Gaussian 09 GINC-KIMIK2079 CBGUSER 000187770 EM64L-G09RevD.01 11-Oct-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 306.2521999999998 0 1 AuxInfo=1/0/N:13,25,19,20,23,24,14,16,15,17,21,22,8,10,9,11,4,7,12,18,5,6,3,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3/rA:50ONCCC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2s4;s5;s6;s5;s6;s2;s1;s8;s9;s10;s11;s12;s14s16;s15s17;s18;s18;s21;s22;s23s24;s4;s4;s7;s7;s2;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21632.inp" -scrdir="/scratch/" chk=000187770.chk nprocshared=4 mem=3GB #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 000187770 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 3 13 7 12 30 4 5 6 7 26 27 8 10 9 11 28 29 14 31 15 32 16 33 17 34 18 35 36 37 38 39 19 40 20 41 19 42 20 43 21 22 44 45 23 46 24 47 25 48 25 49 50 1.4555 1.4412 1.4956 1.4983 1.027 1.5428 1.527 1.5276 1.5367 1.1102 1.1064 1.3996 1.4051 1.4011 1.4029 1.1119 1.1155 1.3997 1.0886 1.3978 1.0929 1.3954 1.0927 1.3971 1.0891 1.5094 1.1168 1.113 1.0949 1.0938 1.0965 1.397 1.0885 1.398 1.0884 1.3996 1.0886 1.3989 1.0884 1.4034 1.4022 1.0881 1.0879 1.3966 1.0909 1.3982 1.0879 1.3992 1.0886 1.398 1.0885 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 7 7 12 1 1 1 4 4 5 3 3 3 7 7 26 3 3 8 3 3 9 2 2 2 4 4 28 5 5 14 6 6 15 5 5 16 6 6 17 2 2 2 18 18 35 1 1 1 37 37 38 8 8 19 9 9 20 10 10 19 11 11 20 12 12 21 14 14 16 15 15 17 18 18 23 18 18 24 21 21 25 22 22 25 23 23 24 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 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 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 13 12 30 30 4 5 6 5 6 6 7 26 27 26 27 27 8 10 10 9 11 11 4 28 29 28 29 29 14 31 31 15 32 32 16 33 33 17 34 34 18 35 36 35 36 36 37 38 39 38 39 39 19 40 40 20 41 41 19 42 42 20 43 43 21 22 22 16 44 44 17 45 45 23 46 46 24 47 47 25 48 48 25 49 49 24 50 50 116.342 111.3519 109.7789 109.2854 110.0659 108.7704 103.4321 113.6355 110.6956 109.7365 111.4523 109.8222 109.8549 109.4636 110.1465 105.9518 122.6978 117.9244 119.3628 120.7166 119.5402 119.7392 108.7268 113.5622 108.5511 110.0501 109.4605 106.4084 120.1374 120.8243 119.0383 120.0653 119.5571 120.3762 120.417 119.0162 120.5666 119.9963 120.1706 119.8299 110.1324 107.3206 113.051 109.2385 110.8092 106.0934 110.2988 111.1032 102.1541 111.2306 110.8614 110.8644 120.2942 119.7128 119.993 120.1627 119.8009 120.0364 120.02 119.9551 120.0245 120.2016 119.8284 119.9696 120.1107 120.1894 119.6948 119.7669 120.1621 120.0708 119.8342 120.1132 120.0523 120.0767 119.4576 120.4643 120.0008 120.3166 119.6826 120.1675 119.8716 119.9609 120.224 119.8008 119.9752 119.8358 120.0637 120.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 3 3 3 12 12 12 30 30 30 7 7 7 30 30 30 1 1 1 5 5 5 6 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 3 26 26 26 27 27 27 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 5 5 31 31 6 6 32 32 5 5 33 33 6 6 34 34 2 2 35 35 36 36 8 8 40 40 9 9 41 41 10 10 42 42 11 11 43 43 12 12 22 22 12 12 21 21 18 18 46 46 18 18 47 47 21 21 48 48 22 22 49 49 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 3 3 3 13 13 13 7 7 7 7 7 7 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 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 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 5 6 37 38 39 4 28 29 4 28 29 18 35 36 18 35 36 7 26 27 7 26 27 7 26 27 8 10 8 10 8 10 9 11 9 11 9 11 2 28 29 2 28 29 2 28 29 14 31 14 31 16 33 16 33 15 32 15 32 17 34 17 34 19 40 19 40 20 41 20 41 19 42 19 42 20 43 20 43 21 22 21 22 21 22 16 44 16 44 17 45 17 45 14 44 14 44 15 45 15 45 23 46 23 46 24 47 24 47 25 48 25 48 25 49 25 49 24 50 24 50 23 50 23 50 -60.4941 64.6013 -178.7923 68.7106 -55.1109 -173.3812 -178.5441 58.5833 -59.543 60.2961 -62.5765 179.2972 -166.8252 74.3628 -42.27 -45.3776 -164.1896 79.1776 -52.7871 68.6929 -175.1543 -175.0491 -53.5692 62.5836 60.9385 -177.5815 -61.4287 -142.347 39.0706 -19.3713 162.0463 105.1594 -73.4231 11.6365 -169.0976 -106.2231 73.0428 127.5591 -53.175 165.2307 -69.8065 46.8014 43.5425 168.5053 -74.8867 -72.5701 52.3927 169.0007 -178.9996 0.9509 -0.4367 179.5137 179.1166 -1.01 0.4853 -179.6413 179.1295 -1.2883 -0.1349 179.4473 -179.0062 1.6451 0.2669 -179.0818 0.1415 -179.8964 -179.8098 0.1523 -0.1147 179.7936 -179.6934 0.2149 -0.2362 179.9849 179.8923 0.1134 -0.15 -179.9245 179.2009 -0.5736 -52.7905 128.0393 64.841 -114.3292 -178.6255 2.2043 0.1112 179.9802 -179.8508 0.0182 0.2322 -179.9608 -179.6759 0.1311 -0.0637 -179.9328 179.7151 -0.1541 -0.0997 -179.9068 179.6745 -0.1326 -179.1613 1.2693 0.013 -179.5563 178.9753 -0.9477 -0.1984 179.8787 0.164 -179.9097 179.729 -0.3447 0.2078 -179.8445 -179.8688 0.0789 -0.1553 179.8458 179.9185 -0.0804 -0.0309 179.968 -179.9785 0.0204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 300 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 50 50 50 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= 20100 NPrTT= 102075 LenC2= 16655 LenP2D= 51151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.63D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00196 0.00311 0.00403 0.00428 0.00448 0.00623 0.01114 0.01403 0.01409 0.01477 0.01583 0.01928 0.01983 0.02063 0.02068 0.02086 0.02090 0.02092 0.02093 0.02098 0.02101 0.02105 0.02107 0.02108 0.02110 0.02111 0.02113 0.02114 0.02115 0.02116 0.02117 0.02118 0.02122 0.02128 0.02130 0.02161 0.03658 0.04272 0.04690 0.04886 0.05475 0.05993 0.06458 0.08335 0.08647 0.08957 0.09160 0.09860 0.09938 0.10626 0.11650 0.12341 0.12647 0.13225 0.15884 0.15944 0.15978 0.15992 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16006 0.16016 0.16039 0.16076 0.16289 0.18496 0.20001 0.21750 0.21865 0.21986 0.21992 0.21999 0.22001 0.22014 0.22042 0.22575 0.23057 0.23415 0.23636 0.24174 0.24848 0.25713 0.26626 0.28449 0.28578 0.29178 0.30486 0.30723 0.31826 0.32054 0.32262 0.32314 0.32462 0.32619 0.32835 0.33055 0.33445 0.34083 0.34211 0.34374 0.34499 0.34708 0.34816 0.34912 0.34976 0.34979 0.34987 0.34992 0.34999 0.35006 0.35036 0.35049 0.35066 0.35093 0.35348 0.38210 0.41557 0.41643 0.41657 0.41681 0.41805 0.42084 0.43102 0.43400 0.45196 0.45313 0.45446 0.45581 0.45706 0.45803 0.45837 0.45907 0.45979 0.46112 0.46230 0.48432 RFO step: Lambda=-1.31012069D-07. 1 2 3 0.00120395 0.00000104 0.00000000 0.00000066 0.00000038 0.00000038 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 A81 A82 A83 A84 A85 A86 A87 A88 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 2.82160 2.76842 2.79868 2.79745 1.94794 2.94058 2.92164 2.91783 2.90926 2.09074 2.09468 2.67596 2.68460 2.67467 2.68010 2.10880 2.09137 2.67516 2.06879 2.67269 2.06520 2.66297 2.07047 2.66724 2.07289 2.88194 2.09814 2.11393 2.09446 2.09296 2.08210 2.66750 2.07125 2.67060 2.07159 2.67640 2.07103 2.67397 2.07123 2.68069 2.67823 2.07086 2.07106 2.66938 2.06971 2.67214 2.07412 2.67429 2.07181 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0.006212 0.001204 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.313302e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 3 13 7 12 30 4 5 6 7 26 27 8 10 9 11 28 29 14 31 15 32 16 33 17 34 18 35 36 37 38 39 19 40 20 41 19 42 20 43 21 22 44 45 23 46 24 47 25 48 25 49 50 1.4931 1.465 1.481 1.4803 1.0308 1.5561 1.5461 1.5441 1.5395 1.1064 1.1085 1.4161 1.4206 1.4154 1.4182 1.1159 1.1067 1.4156 1.0948 1.4143 1.0929 1.4092 1.0956 1.4114 1.0969 1.5251 1.1103 1.1186 1.1083 1.1075 1.1018 1.4116 1.0961 1.4132 1.0962 1.4163 1.0959 1.415 1.096 1.4186 1.4173 1.0959 1.096 1.4126 1.0952 1.414 1.0976 1.4152 1.0964 1.4139 1.0961 1.096 -DE/DX = -0.0001|-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 = 0.0001|-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 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 3 7 7 12 1 1 1 4 4 5 3 3 3 7 7 26 3 3 8 3 3 9 2 2 2 4 4 28 5 5 14 6 6 15 5 5 16 6 6 17 2 2 2 18 18 35 1 1 1 37 37 38 8 8 19 9 9 20 10 10 19 11 11 20 12 12 21 14 14 16 15 15 17 18 18 23 18 18 24 21 21 25 22 22 25 23 23 24 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 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 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 13 12 30 30 4 5 6 5 6 6 7 26 27 26 27 27 8 10 10 9 11 11 4 28 29 28 29 29 14 31 31 15 32 32 16 33 33 17 34 34 18 35 36 35 36 36 37 38 39 38 39 39 19 40 40 20 41 41 19 42 42 20 43 43 21 22 22 16 44 44 17 45 45 23 46 46 24 47 47 25 48 48 25 49 49 24 50 50 115.3989 114.2505 111.6069 110.8697 109.9227 108.7879 104.8768 113.0025 109.9854 109.9428 113.5656 110.41 108.4604 108.0391 109.3143 106.8359 123.7203 117.7578 118.5185 121.6938 119.2912 119.004 109.9155 112.9654 108.1953 109.781 109.3449 106.5238 120.6885 120.4756 118.8359 120.3311 118.7372 120.9304 120.947 118.692 120.3604 120.6731 119.7204 119.5939 112.1233 106.8489 113.1698 109.4403 109.0756 105.9279 112.0451 111.7028 105.1502 109.2748 109.1224 109.4301 120.2976 119.6869 120.0153 120.456 119.5952 119.9487 120.121 119.8748 120.0036 120.1387 119.7736 120.0854 120.6396 120.5104 118.837 119.4264 120.2691 120.3045 119.3948 120.3567 120.2475 120.5317 118.3638 121.1029 120.7412 119.5107 119.7481 120.2927 119.8186 119.8887 120.0745 119.8739 120.0505 119.5201 120.2745 120.205 -DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 3 3 3 12 12 12 30 30 30 7 7 7 30 30 30 1 1 1 5 5 5 6 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 3 26 26 26 27 27 27 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 5 5 31 31 6 6 32 32 5 5 33 33 6 6 34 34 2 2 35 35 36 36 8 8 40 40 9 9 41 41 10 10 42 42 11 11 43 43 12 12 22 22 12 12 21 21 18 18 46 46 18 18 47 47 21 21 48 48 22 22 49 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 3 3 3 13 13 13 7 7 7 7 7 7 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 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 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 5 6 37 38 39 4 28 29 4 28 29 18 35 36 18 35 36 7 26 27 7 26 27 7 26 27 8 10 8 10 8 10 9 11 9 11 9 11 2 28 29 2 28 29 2 28 29 14 31 14 31 16 33 16 33 15 32 15 32 17 34 17 34 19 40 19 40 20 41 20 41 19 42 19 42 20 43 20 43 21 22 21 22 21 22 16 44 16 44 17 45 17 45 14 44 14 44 15 45 15 45 23 46 23 46 24 47 24 47 25 48 25 48 25 49 25 49 24 50 24 50 23 50 23 -62.9021 61.3158 178.906 66.4077 -56.5811 -175.1811 -176.6549 60.3568 -57.3174 56.5703 -66.4179 175.9079 175.4736 55.5723 -60.6276 -57.3709 -177.2722 66.5278 -53.8231 67.695 -175.5605 -175.5605 -54.0423 62.7022 61.1629 -177.319 -60.5744 -125.3806 53.9346 -3.0067 176.3086 120.2935 -60.3912 10.1199 -171.0985 -108.0296 70.752 126.9201 -54.2983 173.956 -61.2018 55.3237 51.1236 175.9657 -67.5087 -64.7834 60.0587 176.5843 179.4774 -0.4477 0.1671 -179.7581 -179.2293 0.4909 0.1225 179.8428 178.6318 -1.7765 -0.1532 179.4385 -178.3434 2.9533 0.4713 -178.2321 -0.2848 179.8699 179.6415 -0.2038 -0.2809 179.765 -179.8636 0.1824 -0.2959 179.9704 179.9886 0.2548 -0.3564 -179.8054 178.3486 -1.1004 -37.5947 143.7325 80.7831 -97.8896 -163.7507 17.5766 0.1104 -179.9307 179.9551 -0.086 0.3978 -179.9739 -179.6483 -0.02 0.177 -179.7819 179.9104 -0.0485 -0.0808 -179.7094 179.3665 -0.2621 -178.3182 2.1278 0.3764 -179.1776 178.0665 -1.9926 -0.6299 179.311 0.0675 179.9675 179.6092 -0.4908 0.4393 -179.9521 -179.5015 0.1071 -0.2648 179.9614 179.8353 0.0615 0.0136 179.7875 -179.5943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2521999999998 AuxInfo=1/0/N:13,25,19,20,23,24,14,16,15,17,21,22,8,10,9,11,4,7,12,18,5,6,3,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3/rA:50ONCCC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2s4;s5;s6;s5;s6;s2;s1;s8;s9;s10;s11;s12;s14s16;s15s17;s18;s18;s21;s22;s23s24;s4;s4;s7;s7;s2;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.155880 0.000000 1.455481 3.829378 0.000000 2.457586 2.464568 1.542848 0.000000 2.424933 5.009729 1.526960 2.569240 0.000000 2.342029 4.452875 1.527642 2.525858 2.498149 0.000000 2.886436 1.495649 2.544778 1.536669 3.920591 3.016072 0.000000 3.664180 5.263687 2.568912 2.943316 1.399562 3.489161 4.468719 0.000000 2.603511 4.943436 2.546212 3.504460 3.638527 1.401064 3.461133 4.797494 0.000000 2.797134 6.215365 2.513059 3.838951 1.405105 3.144026 5.029345 2.421078 3.941667 0.000000 3.664329 5.094356 2.532770 3.191850 2.988723 1.402862 3.827562 3.536937 2.425074 3.696843 0.000000 5.081275 1.498307 4.999318 3.814382 6.322386 5.388036 2.472594 6.704916 5.550427 7.439421 6.078424 0.000000 1.441212 4.319772 2.461116 2.968461 2.974156 3.703366 3.438385 3.961358 4.030538 3.268768 4.938070 5.264336 0.000000 4.778195 6.608952 3.846463 4.333014 2.425894 4.659091 5.861217 1.399684 5.917884 2.791335 4.561962 8.067877 4.927153 0.000000 3.995473 5.923550 3.830056 4.682708 4.783357 2.424683 4.511722 5.842393 1.397798 4.993131 2.797250 6.357509 5.419240 6.883149 0.000000 4.149892 7.386544 3.808565 4.983101 2.430416 4.405889 6.296671 2.797920 5.247215 1.395426 4.686733 8.684795 4.388764 2.419087 6.177933 0.000000 4.753282 6.047436 3.820253 4.452328 4.310619 2.424780 4.795862 4.862648 2.796340 4.803246 1.397084 6.819914 6.122369 5.761817 2.420224 5.711546 0.000000 6.457482 2.465799 6.269772 4.921349 7.474053 6.724135 3.789353 7.648464 6.995176 8.673783 7.269961 1.509438 6.500912 8.958797 7.758119 9.845325 8.003615 0.000000 4.976158 7.558008 4.332974 5.184422 2.807063 5.035883 6.649705 2.425559 6.109405 2.420840 5.056658 8.963768 5.107781 1.396975 7.031797 1.399636 6.142005 9.974548 0.000000 4.887910 6.415691 4.329667 5.071130 5.057970 2.802170 5.086623 5.872326 2.423248 5.360460 2.423879 6.947378 6.325546 6.819939 1.398039 6.384067 1.398935 8.230706 7.049520 0.000000 6.874422 2.972516 6.710163 5.291425 7.738446 7.425324 4.440801 7.766562 7.839343 8.946135 8.002218 2.524586 6.642940 8.980549 8.749124 10.014918 8.892531 1.403440 10.032299 9.238913 0.000000 7.553930 3.606005 7.287233 5.967489 8.535146 7.520621 4.775217 8.690998 7.710830 9.755683 7.919862 2.524491 7.749164 10.013570 8.272061 10.946977 8.464045 1.402166 11.065274 8.631534 2.425981 0.000000 8.247285 4.295086 8.024103 6.561894 8.985312 8.730913 5.781042 8.890452 9.181939 10.226578 9.214991 3.808438 7.977488 10.045377 10.046327 11.241730 10.073870 2.425816 11.161447 10.464844 1.396567 2.797962 0.000000 8.822063 4.756214 8.513711 7.119378 9.680862 8.814307 6.042993 9.709427 9.074705 10.942541 9.146567 3.809097 8.918994 10.979466 9.636749 12.080124 9.701465 2.425220 12.099051 9.936461 2.796545 1.398225 2.420432 0.000000 9.129870 5.036967 8.841263 7.378779 9.884939 9.357673 6.469804 9.801743 9.737310 11.157981 9.736090 4.312401 9.021969 10.996416 10.447652 12.217270 10.443750 2.803059 12.145636 10.782858 2.423246 2.424323 1.399200 1.397992 0.000000 2.787877 2.578623 2.185078 1.110190 2.778649 3.487555 2.175034 2.913693 4.443275 4.008386 4.173039 4.009521 2.729576 4.184695 5.699950 5.007113 5.490789 4.942860 5.080925 6.141247 5.014267 6.136360 6.243594 7.176075 7.224948 0.000000 3.410816 2.820252 2.182641 1.106364 2.846767 2.783313 2.180942 2.795832 3.954827 4.223163 2.930052 4.194886 4.002180 4.146629 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0.000000 5.711222 7.019188 4.787637 4.982383 3.449257 5.732573 6.510477 2.177676 7.039352 3.913038 5.614985 8.494908 5.585399 1.096057 8.045379 3.437529 6.834984 9.202595 2.177563 7.965310 8.820642 10.482533 9.794017 11.318746 11.009096 4.632351 4.715147 7.047521 6.974559 6.805887 2.486484 7.397502 5.008640 4.777801 8.808678 9.038090 5.760859 4.764596 6.534960 0.000000 4.707841 6.619006 4.759101 5.607936 5.769004 3.444052 5.302135 7.039356 2.175658 5.725486 3.913561 6.948863 6.114050 8.066828 1.096239 6.945906 3.437030 8.444911 8.032693 2.178474 9.388487 9.085502 10.757103 10.495746 11.263659 6.596111 5.914417 4.471752 5.245067 6.972455 7.394150 2.517502 4.945859 5.010170 6.844464 6.456736 6.646347 6.757022 6.240514 9.048781 0.000000 4.951084 8.476858 4.714267 6.021188 3.451942 5.065137 7.293424 3.917538 5.719392 2.173807 5.311352 9.748598 5.232669 3.436592 6.501064 1.095943 6.150212 10.942088 2.181585 6.703669 10.970022 12.200440 12.231661 13.350052 13.368472 6.146187 6.223179 7.492866 7.345110 8.636526 5.012120 5.904795 2.508870 5.177498 9.721473 10.056556 6.130933 4.492365 5.660738 4.345868 7.207127 0.000000 5.847998 6.592025 4.731258 5.196119 5.045312 3.448509 5.626189 5.628808 3.920681 5.329838 2.174830 7.447175 7.169393 6.382688 3.437470 6.122593 1.096046 8.640164 6.611627 2.181390 9.338921 9.313708 10.560614 10.542532 11.119635 6.198798 4.652954 4.883667 6.327300 6.301321 5.823467 5.013421 5.278937 2.497494 7.934774 7.030451 7.520974 7.365175 7.887462 7.055764 4.346434 6.632240 0.000000 6.101226 8.667681 5.490790 6.311514 3.946336 6.172637 7.808147 3.446127 7.224703 3.442451 6.138231 10.093229 6.080348 2.180112 8.107592 2.184736 7.159819 11.033628 1.095850 8.087698 10.800696 12.331804 11.898016 13.307909 13.112415 6.158523 6.252516 8.195763 8.072080 8.620503 4.337626 7.525297 4.351491 5.553958 10.241146 10.542947 6.661446 5.133340 6.771828 2.512240 8.992277 2.517284 7.419415 0.000000 6.067239 7.271496 5.484883 6.165635 6.189320 3.941381 6.128072 7.181782 3.448254 6.224185 3.443427 7.768882 7.528995 8.065987 2.182616 7.225586 2.183056 9.130459 8.091592 1.095958 10.071074 9.668565 11.364547 11.012458 11.799910 7.249416 6.009384 5.174002 6.503875 7.268267 7.478075 4.357774 5.723045 4.345567 8.011273 7.160456 7.990974 7.969324 7.948015 8.918672 2.514369 7.527947 2.516519 8.957490 0.000000 6.131533 2.611171 5.918819 4.479857 6.778731 6.842227 3.913422 6.590252 7.464690 8.102681 7.405813 2.738672 5.796407 7.766677 8.509798 9.082239 8.453277 2.165198 8.939404 8.963718 1.095245 3.426399 2.189372 3.919516 3.451426 3.978918 4.747259 4.766089 4.111545 2.836804 5.716848 7.336382 8.478164 7.256265 3.054156 3.787476 4.744552 6.312051 6.420802 7.901409 9.139618 10.095241 9.047288 9.863594 9.879419 0.000000 7.890254 4.052915 7.659554 6.419863 8.985798 7.746658 5.089643 9.228824 7.840729 10.194722 8.105018 2.755893 8.236550 10.594013 8.278449 11.441783 8.523554 2.178482 11.628198 8.608910 3.436721 1.097579 3.917415 2.178154 3.442551 6.677114 6.501606 5.035081 5.353456 4.140072 8.486144 7.840255 10.237863 8.327027 3.282474 2.385080 7.454540 9.084868 8.679172 10.936437 8.600840 12.364865 9.020349 12.667788 9.159281 4.331006 0.000000 8.643412 4.963117 8.390515 6.911017 9.142920 9.291527 6.369216 8.758959 9.935169 10.494320 9.726638 4.733109 8.212991 9.799223 10.910552 11.374476 10.715467 3.449067 11.064170 11.276642 2.176591 3.916209 1.096354 3.438376 2.179684 6.365841 7.010312 7.116604 6.596754 4.926710 7.788957 9.830757 10.942331 9.479982 5.093428 5.581454 7.129331 8.647660 8.790734 9.731187 11.525516 12.413519 11.196884 11.902074 12.134117 2.523572 5.013756 0.000000 9.959313 5.844293 9.688916 8.294303 10.874410 9.964896 7.142743 10.880669 10.206656 12.175235 10.257858 4.732240 10.078160 12.160985 10.714931 13.328755 10.757610 3.450944 13.327828 10.980916 3.920520 2.178303 3.439438 1.096117 2.180120 8.319376 8.293182 7.286829 7.424353 5.770370 9.998099 10.198269 12.346937 10.313688 5.222257 4.727484 9.154087 10.833946 10.546478 12.323615 11.085455 14.313970 11.162225 14.309883 11.538334 5.015568 2.504610 4.346862 0.000000 10.276339 6.194128 9.996179 8.498119 10.948320 10.614429 7.647977 10.692504 11.091231 12.310716 10.949469 5.467743 10.076966 11.830433 11.845194 13.308389 11.706458 3.943056 13.093301 12.138912 3.446186 3.444207 2.183525 2.181671 1.095989 8.204501 8.506403 8.118015 7.918103 6.079905 9.717623 11.036928 12.654745 10.808937 5.912788 5.932289 9.031661 10.661586 10.601024 11.814103 12.352250 14.343666 12.117304 13.984801 12.847938 4.360420 4.348514 2.514045 2.514228 0.000000 0.3371048 0.0979960 0.0845027 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 284 284 284 284 285 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20100 NPrTT= 102075 LenC2= 16552 LenP2D= 50738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.54D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 282 282 282 283 283 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1019.61504412235 -1019.76053929383 -0.145495171479 -1019.98499308307 -0.224453789241 -1019.98750268207 -0.002509599000 -1019.99671141827 -0.009208736204 -1019.99727275590 -0.000561337627 -1019.99730166339 -0.000028907488 -1019.99730804158 -0.000006378187 -1019.99729487612 0.000013165456 -1019.99730431880 -0.000009442685 -1019.99730345618 0.000000862626 -1019.99730448799 -0.000001031813 -1019.99730449372 -0.000000005726 -1019.99730449385 -0.000000000131 -1019.99730449397 -0.000000000126 -1019.99730449392 0.000000000054 -1019.99730449 16 1.015600685752e+03 -6.438608955138e+03 2.369487625919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 402653184 MDV= 402467875 LenX= 402467875 LenY= 402377434 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. 1.37956199e-03 -1.94998545e-01 -2.80680656e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002501477 0.009178059 0.007716933 -0.003661563 0.013682582 0.007812061 -0.001922687 0.001951400 -0.003827194 0.001739340 -0.002660195 -0.000456348 0.006739269 0.004204387 0.000873886 0.001563127 -0.006441732 -0.001091635 0.004101224 -0.010114925 0.003723245 0.004783195 -0.001623622 -0.004433340 0.002379944 -0.000025392 0.011515788 -0.002795160 0.005245550 0.006498020 0.000671276 -0.003085396 -0.003862752 -0.004838935 -0.007866665 0.006761190 -0.000306823 0.005315092 0.006200741 0.001190515 -0.005780086 -0.007921839 -0.000290579 0.006400749 0.004910589 -0.007222661 0.001081261 0.005294523 -0.001529830 0.001214239 -0.009790575 -0.009012482 0.008179797 0.004718176 -0.007933367 -0.006592954 -0.003446113 -0.002350984 0.010480349 -0.002663717 -0.005108456 -0.006772799 0.003271216 -0.000343746 0.003977230 -0.000703748 0.001899992 -0.009723961 0.000608571 0.007582682 0.006828814 -0.004496194 0.009324905 -0.002872826 -0.003493646 0.001094238 0.002659664 0.000717239 0.000206518 0.001880128 -0.000318816 0.001543095 0.001496012 -0.001114036 0.001838560 -0.001173701 -0.005798489 0.001277886 -0.001014478 -0.004957115 0.003830828 -0.000379928 -0.001410547 -0.000236762 -0.001010868 -0.001159710 0.000389366 0.001109009 0.001301681 -0.000601730 -0.003611612 -0.003010114 -0.001861509 0.000958917 -0.003802290 0.000218512 0.001396074 -0.002625158 0.007030310 -0.006254883 0.001826486 -0.003192472 -0.008647498 -0.000276960 0.001773122 -0.006393637 0.005669398 0.000374662 -0.003198709 -0.004057610 0.000089841 0.003896311 0.003507342 -0.004369290 0.000054900 0.002499079 -0.001294415 0.001133006 -0.004999438 -0.003893788 -0.003289789 -0.001638268 -0.001373531 0.005257404 -0.001655408 -0.002575968 -0.001135367 0.001274797 -0.002491999 0.005429580 0.000053296 0.001452071 -0.004934162 0.000390167 0.003543901 0.003233885 -0.002212024 0.005071835 -0.001639216 -0.001921342 0.013682582 0.004519673 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1020.00763417468 -1020.00766875927 -0.000034584584 -1020.00766867034 0.000000088929 -1020.00766891711 -0.000000246771 -1020.00766894011 -0.000000023000 -1020.00766894394 -0.000000003835 -1020.00766894411 -0.000000000166 -1020.00766894412 -0.000000000016 -1020.00766894 8 1.014574561448e+03 -6.391317394282e+03 2.346458324070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 402653184 MDV= 402467875 LenX= 402467875 LenY= 402377434 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.761213 -13.978404 -9.968420 -9.930474 -9.920652 -9.914934 -9.912710 -9.910296 -9.908501 -9.908195 -9.908012 -9.907373 -9.906717 -9.902445 -9.902132 -9.901581 -9.901120 -9.900546 -9.900487 -9.900174 -9.900160 -9.899549 -9.897411 -9.894612 -9.894399 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13239 0.85933 0.94041 0.93902 1.33743 1.08723 0.98159 0.48194 0.30190 0.25068 1.15937 0.83096 0.83328 0.77146 0.89596 1.17419 0.96923 0.09545 0.43771 0.13218 1.17448 0.81362 0.73388 0.62763 0.89876 0.90039 0.70500 0.02630 0.00485 -0.01288 1.17426 0.81407 0.71970 0.67238 0.85629 0.90960 0.90507 0.09190 0.18132 0.19170 1.17440 0.81383 0.74927 0.45298 0.89821 0.85203 0.83106 -0.15935 -0.04129 0.05084 1.17440 0.81386 0.75133 0.44975 0.77757 0.88524 0.91874 0.20086 -0.14525 -0.19017 1.17430 0.81417 0.72603 0.65569 0.79772 0.90805 0.92814 0.01597 0.17339 0.20357 1.17437 0.81400 0.74916 0.57127 0.93287 0.85677 0.82859 0.16819 0.12106 0.20985 1.17438 0.81401 0.75092 0.56476 0.76188 0.90311 0.95012 0.22734 0.02083 0.24684 1.17438 0.81398 0.75295 0.55490 0.90570 0.87562 0.83116 0.03199 0.18613 0.22246 1.17437 0.81400 0.75060 0.54506 0.77414 0.92616 0.91783 0.22817 0.10680 0.15129 1.17430 0.81419 0.72881 0.67462 0.83083 0.89347 0.92017 0.05208 0.18488 0.20540 1.17434 0.81431 0.74554 0.68629 0.94973 0.77737 0.90911 0.19029 0.10449 0.18596 1.17441 0.81409 0.75278 0.53811 0.90648 0.86833 0.83052 -0.03214 0.18615 0.20584 1.17442 0.81413 0.75371 0.52939 0.76282 0.92100 0.91949 0.23551 0.09147 0.02340 1.17441 0.81412 0.75413 0.53585 0.92988 0.85483 0.82117 0.14542 0.05992 0.14713 1.17441 0.81412 0.75411 0.53179 0.76609 0.90811 0.93094 0.24017 -0.01343 0.13369 1.17442 0.81398 0.75648 0.41000 0.89366 0.91617 0.76546 -0.11553 -0.22844 0.19117 1.17442 0.81415 0.75524 0.54224 0.91824 0.86320 0.81992 0.08130 0.13038 0.14369 1.17442 0.81416 0.75442 0.53949 0.76749 0.92666 0.90863 0.24144 0.12817 -0.00789 1.17439 0.81403 0.75187 0.55879 0.92737 0.92060 0.76294 0.13682 0.10883 0.23187 1.17440 0.81406 0.75145 0.55143 0.90545 0.93276 0.77230 0.07956 0.21600 0.24062 1.17442 0.81414 0.75513 0.51990 0.90337 0.93629 0.76254 -0.02488 0.15024 0.23333 1.17442 0.81415 0.75551 0.51784 0.91591 0.92099 0.76501 0.10847 0.01280 0.23843 1.17442 0.81418 0.75525 0.52863 0.92044 0.91268 0.76874 0.12749 0.00053 0.24183 0.51239 0.25916 0.51362 0.27603 0.51299 0.27239 0.51403 0.25961 0.50579 0.24728 0.51929 0.22846 0.51172 0.20414 0.51359 0.22633 0.51629 0.24347 0.51227 0.26459 0.51334 0.28990 0.51399 0.27105 0.51112 0.25969 0.51378 0.25752 0.51627 0.25921 0.51641 0.26043 0.51603 0.25766 0.51641 0.26032 0.51588 0.25581 0.51614 0.25832 0.51239 0.21778 0.51641 0.25169 0.51644 0.26082 0.51642 0.26003 0.51618 0.25788 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 O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.311918 -0.299785 0.127962 -0.516285 0.378017 0.363661 -0.397030 -0.426121 -0.414202 -0.349271 -0.388440 -0.478760 -0.537429 -0.244566 -0.225352 -0.236875 -0.240007 0.422635 -0.242771 -0.246979 -0.387493 -0.438029 -0.224466 -0.223530 -0.244186 0.228451 0.210351 0.214625 0.226355 0.246935 0.252244 0.284135 0.260082 0.240248 0.223140 0.196753 0.214958 0.229190 0.228700 0.224519 0.223163 0.226306 0.223274 0.228306 0.225539 0.269830 0.231900 0.222736 0.223544 0.225937 0.00000 -1.58126936e-01 -2.16804678e-01 -2.74890613e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4019 -0.5511 -0.6987 0.9764 -145.5664 -136.7084 -144.6705 4.7425 -1.3445 1.3428 -3.2513 5.6067 -2.3554 4.7425 -1.3445 1.3428 6.5495 24.5772 6.6994 -9.9113 -15.4468 -24.9609 -27.1095 3.8634 -13.3758 -1.0047 -12248.9805 -3113.7221 -1019.0401 229.0561 -292.4330 -83.5880 58.6269 23.0740 -35.6475 -2490.4085 -2504.7582 -679.4227 46.9713 55.1771 -0.8012 0 -1020.0076689 7.878E-9 2.437E-5 -2.4172394,4.1684184,-1.751179,3.5259322,-0.9996066,0.9983293 C01 [X(C23H25N1O1)] -0.1581269 -0.2168047 -0.2748906 @ 0.000021256 0.000037850 -0.000107724 0.000060375 0.000109286 0.000016441 -0.000052648 0.000013924 0.000097859 0.000039079 -0.000010141 0.000026817 0.000032410 -0.000039227 -0.000027045 -0.000000568 0.000015878 -0.000043122 0.000041609 -0.000028356 -0.000032055 -0.000005128 0.000021609 0.000013309 -0.000004177 0.000023036 0.000016970 -0.000010212 0.000000946 0.000012089 -0.000004533 0.000000572 0.000012258 -0.000057680 -0.000078765 -0.000068093 0.000011819 -0.000097433 0.000013955 -0.000021148 -0.000002720 -0.000006986 0.000004502 -0.000000860 0.000011903 -0.000008747 0.000013614 0.000003152 -0.000005805 0.000020322 0.000005780 0.000018565 -0.000009034 -0.000002039 0.000005583 -0.000005823 -0.000004543 0.000004082 -0.000003506 -0.000007477 0.000011680 -0.000010110 -0.000000084 -0.000013067 0.000014287 -0.000004579 -0.000011197 -0.000010119 -0.000008646 0.000014598 -0.000009708 0.000004771 -0.000000543 0.000007963 -0.000005942 -0.000015129 -0.000009269 0.000021555 -0.000003245 0.000004111 0.000001394 -0.000007382 -0.000002256 0.000008666 -0.000007004 -0.000007381 0.000010297 -0.000027580 -0.000022212 0.000037242 -0.000008599 -0.000003394 -0.000004112 0.000001372 0.000001244 -0.000004431 0.000000196 0.000000856 -0.000001969 -0.000001931 0.000004143 0.000007359 -0.000009037 0.000005091 0.000012206 0.000006180 0.000005675 0.000015628 0.000002237 0.000022687 -0.000015240 0.000011618 0.000019312 0.000001080 -0.000004595 0.000003185 -0.000003608 -0.000003963 0.000003962 0.000000154 0.000002299 -0.000000981 0.000001858 0.000001985 0.000000765 0.000001521 0.000000697 0.000005504 0.000006375 0.000001350 0.000003376 -0.000001937 0.000001057 -0.000000046 0.000003252 -0.000011885 0.000008187 -0.000007035 0.000001856 -0.000007246 0.000004389 0.000004518 0.000001546 0.000001476 -0.000002220 -0.000006462 -0.000007024 -0.000002901 -0.000003882 -0.000006065 306.2521999999998 AuxInfo=1/0/N:13,25,19,20,23,24,14,16,15,17,21,22,8,10,9,11,4,7,12,18,5,6,3,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3/rA:50ONCCC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2s4;s5;s6;s5;s6;s2;s1;s8;s9;s10;s11;s12;s14s16;s15s17;s18;s18;s21;s22;s23s24;s4;s4;s7;s7;s2;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000187770 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C23H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2521999999998 0 1 AuxInfo=1/0/N:13,25,19,20,23,24,14,16,15,17,21,22,8,10,9,11,4,7,12,18,5,6,3,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3/rA:50ONCCC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2s4;s5;s6;s5;s6;s2;s1;s8;s9;s10;s11;s12;s14s16;s15s17;s18;s18;s21;s22;s23s24;s4;s4;s7;s7;s2;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22447.inp" -scrdir="/scratch/" chk=000187770-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000187770 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000107 0.000024 0.016446 0.005229 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.948445e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2010.2768537606 300 700 300 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 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 0 306.2521999999998 AuxInfo=1/0/N:13,25,19,20,23,24,14,16,15,17,21,22,8,10,9,11,4,7,12,18,5,6,3,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3/rA:50ONCCC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2s4;s5;s6;s5;s6;s2;s1;s8;s9;s10;s11;s12;s14s16;s15s17;s18;s18;s21;s22;s23s24;s4;s4;s7;s7;s2;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.295074 0.000000 1.493128 3.877038 0.000000 2.496855 2.473210 1.556090 0.000000 2.471177 5.053350 1.546066 2.586888 0.000000 2.407767 4.448047 1.544052 2.539270 2.530392 0.000000 2.967774 1.480998 2.589800 1.539516 3.965570 3.067235 0.000000 3.636861 5.238412 2.612718 2.952037 1.416059 3.659449 4.487371 0.000000 2.691723 5.009705 2.585291 3.553683 3.686402 1.415377 3.567037 4.953980 0.000000 2.952079 6.337688 2.540547 3.892893 1.420630 3.059536 5.122963 2.438104 3.887986 0.000000 3.743056 4.993651 2.557008 3.185522 3.031627 1.418249 3.838946 3.809106 2.441585 3.555774 0.000000 5.237381 1.480347 5.068737 3.827203 6.381241 5.437311 2.487113 6.682827 5.687282 7.586982 6.035059 0.000000 1.464984 4.558383 2.500409 3.026460 2.982554 3.777193 3.557572 3.774784 4.151288 3.485968 5.012302 5.504285 0.000000 4.781164 6.610287 3.904818 4.366628 2.460782 4.818719 5.901692 1.415636 6.070372 2.816998 4.814455 8.066179 4.774595 0.000000 4.102022 5.952833 3.882177 4.733766 4.845345 2.454673 4.613520 6.056423 1.414326 4.908522 2.817345 6.470562 5.559452 7.091606 0.000000 4.277299 7.508277 3.853503 5.047971 2.462307 4.377930 6.394593 2.821610 5.232595 1.409185 4.616774 8.825934 4.543126 2.441900 6.137080 0.000000 4.857567 5.934920 3.863788 4.461902 4.369636 2.458853 4.823571 5.162860 2.824673 4.653570 1.411440 6.773404 6.228483 6.053089 2.441811 5.625411 0.000000 6.573388 2.493523 6.347503 4.959123 7.526114 6.827346 3.835903 7.608693 7.180383 8.810813 7.314019 1.525055 6.646902 8.928151 7.951361 9.969046 8.066833 0.000000 5.045476 7.631288 4.395082 5.244964 2.850486 5.116290 6.729172 2.452103 6.192843 2.448427 5.162115 9.042707 5.103526 1.411578 7.132734 1.416291 6.261884 10.027160 0.000000 5.007065 6.367471 4.388966 5.110242 5.130296 2.845423 5.157704 6.151592 2.454333 5.240115 2.449483 6.975831 6.463295 7.093002 1.413218 6.317533 1.415005 8.367231 7.171842 0.000000 6.849328 2.930656 6.615419 5.153150 7.591034 7.362777 4.353322 7.460404 7.890306 8.921945 7.861802 2.557965 6.652870 8.677832 8.813373 9.959238 8.782516 1.418561 9.856095 9.228333 0.000000 7.788222 3.731397 7.545407 6.192833 8.779024 7.840653 4.980892 8.890248 8.081890 10.049171 8.230708 2.555204 7.963675 10.217934 8.676745 11.237454 8.809795 1.417257 11.319351 9.024582 2.441374 0.000000 8.229682 4.308907 7.974139 6.486610 8.873128 8.736863 5.752835 8.621729 9.290659 10.224637 9.167924 3.857673 7.954525 9.764503 10.185765 11.202324 10.068288 2.458381 10.999844 10.551150 1.412578 2.819863 0.000000 9.028803 4.892708 8.764624 7.343730 9.912538 9.146671 6.244536 9.889490 9.456611 11.225466 9.490227 3.858557 9.081797 11.160218 10.070378 12.356523 10.095962 2.461077 12.332462 10.376584 2.824422 1.414036 2.444144 0.000000 9.227228 5.129451 8.957085 7.474036 9.958619 9.549163 6.572950 9.773665 10.001668 11.308769 9.915431 4.371790 9.081992 10.958816 10.759270 12.344628 10.673181 2.847067 12.190690 11.078555 2.452510 2.450021 1.415176 1.413944 0.000000 2.819012 2.627285 2.201420 1.106372 2.801792 3.505129 2.156168 2.817271 4.497552 4.137967 4.171229 4.020636 2.777200 4.146618 5.755857 5.133547 5.502324 4.933001 5.143196 6.183366 4.826706 6.276468 6.095456 7.301325 7.228338 0.000000 3.443183 2.757366 2.177714 1.108457 2.839834 2.764102 2.174311 2.878588 3.968933 4.190001 2.877653 4.154899 4.048962 4.228002 4.941527 5.209537 4.114330 5.143762 5.230463 5.007136 5.337832 6.284506 6.587427 7.380025 7.515398 1.778517 0.000000 3.331833 2.174469 2.853433 2.185915 4.306032 2.721378 1.115926 4.979150 3.006067 5.335311 3.349259 2.806838 4.261509 6.379340 3.800882 6.657620 4.074558 4.240897 7.109529 4.273229 5.022568 5.156469 6.391568 6.500503 7.033002 3.085421 2.513196 0.000000 2.573138 2.107546 2.796791 2.173404 4.218792 3.388683 1.106707 4.912575 3.572408 5.212150 4.452268 2.705887 3.000663 6.292189 4.720668 6.523684 5.414342 4.094593 6.991592 5.532405 4.591204 5.252701 5.999654 6.522187 6.841794 2.532466 3.087200 1.781178 0.000000 4.886594 1.030808 4.170612 2.678303 5.187757 4.639944 2.092901 5.179624 5.377487 6.536889 4.894150 2.083558 5.227806 6.503306 6.213774 7.626672 5.795863 2.705887 7.617862 6.402682 3.060880 3.797003 4.295071 4.852058 5.060212 2.882520 2.529455 2.541230 2.983464 0.000000 3.961854 4.546709 2.850230 2.571787 2.185451 3.951189 4.068478 1.094758 5.287932 3.438602 4.039256 6.023222 4.020556 2.167359 6.392638 3.916177 5.404758 6.803965 3.434509 6.449207 6.573313 8.077842 7.675392 9.002248 8.828008 2.271382 2.315445 4.660516 4.633582 4.371296 0.000000 2.265981 5.041010 2.775115 3.743772 3.953347 2.164489 3.589600 5.278140 1.092858 4.093224 3.426778 5.601251 3.615774 6.405498 2.187141 5.464756 3.917453 7.112121 6.489839 3.449028 7.791931 8.052567 9.202950 9.426809 9.944587 4.529477 4.415678 3.221578 3.256189 5.597744 5.622536 0.000000 2.730247 6.555160 2.697611 4.225260 2.170987 2.866237 5.206052 3.426706 3.302262 1.095644 3.577189 7.668032 3.500122 3.912617 4.259978 2.178759 4.481042 8.997448 3.443757 4.776928 9.241603 10.186616 10.594165 11.431159 11.619524 4.616671 4.653272 5.282631 5.150783 6.861356 4.341065 3.398517 0.000000 4.152244 5.039675 2.746532 3.127714 2.809187 2.181108 4.081980 3.186413 3.436700 3.517486 1.096928 6.238455 5.216643 4.103373 3.914000 4.367496 2.173618 7.375628 4.620988 3.440294 7.767218 8.340702 9.008442 9.511909 9.816301 3.961821 2.531106 3.798076 4.830740 4.774843 3.330322 4.332523 3.858743 0.000000 4.960393 2.092118 5.115305 4.071758 6.481133 5.560257 2.672137 6.922780 5.624587 7.582569 6.382395 1.110286 5.106546 8.303652 6.484519 8.856323 7.147339 2.164632 9.181369 7.197304 3.004659 3.125962 4.282180 4.369477 4.840014 4.191109 4.651872 3.080169 2.413422 2.967789 6.373259 5.327348 7.562695 6.695798 0.000000 5.580716 2.178511 5.344758 4.241731 6.739774 5.392800 2.813080 7.153099 5.489998 7.883241 5.875993 1.118645 6.095610 8.556115 6.047968 9.171570 6.395494 2.166160 9.475296 6.478423 3.451936 2.638256 4.615529 4.045646 4.857321 4.681967 4.449840 2.672800 3.122793 2.535719 6.552748 5.501977 7.873624 6.192527 1.779266 0.000000 2.143236 3.806579 2.850093 2.763635 3.495190 4.205523 3.101469 4.001638 4.668343 4.305091 5.364786 4.724497 1.108339 5.101638 6.067736 5.337136 6.617050 5.732757 5.684815 6.920862 5.628771 7.085081 6.898944 8.133335 8.056958 2.253910 3.809892 4.010950 2.537171 4.525378 3.945427 4.178944 4.454423 5.482139 4.328189 5.456726 0.000000 2.138418 5.233499 2.770275 3.412525 2.629815 4.147697 4.301127 3.213148 4.732935 2.990543 5.218981 6.330192 1.107544 3.971546 6.120807 3.787713 6.504238 7.387792 4.222055 6.893399 7.251843 8.746798 8.498285 9.807873 9.701932 3.007264 4.273495 5.023346 3.935315 5.766787 3.620775 4.341935 3.246682 5.249486 6.033203 6.960949 1.807065 0.000000 2.050327 5.283762 3.396664 4.010333 3.911650 4.452430 4.281187 4.798218 4.512312 4.134663 5.783209 6.022383 1.101800 5.697788 5.862698 5.143823 6.888803 7.181020 5.851632 6.928408 7.233932 8.450043 8.519464 9.575499 9.610412 3.813343 5.067110 4.903695 3.505757 6.060080 5.109729 3.751039 3.918820 6.117176 5.444446 6.585586 1.800682 1.803466 0.000000 5.711223 7.019188 4.787637 4.982384 3.449258 5.732573 6.510477 2.177677 7.039352 3.913038 5.614985 8.494908 5.585399 1.096057 8.045380 3.437530 6.834984 9.202595 2.177564 7.965310 8.820641 10.482533 9.794018 11.318746 11.009096 4.632351 4.715146 7.047522 6.974560 6.805887 2.486485 7.397502 5.008641 4.777802 8.808679 9.038090 5.760859 4.764596 6.534960 0.000000 4.707841 6.619006 4.759102 5.607935 5.769004 3.444052 5.302135 7.039356 2.175658 5.725486 3.913561 6.948862 6.114050 8.066829 1.096239 6.945906 3.437031 8.444911 8.032694 2.178474 9.388486 9.085501 10.757103 10.495745 11.263659 6.596111 5.914418 4.471752 5.245067 6.972455 7.394151 2.517502 4.945859 5.010170 6.844464 6.456736 6.646347 6.757022 6.240513 9.048781 0.000000 4.951084 8.476858 4.714268 6.021189 3.451943 5.065137 7.293424 3.917539 5.719393 2.173807 5.311352 9.748598 5.232670 3.436593 6.501065 1.095944 6.150212 10.942088 2.181585 6.703670 10.970022 12.200441 12.231662 13.350053 13.368473 6.146187 6.223179 7.492867 7.345111 8.636526 5.012120 5.904795 2.508871 5.177499 9.721474 10.056557 6.130934 4.492365 5.660738 4.345869 7.207128 0.000000 5.847997 6.592025 4.731259 5.196119 5.045312 3.448509 5.626188 5.628808 3.920681 5.329838 2.174830 7.447175 7.169393 6.382688 3.437470 6.122593 1.096045 8.640164 6.611627 2.181391 9.338920 9.313708 10.560615 10.542532 11.119636 6.198798 4.652954 4.883668 6.327300 6.301321 5.823467 5.013421 5.278937 2.497494 7.934774 7.030451 7.520974 7.365175 7.887461 7.055764 4.346435 6.632240 0.000000 6.101227 8.667681 5.490791 6.311515 3.946337 6.172637 7.808147 3.446128 7.224704 3.442451 6.138231 10.093229 6.080348 2.180112 8.107593 2.184737 7.159819 11.033628 1.095851 8.087698 10.800695 12.331804 11.898016 13.307909 13.112415 6.158523 6.252516 8.195763 8.072081 8.620503 4.337627 7.525297 4.351492 5.553958 10.241146 10.542947 6.661447 5.133340 6.771828 2.512240 8.992278 2.517284 7.419415 0.000000 6.067239 7.271496 5.484883 6.165634 6.189320 3.941380 6.128072 7.181782 3.448254 6.224185 3.443427 7.768883 7.528995 8.065987 2.182616 7.225585 2.183057 9.130460 8.091591 1.095958 10.071073 9.668564 11.364547 11.012458 11.799910 7.249415 6.009383 5.174002 6.503876 7.268267 7.478075 4.357774 5.723045 4.345566 8.011273 7.160457 7.990974 7.969323 7.948014 8.918672 2.514370 7.527947 2.516519 8.957490 0.000000 6.131533 2.611171 5.918819 4.479857 6.778731 6.842227 3.913423 6.590252 7.464690 8.102682 7.405813 2.738672 5.796407 7.766677 8.509798 9.082239 8.453277 2.165198 8.939404 8.963718 1.095245 3.426399 2.189372 3.919515 3.451426 3.978919 4.747260 4.766090 4.111545 2.836804 5.716848 7.336383 8.478165 7.256265 3.054156 3.787476 4.744552 6.312052 6.420802 7.901410 9.139618 10.095242 9.047288 9.863595 9.879419 0.000000 7.890254 4.052915 7.659554 6.419863 8.985797 7.746658 5.089644 9.228824 7.840729 10.194722 8.105018 2.755893 8.236550 10.594013 8.278449 11.441782 8.523555 2.178482 11.628198 8.608910 3.436721 1.097578 3.917414 2.178154 3.442550 6.677114 6.501606 5.035081 5.353456 4.140073 8.486144 7.840256 10.237864 8.327026 3.282473 2.385079 7.454540 9.084868 8.679172 10.936437 8.600840 12.364866 9.020349 12.667788 9.159282 4.331005 0.000000 8.643412 4.963117 8.390515 6.911017 9.142920 9.291527 6.369216 8.758958 9.935169 10.494320 9.726638 4.733109 8.212991 9.799222 10.910551 11.374476 10.715467 3.449066 11.064170 11.276641 2.176591 3.916209 1.096354 3.438376 2.179684 6.365841 7.010312 7.116603 6.596754 4.926709 7.788956 9.830757 10.942331 9.479981 5.093427 5.581453 7.129330 8.647660 8.790735 9.731187 11.525516 12.413519 11.196884 11.902074 12.134117 2.523571 5.013756 0.000000 9.959312 5.844293 9.688916 8.294303 10.874410 9.964897 7.142743 10.880669 10.206656 12.175236 10.257859 4.732240 10.078160 12.160985 10.714931 13.328755 10.757611 3.450944 13.327828 10.980916 3.920520 2.178303 3.439437 1.096117 2.180119 8.319376 8.293183 7.286829 7.424352 5.770370 9.998099 10.198269 12.346938 10.313687 5.222256 4.727484 9.154087 10.833946 10.546478 12.323615 11.085455 14.313971 11.162226 14.309884 11.538334 5.015568 2.504610 4.346861 0.000000 10.276338 6.194128 9.996179 8.498119 10.948320 10.614430 7.647978 10.692503 11.091231 12.310717 10.949469 5.467743 10.076966 11.830433 11.845194 13.308389 11.706458 3.943056 13.093301 12.138912 3.446186 3.444208 2.183525 2.181672 1.095989 8.204502 8.506404 8.118015 7.918102 6.079905 9.717622 11.036928 12.654745 10.808937 5.912788 5.932289 9.031661 10.661586 10.601024 11.814103 12.352250 14.343666 12.117304 13.984801 12.847938 4.360420 4.348514 2.514044 2.514228 0.000000 C23H25NO 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 0 306.2521999999998 AuxInfo=1/0/N:13,25,19,20,23,24,14,16,15,17,21,22,8,10,9,11,4,7,12,18,5,6,3,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3/rA:50ONCCC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2s4;s5;s6;s5;s6;s2;s1;s8;s9;s10;s11;s12;s14s16;s15s17;s18;s18;s21;s22;s23s24;s4;s4;s7;s7;s2;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3371048 0.0979960 0.0845027 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= 20100 NPrTT= 102075 LenC2= 16552 LenP2D= 50738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.54D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 282 282 282 283 283 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1019.64576429914 -1019.77937209384 -0.133607794699 -1019.99031077002 -0.210938676180 -1019.99573112468 -0.005420354663 -1020.00658541755 -0.010854292869 -1020.00744967853 -0.000864260981 -1020.00748322928 -0.000033550744 -1020.00749351678 -0.000010287500 -1020.00765667546 -0.000163158678 -1020.00766410139 -0.000007425929 -1020.00766289017 0.000001211212 -1020.00766436054 -0.000001470371 -1020.00766436865 -0.000000008102 -1020.00766436892 -0.000000000275 -1020.00766436902 -0.000000000098 -1020.00766436905 -0.000000000031 -1020.00766437 16 1.014574583989e+03 -6.391317482169e+03 2.346458380051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292750 IEndB= 292750 NGot= 402653184 MDV= 402467375 LenX= 402467375 LenY= 402376934 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652380 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 4.80D+02 7.40D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.06D+02 1.67D+00. 150 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 3.80D-01 5.40D-02. 150 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 8.02D-05 6.52D-04. 93 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 2.15D-08 1.33D-05. 5 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 1.88D-12 8.24D-08. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 1.54D-15 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.67D-15 Solved reduced A of dimension 701 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.087 1.766 273.259 -5.488 16.272 189.550 443.353 -6.222 512.452 -25.033 58.507 374.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10218.200S 2017-10-11T19:37:58.000+02:00 -18.76121 -13.97840 -9.96842 -9.93047 -9.92065 -9.91493 -9.91271 -9.91030 -9.90850 -9.90820 -9.90801 -9.90737 -9.90672 -9.90245 -9.90213 -9.90158 -9.90112 -9.90055 -9.90049 -9.90017 -9.90016 -9.89955 -9.89741 -9.89461 -9.89440 -0.92885 -0.82152 -0.78210 -0.77035 -0.76778 -0.72449 -0.69157 -0.67636 -0.67226 -0.66787 -0.66709 -0.66065 -0.62780 -0.60114 -0.57644 -0.55403 -0.54058 -0.53848 -0.53583 -0.53294 -0.51878 -0.49797 -0.46902 -0.45880 -0.45543 -0.43314 -0.42908 -0.42081 -0.41251 -0.40531 -0.39903 -0.39524 -0.39393 -0.38929 -0.38277 -0.37563 -0.37395 -0.37086 -0.36780 -0.36513 -0.36194 -0.35353 -0.34713 -0.33698 -0.32426 -0.31897 -0.31653 -0.30988 -0.30748 -0.30571 -0.29920 -0.29604 -0.29174 -0.28816 -0.28631 -0.25514 -0.23208 -0.22813 -0.22040 -0.21986 -0.21464 -0.21122 -0.20546 -0.16717 -0.04562 -0.04035 -0.03434 -0.03241 -0.03189 -0.02806 0.05515 0.07004 0.08222 0.08938 0.09552 0.09610 0.09730 0.10236 0.10474 0.11014 0.11760 0.12645 0.13055 0.13291 0.13641 0.13871 0.14163 0.14255 0.14495 0.14773 0.15194 0.15493 0.15921 0.16005 0.16748 0.17370 0.17423 0.17511 0.18010 0.18745 0.19011 0.19796 0.20465 0.20536 0.21086 0.21413 0.22076 0.22648 0.23103 0.23462 0.24490 0.25039 0.25255 0.26056 0.26793 0.27004 0.27508 0.27765 0.28346 0.28460 0.28815 0.29369 0.29747 0.29957 0.30304 0.31551 0.32317 0.32849 0.33653 0.34362 0.34536 0.34957 0.35274 0.35481 0.35791 0.36277 0.36318 0.36681 0.36893 0.37017 0.37501 0.37717 0.38132 0.39078 0.39423 0.39913 0.40404 0.41015 0.41273 0.41553 0.41681 0.42172 0.42584 0.42675 0.42924 0.43726 0.44016 0.44348 0.44920 0.46139 0.47070 0.47197 0.47716 0.48714 0.48881 0.49301 0.49529 0.50421 0.51553 0.53624 0.54644 0.56072 0.56586 0.58047 0.58707 0.60418 0.60777 0.61559 0.62124 0.62331 0.62890 0.63154 0.63611 0.64426 0.65473 0.66013 0.66484 0.68628 0.69787 0.71734 0.72083 0.73241 0.74448 0.75394 0.77951 0.79320 0.81588 0.86730 0.87724 0.89087 0.89578 0.90616 0.91135 0.91368 0.92516 0.92717 0.93225 0.94308 0.95487 0.95928 0.97715 0.98103 1.00520 1.00711 1.02081 1.03445 1.04105 1.04954 1.05116 1.05600 1.07267 1.07382 1.08602 1.08931 1.11423 1.12054 1.13221 1.14140 1.14932 1.15869 1.17667 1.19214 1.21221 1.21887 1.22875 1.26269 1.26567 1.28373 1.31202 1.32408 1.34083 1.34827 1.36753 1.44244 1.48127 1.48448 1.52258 1.52641 1.60991 1.82217 22.30523 22.34057 22.39424 22.53372 22.53754 22.55485 22.56088 22.56105 22.56746 22.57802 22.59307 22.62525 22.65143 22.65385 22.67045 22.68682 22.68818 22.69662 22.70196 22.73918 22.78208 22.78268 22.79129 31.52911 41.59583 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 O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.311923 -0.299787 0.127983 -0.516300 0.378008 0.363663 -0.397029 -0.426113 -0.414200 -0.349274 -0.388436 -0.478759 -0.537427 -0.244569 -0.225353 -0.236875 -0.240007 0.422634 -0.242771 -0.246980 -0.387491 -0.438034 -0.224465 -0.223531 -0.244185 0.228452 0.210352 0.214625 0.226355 0.246935 0.252243 0.284131 0.260083 0.240247 0.223140 0.196753 0.214957 0.229188 0.228700 0.224520 0.223162 0.226305 0.223274 0.228306 0.225539 0.269830 0.231903 0.222736 0.223544 0.225937 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C C C C C C C C C C C C C C C C -0.311923 -0.052852 0.127983 -0.077495 0.378008 0.363663 0.043951 -0.173870 -0.130069 -0.089191 -0.148188 -0.058865 0.135418 -0.020049 -0.002191 -0.010570 -0.016733 0.422634 -0.014464 -0.021441 -0.117662 -0.206131 -0.001730 0.000013 -0.018248 0.00000 -1.57170951e-01 -2.18043687e-01 -2.74457390e-01 2.84086585e+02 1.76595532e+00 2.73258853e+02 -5.48769484e+00 1.62720977e+01 1.89549777e+02 -4.2320 -0.0006 -0.0006 -0.0003 1.0263 8.3181 15.8918 24.4255 30.1444 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1979 24.3759 30.0708 31.1448 40.1822 53.6501 61.2028 82.0382 101.3400 118.8466 133.2531 154.9411 159.0633 173.9845 211.4765 226.6630 247.6146 265.0445 286.3980 298.3679 320.6240 366.2978 384.4099 398.8462 401.9631 403.4559 407.5219 448.9271 483.7378 505.1807 536.1232 591.9619 615.2380 616.1529 616.8928 624.0520 639.6581 695.0675 703.3082 704.8853 709.0759 715.8694 748.7195 761.7871 772.6606 795.6864 809.5281 854.6155 859.2300 860.1109 874.4014 896.7474 914.6908 931.4564 933.9889 970.2887 979.5739 982.1207 982.3926 989.5328 989.9282 990.0536 996.3906 997.2239 998.5683 1005.4015 1021.4158 1024.8702 1026.4151 1030.5496 1052.0792 1074.2642 1078.7211 1082.5746 1096.2921 1113.4362 1123.1893 1136.4222 1151.2114 1163.8618 1169.4474 1170.8326 1172.2939 1180.2875 1187.3568 1191.6850 1193.7536 1212.1187 1221.6358 1250.9454 1285.7764 1291.2845 1311.1974 1314.2297 1319.4266 1340.0602 1376.5845 1380.4961 1381.4861 1393.6247 1431.9962 1432.9785 1434.9636 1440.1072 1448.4926 1457.3281 1475.3878 1476.6216 1479.1753 1480.2829 1484.3481 1487.0848 1500.3293 1589.5831 1591.0070 1593.8986 1609.1013 1612.4000 1615.0895 2863.8223 2900.7660 2953.2110 2970.9553 2982.9598 3018.9342 3035.9152 3047.3908 3099.8459 3112.5185 3117.0785 3122.2859 3122.3324 3125.6025 3130.6834 3136.1626 3139.1814 3143.8617 3150.2406 3151.3436 3157.4577 3161.8772 3164.2150 3177.6324 3418.5235 4.4569 3.7938 4.6899 3.8345 4.0020 4.1168 4.3947 4.4047 2.6475 2.8319 2.0293 2.0768 3.7312 2.8393 4.0137 2.5645 4.0580 3.3406 3.8138 3.5933 3.4050 3.9392 4.2700 3.3185 3.0145 2.9055 2.9788 3.3674 3.1614 3.4561 3.9785 4.9038 6.0282 6.2956 6.3210 4.2929 4.9570 2.3435 2.3922 1.6982 1.7594 1.5072 1.5627 2.0299 1.8708 1.5986 3.7912 1.2777 1.2480 1.2473 1.8117 3.9333 1.3458 1.5055 1.5569 1.9199 1.3928 1.4207 1.3839 5.8093 5.3941 5.6560 1.5389 1.3283 1.3538 3.1661 3.3044 2.3087 2.4807 2.3594 2.2945 2.0582 1.5723 1.9366 2.1204 2.0093 1.2731 4.0138 1.4715 1.2150 1.0605 1.0565 1.0539 1.1120 1.1211 1.3334 2.1767 2.4008 1.9982 1.5822 1.4312 1.1586 1.3837 1.3422 1.3476 1.4107 3.5743 5.7604 6.4377 2.1881 1.5361 1.8606 1.6693 2.1179 1.2130 1.0654 1.3051 1.2447 1.9740 1.5812 1.5866 1.2668 1.0836 6.0909 6.2389 6.1718 6.0418 6.0302 6.1467 1.0710 1.0697 1.0324 1.0862 1.0614 1.0874 1.1025 1.1003 1.0995 1.0866 1.0853 1.0845 1.0866 1.0878 1.0877 1.0922 1.0937 1.0920 1.0952 1.0958 1.0990 1.1009 1.1013 1.0950 1.0742 0.0006 0.0013 0.0025 0.0022 0.0038 0.0070 0.0097 0.0175 0.0160 0.0236 0.0212 0.0294 0.0556 0.0506 0.1058 0.0776 0.1466 0.1383 0.1843 0.1885 0.2062 0.3114 0.3718 0.3110 0.2870 0.2787 0.2915 0.3998 0.4359 0.5197 0.6737 1.0124 1.3444 1.4082 1.4173 0.9850 1.1950 0.6671 0.6972 0.4971 0.5212 0.4551 0.5161 0.6941 0.6581 0.5963 1.4638 0.5498 0.5429 0.5437 0.8161 1.8636 0.6634 0.7696 0.8002 1.0649 0.7874 0.8074 0.7869 3.3515 3.1144 3.2664 0.9001 0.7782 0.7953 1.8856 2.0312 1.4288 1.5398 1.4763 1.4964 1.3995 1.0780 1.3372 1.5015 1.4677 0.9463 3.0541 1.1490 0.9696 0.8545 0.8533 0.8534 0.9127 0.9312 1.1156 1.8276 2.0783 1.7570 1.4587 1.3940 1.1382 1.4016 1.3659 1.3823 1.4926 3.9906 6.4680 7.2390 2.5039 1.8559 2.2511 2.0251 2.5879 1.4994 1.3332 1.6738 1.5990 2.5447 2.0414 2.0596 1.6505 1.4371 9.0676 9.3047 9.2382 9.2169 9.2370 9.4468 5.1750 5.3033 5.3050 5.6485 5.5643 5.8390 5.9867 6.0201 6.2248 6.2021 6.2129 6.2289 6.2415 6.2614 6.2810 6.3294 6.3503 6.3594 6.4035 6.4117 6.4556 6.4845 6.4969 6.5144 7.3965 0.0581 0.1692 0.0857 0.0900 0.1457 0.2788 0.5832 0.3116 4.1038 1.5612 1.4080 2.4181 1.7555 0.3359 3.6119 4.5440 1.3740 2.2937 6.6679 2.3214 2.9649 0.7981 2.4751 1.3579 0.5945 0.2244 0.1261 12.4360 4.5186 3.8781 8.5131 5.9126 1.4150 0.6769 0.6363 10.2730 21.1320 29.0803 16.5528 73.3961 57.5343 67.8378 61.1885 44.9882 29.2539 16.8003 4.1016 0.2261 0.1603 0.0402 1.8872 20.4333 3.7241 2.6738 3.9323 11.5317 0.0941 0.2593 0.2119 0.2624 1.9029 0.4110 8.5556 0.6216 1.5344 27.8373 28.5798 19.5645 45.9026 9.4332 5.1999 11.4941 9.9446 1.2847 1.1512 16.3432 1.1697 75.3300 5.5377 8.0808 0.4228 0.2148 0.0260 1.8556 3.0805 15.0512 5.5263 0.2089 22.8614 1.2343 8.7774 6.7835 14.8148 3.7961 2.6786 23.6137 1.7206 4.2705 1.5856 1.1643 6.1907 5.5873 15.3739 8.7877 36.7609 3.9729 27.0484 13.6702 20.0346 8.9025 0.5332 8.9634 2.2526 1.8526 0.1647 0.8116 6.9969 3.7162 8.1893 73.8721 79.1380 63.4103 24.3593 18.2769 12.0619 57.4088 42.6113 22.9018 8.3513 4.7088 1.0087 0.9306 3.4867 3.9542 28.1212 33.3176 21.4174 31.3667 33.0848 32.3035 23.1692 21.7445 7.0288 0.6072 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.07 0.00 0.04 -0.01 -0.06 0.09 -0.02 -0.03 0.04 -0.01 -0.07 0.10 -0.03 -0.01 0.02 0.03 -0.02 0.00 0.00 -0.09 0.13 -0.01 -0.04 0.06 0.03 0.00 -0.02 -0.04 0.04 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