Gaussian 09 GINC-KIMIK2019 CBGUSER 000230514 EM64L-G09RevD.01 4-Jan-2018 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 332.26959999999974 0 1 AuxInfo=1/0/N:23,24,27,25,26,20,19,14,21,22,13,11,12,9,16,17,7,8,5,18,15,6,4,10,3,2,1/E:(1,2)(4,5)(9,10)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.3,27.1/rA:49O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s4;s6;s7s8;s1s2;s5;s5;s6;s8;s3;s11s15;s12s15;s10;s13;s14s19;s18;s18;s3;s3;s21;s22;s25s26;s4;s7;s9;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7719.inp" -scrdir="/scratch/" chk=000230514.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 000230514 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 14 14 12 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 10 4 6 10 15 23 24 5 7 28 11 12 8 13 9 29 9 14 30 18 16 31 17 32 19 33 20 34 16 17 35 36 21 22 20 37 38 25 39 26 40 41 42 43 44 45 46 27 47 27 48 49 1.2171 1.5065 1.4402 1.4159 1.4254 1.4892 1.4893 1.5179 1.5096 1.1285 1.4014 1.4025 1.421 1.4073 1.338 1.0876 1.4628 1.4026 1.0898 1.502 1.3924 1.0912 1.3912 1.0927 1.3941 1.0953 1.3946 1.0896 1.4151 1.4155 1.0871 1.0876 1.401 1.3997 1.3993 1.09 1.0873 1.3975 1.0904 1.3984 1.0913 1.1025 1.101 1.1045 1.1012 1.1047 1.1023 1.3994 1.0891 1.3985 1.0889 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 15 15 23 2 2 2 5 5 7 4 4 11 2 2 8 4 4 9 6 6 9 7 7 8 1 1 2 5 5 16 5 5 17 6 6 19 8 8 20 3 3 16 11 11 15 12 12 15 10 10 21 13 13 20 14 14 19 18 18 25 18 18 26 3 3 3 41 41 42 3 3 3 44 44 45 21 21 27 22 22 27 25 25 26 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 6 10 10 23 24 24 5 7 28 7 28 28 11 12 12 8 13 13 9 29 29 9 14 14 8 30 30 2 18 18 16 31 31 17 32 32 19 33 33 20 34 34 16 17 17 15 35 35 15 36 36 21 22 22 20 37 37 19 38 38 25 39 39 26 40 40 41 42 43 42 43 43 44 45 46 45 46 46 27 47 47 27 48 48 26 49 49 118.1697 120.0124 121.8166 116.5382 116.5362 111.478 110.57 112.0582 107.3063 109.9193 109.5821 107.2944 119.8549 121.2494 118.8895 118.8966 121.6958 119.4073 122.4626 114.5897 122.9352 119.7647 119.4836 120.7469 120.5485 122.2634 117.1872 121.6402 121.293 117.0619 120.9326 120.0078 119.0591 120.8993 119.5994 119.5011 120.021 120.4766 119.4956 120.6711 119.4879 119.841 120.6021 120.6368 118.4599 120.3828 119.1446 120.4645 120.4314 119.0582 120.5036 119.3425 119.8438 120.6849 120.7452 119.3719 119.8829 119.6684 120.1892 120.1423 119.4869 120.1677 120.3431 119.4701 120.1566 120.3731 109.4145 113.7716 109.5385 108.5143 106.7716 108.59 113.7859 109.5041 109.4627 108.5179 108.5525 106.7766 120.0858 119.8734 120.0393 120.1098 119.7986 120.0908 120.16 119.8866 119.9527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 10 10 10 4 4 10 10 4 4 6 6 23 23 24 24 15 15 15 24 24 24 15 15 15 23 23 23 2 2 7 7 28 28 2 2 5 5 28 28 4 4 12 12 4 4 11 11 2 2 13 13 2 2 8 8 4 4 29 29 6 6 14 14 6 6 9 9 1 1 2 2 5 5 31 31 5 5 32 32 6 6 33 33 8 8 34 34 3 3 17 17 3 3 16 16 10 10 22 22 10 10 21 21 13 13 37 37 18 18 39 39 18 18 40 40 21 21 47 47 22 22 48 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 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 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 4 4 4 4 4 4 6 6 6 6 10 10 10 10 15 15 15 15 23 23 23 23 23 23 24 24 24 24 24 24 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 14 14 14 14 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 5 7 28 5 7 28 8 13 8 13 1 18 1 18 16 17 16 17 41 42 43 41 42 43 44 45 46 44 45 46 11 12 11 12 11 12 9 29 9 29 9 29 16 31 16 31 17 32 17 32 9 14 9 14 19 33 19 33 8 30 8 30 7 30 7 30 20 34 20 34 21 22 21 22 15 35 15 35 15 36 15 36 20 37 20 37 19 38 19 38 11 35 11 35 12 36 12 36 25 39 25 39 26 40 26 40 14 38 14 38 27 47 27 47 27 48 27 48 26 49 26 49 25 49 25 49 -89.8829 33.1214 150.6524 89.6986 -147.2971 -29.7662 -24.6427 155.5797 155.7838 -23.9938 -177.8012 2.9955 1.7646 -177.4388 26.0637 -160.3371 161.0429 -25.3579 -173.5248 64.9325 -56.7991 49.3243 -72.2184 166.0501 -64.6234 56.9995 173.7393 72.5284 -165.8487 -49.1089 -121.3327 59.5786 114.4289 -64.6598 -3.2502 177.6611 -21.0222 160.2307 102.3491 -76.3981 -138.5602 42.6926 -179.5283 0.7051 -0.4181 179.8153 179.6943 -0.4662 0.597 -179.5635 1.7033 -179.0844 -178.5138 0.6984 179.1658 0.1184 -0.6108 -179.6581 -0.4474 179.9114 178.1952 -1.4459 11.3128 -169.0283 -167.8892 11.7696 -0.3721 179.6679 178.8322 -1.1278 -84.2621 91.643 94.9442 -89.1507 0.3488 179.3134 -179.8825 -0.9178 -0.7058 -179.765 179.4545 0.3954 0.1928 -179.7445 179.2495 -0.6878 -0.048 179.8658 179.9118 -0.1743 173.2985 -5.6524 -0.4377 -179.3886 -173.1192 5.9263 0.6148 179.6603 176.4802 -2.966 0.6104 -178.8358 -176.3489 3.7852 -0.4997 179.6344 0.1412 -179.7727 -179.9218 0.1643 -0.3512 -179.9139 179.094 -0.4687 0.1299 179.794 179.9956 -0.3404 -0.0124 -179.7066 179.5495 -0.1447 0.1241 179.8181 -179.539 0.1551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 294 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= 21321 NPrTT= 109444 LenC2= 18359 LenP2D= 57009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.71D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00071 0.00306 0.00417 0.00547 0.01022 0.01110 0.01356 0.01491 0.01506 0.01616 0.01655 0.01689 0.01756 0.01790 0.01882 0.01993 0.02043 0.02057 0.02068 0.02084 0.02090 0.02100 0.02103 0.02104 0.02106 0.02108 0.02111 0.02120 0.02123 0.02126 0.02140 0.02142 0.02148 0.02160 0.02224 0.02263 0.02395 0.02547 0.04448 0.05921 0.06471 0.06919 0.06983 0.07054 0.07133 0.07358 0.14712 0.15188 0.15420 0.15685 0.15838 0.15894 0.15929 0.15974 0.15995 0.16000 0.16001 0.16002 0.16005 0.16006 0.16021 0.16031 0.16037 0.16053 0.16094 0.16141 0.16169 0.16231 0.18659 0.20084 0.21652 0.21955 0.22048 0.22099 0.22185 0.22674 0.22880 0.22944 0.23660 0.23765 0.24113 0.24886 0.25005 0.25237 0.26461 0.27612 0.29680 0.30236 0.30660 0.31752 0.31991 0.32441 0.32848 0.33051 0.33255 0.33421 0.33450 0.33668 0.33734 0.34235 0.34379 0.34665 0.34703 0.34773 0.34807 0.34844 0.34850 0.34891 0.34918 0.34940 0.34958 0.35095 0.35119 0.35251 0.35503 0.35936 0.37713 0.38319 0.39770 0.41344 0.41663 0.41755 0.42252 0.43487 0.43927 0.44717 0.44964 0.45109 0.45361 0.45704 0.45861 0.46031 0.46214 0.46578 0.48060 0.50101 0.52182 0.56122 0.65058 0.79425 RFO step: Lambda=-1.60244346D-09. 1 2 3 0.00146112 0.00000115 0.00000000 0.00000065 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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 2.39882 2.83050 2.72813 2.67755 2.64514 2.77194 2.77269 2.90795 2.88741 2.08650 2.67926 2.67571 2.70171 2.67442 2.57058 2.07006 2.76788 2.68126 2.07184 2.85401 2.65824 2.07550 2.66119 2.06836 2.66714 2.06246 2.66199 2.07267 2.70646 2.70466 2.06698 2.06700 2.68332 2.68254 2.67495 2.07012 2.06967 2.66453 2.06908 2.66979 2.06913 2.08145 2.09700 2.09719 2.09666 2.09680 2.08150 2.67561 2.07035 2.67145 2.07034 2.07093 2.05589 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-0.00008 -0.00004 -0.00007 -0.00011 0.00001 -0.00003 0.00001 -0.00001 -0.00008 -0.00009 -0.00026 -0.00029 -0.00026 -0.00029 -0.00004 -0.00005 -0.00004 -0.00005 -0.00008 -0.00011 -0.00007 -0.00009 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00005 0.00007 0.00001 0.00003 0.00001 0.00003 0.00005 0.00007 -0.00003 -0.00002 0.00000 0.00001 0.00004 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 2.39884 2.83057 2.72813 2.67750 2.64515 2.77194 2.77270 2.90793 2.88739 2.08650 2.67925 2.67574 2.70170 2.67441 2.57057 2.07006 2.76788 2.68126 2.07184 2.85400 2.65825 2.07550 2.66117 2.06836 2.66714 2.06246 2.66200 2.07267 2.70645 2.70467 2.06698 2.06700 2.68332 2.68253 2.67495 2.07012 2.06967 2.66452 2.06908 2.66979 2.06913 2.08145 2.09700 2.09719 2.09666 2.09679 2.08150 2.67561 2.07035 2.67145 2.07034 2.07093 2.05592 2.11572 2.09286 2.09529 2.09381 2.09387 1.99865 1.92639 1.85583 1.91428 1.88294 1.88093 2.07773 2.15312 2.05184 2.07049 2.12192 2.09074 2.11788 2.03623 2.12710 2.07991 2.07956 2.12370 2.10294 2.11223 2.06775 2.12828 2.07954 2.07537 2.12737 2.08607 2.06971 2.11920 2.09256 2.07141 2.09645 2.09233 2.09420 2.11208 2.07203 2.09907 2.11789 2.11868 2.04660 2.10661 2.07407 2.10249 2.11463 2.06859 2.09996 2.04399 2.15081 2.08190 2.10426 2.08194 2.09697 2.08325 2.10004 2.09990 2.10182 2.07186 2.10939 2.09684 2.09696 2.08927 1.91019 1.95342 1.95298 1.88095 1.88211 1.88142 1.95227 1.95255 1.91051 1.88145 1.88166 1.88273 2.09595 2.09146 2.09572 2.09987 2.08605 2.09726 2.08948 2.09647 2.09718 -1.46184 0.70841 2.74381 1.88654 -2.22640 -0.19101 -0.49973 2.65064 2.43789 -0.69492 2.83858 -0.30212 -0.09192 3.05057 -0.01579 3.13203 -3.13499 0.01283 -3.13283 1.06634 -1.04764 -0.01362 -2.09764 2.07156 -1.06353 1.04937 3.13527 2.10043 -2.06986 0.01605 -2.77004 0.40594 1.33648 -1.77073 -0.70780 2.46817 -0.48700 2.72085 1.73092 -1.34441 -2.50673 0.70113 -3.09788 0.05208 0.01132 -3.12190 3.09831 -0.04791 -0.00938 3.12759 0.01069 -3.12804 -3.13952 0.00494 3.13370 0.01375 0.00099 -3.11896 0.04034 -3.07604 3.11220 -0.00418 0.22321 -2.94296 -2.92132 0.19569 -0.00573 3.13892 3.13880 0.00027 -0.72549 2.29295 2.41524 -0.84951 -0.00129 -3.13657 3.13200 -0.00327 -0.00256 3.13687 -3.13958 -0.00015 -0.00628 -3.14155 3.11365 -0.02163 0.00055 3.14119 3.13903 -0.00351 3.13701 -0.01100 -0.01056 3.12461 -3.13510 0.00869 0.01247 -3.12692 3.05744 -0.06821 0.03393 -3.09173 -3.03196 0.09270 -0.01606 3.10860 0.00551 -3.13513 3.14073 0.00009 -0.02622 3.12754 3.09909 -0.03034 -0.00949 3.12882 -3.13423 0.00408 0.00040 -3.12990 3.12981 -0.00050 0.01742 -3.13547 -3.12086 0.00943 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.006081 0.001461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.014023e-09 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 10 4 6 10 15 23 24 5 7 28 11 12 8 13 9 29 9 14 30 18 16 31 17 32 19 33 20 34 16 17 35 36 21 22 20 37 38 25 39 26 40 41 42 43 44 45 46 27 47 27 48 49 1.2694 1.4978 1.4437 1.4169 1.3998 1.4668 1.4672 1.5388 1.528 1.1041 1.4178 1.4159 1.4297 1.4152 1.3603 1.0954 1.4647 1.4189 1.0964 1.5103 1.4067 1.0983 1.4082 1.0945 1.4114 1.0914 1.4087 1.0968 1.4322 1.4312 1.0938 1.0938 1.42 1.4195 1.4155 1.0955 1.0952 1.41 1.0949 1.4128 1.0949 1.1015 1.1097 1.1098 1.1095 1.1096 1.1015 1.4159 1.0956 1.4137 1.0956 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 15 15 23 2 2 2 5 5 7 4 4 11 2 2 8 4 4 9 6 6 9 7 7 8 1 1 2 5 5 16 5 5 17 6 6 19 8 8 20 3 3 16 11 11 15 12 12 15 10 10 21 13 13 20 14 14 19 18 18 25 18 18 26 3 3 3 41 41 42 3 3 3 44 44 45 21 21 27 22 22 27 25 25 26 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 6 10 10 23 24 24 5 7 28 7 28 28 11 12 12 8 13 13 9 29 29 9 14 14 8 30 30 2 18 18 16 31 31 17 32 32 19 33 33 20 34 34 16 17 17 15 35 35 15 36 36 21 22 22 20 37 37 19 38 38 25 39 39 26 40 40 41 42 43 42 43 43 44 45 46 45 46 46 27 47 47 27 48 48 26 49 49 117.7939 121.2222 119.9131 120.0516 119.966 119.9696 114.5103 110.3743 106.3324 109.6788 107.8876 107.7705 119.044 123.3662 117.5622 118.6303 121.5774 119.7904 121.3434 116.6705 121.8731 119.1696 119.1502 121.68 120.4891 121.0219 118.4738 121.9401 119.15 118.91 121.8892 119.5245 118.5846 121.4213 119.894 118.6841 120.1178 119.882 119.9885 121.0132 118.7185 120.268 121.3466 121.3913 117.2612 120.7002 118.8347 120.4641 121.1596 118.5215 120.3188 117.1112 123.2341 119.2837 120.5653 119.2866 120.1471 119.3615 120.3234 120.3151 120.4261 118.7088 120.8587 120.14 120.1473 119.7057 109.4466 111.9238 111.8966 107.77 107.8368 107.7969 111.8543 111.8749 109.4643 107.799 107.8108 107.8732 120.0889 119.8313 120.0762 120.3138 119.5221 120.1639 119.7184 120.1196 120.1589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 10 10 10 4 4 10 10 4 4 6 6 23 23 24 24 15 15 15 24 24 24 15 15 15 23 23 23 2 2 7 7 28 28 2 2 5 5 28 28 4 4 12 12 4 4 11 11 2 2 13 13 2 2 8 8 4 4 29 29 6 6 14 14 6 6 9 9 1 1 2 2 5 5 31 31 5 5 32 32 6 6 33 33 8 8 34 34 3 3 17 17 3 3 16 16 10 10 22 22 10 10 21 21 13 13 37 37 18 18 39 39 18 18 40 40 21 21 47 47 22 22 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 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 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 4 4 4 4 4 4 6 6 6 6 10 10 10 10 15 15 15 15 23 23 23 23 23 23 24 24 24 24 24 24 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 14 14 14 14 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 5 7 28 5 7 28 8 13 8 13 1 18 1 18 16 17 16 17 41 42 43 41 42 43 44 45 46 44 45 46 11 12 11 12 11 12 9 29 9 29 9 29 16 31 16 31 17 32 17 32 9 14 9 14 19 33 19 33 8 30 8 30 7 30 7 30 20 34 20 34 21 22 21 22 15 35 15 35 15 36 15 36 20 37 20 37 19 38 19 38 11 35 11 35 12 36 12 36 25 39 25 39 26 40 26 40 14 38 14 38 27 47 27 47 27 48 27 48 26 49 26 49 25 49 25 -83.7464 40.5953 157.2168 108.0998 -127.5584 -10.937 -28.6317 151.8711 139.6832 -39.8141 162.6347 -17.3143 -5.2715 174.7795 -0.9238 179.4306 -179.625 0.7295 -179.4705 61.1233 -59.9982 -0.7695 -120.1756 118.7029 -60.9187 60.1408 179.6566 120.3791 -118.5615 0.9544 -158.8143 23.147 76.4755 -101.5632 -40.6556 141.3057 -27.9113 155.8838 99.1603 -77.0446 -143.6352 40.1599 -177.5038 2.9758 0.6485 -178.8719 177.5251 -2.7391 -0.5408 179.195 0.6063 -179.2248 -179.8873 0.2817 179.5498 0.7899 0.0583 -178.7016 2.3142 -176.2438 178.3204 -0.2376 12.7932 -168.6126 -167.3802 11.214 -0.3289 179.8474 179.8445 0.0207 -41.5524 131.3929 138.398 -48.6567 -0.072 -179.7093 179.4527 -0.1845 -0.1416 179.7356 -179.8806 -0.0033 -0.3604 -179.9982 178.3982 -1.2396 0.0329 179.9784 179.854 -0.2006 179.7345 -0.6342 -0.6058 179.0255 -179.6284 0.4965 0.7121 -179.163 175.1801 -3.9073 1.9442 -177.1433 -173.7208 5.3108 -0.9212 178.1104 0.3148 -179.6307 179.9494 0.0039 -1.5012 179.1948 177.5665 -1.7376 -0.543 179.2696 -179.5789 0.2337 0.0219 -179.3311 179.3242 -0.0288 0.9984 -179.6488 -178.813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.26959999999974 AuxInfo=1/0/N:23,24,27,25,26,20,19,14,21,22,13,11,12,9,16,17,7,8,5,18,15,6,4,10,3,2,1/E:(1,2)(4,5)(9,10)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.3,27.1/rA:49O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s4;s6;s7s8;s1s2;s5;s5;s6;s8;s3;s11s15;s12s15;s10;s13;s14s19;s18;s18;s3;s3;s21;s22;s25s26;s4;s7;s9;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300897 0.000000 7.829373 6.490872 0.000000 3.655260 1.506453 5.766105 0.000000 4.380875 2.485971 4.249354 1.517851 0.000000 2.820087 1.440203 7.006276 2.528251 3.319715 0.000000 4.749624 2.501280 6.407031 1.509602 2.478725 2.859120 0.000000 4.178699 2.463990 7.314401 2.891789 3.706899 1.420984 2.433005 0.000000 4.948685 2.843393 7.109650 2.497456 3.396216 2.494562 1.337964 1.462811 0.000000 1.217146 1.415856 7.030621 2.531357 3.324974 2.495774 3.752944 3.739135 4.199780 0.000000 5.133971 3.575317 3.737498 2.526943 1.401369 4.625483 3.517103 5.079614 4.631953 4.036394 0.000000 4.872965 3.068126 3.737251 2.545513 1.402519 3.346403 3.100250 3.592465 3.562226 4.045922 2.414538 0.000000 2.705232 2.486857 7.589671 3.801293 4.366688 1.407296 4.260688 2.442024 3.779314 2.968294 5.611678 4.154351 0.000000 5.101420 3.746967 8.151285 4.279293 4.944973 2.438913 3.698106 1.402585 2.490969 4.904658 6.340735 4.547807 2.802347 0.000000 6.525322 5.086956 1.425368 4.346269 2.828539 5.669806 5.060536 6.019359 5.809390 5.669528 2.436059 2.436017 6.347857 6.960747 0.000000 6.153240 4.742325 2.467332 3.815281 2.430777 5.641998 4.688100 6.077108 5.695641 5.163542 1.392410 2.794914 6.479578 7.218167 1.415079 0.000000 5.932501 4.367683 2.468129 3.826559 2.430368 4.641387 4.381722 4.891926 4.859029 5.168293 2.794225 1.391248 5.255644 5.694554 1.415506 2.432116 0.000000 2.374108 2.489070 6.955962 2.853709 3.478804 3.837680 4.213940 4.918550 5.023129 1.501954 3.662450 4.543665 4.455390 6.201410 5.639350 4.803430 5.507196 0.000000 3.992996 3.755654 8.390548 4.926781 5.445274 2.426378 5.072576 2.802729 4.265375 4.345539 6.762906 4.993129 1.394137 2.415548 7.237401 7.549581 6.001030 5.837832 0.000000 5.033418 4.253507 8.655930 5.126883 5.694683 2.813626 4.855606 2.430604 3.771608 5.153738 7.084845 5.169110 2.428213 1.394622 7.520320 7.884239 6.204597 6.592040 1.399290 0.000000 3.205519 3.371977 8.072143 3.553617 4.457599 4.665175 4.638581 5.569925 5.483878 2.506148 4.539432 5.659849 5.374196 6.858846 6.753970 5.764355 6.686561 1.400961 6.695996 7.348175 0.000000 3.262044 3.331495 6.117255 3.420173 3.437607 4.664495 4.900385 5.762709 5.832522 2.511432 3.180208 4.445799 5.200546 7.042710 4.934145 4.028814 5.091748 1.399680 6.588152 7.399935 2.433753 0.000000 8.462517 7.339935 1.489221 6.597363 5.118897 8.047402 7.393438 8.487751 8.244987 7.661347 4.258764 4.905763 8.622044 9.425503 2.479165 2.871500 3.771237 7.326964 9.538754 9.917299 8.371253 6.276678 0.000000 8.307197 7.102794 1.489251 6.603479 5.118274 7.373742 7.197509 7.672715 7.680711 7.668861 4.906478 4.256240 7.737083 8.301221 2.479164 3.772331 2.869386 7.816250 8.354940 8.626620 9.041879 7.020323 2.461653 0.000000 4.467250 4.629115 8.413173 4.538128 5.220369 5.986910 5.608451 6.846538 6.607405 3.788517 4.935420 6.515673 6.720491 8.173557 7.198391 6.030955 7.387257 2.417218 8.062489 8.713074 1.397464 2.803166 8.483241 9.510160 0.000000 4.507792 4.600970 6.569823 4.436514 4.386858 5.987512 5.827962 7.005165 6.900244 3.792470 3.730690 5.499857 6.583696 8.329289 5.535464 4.410523 5.989571 2.416714 7.974270 8.757723 2.802634 1.398401 6.435115 7.622993 2.425075 0.000000 4.996943 5.130138 7.732652 4.910559 5.190014 6.547803 6.137338 7.475538 7.239647 4.289008 4.584210 6.446616 7.237679 8.829229 6.658509 5.430504 7.082107 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5.830515 5.371342 8.930042 9.400992 3.389101 4.576795 3.964089 9.205901 9.484613 9.717022 10.539516 8.167250 2.577582 1.101482 10.920038 8.658217 10.059835 8.230152 8.561563 9.413080 6.732355 6.001024 9.006519 9.795457 4.740580 3.618850 9.942006 10.333012 11.365731 7.117512 2.137021 3.354879 3.349564 1.786583 1.787353 0.000000 4.946478 5.818604 10.180174 6.009232 6.860636 7.076461 6.982025 8.021658 7.887440 4.672988 7.152374 7.741466 7.616690 9.287974 9.004267 8.228526 8.748136 3.446796 8.941415 9.705939 2.173780 3.924334 10.687841 11.105674 1.095584 3.440948 2.181689 5.096698 7.170936 8.730214 6.746066 7.833162 7.162968 10.069058 8.630439 9.502926 9.495274 10.747166 2.516792 5.019159 11.674000 10.091758 10.911959 10.738922 11.513099 11.996382 0.000000 5.671903 5.226633 6.422396 4.888820 4.651282 6.582301 6.260119 7.564638 7.403708 4.744990 4.485657 5.239445 7.177093 8.892619 5.546170 4.955548 5.648948 3.443956 8.562245 9.341029 3.919028 2.172941 6.801062 7.338230 3.441834 1.095579 2.180647 4.217847 6.432701 8.378089 4.437214 5.733459 6.728782 9.691904 5.241266 6.375473 9.149732 10.416404 5.013066 2.495239 7.670803 6.084663 7.255960 6.948987 7.992759 8.074854 4.349415 0.000000 6.085836 6.324740 8.858417 6.162123 6.465466 7.729094 7.356557 8.712188 8.486916 5.439548 6.384509 7.277059 8.325440 10.067439 7.899488 7.124823 7.938757 3.935016 9.733021 10.531591 3.441374 3.444517 9.159553 9.827385 2.182409 2.180851 1.095891 5.229812 7.436868 9.396969 6.019762 7.627400 7.826901 10.859027 7.332817 8.702608 10.304124 11.616376 4.353720 4.344642 10.061071 8.394388 9.497896 9.448706 10.438442 10.576254 2.514848 2.514764 0.000000 0.2077573 0.1551759 0.1033908 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= 303 303 303 303 303 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 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 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= 21321 NPrTT= 109444 LenC2= 18139 LenP2D= 56047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.72D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 301 301 302 302 302 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1110.52227828939 -1110.51001252152 0.012265767869 -1110.77126898436 -0.261256462834 -1110.80951092126 -0.038241936897 -1110.95228618456 -0.142775263302 -1110.95911857357 -0.006832389017 -1110.96181518752 -0.002696613950 -1110.96216884560 -0.000353658072 -1110.96220711071 -0.000038265116 -1110.96215757467 0.000049536045 -1110.96217260011 -0.000015025445 -1110.96216965513 0.000002944985 -1110.96217330303 -0.000003647905 -1110.96217339476 -0.000000091727 -1110.96217339814 -0.000000003380 -1110.96217339859 -0.000000000455 -1110.96217339863 -0.000000000037 -1110.96217339866 -0.000000000025 -1110.96217340 18 1.106271544920e+03 -7.288300682691e+03 2.718667520510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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. 1.71427743e+00 6.47391759e-01 5.84254891e-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 8 7 7 6 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 -0.036996924 -0.022582336 -0.057863102 -0.002891422 -0.000203462 0.007955252 0.005233968 -0.005945529 -0.021084704 -0.000050248 -0.011646017 0.000715834 -0.002315520 -0.009708326 0.005926093 0.007490724 -0.008506067 -0.001539541 0.011769132 -0.014272667 0.005917883 0.003967208 -0.002362626 0.008176013 -0.017079020 0.009282172 -0.005566306 0.028202949 0.022774927 0.050947471 0.000967125 -0.004342811 0.003474569 -0.008487447 0.003943195 -0.001791267 0.006388168 -0.009355923 -0.011349131 -0.002907554 0.003490162 0.003697422 0.014835291 0.011375428 0.004525342 0.006712208 -0.001066746 -0.000228067 -0.000204802 0.004833807 -0.003765280 -0.006456238 0.009553837 -0.000912301 -0.005559700 0.003937556 -0.007911217 -0.008405322 0.007286486 -0.002951112 -0.006892465 -0.002428738 0.002602321 0.003946188 0.004325620 -0.006334861 -0.000417269 0.006411448 0.014230016 -0.000855070 0.006448458 0.013860949 -0.003479444 -0.008097170 0.006347530 0.008817478 0.000358672 -0.004672594 0.007911996 -0.007939377 0.003524560 -0.001801540 0.012768486 -0.007482772 0.001152038 0.001183807 0.005486492 0.000262828 0.003073222 0.004080147 -0.000418206 -0.002811166 0.001501911 -0.000701810 0.001434015 -0.000550934 -0.001444757 0.003488597 0.004342950 -0.000534589 0.002493983 0.004201842 0.002305772 -0.002341494 0.000752706 -0.001316356 0.002176204 -0.001438760 -0.001003261 0.000137375 -0.003614201 -0.003904915 0.003882059 -0.001092389 -0.003413406 0.000219301 0.000984973 0.000497756 0.001521424 -0.001242215 -0.000606715 0.001493812 -0.000490090 -0.002046338 -0.004072986 -0.005581385 0.001743426 0.001053498 -0.001997899 -0.001901613 -0.004032521 -0.005427062 0.002425431 0.000080052 -0.001594471 0.001290970 -0.001025590 0.000702653 -0.001196365 -0.003391207 0.002715609 0.004376697 0.000197100 -0.001506583 0.002990966 -0.003091943 0.001317708 0.057863102 0.009697170 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1110.98015415673 -1110.98021187367 -0.000057716935 -1110.98021170655 0.000000167120 -1110.98021198273 -0.000000276178 -1110.98021206771 -0.000000084985 -1110.98021208071 -0.000000013000 -1110.98021208128 -0.000000000571 -1110.98021208136 -0.000000000082 -1110.98021208136 0.000000000008 -1110.98021208 9 1.105231577249e+03 -7.204587715317e+03 2.677532201752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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 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0.56343 0.95060 0.89708 0.75625 0.18856 0.05254 0.22092 1.17438 0.81393 0.75410 0.55876 0.90353 0.94175 0.76668 0.01644 0.15702 0.23534 1.17426 0.81439 0.73335 0.70393 0.82073 0.95324 0.91102 0.13024 0.22101 0.18368 1.17426 0.81439 0.73336 0.70455 0.95835 0.89139 0.83532 0.22916 0.17717 0.12845 1.17441 0.81415 0.75503 0.52762 0.91029 0.92628 0.76927 -0.03223 0.14581 0.23729 1.17441 0.81413 0.75476 0.52547 0.93406 0.90302 0.76903 0.17058 -0.02292 0.22755 1.17443 0.81416 0.75686 0.53391 0.91989 0.91772 0.76003 0.05009 0.08698 0.21974 0.51324 0.23608 0.51467 0.26015 0.51460 0.25295 0.51704 0.25903 0.51594 0.23400 0.51274 0.21133 0.51592 0.25252 0.51807 0.24726 0.51782 0.24522 0.51586 0.25692 0.51620 0.25717 0.51238 0.22293 0.51329 0.21388 0.51341 0.26974 0.51113 0.25774 0.51089 0.25606 0.51102 0.25601 0.51082 0.25446 0.51346 0.27046 0.51570 0.25432 0.51573 0.25174 0.51578 0.25474 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 N N C 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 -0.237424 -0.295010 -0.154688 -0.340593 0.513090 0.282955 -0.179454 0.372742 -0.361611 0.067444 -0.435549 -0.378039 -0.338519 -0.418507 0.401740 -0.370862 -0.370414 0.231619 -0.243709 -0.256364 -0.372449 -0.321940 -0.645842 -0.646401 -0.227911 -0.250087 -0.233806 0.250687 0.225175 0.232445 0.223930 0.250058 0.275925 0.231566 0.234669 0.236967 0.227223 0.226632 0.264684 0.272835 0.216852 0.231130 0.233058 0.232968 0.234719 0.216079 0.229980 0.232536 0.229475 0.00000 2.30680517e+00 1.07649629e+00 4.33479070e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8633 2.7362 1.1018 6.5635 -140.9819 -143.9683 -150.5141 -1.9700 -4.5948 -9.9694 4.1729 1.1865 -5.3594 -1.9700 -4.5948 -9.9694 122.1031 -41.1496 -9.2087 29.7490 107.8019 -13.3419 -14.4504 31.7849 5.6020 -7.2151 -6613.6439 -5595.5171 -1223.4440 -263.8282 33.9892 -440.4968 -33.0437 55.1771 145.2054 -1871.8994 -1339.0840 -1271.8619 -61.0759 -124.4432 -156.4465 0 -1110.9802121 5.893E-9 3.482E-6 3.102447,0.8821253,-3.9845724,-1.4646599,-3.4161428,-7.4119885 C01 [X(C24H22N2O1)] 2.3068052 1.0764963 0.4334791 @ -0.000002840 -0.000000912 -0.000004257 -0.000002373 -0.000010349 -0.000006942 0.000006217 0.000000499 0.000001264 0.000001876 0.000004137 0.000005944 0.000005262 -0.000004656 0.000006667 -0.000006170 0.000007968 0.000000488 -0.000000397 -0.000003199 -0.000000971 0.000001894 -0.000005133 0.000002545 0.000001512 -0.000001926 0.000001586 -0.000000330 0.000012826 0.000005407 -0.000004659 -0.000003603 -0.000001003 0.000003499 0.000005450 -0.000003610 0.000001634 0.000000316 0.000000891 0.000002076 0.000001605 0.000005199 0.000001586 -0.000000216 0.000007359 0.000003855 0.000002136 -0.000007777 -0.000003752 -0.000002372 -0.000001560 0.000004293 -0.000003300 -0.000003355 -0.000002093 0.000005493 0.000005865 0.000001266 0.000000673 0.000002602 -0.000003956 0.000001175 -0.000003636 -0.000000668 0.000000676 -0.000002539 0.000000678 -0.000006553 0.000001732 -0.000004568 0.000003986 0.000002282 -0.000002528 0.000000802 -0.000005442 -0.000001053 -0.000001787 -0.000003821 -0.000000677 0.000001860 -0.000007406 -0.000000288 -0.000002992 -0.000002277 0.000001623 -0.000002899 0.000000322 0.000002258 -0.000002026 0.000002738 0.000001542 -0.000003070 -0.000001712 0.000000616 0.000002010 0.000002247 -0.000000625 0.000002993 0.000001650 0.000001074 -0.000000340 0.000004597 0.000000048 -0.000001695 0.000001090 0.000000012 0.000000489 0.000002622 -0.000000259 0.000004055 0.000003425 0.000000290 0.000002332 0.000006043 -0.000000613 0.000000242 -0.000004322 -0.000001988 0.000000952 -0.000001919 0.000000272 -0.000002568 -0.000000614 -0.000003292 -0.000001573 -0.000000833 0.000002902 -0.000000664 0.000001528 0.000001084 0.000001546 -0.000001016 0.000000618 -0.000001709 0.000004198 0.000000198 0.000001354 0.000003111 -0.000000769 -0.000000589 -0.000005979 -0.000001703 0.000000018 -0.000005280 -0.000002584 -0.000001462 -0.000007131 332.26959999999974 AuxInfo=1/0/N:23,24,27,25,26,20,19,14,21,22,13,11,12,9,16,17,7,8,5,18,15,6,4,10,3,2,1/E:(1,2)(4,5)(9,10)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.3,27.1/rA:49O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s4;s6;s7s8;s1s2;s5;s5;s6;s8;s3;s11s15;s12s15;s10;s13;s14s19;s18;s18;s3;s3;s21;s22;s25s26;s4;s7;s9;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000230514 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C24H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.26959999999974 0 1 AuxInfo=1/0/N:23,24,27,25,26,20,19,14,21,22,13,11,12,9,16,17,7,8,5,18,15,6,4,10,3,2,1/E:(1,2)(4,5)(9,10)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.3,27.1/rA:49O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s4;s6;s7s8;s1s2;s5;s5;s6;s8;s3;s11s15;s12s15;s10;s13;s14s19;s18;s18;s3;s3;s21;s22;s25s26;s4;s7;s9;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9607.inp" -scrdir="/scratch/" chk=000230514-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 000230514 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 14 14 12 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000251 0.000056 0.088346 0.024644 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.802759e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2310.8438045727 314 736 314 94 94 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 0 332.26959999999974 AuxInfo=1/0/N:23,24,27,25,26,20,19,14,21,22,13,11,12,9,16,17,7,8,5,18,15,6,4,10,3,2,1/E:(1,2)(4,5)(9,10)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.3,27.1/rA:49O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s4;s6;s7s8;s1s2;s5;s5;s6;s8;s3;s11s15;s12s15;s10;s13;s14s19;s18;s18;s3;s3;s21;s22;s25s26;s4;s7;s9;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349900 0.000000 8.548070 6.632372 0.000000 3.693557 1.497834 5.823842 0.000000 4.730052 2.554189 4.286748 1.538822 0.000000 2.815807 1.443664 7.066062 2.518782 3.330851 0.000000 4.595183 2.484293 6.455029 1.527951 2.507219 2.865420 0.000000 4.053493 2.471051 7.301017 2.899009 3.694680 1.429682 2.453065 0.000000 4.744089 2.835369 7.108695 2.519387 3.401194 2.496118 1.360290 1.464699 0.000000 1.269401 1.416900 7.494069 2.539943 3.567012 2.476272 3.643736 3.670442 4.079849 0.000000 5.914427 3.828588 3.750978 2.548830 1.417805 4.703777 3.207638 4.911784 4.307321 4.679814 0.000000 4.979033 2.988213 3.755794 2.601827 1.415925 3.331685 3.488713 3.812723 3.965371 4.011758 2.423387 0.000000 2.836554 2.495366 7.652896 3.786809 4.370508 1.415243 4.276297 2.461182 3.793361 3.007836 5.786857 3.993989 0.000000 4.982429 3.767190 8.085189 4.296838 4.921892 2.456288 3.742251 1.418862 2.518204 4.853887 6.127665 4.775031 2.823972 0.000000 7.243270 5.264431 1.399750 4.424333 2.887009 5.763597 5.107317 6.028095 5.812988 6.158425 2.467198 2.473331 6.453774 6.922981 0.000000 7.051649 5.003977 2.469058 3.860484 2.469029 5.743739 4.466275 5.937588 5.423819 5.851433 1.406678 2.816779 6.678083 7.014255 1.432197 0.000000 6.279004 4.386575 2.468766 3.893629 2.463128 4.674793 4.672882 5.057066 5.153479 5.325406 2.806681 1.408240 5.185567 5.858241 1.431243 2.444888 0.000000 2.399996 2.521418 7.431872 2.949851 3.760863 3.850731 4.231757 4.937681 5.034815 1.510275 4.500585 4.443666 4.453378 6.224551 6.144333 5.638193 5.590074 0.000000 4.065246 3.781158 8.393709 4.930422 5.437453 2.449386 5.112764 2.833826 4.298369 4.377664 6.836649 4.913665 1.411388 2.437916 7.285967 7.638593 5.961651 5.848363 0.000000 4.998572 4.284721 8.602217 5.144305 5.677488 2.841365 4.907116 2.461121 3.809403 5.148257 6.992479 5.260093 2.455121 1.408666 7.506926 7.796554 6.274350 6.615575 1.415524 0.000000 2.904108 3.682316 8.735488 4.094667 5.062633 4.912827 5.153339 5.921238 5.940775 2.500356 5.662073 5.846344 5.462326 7.173432 7.462572 6.835371 6.988263 1.419949 6.801036 7.561287 0.000000 3.581611 3.137321 6.409584 3.129123 3.348676 4.506186 4.583496 5.563874 5.564702 2.577985 3.800468 3.980153 5.119775 6.879102 5.221287 4.720578 4.864321 1.419542 6.523600 7.296363 2.450149 0.000000 9.616110 7.663474 1.466846 6.669643 5.180494 8.224359 7.210473 8.387386 7.993908 8.486065 4.286421 4.956389 8.933727 9.237571 2.483417 2.879812 3.807938 8.243170 9.723899 9.872983 9.450772 7.134235 0.000000 9.040627 7.258606 1.467247 6.688819 5.176831 7.487195 7.345291 7.764717 7.806263 8.116326 4.949450 4.286691 7.835719 8.359398 2.482695 3.808177 2.878591 8.206786 8.417189 8.673217 9.563874 7.231306 2.540610 0.000000 4.258803 4.905310 9.113733 5.065998 5.827215 6.219394 6.156633 7.206873 7.098903 3.808948 6.147892 6.672670 6.786690 8.503748 7.933718 7.205077 7.659615 2.456065 8.151029 8.927214 1.410008 2.828756 9.665806 10.019723 0.000000 4.742295 4.515186 6.924644 4.334172 4.431501 5.906984 5.701484 6.923266 6.798442 3.859875 4.507356 5.123834 6.513305 8.262889 5.884408 5.255110 5.793826 2.454601 7.920430 8.706552 2.823588 1.412790 7.427242 7.829650 2.446972 0.000000 5.021282 5.246189 8.300207 5.168440 5.567080 6.642377 6.397585 7.644974 7.478133 4.344180 5.652043 6.371670 7.240176 8.989370 7.240906 6.509528 7.146066 2.839125 8.646490 9.439436 2.448379 2.451649 8.737955 9.237442 1.415870 1.413672 0.000000 3.778018 2.095886 6.247727 1.104130 2.151932 3.377388 2.140919 3.841100 3.322712 2.556470 2.692600 3.391189 4.580369 5.259234 4.873556 4.070402 4.564623 2.418354 5.812489 6.101606 3.372248 2.580235 6.930621 7.242292 4.181011 3.586262 4.272636 0.000000 5.477139 3.449064 6.590436 2.244361 2.976960 3.958171 1.095427 3.463834 2.150351 4.464968 3.193429 4.141042 5.370378 4.654571 5.302344 4.422900 5.154061 4.781326 6.190500 5.901152 5.568736 5.013944 7.138144 7.631036 6.401454 5.941295 6.570210 2.458507 0.000000 5.709650 3.919037 7.734069 3.525852 4.313752 3.471477 2.142343 2.208748 1.096370 5.115563 5.042111 4.871933 4.660412 2.751480 6.507617 6.084364 5.942832 6.048971 4.926372 4.152779 6.863833 6.596221 8.539870 8.436552 7.999402 7.783339 8.414111 4.234453 2.503771 0.000000 6.136007 4.154609 4.625993 2.734652 2.179723 5.164969 3.192350 5.295511 4.460125 4.873733 1.098305 3.423707 6.365905 6.583599 3.451877 2.159493 3.904833 4.503285 7.458238 7.560750 5.461053 3.887019 4.904940 5.920280 5.823047 4.399207 5.356228 2.506623 2.864320 5.104618 0.000000 4.415421 2.655465 4.625517 2.828328 2.178910 2.641027 3.685984 3.301501 3.853530 3.664727 3.422933 1.094531 3.028219 4.117808 3.453283 3.911145 2.158885 4.410110 3.899003 4.379636 5.807665 4.204163 5.921615 4.899544 6.787658 5.482358 6.654427 3.733552 4.546489 4.801254 4.339799 0.000000 2.404309 2.729785 7.782421 4.134419 4.641335 2.175586 4.926595 3.450768 4.669351 2.775925 6.031954 4.213282 1.091407 3.915180 6.617120 6.881293 5.341721 4.100200 2.173258 3.442009 5.071335 4.733699 9.074798 7.923060 6.337584 6.066387 6.765144 4.768081 5.996425 5.610783 6.624416 3.251835 0.000000 5.966302 4.639257 8.497625 4.926703 5.515539 3.444995 4.068119 2.170650 2.729981 5.781876 6.580297 5.449325 3.920732 1.096812 7.386832 7.426917 6.437047 7.091627 3.436379 2.178274 8.002619 7.727053 9.572962 8.797726 9.309581 9.081516 9.796828 5.868518 4.802308 2.512520 6.970745 4.923320 5.011933 0.000000 7.962336 5.948143 2.726674 4.707108 3.445833 6.754421 5.201327 6.888016 6.232736 6.730711 2.158530 3.910146 7.738405 7.977474 2.199102 1.093800 3.447911 6.359377 8.708480 8.824234 7.447702 5.368379 2.534864 4.187404 7.656071 5.668947 6.852352 4.750745 4.956092 6.803483 2.459702 5.004589 7.937120 8.321432 0.000000 6.709018 5.003009 2.724085 4.756970 3.439177 5.071572 5.517072 5.490066 5.808547 5.900402 3.900087 2.156516 5.313710 6.085590 2.196690 3.447152 1.093811 6.285281 5.921695 6.290650 7.699653 5.595428 4.184556 2.530666 8.410619 6.542966 7.907948 5.497061 6.090195 6.576125 4.998274 2.455876 5.419170 6.686214 4.372006 0.000000 4.561702 4.661248 9.019052 5.892506 6.323035 3.436939 6.180951 3.929266 5.393750 5.060560 7.728987 5.668001 2.169035 3.433221 7.988726 8.457520 6.607693 6.497996 1.095462 2.182038 7.402144 7.159350 10.400196 8.899237 8.731227 8.523395 9.233090 6.737339 7.265166 6.006969 8.398730 4.597709 2.492885 4.346476 9.542654 6.422021 0.000000 5.987703 5.379916 9.361233 6.208135 6.686773 3.936584 5.875661 3.452856 4.693463 6.217618 7.971963 6.195679 3.447273 2.177549 8.343853 8.709076 7.103401 7.695580 2.183640 1.095224 8.614003 8.380919 10.646209 9.325781 9.989860 9.791948 10.523397 7.176525 6.821995 4.855600 8.558941 5.311434 4.346153 2.514469 9.728820 7.017943 2.518510 0.000000 2.666659 3.889798 9.566409 4.505955 5.678052 4.911783 5.352209 5.856408 5.950369 2.663130 6.401815 6.436550 5.384955 7.007764 8.251880 7.647096 7.675058 2.169959 6.622063 7.348560 1.094909 3.435276 10.337374 10.356678 2.184189 3.917869 3.446049 3.894520 5.816876 6.804009 6.191919 6.265878 5.041014 7.817799 8.302436 8.350836 7.194624 8.354924 0.000000 3.884796 2.949626 5.400043 2.834457 2.603703 4.191409 4.348164 5.220740 5.281956 2.816832 3.127756 3.013804 4.782569 6.487157 4.217837 3.896140 3.800060 2.185225 6.137646 6.884689 3.445463 1.094936 6.226749 6.162237 3.923595 2.174394 3.440657 2.617376 4.844595 6.330309 3.497102 3.319369 4.454494 7.330889 4.653969 4.511853 6.776467 7.950669 4.341591 0.000000 10.553819 8.639758 2.107283 7.707276 6.197258 9.134446 8.245223 9.297644 8.965869 9.458160 5.370428 5.835708 9.758563 10.067494 3.389264 3.965147 4.575897 9.233974 10.482695 10.635658 10.454228 8.096186 1.101454 2.577052 10.649523 8.356123 9.678658 8.001278 8.195229 9.489740 6.006394 6.731466 9.878645 10.387515 3.623140 4.736678 11.099613 11.354684 11.351658 7.165571 0.000000 9.513395 7.681968 2.144421 6.663868 5.234808 8.418511 7.338067 8.698455 8.264973 8.354926 4.212559 5.190621 9.159173 9.671597 2.826741 2.874489 4.183028 7.918838 10.076067 10.321097 9.038003 6.712159 1.109684 3.290042 9.103043 6.809921 8.074694 6.753844 7.218956 8.876055 4.688560 6.195451 9.210247 10.071384 2.325339 4.681004 10.759226 11.163783 9.985289 5.893998 1.786244 0.000000 9.852250 7.760976 2.144164 6.629415 5.217453 8.289355 6.948342 8.276905 7.721611 8.684432 4.202739 5.174933 9.124862 9.112276 2.818815 2.871350 4.172163 8.484016 9.874380 9.876531 9.663383 7.468571 1.109785 3.280913 9.913483 7.802436 9.057061 6.894314 6.742484 8.146864 4.685730 6.180204 9.381916 9.332698 2.341380 4.674245 10.629017 10.631542 10.505447 6.610978 1.787084 1.793272 0.000000 8.630638 7.069765 2.143778 6.688832 5.225978 7.321270 7.530551 7.788074 7.990146 7.786396 5.178538 4.208456 7.514477 8.396817 2.823185 4.179871 2.870699 7.859441 8.138417 8.566692 9.210231 6.862143 3.290356 1.109503 9.652551 7.447705 8.860447 7.220271 7.929599 8.724209 6.187527 4.680779 7.461820 8.955260 4.680050 2.321030 8.523269 9.239343 10.011886 5.789591 3.356717 3.776344 4.169133 0.000000 9.013607 7.164752 2.144090 6.659102 5.213193 7.185633 7.154768 7.326298 7.433703 8.147529 5.168402 4.201317 7.489995 7.761043 2.818304 4.173174 2.870213 8.433358 7.907335 8.044370 9.827898 7.606674 3.279632 1.109579 10.420940 8.364616 9.762960 7.353342 7.498058 7.987107 6.180052 4.677443 7.690332 8.129309 4.678111 2.335819 8.380379 8.608803 10.535106 6.522613 3.346474 4.168452 3.750594 1.792985 0.000000 10.116474 8.340523 2.107876 7.721482 6.194911 8.585043 8.345520 8.831919 8.826790 9.180741 5.830515 5.371342 8.930042 9.400992 3.389101 4.576795 3.964089 9.205902 9.484612 9.717023 10.539516 8.167250 2.577582 1.101483 10.920038 8.658217 10.059835 8.230152 8.561564 9.413081 6.732355 6.001024 9.006519 9.795457 4.740580 3.618850 9.942006 10.333012 11.365731 7.117512 2.137021 3.354879 3.349564 1.786582 1.787354 0.000000 4.946478 5.818603 10.180174 6.009231 6.860636 7.076460 6.982025 8.021658 7.887440 4.672987 7.152374 7.741466 7.616690 9.287974 9.004267 8.228525 8.748136 3.446796 8.941415 9.705938 2.173781 3.924334 10.687841 11.105673 1.095583 3.440948 2.181689 5.096698 7.170936 8.730213 6.746067 7.833162 7.162968 10.069058 8.630439 9.502926 9.495274 10.747166 2.516792 5.019160 11.674000 10.091759 10.911959 10.738922 11.513099 11.996382 0.000000 5.671903 5.226633 6.422396 4.888820 4.651282 6.582301 6.260119 7.564639 7.403708 4.744990 4.485657 5.239445 7.177093 8.892619 5.546171 4.955548 5.648949 3.443957 8.562245 9.341029 3.919028 2.172941 6.801062 7.338229 3.441835 1.095580 2.180647 4.217847 6.432701 8.378089 4.437215 5.733460 6.728782 9.691905 5.241266 6.375474 9.149733 10.416404 5.013067 2.495240 7.670803 6.084663 7.255960 6.948987 7.992759 8.074854 4.349415 0.000000 6.085836 6.324740 8.858417 6.162123 6.465466 7.729093 7.356557 8.712187 8.486915 5.439547 6.384508 7.277058 8.325440 10.067438 7.899488 7.124822 7.938757 3.935015 9.733021 10.531590 3.441373 3.444516 9.159553 9.827384 2.182409 2.180851 1.095891 5.229812 7.436868 9.396969 6.019762 7.627400 7.826900 10.859026 7.332817 8.702607 10.304124 11.616375 4.353720 4.344642 10.061071 8.394388 9.497896 9.448705 10.438442 10.576253 2.514848 2.514764 0.000000 C24H22N2O 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 0 332.26959999999974 AuxInfo=1/0/N:23,24,27,25,26,20,19,14,21,22,13,11,12,9,16,17,7,8,5,18,15,6,4,10,3,2,1/E:(1,2)(4,5)(9,10)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.3,27.1/rA:49O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s4;s6;s7s8;s1s2;s5;s5;s6;s8;s3;s11s15;s12s15;s10;s13;s14s19;s18;s18;s3;s3;s21;s22;s25s26;s4;s7;s9;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2077573 0.1551760 0.1033908 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= 21321 NPrTT= 109444 LenC2= 18139 LenP2D= 56047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.72D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 301 301 301 302 302 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1110.55432540998 -1110.67942255915 -0.125097149163 -1110.72798809451 -0.048565535365 -1110.09592895106 0.632059143453 -1110.93535383834 -0.839424887284 -1110.96753627171 -0.032182433369 -1110.97956939753 -0.012033125821 -1110.97992769934 -0.000358301804 -1110.98001469000 -0.000086990668 -1110.98002612197 -0.000011431963 -1110.98012974746 -0.000103625497 -1110.98014331475 -0.000013567288 -1110.98013488462 0.000008430130 -1110.98014396487 -0.000009080245 -1110.98014435705 -0.000000392179 -1110.98014436192 -0.000000004879 -1110.98014436197 -0.000000000043 -1110.98014436203 -0.000000000060 -1110.98014436213 -0.000000000100 -1110.98014436 19 1.105232035861e+03 -7.204588940775e+03 2.677532955979e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 939524096 MDV= 939320923 LenX= 939320923 LenY= 939221886 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= 939523288 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= 730000000 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= 2.07D-14 1.00D-09 XBig12= 7.10D+02 1.20D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 2.28D+02 2.36D+00. 147 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 7.86D-01 8.79D-02. 147 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 3.69D-04 2.06D-03. 105 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 5.67D-08 2.07D-05. 14 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 8.05D-12 2.49D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 3.99D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 710 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.625 -24.714 335.355 -2.921 23.526 211.623 577.271 -63.984 617.289 -25.241 80.885 445.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10044.200S Thu Jan 4 10:31:21 2018 -18.73051 -14.04052 -14.02318 -9.99879 -9.95188 -9.94398 -9.94314 -9.93328 -9.93235 -9.91967 -9.91255 -9.91104 -9.90921 -9.90872 -9.90869 -9.90776 -9.90712 -9.90443 -9.90265 -9.90184 -9.90159 -9.90033 -9.89938 -9.89793 -9.89789 -9.89785 -9.89589 -0.94527 -0.86822 -0.86560 -0.78068 -0.77200 -0.76595 -0.73146 -0.69947 -0.69127 -0.67887 -0.67701 -0.66752 -0.66329 -0.65736 -0.62332 -0.59128 -0.57953 -0.55804 -0.55297 -0.54374 -0.54298 -0.51711 -0.50966 -0.48241 -0.47774 -0.46743 -0.45768 -0.44145 -0.43700 -0.42821 -0.42022 -0.41649 -0.40904 -0.39997 -0.39854 -0.39390 -0.38778 -0.37932 -0.37565 -0.37399 -0.36991 -0.36735 -0.36196 -0.35953 -0.35211 -0.34664 -0.34305 -0.33993 -0.33392 -0.32293 -0.31884 -0.31369 -0.31052 -0.30420 -0.30176 -0.29813 -0.29154 -0.26164 -0.24805 -0.24532 -0.23127 -0.22881 -0.22091 -0.20676 -0.19322 -0.18195 -0.16186 -0.07279 -0.05428 -0.04061 -0.03505 -0.02733 -0.01476 0.00411 0.01857 0.06766 0.07845 0.08533 0.08923 0.09381 0.09720 0.09932 0.10001 0.10943 0.11355 0.11829 0.12800 0.12944 0.13336 0.13464 0.13777 0.13843 0.13944 0.14210 0.14818 0.15084 0.15430 0.16106 0.16253 0.17274 0.17677 0.18001 0.18132 0.18757 0.19050 0.20385 0.20484 0.21181 0.21317 0.21743 0.22528 0.23052 0.23097 0.23562 0.24590 0.24691 0.25193 0.26159 0.26946 0.27193 0.27898 0.28442 0.28912 0.29080 0.29794 0.30427 0.31018 0.31308 0.31909 0.32008 0.32542 0.32839 0.33269 0.33700 0.34006 0.34582 0.34782 0.35069 0.35177 0.35497 0.36174 0.36779 0.37128 0.37231 0.37582 0.38252 0.38469 0.38884 0.39146 0.39200 0.39672 0.39793 0.40220 0.40635 0.41313 0.41972 0.42426 0.42602 0.43307 0.43391 0.43551 0.44240 0.44958 0.45205 0.45272 0.46379 0.46534 0.47579 0.47860 0.48524 0.49561 0.50719 0.51934 0.52928 0.53024 0.53830 0.54084 0.54912 0.56125 0.56559 0.58205 0.58769 0.59139 0.60004 0.61149 0.61522 0.62382 0.62514 0.63534 0.64385 0.65354 0.65925 0.66858 0.67400 0.68999 0.69437 0.70241 0.71466 0.73286 0.74366 0.74894 0.75587 0.75945 0.76577 0.77699 0.80598 0.81412 0.83374 0.84433 0.86221 0.89262 0.90742 0.91093 0.91744 0.92827 0.94170 0.94296 0.95322 0.96465 0.97310 0.98624 0.98928 0.99671 1.00419 1.01217 1.02391 1.03861 1.04654 1.05540 1.06710 1.07617 1.08454 1.09673 1.10663 1.11207 1.12485 1.13215 1.14359 1.15782 1.16722 1.17126 1.18596 1.20536 1.21497 1.22743 1.25159 1.27240 1.31512 1.32011 1.32558 1.37290 1.39588 1.40794 1.46545 1.48695 1.49813 1.53596 1.55566 1.59770 1.71159 22.28702 22.33404 22.36760 22.50376 22.51546 22.52317 22.55807 22.56482 22.56756 22.58603 22.58892 22.59471 22.59976 22.63809 22.65585 22.67661 22.68639 22.70519 22.70892 22.74693 22.75642 22.78080 22.78970 22.80552 31.55492 31.56810 41.57316 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 N N C 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 -0.237390 -0.294989 -0.154615 -0.340216 0.513361 0.282933 -0.179724 0.372590 -0.361521 0.067511 -0.435636 -0.378322 -0.338510 -0.418427 0.401452 -0.370664 -0.370244 0.231454 -0.243701 -0.256386 -0.372445 -0.321782 -0.645846 -0.646546 -0.227950 -0.250126 -0.233837 0.250588 0.225236 0.232437 0.223893 0.250163 0.275899 0.231547 0.234629 0.236926 0.227216 0.226643 0.264694 0.272798 0.216882 0.231122 0.233047 0.232995 0.234738 0.216091 0.230000 0.232544 0.229487 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 27 O N N C C C C C C C C C C C C C C C C C C C C C C C C -0.237390 -0.294989 -0.154615 -0.089627 0.513361 0.282933 0.045511 0.372590 -0.129083 0.067511 -0.211743 -0.128158 -0.062611 -0.186880 0.401452 -0.136034 -0.133318 0.231454 -0.016485 -0.029743 -0.107752 -0.048984 0.035205 0.037278 0.002050 -0.017582 -0.004350 0.00000 -2.52008584e+00 2.46859165e-01 5.06670396e-01 3.22625068e+02 -2.47140495e+01 3.35354733e+02 -2.92082341e+00 2.35264344e+01 2.11623165e+02 -11.6924 -5.1996 -3.8257 -0.0006 0.0003 0.0006 8.1025 23.9707 34.4271 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 -8.6171 23.9444 34.4071 45.9878 50.8581 69.1483 77.2210 89.7819 90.4618 113.9663 137.7846 172.4502 191.4984 196.6037 205.0644 206.9025 229.2842 260.6037 286.6822 313.5831 352.7665 374.8510 397.8450 401.9598 405.1520 411.3668 433.4792 446.5706 469.2255 497.1227 506.7178 515.0366 535.8641 545.1085 580.1172 596.6435 613.2187 628.4790 651.8469 680.0718 688.9523 698.2835 706.8811 720.8566 741.9279 756.0025 770.6742 785.8044 789.6277 798.0951 805.2657 813.2692 845.3616 859.5662 868.4929 904.4007 933.9817 937.6758 942.5283 945.0079 951.3927 958.8052 978.0013 980.7324 983.2441 989.9494 997.8647 999.8517 1021.6609 1035.0907 1056.6115 1058.4212 1083.8022 1110.2069 1111.0197 1113.8933 1133.8352 1141.4045 1164.2274 1171.8433 1172.8324 1176.9232 1191.2686 1192.8354 1212.4562 1223.7762 1238.8144 1258.2935 1263.9265 1277.2951 1290.8048 1321.8233 1325.2179 1359.5577 1362.2470 1376.7431 1379.0882 1388.0971 1393.5589 1425.1125 1431.8015 1437.7090 1444.4045 1459.0479 1464.1115 1474.8461 1478.5722 1486.0795 1493.3695 1506.0159 1525.9899 1550.8985 1564.7244 1576.4984 1587.4335 1607.8582 1611.9985 1632.0281 1654.9264 2934.2105 2942.8192 2997.9897 3001.4985 3026.8536 3093.9358 3103.8683 3107.2783 3121.3290 3123.3772 3126.0419 3136.7144 3138.0267 3144.1470 3148.3403 3154.5946 3157.7411 3160.1045 3160.9924 3167.6867 3168.0195 3190.6044 3.3143 4.9188 6.0995 4.1743 5.0847 4.2587 2.4331 3.9115 4.1215 2.0956 3.6937 3.1349 5.2976 3.7886 1.5670 2.1353 2.7614 3.8946 3.6260 5.5681 4.9157 4.7056 3.6533 3.6141 3.1247 2.9622 4.2711 4.6593 3.6696 3.7922 4.5116 4.0187 3.6781 3.3317 3.7320 5.2180 6.4270 6.9088 6.0180 5.4487 2.2256 5.8863 1.6079 2.7979 3.9108 1.7798 3.0813 2.2513 2.5299 3.8973 1.3222 2.0170 3.1316 1.2604 1.4812 4.7563 1.4401 1.4482 1.3600 3.0872 1.3691 1.3507 2.7717 1.4036 1.4812 4.8175 2.7467 1.3579 3.0537 2.4679 1.5218 2.5032 1.6253 1.2947 1.2625 2.2508 1.7060 1.9319 1.7663 1.1813 1.0551 1.1411 1.5200 1.2098 1.5936 2.0148 2.2957 1.4646 2.8005 3.0328 1.7194 1.3354 1.4959 2.9528 2.4987 2.1686 5.7307 3.6271 2.8491 1.8769 2.2442 1.5493 2.4070 1.2100 1.0402 1.0459 2.2334 2.7467 1.0868 1.1264 2.4671 10.3709 6.4711 6.7736 6.1960 5.9469 6.7277 6.1228 7.0375 1.0370 1.0396 1.0996 1.1025 1.0836 1.0957 1.0937 1.0892 1.0870 1.0861 1.0849 1.0884 1.0901 1.0872 1.0928 1.0999 1.0963 1.0979 1.0926 1.0955 1.1005 1.0953 0.0001 0.0017 0.0043 0.0052 0.0077 0.0120 0.0085 0.0186 0.0199 0.0160 0.0413 0.0549 0.1145 0.0863 0.0388 0.0539 0.0855 0.1558 0.1756 0.3226 0.3604 0.3896 0.3407 0.3440 0.3022 0.2953 0.4729 0.5475 0.4760 0.5522 0.6825 0.6281 0.6223 0.5833 0.7400 1.0944 1.4239 1.6078 1.5066 1.4847 0.6224 1.6910 0.4734 0.8566 1.2683 0.5993 1.0782 0.8191 0.9294 1.4626 0.5052 0.7860 1.3186 0.5487 0.6583 2.2922 0.7401 0.7502 0.7119 1.6244 0.7301 0.7316 1.5620 0.7954 0.8437 2.7816 1.6114 0.7998 1.8780 1.5579 1.0010 1.6522 1.1248 0.9402 0.9182 1.6454 1.2922 1.4829 1.4106 0.9558 0.8551 0.9313 1.2709 1.0142 1.3803 1.7778 2.0758 1.3663 2.6359 2.9153 1.6879 1.3747 1.5478 3.2158 2.7319 2.4218 6.4216 4.1177 3.2600 2.2459 2.7107 1.8869 2.9588 1.5177 1.3138 1.3405 2.8768 3.5739 1.4280 1.5053 3.3849 14.6971 9.3347 9.9188 9.1993 9.0581 10.3003 9.6084 11.3561 5.2602 5.3045 5.8228 5.8522 5.8494 6.1798 6.2079 6.1959 6.2395 6.2429 6.2464 6.3092 6.3243 6.3325 6.3819 6.4490 6.4407 6.4598 6.4323 6.4768 6.5073 6.5692 0.1610 0.2015 1.3518 1.0878 0.4018 1.9677 0.0653 1.1546 3.5971 0.6724 1.1944 1.6417 0.8650 1.6055 1.8241 1.8710 0.9511 5.2928 1.1476 5.0297 0.5781 7.5450 0.7273 3.1916 1.5408 0.5373 0.5748 6.0116 3.4407 6.8405 0.6019 1.9831 8.6927 5.5092 10.7453 13.0972 0.1412 3.7394 15.1861 7.2142 9.0407 2.4770 77.4757 1.6552 5.7342 54.8362 21.1217 43.5965 18.6847 0.8630 9.2309 64.2762 27.1164 5.9466 3.7790 31.7550 1.3942 4.3610 1.2020 17.2316 0.4086 5.5910 2.5834 1.1803 4.6146 1.1771 1.6456 0.0874 16.6015 4.4598 32.6684 9.6147 10.2301 0.5379 0.3108 17.1711 15.6018 18.8389 17.0010 28.6186 0.1475 7.6317 57.0034 7.0416 27.5252 7.8337 18.1460 13.9551 28.7891 392.4074 39.1753 2.2505 56.0021 163.9338 36.0372 4.3003 0.3689 8.3622 10.2143 4.7208 8.2507 0.4599 16.3327 16.4884 0.1359 21.2901 1.7214 56.7815 1.2253 25.4205 283.2914 178.7227 4.4778 4.6338 15.7873 4.0902 10.5933 213.8477 1.1384 112.4270 100.0747 12.8099 78.1489 4.8929 4.0817 55.0004 11.6273 0.3388 9.7246 0.0362 9.2763 14.6411 6.3750 14.4243 21.9052 14.8115 44.4550 20.4668 16.3603 19.2070 2.9545 8 7 7 6 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 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.03 0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.00 -0.01 -0.01 -0.04 -0.02 0.02 -0.02 -0.02 0.00 -0.03 -0.02 0.00 0.00 0.01 0.03 0.13 -0.10 -0.03 -0.14 0.09 0.03 0.01 -0.02 0.04 -0.01 -0.03 -0.01 0.01 0.01 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