6.7219218,-5.0242994,-0.989668,-4.4706476,2.0858856 C01 [X(C21H23N3O2)] -1.7080516 1.7876361 0.0544908 @ -0.000005614 -0.000006500 0.000013175 0.000024329 -0.000004742 0.000011245 0.000038994 0.000049000 -0.000060827 -0.000066669 -0.000008767 0.000045662 0.000055603 0.000037550 -0.000019596 -0.000015744 0.000037668 0.000007452 0.000000305 -0.000007269 0.000001973 -0.000042215 -0.000003294 0.000010367 0.000071046 0.000005504 -0.000067392 -0.000029419 -0.000064269 0.000063326 0.000004372 -0.000016475 0.000004513 0.000010036 0.000010920 -0.000001318 -0.000007219 0.000018315 -0.000000957 -0.000063016 -0.000002063 0.000008767 -0.000051991 -0.000017097 -0.000024008 -0.000020219 -0.000009162 0.000066835 0.000006826 0.000006503 0.000005936 0.000000548 -0.000004430 -0.000004872 0.000029932 -0.000013598 0.000006643 0.000002614 0.000001025 0.000001583 -0.000004443 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-0.000002361 -0.000003030 -0.000004639 0.000001833 -0.000004070 -0.000003494 326.2435999999998 AuxInfo=1/0/N:23,26,21,22,24,25,17,18,19,20,15,16,12,13,8,11,14,6,10,7,9,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,19.3,21.3,25.1,26.1/rA:49O1O1NNNCCCC3C3C3CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s1s4s6;s2s3s8;s7;s4;s4;s3;s5s12;s5s13;s11;s11;s14;s14;s17;s18;s21s22;s19;s20;s24s25;s6;s7;s8;s8;s12;s12;s13;s13;s15;s15;s16;s16;s5;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000217107 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H23N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.2435999999998 0 1 AuxInfo=1/0/N:23,26,21,22,24,25,17,18,19,20,15,16,12,13,8,11,14,6,10,7,9,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,19.3,21.3,25.1,26.1/rA:49O1O1NNNCCCC3C3C3CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s1s4s6;s2s3s8;s7;s4;s4;s3;s5s12;s5s13;s11;s11;s14;s14;s17;s18;s21s22;s19;s20;s24s25;s6;s7;s8;s8;s12;s12;s13;s13;s15;s15;s16;s16;s5;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12516.inp" -scrdir="/scratch/" chk=000217107-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 000217107 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 16 16 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000216 0.000056 0.079242 0.018104 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.158828e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2299.9606168498 306 716 306 93 93 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 49 49 49 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 0 326.2435999999998 AuxInfo=1/0/N:23,26,21,22,24,25,17,18,19,20,15,16,12,13,8,11,14,6,10,7,9,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,19.3,21.3,25.1,26.1/rA:49O1O1NNNCCCC3C3C3CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s1s4s6;s2s3s8;s7;s4;s4;s3;s5s12;s5s13;s11;s11;s14;s14;s17;s18;s21s22;s19;s20;s24s25;s6;s7;s8;s8;s12;s12;s13;s13;s15;s15;s16;s16;s5;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.534503 0.000000 4.059222 2.388271 0.000000 2.323619 5.775995 4.879338 0.000000 4.888364 8.238981 7.463866 2.845079 0.000000 2.451340 3.646936 2.401493 2.506816 5.076338 0.000000 2.814157 3.634878 1.495219 3.817843 6.376027 1.564549 0.000000 3.398916 2.480654 2.380576 3.304414 5.861136 1.548012 2.459265 0.000000 1.276583 4.947482 3.713315 1.386700 4.152572 1.539408 2.559509 2.587977 0.000000 4.353930 1.260960 1.407661 4.704396 7.257010 2.437084 2.415869 1.532369 3.770827 0.000000 3.563935 4.791467 2.545690 4.404825 6.526639 2.547149 1.527410 3.760168 3.332544 3.655488 0.000000 3.716238 5.813349 5.314808 1.479678 2.457826 2.997564 4.500866 3.501052 2.563959 4.902512 4.995338 0.000000 2.793105 7.122373 6.180989 1.484425 2.462625 3.884460 5.017420 4.645635 2.481903 6.058446 5.521091 2.479477 0.000000 5.146386 2.995363 1.435129 6.242041 8.817583 3.785625 2.557467 3.762820 5.007351 2.519191 3.132279 6.727465 7.488887 0.000000 4.656878 7.147723 6.449676 2.479416 1.477335 4.150194 5.497676 4.913748 3.638657 6.208113 5.612083 1.545691 2.915349 7.802086 0.000000 3.962341 8.235807 7.171904 2.476845 1.480294 4.821429 5.922164 5.774836 3.577865 7.145631 6.079663 2.908310 1.542257 8.459923 2.458145 0.000000 3.460210 6.089071 3.794756 4.567994 6.440777 3.385415 2.536100 4.784052 3.575782 4.903206 1.417274 5.390283 5.367353 4.269966 5.778079 5.756177 0.000000 4.871254 4.941163 2.988715 5.293176 7.116418 3.358573 2.573099 4.362468 4.412759 4.006937 1.416720 5.544385 6.518313 3.329464 6.008807 6.909644 2.444747 0.000000 6.447380 2.897605 2.486489 7.346834 9.870938 4.855676 3.850310 4.506319 6.197434 3.020152 4.381587 7.651166 8.662589 1.422162 8.757999 9.644797 5.593642 4.244472 0.000000 5.240349 4.357208 2.471879 6.723809 9.285898 4.445517 2.941225 4.758431 5.395502 3.752334 3.136165 7.425274 7.815665 1.421443 8.394286 8.736932 3.879995 3.523666 2.452525 0.000000 4.710543 7.245335 4.968822 5.555510 6.955315 4.598937 3.842373 6.032952 4.770003 6.106310 2.456023 6.234007 6.249346 5.277950 6.312963 6.328241 1.413037 2.824164 6.489080 4.776047 0.000000 5.826772 6.310174 4.382266 6.168097 7.589380 4.580060 3.865801 5.704811 5.427139 5.412121 2.454380 6.371009 7.264435 4.547192 6.529041 7.396451 2.822818 1.412094 5.366148 4.486797 2.444743 0.000000 5.765101 7.344160 5.209892 6.286152 7.516141 5.095469 4.366570 6.426066 5.580817 6.322671 2.840899 6.685375 7.148549 5.396711 6.673027 7.133715 2.450497 2.451076 6.396058 5.038450 1.414121 1.414728 0.000000 7.566081 4.210668 3.770700 8.647983 11.180706 6.161866 5.000233 5.889382 7.443436 4.412881 5.329157 9.013809 9.922908 2.451394 10.080651 10.892583 6.395868 5.110567 1.410887 2.817283 7.145277 6.017582 6.982047 0.000000 6.576598 5.317004 3.763845 8.129635 10.671264 5.847549 4.345956 6.084662 6.795977 4.941616 4.371825 8.824522 9.198530 2.455718 9.768449 10.103303 4.979337 4.534871 2.826595 1.409787 5.647526 5.254481 5.773493 2.435984 0.000000 7.636372 5.270311 4.281855 9.005355 11.555795 6.592551 5.214446 6.573773 7.714659 5.220537 5.339479 9.548011 10.175384 2.846801 10.547552 11.112375 6.150916 5.246196 2.458449 2.452264 6.791227 5.978841 6.716427 1.413503 1.413132 0.000000 3.263103 4.016864 2.882954 2.703360 4.778998 1.104597 2.167051 2.177866 2.187204 2.917167 2.559055 2.732213 4.145420 4.197461 3.628133 4.772451 3.461714 2.963541 5.149053 4.915865 4.427766 4.052125 4.676820 6.454897 6.272491 6.947311 0.000000 2.304858 4.180938 2.146739 3.954111 6.629543 2.176167 1.107935 2.952094 2.572636 3.015772 2.164730 4.932005 4.916270 2.927377 5.965650 5.950270 2.641954 3.439860 4.299491 2.945451 4.043693 4.603269 4.848328 5.317154 4.306906 5.335756 3.028380 0.000000 3.207279 2.893767 2.966468 3.406857 6.078819 2.210708 2.982588 1.106951 2.684568 2.146858 4.428834 3.853764 4.517375 4.224308 5.355901 5.843459 5.279573 5.237650 4.989964 5.095108 6.617105 6.583809 7.183312 6.308109 6.392791 6.925252 3.077768 3.082600 0.000000 4.175782 2.738879 3.246539 3.454373 5.643265 2.242452 3.401792 1.102008 3.162820 2.177406 4.517643 3.191047 4.811425 4.591730 4.598933 5.827861 5.570492 4.903216 5.134065 5.702911 6.718859 6.178043 6.984641 6.542317 6.995749 7.366820 2.436612 4.005968 1.783100 0.000000 3.973697 4.996497 4.620392 2.134341 3.416306 2.519756 4.014267 2.895903 2.703891 4.145797 4.508500 1.099685 3.431127 6.017961 2.184606 3.901123 5.160454 4.859035 6.828509 6.843520 6.011771 5.758246 6.282216 8.202165 8.214958 8.827580 2.015070 4.652850 3.518448 2.456051 0.000000 4.299035 6.047693 5.923286 2.115352 2.714187 3.710110 5.261994 3.813842 3.240182 5.287551 5.945320 1.108291 2.751569 7.357728 2.169401 3.310864 6.391378 6.513672 8.196549 8.142447 7.301631 7.412074 7.773907 9.587291 9.541781 10.203389 3.598216 5.621919 3.963702 3.319622 1.790472 0.000000 3.493722 7.348840 6.730436 2.121009 2.735981 4.477257 5.718888 4.913639 3.168874 6.402338 6.404410 2.763158 1.107490 8.075523 3.334083 2.174844 6.367434 7.385883 9.171820 8.503638 7.313081 8.217701 8.188483 10.467213 9.891607 10.803918 4.795774 5.599235 4.624833 4.940990 3.764976 2.571419 0.000000 2.277615 7.298887 6.140009 2.099836 3.431763 4.044265 4.892997 4.888341 2.509402 6.185229 5.399203 3.404683 1.101210 7.341575 3.893790 2.201265 5.061088 6.557169 8.597775 7.491572 5.986500 7.297164 7.051163 9.779732 8.830570 9.897372 4.500680 4.562377 4.635250 5.275409 4.223487 3.741788 1.802862 0.000000 5.661341 7.471452 7.035058 3.427944 2.116545 4.852676 6.243249 5.416502 4.563487 6.660748 6.353804 2.175721 3.901755 8.387357 1.105161 3.406787 6.650106 6.562909 9.218778 9.096351 7.123372 7.046592 7.315351 10.559837 10.453675 11.132335 4.205592 6.818952 5.927780 4.896836 2.530052 2.465409 4.128801 4.931321 0.000000 4.595618 7.163205 6.170057 2.776331 2.174464 3.995973 5.132936 5.023823 3.627798 6.149709 4.960729 2.173902 3.350760 7.432391 1.118696 2.772939 5.036657 5.255376 8.427888 7.922052 5.398421 5.607538 5.676674 9.688413 9.254658 10.071358 3.321344 5.665859 5.603226 4.851312 2.473963 3.083618 4.039966 4.134651 1.801913 0.000000 3.843243 8.317768 6.970800 2.775932 2.174105 4.733804 5.616687 5.922238 3.565866 7.155016 5.519564 3.345842 2.171267 8.166313 2.771595 1.117645 5.013033 6.328276 9.405900 8.310798 5.420054 6.658810 6.247137 10.586418 9.633492 10.702173 4.614281 5.652189 6.102914 6.099891 4.153989 4.021677 3.085999 2.473709 3.781125 2.617895 0.000000 4.668268 9.198903 8.150454 3.426246 2.117067 5.823759 6.880122 6.721523 4.482343 8.118462 7.055876 3.893883 2.171678 9.421825 3.404657 1.104787 6.618935 7.942437 10.633504 9.637228 7.147548 8.391464 8.028077 11.866848 10.989400 12.041885 5.849405 6.798458 6.674854 6.783478 4.934733 4.102164 2.466672 2.570853 4.221875 3.780908 1.800120 0.000000 5.801343 9.157144 8.345289 3.838067 1.026659 5.983681 7.234796 6.818329 5.102827 8.179165 7.240337 3.378000 3.381722 9.674908 2.104359 2.108286 7.072138 7.738169 10.724648 10.113173 7.419595 8.061462 7.911399 12.019579 11.480840 12.377036 5.588932 7.517351 7.084497 6.564862 4.241358 3.615053 3.635764 4.261513 2.404538 2.578106 2.577971 2.406004 0.000000 2.771052 6.341963 4.097067 4.288900 6.276812 3.462761 2.717266 4.831095 3.245912 5.120841 2.174608 5.362105 4.868110 4.643182 5.828759 5.380738 1.096846 3.435804 6.043815 4.169928 2.183546 3.919621 3.446474 6.857524 5.294329 6.555063 3.805565 2.393246 5.105200 5.695549 5.317506 6.287422 5.851339 4.370126 6.802479 5.216105 4.678787 6.137594 6.954892 0.000000 5.355546 4.220550 2.663215 5.599314 7.487629 3.436451 2.785928 4.080326 4.752229 3.481755 2.177648 5.662615 6.948789 2.966053 6.258342 7.431890 3.437784 1.096151 3.586890 3.545305 3.920187 2.178232 3.443763 4.537257 4.505728 4.941416 2.993956 3.789842 5.043735 4.499333 4.817017 6.534827 7.710612 7.085720 6.681386 5.614265 6.976180 8.500690 8.144029 4.339721 0.000000 6.718854 2.226981 2.714789 7.318734 9.767843 4.874099 4.187600 4.253872 6.297584 2.732066 4.854502 7.441429 8.694125 2.178686 8.591958 9.685981 6.175303 4.627658 1.090892 3.440876 7.102164 5.804196 6.947862 2.178097 3.917340 3.446856 5.087275 4.764977 4.788721 4.679241 6.549131 7.889285 9.112484 8.750810 8.942878 8.352395 9.545536 10.694620 10.624809 6.641426 3.791661 0.000000 4.508198 4.889541 2.708696 6.183108 8.703138 4.139361 2.584657 4.736543 4.833161 4.051090 2.640874 7.038443 7.148008 2.189871 7.932360 8.027347 3.056637 3.381688 3.449257 1.092845 4.017935 4.266197 4.539523 3.909993 2.163512 3.434308 4.671225 2.330723 5.006552 5.747894 6.589827 7.806169 7.899928 6.728278 8.727041 7.429550 7.541024 8.877528 9.512185 3.195847 3.716256 4.353294 0.000000 5.084617 8.225256 5.922239 6.020294 7.196579 5.408836 4.711265 6.884949 5.319433 7.056381 3.446513 6.804460 6.480230 6.215450 6.753257 6.429973 2.176418 3.920081 7.464878 5.577494 1.095926 3.439451 2.179915 8.062039 6.368109 7.589454 5.300112 4.729478 7.374861 7.589725 6.730013 7.862501 7.571784 6.109429 7.617387 5.834269 5.433769 7.121392 7.581466 2.512551 5.016084 8.122377 4.715384 0.000000 6.840950 6.717864 5.032064 7.005614 8.263853 5.383427 4.746184 6.371091 6.344635 5.965897 3.444968 7.032196 8.152254 5.083788 7.115682 8.215806 3.918674 2.175559 5.659181 5.129143 3.438829 1.095909 2.179670 6.209204 5.733732 6.252122 4.740053 5.565468 7.324203 6.727068 6.329280 8.049886 9.077393 8.267044 7.496340 6.181575 7.497041 9.229209 8.675246 5.015483 2.505230 6.014256 5.085268 4.346742 0.000000 6.745119 8.378165 6.278293 7.186152 8.139770 6.149145 5.462328 7.490140 6.574406 7.386171 3.936736 7.529056 7.964533 6.392050 7.344970 7.788111 3.444283 3.444185 7.318360 5.971468 2.181979 2.182022 1.095853 7.800827 6.563016 7.467159 5.667946 5.922603 8.262610 8.004663 7.156641 8.631122 9.026634 7.875372 7.936308 6.288547 6.834719 8.631840 8.421813 4.353701 4.349027 7.879369 5.490669 2.514325 2.512952 0.000000 8.546752 4.631057 4.648602 9.511458 12.009738 7.018271 5.966569 6.600004 8.356535 5.077678 6.314602 9.775503 10.824602 3.438569 10.857580 11.801292 7.431569 5.975167 2.165260 3.913131 8.143702 6.836280 7.881439 1.095884 3.432538 2.179335 7.257636 6.335604 7.025706 7.139402 8.909953 10.296351 11.322610 10.733167 11.261941 10.494418 11.531784 12.791703 12.845886 7.925727 5.286937 2.495560 5.005868 9.081063 6.898406 8.657022 0.000000 6.932310 6.342896 4.636923 8.655302 11.149831 6.518716 4.967005 6.906820 7.304362 5.880979 4.825506 9.459959 9.613552 3.442826 10.333398 10.471804 5.144130 5.076795 3.922287 2.166916 5.667132 5.600489 5.881513 3.433456 1.095737 2.180483 6.964102 4.772723 7.159199 7.866967 8.928503 10.218279 10.356243 9.146167 11.081219 9.768533 9.927871 11.304825 11.931895 5.376826 5.236428 5.013018 2.476035 6.231969 6.118197 6.572737 4.345131 0.000000 8.653695 6.271199 5.377192 10.081106 12.622149 7.680412 6.281327 7.662440 8.780097 6.294139 6.326240 10.636924 11.230383 3.942141 11.616752 12.156534 7.049418 6.177300 3.450660 3.445311 7.580523 6.771581 7.454719 2.184124 2.182917 1.095341 8.023203 6.360062 7.991774 8.447219 9.914093 11.298440 11.868844 10.919584 12.200672 11.113872 11.716113 13.075494 13.432576 7.451766 5.893899 4.352003 4.336965 8.319609 6.963539 8.111796 2.518277 2.518953 0.000000 C21H23N3O2 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 0 326.2435999999998 AuxInfo=1/0/N:23,26,21,22,24,25,17,18,19,20,15,16,12,13,8,11,14,6,10,7,9,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,19.3,21.3,25.1,26.1/rA:49O1O1NNNCCCC3C3C3CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s1s4s6;s2s3s8;s7;s4;s4;s3;s5s12;s5s13;s11;s11;s14;s14;s17;s18;s21s22;s19;s20;s24s25;s6;s7;s8;s8;s12;s12;s13;s13;s15;s15;s16;s16;s5;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3518692 0.1263917 0.1068306 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= 104811 LenC2= 17560 LenP2D= 54401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 8.10D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 294 295 295 295 295 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1126.81840421774 -1126.61292807799 0.205476139754 -1127.10236850050 -0.489440422506 -1127.19221461156 -0.089846111066 -1127.27070379767 -0.078489186107 -1127.27728011589 -0.006576318226 -1127.27784132201 -0.000561206114 -1127.27794439049 -0.000103068480 -1127.27797847927 -0.000034088785 -1127.27815292531 -0.000174446041 -1127.27816012816 -0.000007202846 -1127.27815565406 0.000004474100 -1127.27816152875 -0.000005874692 -1127.27816181723 -0.000000288474 -1127.27816182499 -0.000000007763 -1127.27816182522 -0.000000000235 -1127.27816182523 -0.000000000002 -1127.27816182522 0.000000000010 -1127.27816183 18 1.121631751685e+03 -7.224255585830e+03 2.675385055470e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 939524096 MDV= 939330943 LenX= 939330943 LenY= 939236866 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523296 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= 740000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 4.26D+02 9.13D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 1.05D+02 2.15D+00. 147 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 3.87D-01 5.55D-02. 147 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 1.61D-04 7.22D-04. 101 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 3.27D-08 2.07D-05. 9 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 4.12D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 2.12D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 701 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.138 -0.910 239.361 5.493 21.695 195.693 462.698 -8.953 455.240 20.119 83.251 414.798 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9643.700S 2017-11-21T14:36:38.000+01:00 -18.73948 -18.73665 -14.04583 -14.04235 -13.99686 -10.00632 -10.00348 -9.95400 -9.94991 -9.94661 -9.93993 -9.93491 -9.93466 -9.93434 -9.91989 -9.91988 -9.90983 -9.90966 -9.90928 -9.90749 -9.90607 -9.90130 -9.90063 -9.89940 -9.89759 -9.89402 -0.95398 -0.95034 -0.87896 -0.87497 -0.82647 -0.78312 -0.77357 -0.74191 -0.71263 -0.70311 -0.67714 -0.67416 -0.66972 -0.65601 -0.64108 -0.60381 -0.58628 -0.56796 -0.55214 -0.55134 -0.54286 -0.52452 -0.50654 -0.49742 -0.48245 -0.47298 -0.45594 -0.44522 -0.43619 -0.43231 -0.42555 -0.41937 -0.41688 -0.41113 -0.40047 -0.39921 -0.39222 -0.38811 -0.37999 -0.37768 -0.37419 -0.37175 -0.36752 -0.36370 -0.35630 -0.34852 -0.34836 -0.33249 -0.33123 -0.32343 -0.31989 -0.31718 -0.31510 -0.31188 -0.30579 -0.30189 -0.29729 -0.29533 -0.25605 -0.22979 -0.22645 -0.21845 -0.21614 -0.21192 -0.20195 -0.18987 -0.18451 -0.04910 -0.04497 -0.04243 -0.03202 -0.02797 -0.00464 0.04767 0.05808 0.07218 0.07455 0.08679 0.08954 0.09314 0.09453 0.09945 0.10640 0.10852 0.11503 0.11656 0.11980 0.13027 0.13210 0.13674 0.13750 0.14118 0.14273 0.14546 0.14992 0.15513 0.15898 0.16601 0.16759 0.17017 0.17469 0.17618 0.18112 0.18158 0.18808 0.19325 0.19612 0.19931 0.20524 0.21241 0.21439 0.22633 0.22813 0.23926 0.24039 0.24572 0.25217 0.26201 0.26556 0.26767 0.27201 0.28273 0.28660 0.29038 0.29440 0.30089 0.30201 0.30962 0.31982 0.32242 0.32597 0.32959 0.33422 0.33876 0.33972 0.34597 0.34850 0.35530 0.35804 0.36027 0.36110 0.36503 0.37099 0.37244 0.37804 0.38542 0.38790 0.39055 0.39874 0.40354 0.40669 0.41459 0.42528 0.42612 0.42896 0.43183 0.43633 0.44084 0.44583 0.44646 0.45123 0.46544 0.47147 0.47942 0.48139 0.48838 0.49960 0.50642 0.51855 0.52711 0.53375 0.53863 0.55908 0.56495 0.56975 0.57793 0.58170 0.59434 0.59830 0.61505 0.62043 0.62896 0.63551 0.64012 0.65242 0.66191 0.67415 0.67984 0.68809 0.70297 0.71442 0.73145 0.74010 0.74979 0.76345 0.77765 0.78380 0.81830 0.82591 0.83854 0.84091 0.86457 0.87946 0.89437 0.89681 0.90884 0.91557 0.91884 0.92142 0.93334 0.93924 0.94290 0.95120 0.96737 0.97759 0.99213 0.99879 1.00616 1.01156 1.01655 1.03367 1.04351 1.05075 1.05676 1.07201 1.09436 1.10523 1.11615 1.12652 1.13095 1.14374 1.15078 1.15352 1.17353 1.18518 1.20183 1.21430 1.22558 1.25201 1.27320 1.31192 1.31896 1.35492 1.37974 1.40211 1.41835 1.46059 1.47535 1.49825 1.51484 1.53541 1.63855 1.71683 1.73857 22.29773 22.34904 22.42538 22.47511 22.48918 22.53794 22.54726 22.55752 22.56776 22.57028 22.60071 22.61780 22.64523 22.64802 22.65453 22.68072 22.68329 22.69823 22.70350 22.78112 22.78671 31.47270 31.51662 31.56334 41.56168 41.57337 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 O O N 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 -0.299760 -0.235988 -0.303303 -0.143905 -0.296049 -0.303342 -0.271363 -0.554391 0.230837 0.137509 0.490100 -0.338976 -0.348300 0.422453 -0.404145 -0.410335 -0.433057 -0.387827 -0.364922 -0.316398 -0.231471 -0.234082 -0.245619 -0.227853 -0.246779 -0.250732 0.270391 0.302873 0.264930 0.245334 0.219171 0.232999 0.227860 0.259269 0.220973 0.194758 0.201548 0.222043 0.275419 0.267014 0.254519 0.294845 0.256242 0.226218 0.226285 0.228406 0.224974 0.224761 0.226867 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N C C C C C C C C C C C C C C C C C C C C C -0.299760 -0.235988 -0.303303 -0.143905 -0.020629 -0.032951 0.031511 -0.044127 0.230837 0.137509 0.490100 0.113194 0.138829 0.422453 0.011586 0.013256 -0.166043 -0.133308 -0.070078 -0.060156 -0.005253 -0.007797 -0.017213 -0.002879 -0.022019 -0.023865 0.00000 1.87854590e+00 1.38900830e+00 -8.10844791e-01 3.03138157e+02 -9.09885555e-01 2.39360773e+02 5.49345461e+00 2.16951559e+01 1.95693332e+02 -0.0007 -0.0002 0.0003 3.4631 7.0658 9.0650 18.9826 26.4325 46.3295 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9426 26.0243 46.2574 47.9929 53.7058 62.0143 67.4634 78.1563 105.7391 118.7663 144.6095 179.3968 201.5390 212.7830 249.4235 266.8605 277.9594 289.1327 327.1268 345.9516 365.9640 388.3685 404.5753 407.4658 418.5107 434.0585 456.3952 491.1969 511.5745 517.6150 551.8460 570.3386 580.6803 613.9466 614.4600 623.3987 635.3301 667.4065 672.3925 693.1006 700.8602 709.0483 741.4969 765.7085 775.0057 814.7627 828.1274 837.1618 840.4926 860.8273 865.5265 895.7116 909.6509 921.8533 931.6969 935.7563 970.1482 972.0297 983.4425 986.3664 990.0797 991.3292 998.6425 1019.9950 1026.9129 1032.0845 1047.0936 1050.7217 1058.1807 1071.6094 1087.2306 1088.7761 1104.3545 1116.3750 1150.2485 1155.0589 1165.5751 1172.8903 1174.0280 1189.1057 1191.1135 1195.6837 1199.7796 1215.3854 1224.8104 1243.7945 1253.1032 1258.6149 1279.1397 1291.0491 1306.2576 1320.6983 1321.9628 1329.6354 1340.1458 1342.1447 1354.2213 1358.8311 1382.0855 1382.9516 1390.0435 1426.4212 1445.0565 1445.7354 1446.0205 1449.6672 1458.3431 1462.3480 1467.4565 1472.1678 1483.6864 1489.3183 1569.8230 1587.9599 1594.6230 1611.2282 1614.3716 1633.1761 2870.3707 2883.4735 2986.4057 2993.6868 2994.1475 3005.9490 3024.8206 3044.9156 3050.3933 3086.5869 3101.3914 3105.9147 3121.3105 3126.0716 3127.1947 3137.4089 3138.3838 3146.8693 3158.2812 3162.9614 3173.8649 3196.8821 3473.2029 5.2825 5.1839 4.4515 3.8088 3.7681 4.2010 4.4194 6.9351 7.2779 3.0938 4.9559 4.0751 3.7056 4.7024 3.3140 4.3385 3.3866 3.5871 5.0545 3.8708 5.3352 3.7539 2.8462 2.8959 2.3029 3.6627 3.0868 2.6698 2.2026 4.5442 3.3490 3.7630 3.6329 6.2959 6.3728 4.3077 4.7304 1.7002 5.3502 2.0278 4.5012 1.8878 3.2673 1.7953 2.3312 3.9562 3.1199 1.3083 1.5379 1.2476 3.2398 2.7384 1.4449 2.4964 1.6811 3.0403 1.4208 2.3943 1.5946 4.3473 1.3759 4.0571 1.3161 2.6761 2.2524 2.2503 2.1852 1.7147 2.0733 2.1796 3.2042 1.7900 2.3132 2.4644 2.9930 1.4745 2.5631 1.0532 1.0503 1.2742 1.9280 1.1043 1.1578 1.5463 2.0077 1.8002 1.7020 1.5771 1.2722 1.2605 1.4396 1.9001 1.4187 1.2671 1.4450 1.6701 1.3679 1.5774 8.0341 1.4932 3.6810 2.7889 1.3484 2.3056 1.6494 1.3038 1.0863 1.0759 1.1173 1.1048 2.2756 2.3033 7.4114 6.2444 6.0691 6.0452 5.9516 11.0466 1.0710 1.0700 1.0682 1.0813 1.0680 1.0653 1.0832 1.0898 1.0912 1.0987 1.0970 1.0936 1.0847 1.0876 1.0850 1.0920 1.0905 1.0963 1.0961 1.1015 1.0962 1.0947 1.0757 0.0011 0.0021 0.0056 0.0052 0.0064 0.0095 0.0119 0.0250 0.0479 0.0257 0.0611 0.0773 0.0887 0.1254 0.1215 0.1820 0.1542 0.1767 0.3187 0.2729 0.4210 0.3336 0.2745 0.2833 0.2377 0.4066 0.3788 0.3795 0.3396 0.7173 0.6009 0.7212 0.7217 1.3982 1.4176 0.9864 1.1250 0.4462 1.4252 0.5739 1.3027 0.5592 1.0584 0.6202 0.8250 1.5474 1.2606 0.5402 0.6401 0.5447 1.4300 1.2944 0.7044 1.2500 0.8598 1.5685 0.7879 1.3329 0.9087 2.4920 0.7946 2.3491 0.7733 1.6404 1.3995 1.4123 1.4116 1.1153 1.3679 1.4747 2.2316 1.2502 1.6622 1.8096 2.3331 1.1590 2.0516 0.8536 0.8529 1.0615 1.6116 0.9302 0.9820 1.3458 1.7746 1.6408 1.5746 1.4720 1.2264 1.2379 1.4472 1.9527 1.4608 1.3199 1.5291 1.7725 1.4781 1.7160 9.0419 1.6827 4.1906 3.3433 1.6590 2.8393 2.0320 1.6143 1.3611 1.3556 1.4176 1.4107 2.9514 3.0100 10.7610 9.2773 9.0926 9.2465 9.1389 17.3599 5.1988 5.2418 5.6130 5.7099 5.6411 5.6712 5.8394 5.9533 5.9823 6.1674 6.2170 6.2158 6.2266 6.2622 6.2516 6.3330 6.3281 6.3965 6.4419 6.4925 6.5060 6.5914 7.6451 0.7477 0.4779 1.0322 0.1070 0.8207 0.5736 1.1170 1.0947 2.5247 5.7729 0.3599 1.0525 0.7737 1.8915 7.2086 0.4073 3.6858 6.2880 1.0490 5.1157 6.4030 16.2421 0.2893 0.1091 1.0535 3.0305 8.4701 27.8151 61.1429 31.1745 23.9115 0.4521 18.8566 1.0045 0.2333 6.6338 0.1480 69.4564 15.5361 33.7851 18.7160 48.4233 40.7228 46.7765 32.3861 7.0370 2.8168 0.6614 0.1044 0.4742 2.7439 5.8939 8.1074 2.0627 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