Gaussian 09 GINC-KIMIK2078 CBGUSER 000264494 EM64L-G09RevD.01 26-Feb-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 324.2888999999998 0 1 AuxInfo=1/0/N:27,20,21,26,24,25,23,22,17,19,14,13,11,15,16,8,18,9,10,12,6,7,5,2,3,4,1/E:(2,3)(14,15)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:49C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s5;s3;s3s6;s4;s4;s2;s7;s11s12;s5;s9;s10;s6;s15s16;s7;s9;s10;s12;s14;s17s23;s19;s22s25;s18;s8;s11;s13;s14;s15;s16;s17;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6723.inp" -scrdir="/scratch/" chk=000264494.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 000264494 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 12 12 12 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 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 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 0 0 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 R53 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 20 21 21 21 22 22 23 23 24 25 25 26 27 27 27 2 4 5 3 11 7 8 9 10 6 14 8 17 12 19 28 15 20 16 21 13 29 13 22 30 23 31 18 32 18 33 24 34 27 25 35 36 37 38 39 40 41 26 42 24 43 44 26 45 46 47 48 49 1.3992 1.4818 1.4243 1.4373 1.4561 1.4675 1.3897 1.4103 1.4103 1.4236 1.439 1.4139 1.4395 1.4144 1.4152 1.091 1.4008 1.4936 1.4008 1.4936 1.3509 1.093 1.4534 1.4149 1.0894 1.367 1.0918 1.4018 1.0867 1.4018 1.0867 1.3669 1.0885 1.4948 1.3863 1.0912 1.1014 1.1015 1.0961 1.1014 1.0961 1.1015 1.3859 1.0888 1.4317 1.0883 1.0888 1.4085 1.0884 1.0887 1.1004 1.098 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 4 1 1 3 2 2 7 1 1 9 1 1 6 5 5 8 3 3 12 3 3 6 4 4 15 4 4 16 2 2 13 7 7 13 11 11 12 5 5 23 9 9 18 10 10 18 6 6 24 15 15 16 7 7 25 9 9 9 36 36 37 10 10 10 39 39 40 12 12 26 14 14 24 17 17 23 19 19 26 22 22 25 18 18 18 47 47 48 1 1 1 2 2 2 3 3 3 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 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 4 5 5 3 11 11 7 8 8 9 10 10 6 14 14 8 17 17 12 19 19 6 28 28 15 20 20 16 21 21 13 29 29 13 22 22 12 30 30 23 31 31 18 32 32 18 33 33 24 34 34 16 27 27 25 35 35 36 37 38 37 38 38 39 40 41 40 41 41 26 42 42 24 43 43 23 44 44 26 45 45 25 46 46 47 48 49 48 49 49 120.4154 120.522 119.0626 120.0337 121.1757 118.7906 119.0745 119.2898 121.6356 120.071 120.0712 119.8577 119.1393 122.2353 118.6254 119.6898 119.1624 121.1478 119.6924 121.6582 118.6494 121.3253 120.1047 118.57 119.7537 120.1114 120.1349 119.7537 120.1115 120.1348 121.6975 117.1966 121.1059 119.6454 119.8772 120.4774 121.0997 121.3875 117.5128 120.8573 118.1816 120.9612 120.4168 119.7395 119.8436 120.4168 119.7392 119.8439 120.5909 118.2797 121.1295 119.8011 120.0966 120.0979 120.9055 119.3108 119.7836 111.0807 111.0882 113.119 106.4565 107.3969 107.3744 111.0821 113.1191 111.0867 107.3966 106.4565 107.3746 120.4119 119.3313 120.2568 120.4022 121.0946 118.5032 120.3618 121.152 118.4862 120.1751 120.2711 119.5538 119.9809 120.415 119.6042 110.5312 112.3509 112.349 107.139 107.1391 107.0339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 4 4 5 5 2 2 5 5 2 2 4 4 1 1 11 11 1 1 3 3 2 2 8 8 2 2 7 7 1 1 10 10 1 1 9 9 1 1 14 14 1 1 6 6 5 5 17 17 5 5 8 8 3 3 19 19 3 3 12 12 4 4 20 20 4 4 4 15 15 15 4 4 21 21 4 4 4 16 16 16 2 2 29 29 7 7 22 22 7 7 13 13 5 5 31 31 9 9 32 32 10 10 33 33 6 6 34 34 15 15 15 16 16 16 7 7 35 35 12 12 42 42 14 14 43 43 19 19 45 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 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 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 2 2 2 2 4 4 4 4 5 5 5 5 3 3 3 3 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 14 14 14 14 8 8 8 8 17 17 17 17 12 12 12 12 19 19 19 19 15 15 15 15 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 13 13 13 13 13 13 13 13 22 22 22 22 23 23 23 23 18 18 18 18 18 18 18 18 24 24 24 24 27 27 27 27 27 27 25 25 25 25 26 26 26 26 24 24 24 24 26 26 26 26 3 11 3 11 9 10 9 10 6 14 6 14 7 8 7 8 13 29 13 29 12 19 12 19 6 28 6 28 15 20 15 20 16 21 16 21 8 17 8 17 23 31 23 31 3 28 3 28 24 34 24 34 13 22 13 22 25 35 25 35 18 32 18 32 36 37 38 36 37 38 18 33 18 33 39 40 41 39 40 41 12 30 12 30 11 30 11 30 26 42 26 42 24 43 24 43 16 27 16 27 15 27 15 27 23 44 23 44 47 48 49 47 48 49 26 45 26 45 25 46 25 46 17 44 17 44 22 46 22 46 -180.0 0.0 0.0 180.0 -90.0855 90.0775 89.9146 -89.9224 0.0004 -179.9994 -179.9997 0.0006 179.9998 -0.0002 -0.0002 179.9998 -179.9993 0.0008 0.0007 -179.9992 -0.0003 179.9998 179.9997 -0.0002 0.0002 -180.0 -179.9998 0.0001 -179.8987 0.1106 -0.0614 179.9479 179.8991 -0.1114 0.0618 -179.9487 -0.0004 179.9997 179.9993 -0.0006 -179.9999 0.0003 0.0004 -179.9995 0.0002 -179.9997 -179.9999 0.0002 0.0003 -179.9997 -179.9996 0.0004 0.0005 -179.9997 -179.9997 0.0002 179.9998 -0.0002 -0.0001 179.9999 -0.0426 179.9245 179.9481 -0.0848 -59.164 59.1336 179.973 120.8453 -120.8571 -0.0178 0.0417 -179.9252 -179.9478 0.0853 59.1278 179.9915 -59.1698 -120.8827 -0.019 120.8197 -0.0005 179.9997 179.9993 -0.0004 0.0 179.9997 -179.9999 -0.0001 -0.0002 179.9998 179.9996 -0.0004 0.0 -179.9999 179.9999 0.0 0.1458 179.3855 -179.8212 -0.5816 -0.1454 -179.385 179.8215 0.5819 0.0001 179.9999 -179.9999 0.0 -89.5904 150.7909 30.0272 89.647 -29.9717 -150.7355 0.0001 180.0 -179.9999 0.0 0.0002 -179.9998 -179.9998 0.0001 -0.0003 179.9999 179.9996 -0.0002 -0.0002 179.9999 179.9999 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 294 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= 18449 LenP2D= 57640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.12D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00835 0.00843 0.00851 0.01006 0.01476 0.01513 0.01534 0.01558 0.01564 0.01627 0.01668 0.01678 0.01689 0.01702 0.01709 0.01733 0.01763 0.01841 0.01909 0.01923 0.01975 0.01980 0.01989 0.02020 0.02025 0.02034 0.02044 0.02056 0.02071 0.02072 0.02075 0.02080 0.02081 0.02093 0.02117 0.02138 0.02176 0.02188 0.02270 0.02302 0.07154 0.07205 0.07205 0.07241 0.07244 0.07257 0.12141 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16049 0.16174 0.16542 0.21990 0.22003 0.22351 0.22422 0.22667 0.23326 0.23452 0.23616 0.24421 0.24504 0.24803 0.24921 0.24996 0.24998 0.25000 0.25000 0.25000 0.25015 0.25090 0.26528 0.31505 0.32999 0.33060 0.33515 0.33519 0.33523 0.33535 0.33652 0.33886 0.33900 0.34089 0.34113 0.34365 0.34478 0.34611 0.34681 0.34724 0.34886 0.34894 0.34949 0.34956 0.34974 0.34988 0.35002 0.35042 0.35195 0.35265 0.35969 0.36827 0.37819 0.38016 0.38595 0.38890 0.40084 0.40235 0.40996 0.41339 0.41426 0.41473 0.42292 0.43535 0.44061 0.44289 0.44841 0.45221 0.45365 0.46274 0.46562 0.47712 0.48414 0.49427 0.50613 0.52914 RFO step: Lambda=-1.06278222D-06. 1 2 0.00080348 0.00000033 0.00000029 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.69141 2.84513 2.70666 2.75641 2.74408 2.78556 2.66168 2.69645 2.69644 2.74691 2.72206 2.68409 2.71872 2.72125 2.69670 2.06923 2.67599 2.87149 2.67600 2.87149 2.60390 2.06883 2.73950 2.69693 2.07246 2.63339 2.06953 2.67548 2.07458 2.67548 2.07458 2.63186 2.07253 2.87073 2.65311 2.06761 2.09027 2.09030 2.08554 2.09026 2.08554 2.09030 2.64856 2.07237 2.71319 2.07072 2.07039 2.68763 2.07048 2.07002 2.09336 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2.09256 2.08404 2.10247 2.09668 1.93858 1.94625 1.94625 1.87145 1.87143 1.88635 -3.14158 0.00001 0.00001 -3.14158 -1.57616 1.57589 1.56544 -1.56570 0.00000 -3.14159 3.14159 0.00000 3.14159 -0.00001 -0.00001 3.14158 -3.14159 0.00001 0.00001 -3.14157 0.00001 -3.14159 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 -3.12974 0.01611 0.00143 -3.13590 3.12973 -0.01613 -0.00143 3.13589 -0.00001 3.14159 3.14158 0.00000 -3.14159 0.00001 0.00000 -3.14158 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00342 -3.13809 3.14079 -0.00072 -1.03454 1.04069 -3.13867 2.11134 -2.09661 0.00721 -0.00341 3.13810 -3.14077 0.00074 1.03407 3.13822 -1.04116 -2.11182 -0.00767 2.09613 0.00000 -3.14159 3.14158 -0.00001 -0.00001 3.14158 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00001 -0.00803 3.11602 3.13348 -0.02566 0.00803 -3.11602 -3.13348 0.02565 0.00000 -3.14159 -3.14159 0.00000 -1.56127 2.63558 0.52505 1.56226 -0.52408 -2.63461 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000044 0.003470 0.000803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.183421e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 20 21 21 21 22 22 23 23 24 25 25 26 27 27 27 2 4 5 3 11 7 8 9 10 6 14 8 17 12 19 28 15 20 16 21 13 29 13 22 30 23 31 18 32 18 33 24 34 27 25 35 36 37 38 39 40 41 26 42 24 43 44 26 45 46 47 48 49 1.4242 1.5056 1.4323 1.4586 1.4521 1.4741 1.4085 1.4269 1.4269 1.4536 1.4405 1.4204 1.4387 1.44 1.427 1.095 1.4161 1.5195 1.4161 1.5195 1.3779 1.0948 1.4497 1.4272 1.0967 1.3935 1.0951 1.4158 1.0978 1.4158 1.0978 1.3927 1.0967 1.5191 1.404 1.0941 1.1061 1.1061 1.1036 1.1061 1.1036 1.1061 1.4016 1.0966 1.4358 1.0958 1.0956 1.4222 1.0956 1.0954 1.1078 1.1045 1.1045 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 4 1 1 3 2 2 7 1 1 9 1 1 6 5 5 8 3 3 12 3 3 6 4 4 15 4 4 16 2 2 13 7 7 13 11 11 12 5 5 23 9 9 18 10 10 18 6 6 24 15 15 16 7 7 25 9 9 9 36 36 37 10 10 10 39 39 40 12 12 26 14 14 24 17 17 23 19 19 26 22 22 25 18 18 18 47 47 48 1 1 1 2 2 2 3 3 3 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 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 4 5 5 3 11 11 7 8 8 9 10 10 6 14 14 8 17 17 12 19 19 6 28 28 15 20 20 16 21 21 13 29 29 13 22 22 12 30 30 23 31 31 18 32 32 18 33 33 24 34 34 16 27 27 25 35 35 36 37 38 37 38 38 39 40 41 40 41 41 26 42 42 24 43 43 23 44 44 26 45 45 25 46 46 47 48 49 48 49 49 120.4443 119.9898 119.5659 120.7215 120.4576 118.8209 119.3028 118.3881 122.3091 120.0743 120.0746 119.8483 119.3108 122.3126 118.3766 119.5779 119.1651 121.257 119.3195 122.8323 117.8482 122.0119 120.5005 117.4876 119.2213 120.7774 120.0009 119.2213 120.7776 120.0007 121.5456 117.9882 120.4661 119.6015 119.9374 120.4611 121.4097 120.4209 118.1693 121.0149 118.5863 120.3988 121.847 118.8529 119.3002 121.847 118.8528 119.3002 120.9463 118.6129 120.4409 118.0133 120.9892 120.9899 121.5117 120.0593 118.429 111.4377 111.4564 111.0561 106.5652 108.0723 108.0551 111.4383 111.0561 111.4558 108.0729 106.5652 108.0543 120.9856 118.7225 120.292 120.4899 120.1102 119.3999 120.0072 120.4138 119.579 120.3147 119.8064 119.8789 119.4023 120.474 120.1237 111.08 111.4847 111.4847 107.2374 107.2367 108.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 4 4 5 5 2 2 5 5 2 2 4 4 1 1 11 11 1 1 3 3 2 2 8 8 2 2 7 7 1 1 10 10 1 1 9 9 1 1 14 14 1 1 6 6 5 5 17 17 5 5 8 8 3 3 19 19 3 3 12 12 4 4 20 20 4 4 4 15 15 15 4 4 21 21 4 4 4 16 16 16 2 2 29 29 7 7 22 22 7 7 13 13 5 5 31 31 9 9 32 32 10 10 33 33 6 6 34 34 15 15 15 16 16 16 7 7 35 35 12 12 42 42 14 14 43 43 19 19 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 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 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 2 2 2 2 4 4 4 4 5 5 5 5 3 3 3 3 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 14 14 14 14 8 8 8 8 17 17 17 17 12 12 12 12 19 19 19 19 15 15 15 15 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 13 13 13 13 13 13 13 13 22 22 22 22 23 23 23 23 18 18 18 18 18 18 18 18 24 24 24 24 27 27 27 27 27 27 25 25 25 25 26 26 26 26 24 24 24 24 26 26 26 3 11 3 11 9 10 9 10 6 14 6 14 7 8 7 8 13 29 13 29 12 19 12 19 6 28 6 28 15 20 15 20 16 21 16 21 8 17 8 17 23 31 23 31 3 28 3 28 24 34 24 34 13 22 13 22 25 35 25 35 18 32 18 32 36 37 38 36 37 38 18 33 18 33 39 40 41 39 40 41 12 30 12 30 11 30 11 30 26 42 26 42 24 43 24 43 16 27 16 27 15 27 15 27 23 44 23 44 47 48 49 47 48 49 26 45 26 45 25 46 25 46 17 44 17 44 22 46 22 -179.9995 0.0007 0.0003 -179.9994 -90.3126 90.2981 89.6876 -89.7017 0.0 -179.9998 179.9998 0.0 179.9997 -0.0003 -0.0005 179.9994 -179.9998 0.0007 0.0004 -179.9991 0.0002 -179.9997 -179.9998 0.0003 0.0001 -179.9999 -179.9999 0.0001 -179.2839 0.9464 0.1068 -179.6629 179.2836 -0.9476 -0.1071 179.6617 -0.0002 180.0 179.9996 -0.0002 -180.0 0.0003 0.0002 -179.9994 0.0002 -179.9998 179.9999 -0.0001 0.0 -180.0 -179.9998 0.0002 0.0002 -179.9999 -179.9998 0.0 179.9998 -0.0001 -0.0001 180.0 0.1915 -179.7935 179.9631 -0.022 -59.3494 59.5603 -179.8992 120.8826 -120.2077 0.3329 -0.191 179.7943 -179.9616 0.0237 59.3204 179.8714 -59.5893 -120.9126 -0.3616 120.1776 0.0 -180.0 179.9995 -0.0005 -0.0004 179.9996 179.9998 -0.0003 0.0 180.0 179.9999 -0.0001 0.0 -179.9999 179.9996 -0.0003 -0.4756 178.5293 179.5094 -1.4857 0.4753 -178.5296 -179.5099 1.4852 0.0001 -180.0 -179.9998 0.0001 -89.4594 151.0013 30.079 89.5159 -30.0235 -150.9457 0.0 -180.0 180.0 0.0 0.0 179.9999 180.0 0.0 -0.0001 180.0 179.9998 -0.0001 0.0 -180.0 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.2888999999998 AuxInfo=1/0/N:27,20,21,26,24,25,23,22,17,19,14,13,11,15,16,8,18,9,10,12,6,7,5,2,3,4,1/E:(2,3)(14,15)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:49C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s5;s3;s3s6;s4;s4;s2;s7;s11s12;s5;s9;s10;s6;s15s16;s7;s9;s10;s12;s14;s17s23;s19;s22s25;s18;s8;s11;s13;s14;s15;s16;s17;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.399169 0.000000 2.456984 1.437345 0.000000 1.481823 2.500554 3.819889 0.000000 1.424345 2.451671 2.842006 2.505014 0.000000 2.455632 2.828399 2.444132 3.807299 1.423605 0.000000 3.787655 2.503904 1.467500 5.003983 4.309254 3.796922 0.000000 2.817541 2.439639 1.389740 4.299341 2.453538 1.413935 2.494869 0.000000 2.505825 3.367740 4.659598 1.410328 3.366277 4.643736 5.760622 5.152639 0.000000 2.505826 3.367680 4.659556 1.410325 3.366339 4.643786 5.760549 5.152644 2.441003 0.000000 2.487413 1.456104 2.490411 2.903314 3.793147 4.284206 2.851754 3.759665 3.541708 3.541589 0.000000 4.265871 2.866727 2.492078 5.171223 5.142788 4.936092 1.414416 3.769661 5.819430 5.819317 2.442489 0.000000 3.722809 2.451986 2.860274 4.254016 4.903525 5.108672 2.479269 4.249596 4.813208 4.813074 1.350889 1.453445 0.000000 2.507150 3.780556 4.280338 2.912743 1.438951 2.461712 5.747775 3.757883 3.543941 3.544051 4.994536 6.555776 6.203940 0.000000 3.788622 4.626641 5.983532 2.431484 4.619456 5.963231 7.021594 6.520536 1.400798 2.807641 4.546703 6.925094 5.760816 4.541544 0.000000 3.788625 4.626599 5.983501 2.431485 4.619507 5.963275 7.021534 6.520543 2.807641 1.400802 4.546609 6.924997 5.760701 4.541637 2.425480 0.000000 3.768336 4.267846 3.762014 4.973897 2.469030 1.439528 4.980011 2.485369 5.726504 5.726584 5.723722 6.230502 6.519927 2.814449 6.981674 6.981747 0.000000 4.292264 5.144926 6.548889 2.810442 5.136480 6.527308 7.576363 7.109754 2.432168 2.432168 4.976096 7.418506 6.182337 4.969852 1.401760 1.401756 7.534899 0.000000 4.972763 3.810098 2.517260 6.293893 5.208660 4.353247 1.415250 2.939314 7.053862 7.053802 4.266136 2.433717 3.765971 6.609786 8.356864 8.356815 5.243301 8.940020 0.000000 2.902148 3.525831 4.546073 2.516612 3.528289 4.535056 5.573722 4.950566 1.493582 3.809939 3.828975 5.729171 4.927780 3.834635 2.508736 4.301220 5.545925 3.799237 6.748180 0.000000 2.902153 3.525712 4.545984 2.516611 3.528423 4.535171 5.573562 4.950581 3.809940 1.493581 3.828740 5.728926 4.927498 3.834860 4.301220 2.508738 5.546109 3.799235 6.748050 5.032708 0.000000 5.680613 4.281513 3.789284 6.547021 6.529613 6.211893 2.448711 4.942879 7.139326 7.139201 3.725057 1.414864 2.490056 7.952196 8.185628 8.185517 7.428244 8.663316 2.797801 6.992761 6.992489 0.000000 3.750406 4.892376 5.094163 4.279771 2.440738 2.823150 6.532877 4.237052 4.833888 4.834012 6.210210 7.515768 7.344263 1.367032 5.776495 5.776606 2.428294 6.198129 7.176354 4.948126 4.948392 8.871131 0.000000 4.253700 5.092455 4.881860 5.156357 2.829626 2.437890 6.204165 3.730054 5.801859 5.801969 6.522706 7.373912 7.482449 2.428914 6.904641 6.904741 1.366880 7.398379 6.577506 5.714227 5.714473 8.637214 1.431736 0.000000 6.205016 4.940963 3.787112 7.440440 6.558228 5.739332 2.437241 4.325409 8.151656 8.151576 5.089601 2.805900 4.259345 7.972396 9.402138 9.402069 6.603698 9.971043 1.386291 7.825610 7.825435 2.419742 8.562348 7.947860 0.000000 6.504954 5.132922 4.288557 7.550822 7.129674 6.545157 2.821155 5.164352 8.190226 8.190118 4.872440 2.430553 3.759607 8.568459 9.327176 9.327081 7.586862 9.848494 2.422486 7.934131 7.933895 1.385853 9.328652 8.885980 1.408463 0.000000 5.787007 6.610049 8.025388 4.305195 6.593744 7.997217 9.006599 8.604447 3.799856 3.799868 6.320955 8.753440 7.447469 6.299745 2.510143 2.510157 8.954088 1.494798 10.386093 5.017747 5.017763 9.937278 7.445572 8.719853 11.375339 11.172835 0.000000 3.908506 3.435019 2.154718 5.390266 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2.525100 0.000000 2.540854 3.421402 4.736491 1.426898 3.410196 4.715586 5.839790 5.224565 0.000000 2.540854 3.421291 4.736406 1.426895 3.410308 4.715664 5.839650 5.224560 2.469566 0.000000 2.496740 1.452103 2.505661 2.923548 3.805793 4.307917 2.880118 3.782359 3.576599 3.576392 0.000000 4.317198 2.893141 2.515029 5.229542 5.196900 4.988991 1.440025 3.818337 5.886246 5.886045 2.466236 0.000000 3.761688 2.470005 2.878035 4.300907 4.943501 5.151010 2.497522 4.285639 4.870829 4.870599 1.377926 1.449679 0.000000 2.516362 3.807824 4.324828 2.946609 1.440455 2.485587 5.798770 3.784816 3.588527 3.588740 5.012916 6.612188 6.249178 0.000000 3.833714 4.693460 6.073503 2.452378 4.672675 6.046279 7.114845 6.604883 1.416076 2.828379 4.599338 7.004525 5.834079 4.595701 0.000000 3.833716 4.693384 6.073442 2.452378 4.672756 6.046341 7.114736 6.604883 2.828378 1.416080 4.599186 7.004365 5.833896 4.595863 2.427329 0.000000 3.798983 4.294593 3.790137 5.033098 2.494204 1.438685 5.016399 2.491553 5.795501 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4.340104 2.466865 2.850591 6.597373 4.270914 4.902833 4.903063 6.251531 7.591684 7.410259 1.393530 5.853914 5.854102 2.449717 6.294118 7.271461 5.034368 5.034858 8.961125 0.000000 4.296264 5.141581 4.937959 5.223420 2.864228 2.463779 6.268032 3.763575 5.876968 5.877159 6.566187 7.452762 7.548703 2.456352 6.988211 6.988369 1.392719 7.501737 6.674327 5.806961 5.807387 8.731475 1.435759 0.000000 6.295520 5.000272 3.833233 7.541361 6.654223 5.824549 2.470202 4.404249 8.259785 8.259628 5.141096 2.834557 4.284230 8.069848 9.521724 9.521596 6.693690 10.117903 1.403965 7.940716 7.940372 2.438096 8.674872 8.064015 0.000000 6.594157 5.193910 4.341432 7.645476 7.224856 6.634715 2.867730 5.248952 8.291214 8.291015 4.927436 2.461839 3.784620 8.665140 9.438615 9.438449 7.680349 9.986449 2.451447 8.040854 8.040417 1.401555 9.443448 9.005219 1.422232 0.000000 5.884321 6.734523 8.171246 4.378952 6.691939 8.126474 9.158540 8.740028 3.866383 3.866390 6.439282 8.892595 7.585084 6.392016 2.554802 2.554806 9.075933 1.519123 10.555126 5.094956 5.094962 10.081504 7.554389 8.836833 11.550844 11.340720 0.000000 3.950507 3.467248 2.179093 5.456041 3.461874 2.156878 2.768682 1.094990 6.293371 6.293367 4.679497 4.196345 4.956186 4.640883 7.683287 7.683287 2.684734 8.315747 2.680125 6.005095 6.005094 5.166402 4.879039 4.072697 4.029304 5.111041 9.834175 0.000000 2.700453 2.190714 3.487459 2.511960 4.127603 4.928852 3.974856 4.649403 2.998196 2.997969 1.094777 3.461836 2.151034 5.112942 3.775038 3.774867 6.344480 4.135488 5.400343 3.579790 3.579381 4.646592 6.450482 6.984648 6.207899 5.898216 5.444190 5.621634 0.000000 4.647383 3.466763 3.974626 4.927819 5.918401 6.222120 3.478361 5.382334 5.360395 5.360137 2.152158 2.192121 1.096697 7.162376 6.124640 6.124424 7.641353 6.495708 4.645789 5.540289 5.539752 2.703765 8.379482 8.593841 4.896261 4.101713 7.658061 6.036671 2.488322 0.000000 2.741401 4.157539 4.968355 2.562840 2.187207 3.474321 6.418374 4.665094 3.032647 3.032894 5.137199 7.046800 6.466419 1.095147 3.786637 3.786829 3.934481 4.132565 7.448073 3.626110 3.626561 8.473630 2.164660 3.452857 8.790009 9.251925 5.399345 5.601114 5.000593 7.271158 0.000000 4.708934 5.504050 6.836712 3.442762 5.484113 6.810345 7.826666 7.362661 2.170450 3.926178 5.353100 7.673380 6.502096 5.349684 1.097818 3.424346 7.775567 2.175088 9.161154 2.728737 5.445582 8.886694 6.522338 7.659631 10.176590 10.058406 2.757035 8.414747 4.534483 6.719703 4.543747 0.000000 4.708937 5.503935 6.836615 3.442760 5.484234 6.810441 7.826491 7.362659 3.926176 2.170453 5.352868 7.673122 6.501806 5.349928 3.424346 1.097818 7.775734 2.175084 9.160994 5.445581 2.728736 8.886392 6.522633 7.659883 10.176377 10.058131 2.757044 8.414745 4.534232 6.719356 4.544028 4.334369 0.000000 4.673989 4.923080 4.118130 6.004007 3.481869 2.187209 5.113672 2.712568 6.772914 6.773024 6.350263 6.488279 6.988361 3.936057 8.078464 8.078555 1.096736 8.679678 5.108009 6.509781 6.510036 7.569050 3.449769 2.165699 6.418331 7.549308 10.133783 2.441046 7.067993 8.084295 5.031203 8.777417 8.777564 0.000000 5.217291 4.234960 2.789571 6.658011 5.154158 4.045362 2.190369 2.688047 7.455905 7.455822 4.976150 3.455441 4.681005 6.471792 8.822805 8.822741 4.681189 9.456874 1.094133 7.109623 7.109445 3.912760 6.850497 6.071908 2.151940 3.432180 10.960733 2.001688 6.056714 5.617893 7.341215 9.523011 9.522904 4.296961 0.000000 2.915484 3.719429 4.524113 2.884353 3.088134 4.007754 5.687165 4.614868 2.181991 4.231870 4.369812 6.093358 5.495074 3.241456 3.284335 4.869254 4.823239 4.516784 6.751542 1.106121 5.338718 7.400619 4.194386 4.905845 7.932402 8.224549 5.780494 5.519545 4.282267 6.196144 3.145589 3.507151 5.947747 5.699734 6.833941 0.000000 2.931607 3.100758 4.037951 2.886037 3.753454 4.546716 4.863196 4.642743 2.182237 4.230063 3.215056 4.903723 4.149237 4.418811 3.280648 4.865117 5.688394 4.513800 6.052616 1.106138 5.335532 6.105179 5.558223 6.116840 7.042907 7.071233 5.786052 5.559610 3.097235 4.692656 4.345525 3.501013 5.941718 6.448872 6.403872 1.773333 0.000000 4.050906 4.647529 5.677123 3.477245 4.641959 5.661912 6.621030 6.087520 2.175305 4.644730 4.766638 6.664968 5.796271 4.780564 2.631443 4.845412 6.585808 4.046415 7.799158 1.103618 6.013347 7.858284 5.829018 6.661963 8.820797 8.852440 5.029857 7.021044 4.357946 6.215593 4.387140 2.349213 5.922639 7.455433 8.074436 1.788536 1.788355 0.000000 2.915102 3.718728 4.523397 2.884171 3.088077 4.007560 5.686316 4.614370 4.231760 2.181996 4.369010 6.092423 5.494169 3.241864 4.869277 3.284513 4.823273 4.516924 6.750718 5.338518 1.106118 7.399640 4.194911 4.906177 7.931507 8.223582 5.780720 5.519052 4.281583 6.195236 3.146139 5.947774 3.507430 5.699682 6.833218 5.323675 5.608016 6.285216 0.000000 4.050908 4.647432 5.677033 3.477242 4.642060 5.661992 6.620873 6.087512 4.644730 2.175305 4.766462 6.664750 5.796044 4.780757 4.845411 2.631442 6.585946 4.046410 7.799008 6.013347 1.103618 7.858031 5.829251 6.662168 8.820604 8.852201 5.029860 7.021036 4.357789 6.215336 4.387339 5.922639 2.349212 7.455553 8.074329 6.285295 6.281782 6.819645 1.788540 0.000000 2.932010 3.100853 4.038163 2.886223 3.754169 4.547436 4.863170 4.643247 4.230182 2.182233 3.214695 4.903397 4.148739 4.419627 4.865097 3.280471 5.689233 4.513656 6.052666 5.335735 1.106141 6.104757 5.559133 6.117765 7.042811 7.070932 5.785840 5.560115 3.096754 4.691984 4.346241 5.941695 3.500730 6.449680 6.404094 5.608593 5.317448 6.281866 1.773334 1.788350 0.000000 6.329422 4.932357 4.691286 7.001695 7.330445 7.165612 3.467893 5.960600 7.514829 7.514580 4.078674 2.177995 2.704451 8.723086 8.437539 8.437328 8.443045 8.885213 3.915564 7.437206 7.436669 1.096649 9.751505 9.629151 3.437515 2.171993 10.092382 6.207065 4.776322 2.446540 9.069218 9.005987 9.005638 8.581318 5.009402 7.903710 6.455455 8.137567 7.902711 8.137283 6.454882 0.000000 4.675313 5.920478 6.225165 4.976001 3.460447 3.946295 7.678918 5.366642 5.402647 5.402908 7.169908 8.638256 8.381984 2.162117 6.155014 6.155237 3.434902 6.513983 8.367214 5.595534 5.596085 10.020732 1.095780 2.192439 9.770649 10.530987 7.627250 5.954976 7.261549 9.316134 2.497408 6.750933 6.751289 4.346732 7.935541 4.752846 6.265657 6.258856 4.753548 6.259127 6.266573 10.785978 0.000000 5.391832 6.212202 5.912416 6.288500 3.959718 3.459448 7.178164 4.653190 6.897055 6.897261 7.645384 8.422320 8.594248 3.440944 7.961506 7.961680 2.164468 8.461652 7.443558 6.780050 6.780508 9.657687 2.194245 1.095603 8.805341 9.834334 9.745752 4.776047 8.079582 9.650666 4.348549 8.591422 8.591704 2.503018 6.733209 5.824236 7.118089 7.575270 5.824637 7.575497 7.119044 10.590217 2.514496 0.000000 7.213343 5.976830 4.713680 8.518674 7.431682 6.457008 3.457926 5.053937 9.245872 9.245727 6.212493 3.930202 5.379877 8.812634 10.536934 10.536815 7.150261 11.150470 2.168134 8.871052 8.870735 3.430515 9.291078 8.541330 1.095649 2.185348 12.598088 4.470611 7.287033 5.974492 9.602246 11.185629 11.185429 6.716625 2.469489 8.784724 7.985608 9.746516 8.783854 9.746332 7.985568 4.343959 10.381599 9.183595 0.000000 7.669418 6.260721 5.436837 8.679494 8.320057 7.716332 3.963116 6.321634 9.293575 9.293363 5.896323 3.456051 4.668249 9.760390 10.401668 10.401488 8.729956 10.936567 3.442247 9.027483 9.027018 2.172899 10.532930 10.068174 2.187785 1.095407 12.253324 6.122123 6.814614 4.798361 10.340134 10.992709 10.992408 8.547657 4.330525 9.246344 8.028053 9.795317 9.245354 9.795059 8.027692 2.510246 11.621780 10.874998 2.517800 0.000000 6.349572 7.358022 8.754061 4.875443 6.955741 8.409080 9.846882 9.173822 4.359764 4.360061 7.238174 9.704351 8.453716 6.426928 3.085751 3.086157 9.216217 2.178389 11.212881 5.530403 5.530890 10.947788 7.452149 8.810285 12.280730 12.164762 1.107757 10.257000 6.302701 8.611511 5.365061 3.193033 3.193732 10.300054 11.532527 6.057614 6.359897 5.421346 6.058360 5.421904 6.360160 11.025740 7.365362 9.639694 13.303687 13.111539 0.000000 6.380790 7.130236 8.571849 4.898682 7.259075 8.670003 9.482499 9.213162 4.624297 4.119054 6.716079 9.125392 7.782013 7.032118 3.427493 2.721346 9.660850 2.180977 10.888288 5.947800 5.119660 10.255021 8.212335 9.469035 11.827526 11.543705 1.104486 10.303451 5.690352 7.763593 6.068989 3.751149 2.513534 10.703314 11.344185 6.666058 6.536339 5.970652 5.908973 4.842540 5.762704 10.196862 8.309359 10.389844 12.886515 12.420398 1.781050 0.000000 6.380799 7.130134 8.571769 4.898688 7.259197 8.670108 9.482341 9.213176 4.119199 4.624177 6.715843 9.125138 7.781711 7.032359 2.721560 3.427326 9.661030 2.180979 10.888149 5.119906 5.947597 10.254718 8.212638 9.469300 11.827333 11.543437 1.104489 10.303469 5.690065 7.763208 6.069268 2.513939 3.750875 10.703478 11.344106 5.909075 5.763100 4.842834 6.666155 5.970419 6.535817 10.196497 8.309733 10.390146 12.886339 12.420101 1.781044 1.788316 0.000000 0.2834757 0.1418564 0.1061633 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= 298 298 298 298 302 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 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= 18365 LenP2D= 57169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.23D-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= 297 297 297 300 302 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1040.28218659424 -1040.43314462853 -0.150958034285 -1040.67881475476 -0.245670126237 -1040.66997045992 0.008844294849 -1040.68732634210 -0.017355882188 -1040.68780762911 -0.000481287004 -1040.68783614347 -0.000028514359 -1040.68784762093 -0.000011477468 -1040.68805725271 -0.000209631778 -1040.68808628871 -0.000029035993 -1040.68808098085 0.000005307856 -1040.68808681490 -0.000005834051 -1040.68808703690 -0.000000221995 -1040.68808703882 -0.000000001927 -1040.68808703896 -0.000000000139 -1040.68808703911 -0.000000000151 -1040.68808703907 0.000000000045 -1040.68808704 17 1.036360012056e+03 -6.957726108710e+03 2.609570351675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 402653184 MDV= 402450531 LenX= 402450531 LenY= 402351494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.62753690e-02 -1.90502200e-02 -3.57188746e-05 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 6 6 6 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 -0.008770972 0.005626139 0.000000449 0.005906111 -0.011032953 -0.000000506 0.010365757 -0.007147622 -0.000000351 -0.001569936 -0.002194016 0.000000393 -0.011254413 -0.005458199 -0.000000595 0.012102356 0.013560284 0.000000800 -0.004896699 0.011903746 0.000000685 -0.000183086 0.009517819 0.000000449 -0.001158948 0.000117970 -0.004688256 -0.001160189 0.000119816 0.004687636 -0.023514900 0.011308890 0.000000683 -0.006988359 -0.013240133 -0.000000682 0.022411046 -0.006349682 -0.000000393 -0.000757302 -0.020687874 -0.000001842 0.000703500 0.000305622 0.002098657 0.000703371 0.000306994 -0.002098539 0.015749533 -0.010933838 -0.000000641 -0.006316366 -0.006264056 0.000001479 -0.004729560 0.007713402 0.000000615 0.007323223 0.004510073 -0.009352145 0.007324116 0.004507884 0.009353223 -0.003037678 -0.006161775 -0.000000543 -0.001767068 0.017990130 0.000001349 -0.015353615 0.011007316 0.000000830 0.009886270 0.003695771 -0.000000047 0.011250879 -0.003638255 0.000000137 -0.009946141 -0.006040713 -0.000000466 -0.000064734 0.003025630 0.000000125 -0.000830086 -0.001347974 -0.000000039 -0.000461314 -0.004905481 -0.000000384 -0.002111122 -0.000884655 0.000000004 -0.002550324 -0.002078631 -0.005722226 -0.002550771 -0.002079943 0.005721782 0.004286521 0.003264615 0.000000302 0.002566006 0.001135611 0.000000072 0.001098382 0.003246985 -0.000875877 0.003379395 -0.000294593 -0.000941510 -0.003979709 -0.002582747 -0.002311178 0.001099683 0.003244495 0.000874543 -0.003979830 -0.002582670 0.002310419 0.003380278 -0.000296643 0.000943365 -0.000417229 -0.005055554 -0.000000415 -0.004974075 0.001258363 0.000000085 0.000893353 0.004829089 0.000000256 0.003935999 0.002885051 0.000000196 0.004087928 -0.002494439 -0.000000056 -0.004985835 0.001869900 -0.000002483 -0.000071472 -0.001598061 0.004165241 -0.000071974 -0.001601089 -0.004164601 0.023514900 0.006137697 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1040.69759641240 -1040.69762312370 -0.000026711306 -1040.69762088398 0.000002239728 -1040.69762369716 -0.000002813182 -1040.69762378050 -0.000000083344 -1040.69762379326 -0.000000012753 -1040.69762379914 -0.000000005888 -1040.69762379962 -0.000000000475 -1040.69762379972 -0.000000000096 -1040.69762379973 -0.000000000018 -1040.69762380 10 1.035124541660e+03 -6.903243206287e+03 2.583056175275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 402653184 MDV= 402450531 LenX= 402450531 LenY= 402351494 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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1.539363 1.289978 1.282592 1.360129 1.351994 1.433639 1.045611 1.111923 1.232095 1.191215 1.397969 1.561084 0.926942 1.445653 1.267122 1.509861 1.342832 1.267127 1.234492 1.486807 1.592213 1.329275 1.889054 1.380446 1.536533 1.404215 1.676786 1.948488 1.802315 1.640090 1.451612 1.768451 2.098391 2.052232 1.676583 1.754348 1.448575 1.670707 1.606864 1.737243 1.794869 1.887620 2.251212 2.115435 1.497794 1.812940 1.929406 1.775178 2.042736 1.574415 1.910224 2.251115 1.636812 1.800815 1.650508 2.287542 1.660408 2.015462 2.205053 2.135391 1.684219 2.589180 1.836059 2.062376 2.380809 2.334272 1.857455 1.548845 2.003291 2.064431 2.231984 2.438040 1.599776 1.553715 2.004745 2.102264 1.823873 1.690303 2.362146 2.236376 2.336791 2.577924 1.886843 2.380709 1.975386 2.720973 2.873438 1.698986 2.636456 2.979976 2.803246 2.612548 2.876885 2.698410 1.874624 2.926080 2.917771 2.198781 2.298580 2.216948 2.309582 2.233793 2.415751 2.354332 2.377044 2.536794 2.946500 2.551179 2.583821 2.818935 2.978621 2.943759 3.077795 2.878979 2.834319 2.898433 2.721425 2.910452 2.908011 2.812183 2.835171 2.912194 3.174868 2.874319 2.655796 2.587126 2.842221 2.741125 2.793753 2.837622 2.702919 2.693000 2.684290 2.554144 2.776930 2.556218 2.975002 2.958500 2.837297 2.819086 2.801290 2.713221 3.009752 3.085348 3.037331 2.707675 2.761672 2.951210 3.017367 2.666382 2.901199 3.249914 2.883153 2.996316 2.903288 2.924019 2.949000 57.410795 57.408435 57.408181 57.408861 57.407479 57.399227 57.403940 57.410284 57.409147 57.415537 57.395562 57.410534 57.395113 57.389605 57.401267 57.408555 57.410802 57.395487 57.396584 57.411100 57.400926 57.391087 57.393243 57.384588 57.393277 57.383838 57.399254 1.035124541660D+03 PT4040.600S 2018-02-26T19:39:56.000+01:00 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 C C C 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.17432 0.81360 0.74382 0.50545 0.91092 0.91453 0.77241 -0.10412 0.01458 0.21775 1.17434 0.81367 0.74636 0.51777 0.91522 0.91583 0.77601 -0.27085 -0.08763 0.23237 1.17432 0.81367 0.74629 0.48468 0.90628 0.92679 0.77388 -0.23644 -0.13169 0.21900 1.17430 0.81370 0.73926 0.53028 0.86563 0.83175 0.91470 0.01170 0.15634 -0.04540 1.17434 0.81366 0.74824 0.50921 0.91451 0.91907 0.77536 -0.16613 -0.11218 0.23041 1.17434 0.81372 0.75108 0.45327 0.92080 0.92205 0.76802 -0.35011 -0.16677 0.20588 1.17434 0.81371 0.74845 0.49531 0.91423 0.91500 0.77466 -0.07508 -0.10531 0.21934 1.17431 0.81379 0.74200 0.64491 0.93040 0.93074 0.76885 0.22055 0.33316 0.25194 1.17442 0.81378 0.75336 0.42930 0.86849 0.80122 0.90099 -0.03432 0.10332 -0.15604 1.17442 0.81378 0.75336 0.42930 0.86849 0.80122 0.90099 -0.03430 0.10329 -0.15605 1.17436 0.81386 0.74962 0.58177 0.95447 0.91336 0.75223 0.17345 0.10213 0.24069 1.17435 0.81377 0.75376 0.46723 0.92414 0.91570 0.76827 -0.06803 -0.37923 0.20716 1.17437 0.81394 0.74898 0.57364 0.92266 0.93666 0.75699 0.15087 0.17952 0.25885 1.17437 0.81390 0.75252 0.56464 0.93032 0.93380 0.75154 0.16968 0.06012 0.24132 1.17437 0.81395 0.74684 0.57566 0.87595 0.82248 0.92325 0.21117 0.25238 0.23289 1.17437 0.81395 0.74684 0.57564 0.87595 0.82248 0.92324 0.21122 0.25242 0.23292 1.17437 0.81396 0.75141 0.56677 0.94201 0.91365 0.75855 0.19743 0.11233 0.25402 1.17442 0.81400 0.75755 0.38952 0.85637 0.79375 0.92187 -0.02463 0.09649 -0.25678 1.17436 0.81398 0.75053 0.54658 0.91673 0.94187 0.76034 0.00903 0.18829 0.24726 1.17418 0.81423 0.71973 0.75723 0.92742 0.92837 0.87914 0.24160 0.23532 0.18080 1.17418 0.81423 0.71973 0.75723 0.92742 0.92838 0.87914 0.24160 0.23532 0.18080 1.17438 0.81397 0.75175 0.56109 0.91806 0.93868 0.75734 0.07971 0.19633 0.25362 1.17441 0.81410 0.75331 0.54014 0.92746 0.92565 0.75219 0.10939 0.01100 0.25343 1.17441 0.81412 0.75286 0.54268 0.91353 0.93862 0.75315 -0.03515 0.14972 0.24809 1.17440 0.81409 0.75277 0.53741 0.93449 0.91706 0.75397 0.11641 0.01364 0.24841 1.17440 0.81413 0.75348 0.54122 0.93748 0.91621 0.75347 0.10921 0.00742 0.24577 1.17419 0.81431 0.72324 0.73118 0.88960 0.90727 0.93421 0.17911 0.21242 0.25368 0.51880 0.24837 0.51388 0.21767 0.51579 0.25092 0.51397 0.21937 0.51695 0.24566 0.51695 0.24565 0.51685 0.23585 0.51987 0.25781 0.50771 0.24512 0.50781 0.24401 0.51284 0.26162 0.50771 0.24513 0.51284 0.26162 0.50781 0.24400 0.51648 0.24198 0.51608 0.25621 0.51619 0.25525 0.51618 0.25665 0.51610 0.25482 0.50713 0.25910 0.51037 0.26583 0.51037 0.26583 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 C C C 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 0.036745 0.266924 0.323204 0.007734 0.193520 0.507733 0.125356 -0.810643 0.345497 0.345510 -0.455932 0.422882 -0.516480 -0.392210 -0.628918 -0.629018 -0.484492 0.477433 -0.348958 -0.858018 -0.858020 -0.444925 -0.261088 -0.252008 -0.262657 -0.252790 -0.819225 0.232829 0.268451 0.233291 0.266656 0.237392 0.237394 0.247298 0.222320 0.247166 0.248178 0.225536 0.247156 0.225538 0.248188 0.241545 0.227716 0.228567 0.227170 0.229077 0.233779 0.223797 0.223799 0.00000 -1.23693995e-01 -3.47952335e-02 -3.13220788e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3144 -0.0884 -0.0001 0.3266 -138.3380 -142.8089 -160.3235 3.1788 0.0016 0.0003 8.8188 4.3479 -13.1667 3.1788 0.0016 0.0003 62.6742 44.0061 0.0156 21.7241 -14.6803 0.0002 -25.5850 -11.1528 0.0101 0.0038 -8227.7452 -3882.4659 -1009.3889 -69.2407 -0.0357 -230.2884 -0.0118 -0.0765 -0.0594 -1976.9421 -1750.8902 -946.7548 0.0005 -0.0388 17.1713 0 -1040.6976238 3.431E-9 6.721E-5 6.5565512,3.2325506,-9.7891018,2.3633304,0.0011664,0.0002577 C01 [X(C27H22)] -0.123694 -0.0347952 -0.0000313 @ 0.000185502 0.000087284 0.000000038 -0.000169640 -0.000004803 0.000000049 -0.000025943 0.000090386 0.000000027 0.000035601 0.000105570 -0.000000089 -0.000181102 -0.000157411 -0.000000058 0.000182486 0.000076007 0.000000019 0.000034859 0.000147991 0.000000035 -0.000063369 -0.000081845 -0.000000003 0.000019863 0.000025366 0.000126199 0.000019948 0.000025162 -0.000126097 0.000032151 -0.000051563 -0.000000060 0.000100338 -0.000117271 -0.000000020 -0.000055068 -0.000050878 0.000000009 0.000040390 -0.000057787 0.000000008 -0.000125508 -0.000119602 -0.000170849 -0.000125713 -0.000119176 0.000170912 0.000105989 -0.000023568 -0.000000004 0.000139613 0.000120124 -0.000000132 -0.000030792 -0.000042109 -0.000000006 -0.000064005 -0.000007816 -0.000064448 -0.000063716 -0.000008305 0.000064509 0.000008710 -0.000014371 -0.000000010 -0.000031836 0.000148901 0.000000026 -0.000116585 0.000007579 0.000000018 0.000089363 -0.000002669 -0.000000017 0.000008937 0.000016438 0.000000003 0.000017645 -0.000043304 0.000000069 0.000080733 -0.000033193 -0.000000014 0.000053033 -0.000047812 -0.000000037 -0.000045677 0.000026521 -0.000000031 -0.000023388 0.000050573 0.000000039 0.000007455 0.000025206 0.000104263 0.000007510 0.000025142 -0.000104274 -0.000055276 0.000039908 0.000000009 -0.000040895 0.000048127 0.000000013 0.000005573 -0.000052802 -0.000016040 -0.000042530 -0.000003844 -0.000019030 0.000102553 0.000077314 0.000020224 0.000005189 -0.000052630 0.000016223 0.000102671 0.000077127 -0.000020222 -0.000042553 -0.000003370 0.000018810 -0.000004053 0.000029752 -0.000000010 0.000002077 -0.000084335 0.000000015 0.000089409 -0.000020329 0.000000008 -0.000049200 0.000002149 0.000000002 -0.000031530 -0.000010425 -0.000000019 0.000023634 -0.000035108 0.000000028 -0.000056418 -0.000003182 -0.000088270 -0.000056439 -0.000003119 0.000088187 324.2888999999998 AuxInfo=1/0/N:27,20,21,26,24,25,23,22,17,19,14,13,11,15,16,8,18,9,10,12,6,7,5,2,3,4,1/E:(2,3)(14,15)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:49C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s5;s3;s3s6;s4;s4;s2;s7;s11s12;s5;s9;s10;s6;s15s16;s7;s9;s10;s12;s14;s17s23;s19;s22s25;s18;s8;s11;s13;s14;s15;s16;s17;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000264494 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C27H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.2888999999998 0 1 AuxInfo=1/0/N:27,20,21,26,24,25,23,22,17,19,14,13,11,15,16,8,18,9,10,12,6,7,5,2,3,4,1/E:(2,3)(14,15)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:49C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s5;s3;s3s6;s4;s4;s2;s7;s11s12;s5;s9;s10;s6;s15s16;s7;s9;s10;s12;s14;s17s23;s19;s22s25;s18;s8;s11;s13;s14;s15;s16;s17;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7276.inp" -scrdir="/scratch/" chk=000264494-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 000264494 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 12 12 12 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 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 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 0 0 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| 0.000287 0.000073 0.021357 0.005038 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.141322e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2244.3649039494 314 736 314 92 92 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 0 324.2888999999998 AuxInfo=1/0/N:27,20,21,26,24,25,23,22,17,19,14,13,11,15,16,8,18,9,10,12,6,7,5,2,3,4,1/E:(2,3)(14,15)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:49C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s5;s3;s3s6;s4;s4;s2;s7;s11s12;s5;s9;s10;s6;s15s16;s7;s9;s10;s12;s14;s17s23;s19;s22s25;s18;s8;s11;s13;s14;s15;s16;s17;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.424231 0.000000 2.505712 1.458628 0.000000 1.505579 2.543272 3.887223 0.000000 1.432302 2.473706 2.885354 2.538964 0.000000 2.490568 2.856007 2.474326 3.869724 1.453604 0.000000 3.841037 2.530822 1.474056 5.073371 4.358988 3.834301 0.000000 2.855915 2.462730 1.408501 4.361494 2.483672 1.420359 2.525100 0.000000 2.540855 3.421402 4.736491 1.426898 3.410196 4.715585 5.839790 5.224565 0.000000 2.540854 3.421290 4.736405 1.426894 3.410307 4.715664 5.839649 5.224559 2.469566 0.000000 2.496739 1.452102 2.505661 2.923548 3.805792 4.307916 2.880118 3.782358 3.576599 3.576392 0.000000 4.317197 2.893141 2.515029 5.229542 5.196900 4.988990 1.440025 3.818336 5.886246 5.886045 2.466236 0.000000 3.761688 2.470005 2.878035 4.300907 4.943501 5.151010 2.497522 4.285638 4.870829 4.870598 1.377927 1.449679 0.000000 2.516362 3.807823 4.324828 2.946608 1.440455 2.485587 5.798770 3.784816 3.588527 3.588740 5.012915 6.612187 6.249178 0.000000 3.833714 4.693460 6.073503 2.452378 4.672675 6.046279 7.114845 6.604883 1.416076 2.828379 4.599338 7.004525 5.834080 4.595701 0.000000 3.833716 4.693384 6.073442 2.452377 4.672755 6.046340 7.114736 6.604882 2.828378 1.416079 4.599185 7.004365 5.833896 4.595862 2.427330 0.000000 3.798983 4.294594 3.790137 5.033098 2.494205 1.438686 5.016399 2.491554 5.795502 5.795631 5.746570 6.284327 6.561486 2.839335 7.061960 7.062065 0.000000 4.365545 5.241461 6.667715 2.860039 5.214664 6.635934 7.698564 7.221399 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7.455905 7.455822 4.976151 3.455441 4.681005 6.471792 8.822806 8.822741 4.681189 9.456875 1.094133 7.109624 7.109445 3.912760 6.850497 6.071908 2.151941 3.432180 10.960733 2.001687 6.056715 5.617894 7.341215 9.523011 9.522904 4.296961 0.000000 2.915485 3.719430 4.524113 2.884354 3.088135 4.007754 5.687165 4.614868 2.181991 4.231871 4.369811 6.093358 5.495074 3.241456 3.284335 4.869255 4.823240 4.516784 6.751542 1.106121 5.338719 7.400619 4.194386 4.905846 7.932402 8.224549 5.780494 5.519545 4.282267 6.196144 3.145590 3.507151 5.947748 5.699734 6.833941 0.000000 2.931608 3.100758 4.037951 2.886037 3.753455 4.546716 4.863197 4.642744 2.182237 4.230063 3.215056 4.903723 4.149237 4.418811 3.280647 4.865117 5.688395 4.513800 6.052616 1.106139 5.335532 6.105179 5.558223 6.116840 7.042908 7.071234 5.786052 5.559611 3.097235 4.692657 4.345524 3.501012 5.941718 6.448873 6.403873 1.773333 0.000000 4.050905 4.647528 5.677122 3.477244 4.641958 5.661912 6.621029 6.087519 2.175304 4.644729 4.766637 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4.547435 4.863170 4.643246 4.230182 2.182233 3.214694 4.903396 4.148739 4.419627 4.865098 3.280471 5.689233 4.513656 6.052665 5.335735 1.106142 6.104756 5.559132 6.117766 7.042811 7.070931 5.785840 5.560115 3.096754 4.691984 4.346241 5.941695 3.500729 6.449680 6.404094 5.608593 5.317448 6.281865 1.773333 1.788350 0.000000 6.329422 4.932357 4.691287 7.001696 7.330445 7.165611 3.467893 5.960600 7.514829 7.514580 4.078674 2.177996 2.704451 8.723086 8.437540 8.437328 8.443045 8.885214 3.915564 7.437206 7.436669 1.096649 9.751505 9.629151 3.437515 2.171993 10.092382 6.207064 4.776323 2.446540 9.069218 9.005986 9.005638 8.581319 5.009402 7.903710 6.455456 8.137566 7.902712 8.137284 6.454882 0.000000 4.675314 5.920478 6.225165 4.976001 3.460447 3.946295 7.678918 5.366642 5.402646 5.402908 7.169908 8.638256 8.381984 2.162117 6.155014 6.155237 3.434903 6.513983 8.367214 5.595533 5.596084 10.020732 1.095781 2.192440 9.770649 10.530987 7.627249 5.954977 7.261549 9.316134 2.497408 6.750932 6.751289 4.346732 7.935541 4.752847 6.265657 6.258856 4.753548 6.259126 6.266573 10.785979 0.000000 5.391832 6.212202 5.912416 6.288500 3.959719 3.459449 7.178165 4.653190 6.897056 6.897261 7.645384 8.422320 8.594248 3.440945 7.961506 7.961680 2.164468 8.461653 7.443558 6.780050 6.780509 9.657687 2.194246 1.095603 8.805342 9.834334 9.745753 4.776048 8.079582 9.650667 4.348550 8.591422 8.591705 2.503017 6.733209 5.824236 7.118089 7.575270 5.824638 7.575497 7.119045 10.590217 2.514497 0.000000 7.213342 5.976830 4.713680 8.518674 7.431682 6.457008 3.457926 5.053936 9.245872 9.245727 6.212493 3.930202 5.379876 8.812634 10.536934 10.536814 7.150260 11.150470 2.168134 8.871052 8.870735 3.430515 9.291078 8.541330 1.095649 2.185348 12.598088 4.470610 7.287033 5.974492 9.602246 11.185628 11.185429 6.716625 2.469489 8.784723 7.985608 9.746515 8.783854 9.746332 7.985568 4.343959 10.381599 9.183595 0.000000 7.669418 6.260721 5.436837 8.679494 8.320057 7.716332 3.963116 6.321634 9.293575 9.293363 5.896323 3.456051 4.668249 9.760390 10.401667 10.401487 8.729956 10.936567 3.442247 9.027482 9.027018 2.172899 10.532930 10.068174 2.187785 1.095406 12.253323 6.122123 6.814614 4.798360 10.340134 10.992708 10.992407 8.547657 4.330526 9.246343 8.028053 9.795316 9.245354 9.795059 8.027692 2.510245 11.621781 10.874999 2.517801 0.000000 6.349572 7.358022 8.754061 4.875442 6.955740 8.409080 9.846882 9.173821 4.359764 4.360061 7.238173 9.704351 8.453716 6.426927 3.085751 3.086158 9.216217 2.178388 11.212881 5.530403 5.530890 10.947787 7.452148 8.810286 12.280730 12.164762 1.107756 10.257000 6.302700 8.611511 5.365060 3.193033 3.193733 10.300053 11.532527 6.057614 6.359896 5.421346 6.058359 5.421904 6.360161 11.025740 7.365361 9.639694 13.303686 13.111538 0.000000 6.380790 7.130236 8.571849 4.898682 7.259075 8.670003 9.482499 9.213162 4.624297 4.119054 6.716079 9.125392 7.782013 7.032117 3.427493 2.721347 9.660850 2.180976 10.888288 5.947799 5.119661 10.255021 8.212334 9.469035 11.827526 11.543705 1.104485 10.303451 5.690352 7.763594 6.068988 3.751149 2.513535 10.703314 11.344185 6.666058 6.536338 5.970651 5.908973 4.842540 5.762704 10.196863 8.309358 10.389844 12.886515 12.420398 1.781050 0.000000 6.380799 7.130134 8.571769 4.898688 7.259196 8.670107 9.482341 9.213176 4.119199 4.624177 6.715843 9.125138 7.781712 7.032358 2.721560 3.427327 9.661030 2.180979 10.888149 5.119905 5.947597 10.254718 8.212637 9.469300 11.827332 11.543437 1.104490 10.303469 5.690065 7.763208 6.069267 2.513939 3.750876 10.703478 11.344106 5.909075 5.763099 4.842834 6.666155 5.970419 6.535818 10.196498 8.309733 10.390146 12.886339 12.420100 1.781044 1.788316 0.000000 C27H22 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 0 324.2888999999998 AuxInfo=1/0/N:27,20,21,26,24,25,23,22,17,19,14,13,11,15,16,8,18,9,10,12,6,7,5,2,3,4,1/E:(2,3)(14,15)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:49C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s5;s3;s3s6;s4;s4;s2;s7;s11s12;s5;s9;s10;s6;s15s16;s7;s9;s10;s12;s14;s17s23;s19;s22s25;s18;s8;s11;s13;s14;s15;s16;s17;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2834757 0.1418564 0.1061634 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= 18365 LenP2D= 57169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.23D-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= 297 298 300 300 302 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1040.32116222951 -1040.46136596817 -0.140203738660 -1040.68503958683 -0.223673618661 -1040.67436994861 0.010669638224 -1040.69651395835 -0.022144009741 -1040.69733470055 -0.000820742202 -1040.69749743828 -0.000162737733 -1040.69751767088 -0.000020232596 -1040.69761982299 -0.000102152109 -1040.69764672038 -0.000026897393 -1040.69764067220 0.000006048178 -1040.69764743400 -0.000006761799 -1040.69764768555 -0.000000251547 -1040.69764769086 -0.000000005311 -1040.69764769132 -0.000000000459 -1040.69764769141 -0.000000000091 -1040.69764769148 -0.000000000068 -1040.69764769 17 1.035124204846e+03 -6.903242154268e+03 2.583055397781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 402653184 MDV= 402450011 LenX= 402450011 LenY= 402350974 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= 402652376 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= 750000000 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= 2.04D-14 1.00D-09 XBig12= 1.29D+03 1.82D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 2.18D+02 2.85D+00. 147 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 1.27D+00 8.37D-02. 147 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 4.53D-04 1.48D-03. 103 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 7.77D-08 1.75D-05. 16 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 9.62D-12 2.41D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 5.45D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-14 Solved reduced A of dimension 710 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 441.673 35.211 353.246 0.006 -0.004 176.770 857.459 96.982 759.590 0.014 -0.011 320.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12301.100S 2018-02-26T20:31:40.000+01:00 -9.91920 -9.91884 -9.91634 -9.91621 -9.91586 -9.91521 -9.91455 -9.90981 -9.90981 -9.90925 -9.90756 -9.90703 -9.90675 -9.90622 -9.90589 -9.90588 -9.90582 -9.90471 -9.90412 -9.90369 -9.90204 -9.90157 -9.89208 -9.89207 -9.88913 -9.88266 -9.88266 -0.80735 -0.78717 -0.77728 -0.75360 -0.72430 -0.72234 -0.70188 -0.69296 -0.68855 -0.67468 -0.65324 -0.64238 -0.62687 -0.60878 -0.60620 -0.58062 -0.56754 -0.55163 -0.53691 -0.53197 -0.51149 -0.49980 -0.49354 -0.46707 -0.46247 -0.44764 -0.43504 -0.42799 -0.42184 -0.41279 -0.40115 -0.38643 -0.38454 -0.38258 -0.37799 -0.37025 -0.36952 -0.36161 -0.36076 -0.35869 -0.35788 -0.35630 -0.35234 -0.34730 -0.34432 -0.34228 -0.33484 -0.33195 -0.31451 -0.31352 -0.30245 -0.30096 -0.29697 -0.29153 -0.28970 -0.28419 -0.27385 -0.27368 -0.25392 -0.24053 -0.22414 -0.20734 -0.20365 -0.20027 -0.17752 -0.08706 -0.06509 -0.03756 -0.03103 -0.02759 -0.02187 -0.00279 0.02037 0.06362 0.08944 0.09197 0.09305 0.09780 0.10337 0.10754 0.11022 0.11330 0.11603 0.11886 0.12634 0.12982 0.13295 0.13696 0.14116 0.14421 0.15421 0.15471 0.15941 0.16362 0.16400 0.16772 0.17082 0.17560 0.17654 0.17999 0.18772 0.19011 0.19643 0.20258 0.20995 0.21649 0.22041 0.22711 0.22967 0.23014 0.23107 0.23573 0.24199 0.24657 0.24937 0.25222 0.25425 0.26215 0.26922 0.27216 0.27438 0.28370 0.28437 0.28996 0.29234 0.29903 0.30400 0.31143 0.31848 0.31990 0.32671 0.33608 0.33686 0.33698 0.34695 0.34797 0.35266 0.35850 0.36416 0.36677 0.36958 0.37292 0.37819 0.38080 0.38125 0.38421 0.38782 0.38832 0.39380 0.39583 0.39787 0.39988 0.40298 0.40930 0.41198 0.41342 0.42135 0.42796 0.42918 0.43131 0.43470 0.43886 0.44802 0.45431 0.45872 0.46507 0.46676 0.47288 0.47844 0.49468 0.49973 0.50415 0.51555 0.52908 0.53049 0.53226 0.53928 0.54156 0.55931 0.56358 0.56623 0.57095 0.57687 0.58488 0.59422 0.60518 0.61273 0.62006 0.62625 0.63009 0.64651 0.64723 0.65027 0.65987 0.67314 0.68053 0.68756 0.69925 0.70471 0.72063 0.74538 0.77298 0.77908 0.78705 0.82144 0.83245 0.84167 0.86006 0.86617 0.89290 0.90266 0.91300 0.92242 0.93964 0.94820 0.95453 0.95982 0.97053 0.97545 0.98090 0.99675 1.00969 1.01503 1.02462 1.03410 1.03770 1.04501 1.07034 1.07590 1.08053 1.09774 1.12124 1.12178 1.12844 1.12970 1.14292 1.14558 1.15758 1.16649 1.19941 1.20816 1.22129 1.22589 1.24318 1.25573 1.26571 1.28214 1.28552 1.29388 1.30947 1.32285 1.33562 1.33664 1.35301 1.41911 1.42758 1.43841 1.49887 1.51009 1.52260 22.27051 22.42980 22.45931 22.49548 22.53778 22.57528 22.57766 22.58734 22.60926 22.62239 22.64104 22.65208 22.65535 22.66710 22.68258 22.68650 22.70174 22.72641 22.72692 22.73174 22.75742 22.77318 22.78379 22.79499 22.81516 22.83248 22.85747 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 C C C 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 0.036466 0.266853 0.323182 0.007845 0.193477 0.507789 0.125234 -0.810553 0.345258 0.345270 -0.455920 0.423054 -0.516469 -0.392030 -0.628760 -0.628860 -0.484504 0.477532 -0.348997 -0.858020 -0.858022 -0.444929 -0.261116 -0.251970 -0.262623 -0.252814 -0.819226 0.232834 0.268447 0.233282 0.266634 0.237356 0.237358 0.247279 0.222326 0.247185 0.248194 0.225561 0.247176 0.225562 0.248203 0.241550 0.227718 0.228556 0.227166 0.229085 0.233786 0.223797 0.223798 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 C C C C C C C C C C C C C C C C C C C C C C C C C C C 0.036466 0.266853 0.323182 0.007845 0.193477 0.507789 0.125234 -0.577719 0.345258 0.345270 -0.187473 0.423054 -0.283187 -0.125395 -0.391405 -0.391502 -0.237224 0.477532 -0.126671 -0.137081 -0.137081 -0.203379 -0.033397 -0.023414 -0.035457 -0.023729 -0.137845 0.00000 1.25500705e-01 -2.71295748e-02 3.20791236e-05 4.41672731e+02 3.52105348e+01 3.53246212e+02 6.45837131e-03 -4.30766329e-03 1.76769557e+02 -7.6818 -4.4114 -0.0010 -0.0005 0.0008 6.7134 18.9346 41.1457 41.1934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3767 41.0994 41.1766 58.3156 65.4019 77.3042 107.1391 117.1087 123.4410 133.4964 145.6489 169.4206 188.3691 204.3079 225.8974 227.3234 268.5564 287.1908 300.9290 312.3424 331.0948 349.6742 384.3325 417.1651 434.7910 445.6106 482.9978 506.3723 514.0284 518.7472 522.9629 530.8022 541.8215 546.8901 564.4499 572.2799 582.4093 599.2504 644.3524 647.6026 651.5998 709.1101 737.9952 754.4333 759.3427 763.2386 790.5933 804.9275 814.2995 824.3526 856.5118 866.3904 869.7948 875.0193 890.3365 895.8665 916.8702 928.3842 939.6426 953.0554 957.6126 972.0977 980.7457 986.2034 994.5300 995.7265 1016.7748 1017.1118 1022.9426 1040.1132 1040.9764 1043.3502 1046.0469 1050.2636 1095.6569 1116.1162 1153.5014 1166.1462 1174.1217 1178.6245 1203.5291 1218.0797 1234.5663 1248.5338 1252.3149 1264.0041 1280.1501 1313.0381 1326.2432 1347.4163 1353.2716 1370.6975 1393.1497 1395.9363 1397.4407 1399.3712 1404.6148 1413.2812 1413.6343 1434.8477 1435.9391 1453.5231 1457.1244 1464.3994 1464.9459 1472.6866 1473.7329 1480.4064 1483.3277 1497.3122 1504.8378 1543.1870 1568.2333 1577.8419 1587.5714 1616.4563 1618.8790 1621.3113 1629.4742 2971.9606 2975.8675 2976.5154 3052.9932 3054.3193 3054.4516 3081.2672 3081.6514 3081.7375 3108.9951 3113.3479 3118.2508 3120.4915 3122.4493 3129.9354 3131.3834 3138.8763 3145.7640 3151.1073 3151.6184 3161.1221 3164.9575 3.8073 4.3325 4.2501 1.0110 4.3835 4.1357 2.0222 1.0508 1.3543 4.1162 4.4667 4.0476 3.0152 4.8969 3.9951 3.0125 2.5199 4.6309 3.1895 3.5818 5.2155 4.7761 5.1650 3.1424 3.1803 5.0997 2.7769 5.9080 3.9363 3.6941 3.1479 5.7223 3.6111 4.9544 4.3247 2.8771 6.5563 3.7343 6.3202 4.1388 5.8914 3.1543 4.0771 5.3979 1.2952 1.3141 2.7665 5.8295 1.6979 5.4380 1.8987 1.3216 1.4767 4.0861 1.7561 1.3097 5.8200 2.2946 2.3401 3.5119 1.3943 1.4164 5.5734 1.3334 1.3319 1.3696 1.6792 1.5878 2.2184 1.7903 2.1544 1.5693 1.5273 1.6093 2.4816 2.4500 1.4907 1.3888 1.1460 1.0949 1.6225 1.7707 1.7761 1.7309 1.4405 1.7849 2.0528 5.2888 2.5952 3.5645 6.9689 3.0584 4.7954 1.2270 1.3182 1.2399 2.7247 2.3729 2.4460 4.4873 3.0097 2.1636 2.5604 1.0487 1.0457 1.0771 1.0543 1.1793 2.1248 2.1025 3.4598 6.5867 7.4961 7.0545 5.6580 6.2147 5.9569 6.4183 6.6616 1.0384 1.0368 1.0369 1.0951 1.0971 1.0971 1.0995 1.0997 1.0994 1.0908 1.0917 1.0862 1.0869 1.0865 1.0882 1.0887 1.0910 1.0946 1.0944 1.0949 1.1004 1.0993 0.0008 0.0043 0.0042 0.0020 0.0110 0.0146 0.0137 0.0085 0.0122 0.0432 0.0558 0.0685 0.0630 0.1204 0.1201 0.0917 0.1071 0.2250 0.1702 0.2059 0.3369 0.3441 0.4495 0.3222 0.3542 0.5966 0.3817 0.8925 0.6128 0.5857 0.5072 0.9499 0.6246 0.8731 0.8118 0.5552 1.3103 0.7901 1.5461 1.0227 1.4738 0.9345 1.3083 1.8102 0.4400 0.4510 1.0188 2.2253 0.6633 2.1773 0.8207 0.5845 0.6582 1.8433 0.8202 0.6193 2.8826 1.1653 1.2174 1.8794 0.7533 0.7886 3.1585 0.7641 0.7762 0.8001 1.0228 0.9678 1.3677 1.1411 1.3755 1.0065 0.9847 1.0459 1.7552 1.7982 1.1687 1.1127 0.9308 0.8961 1.3847 1.5479 1.5949 1.5897 1.3310 1.6802 1.9821 5.3723 2.6895 3.8129 7.5195 3.3855 5.4837 1.4088 1.5167 1.4305 3.1673 2.7924 2.8799 5.4431 3.6564 2.6932 3.2030 1.3251 1.3222 1.3763 1.3491 1.5228 2.7544 2.7772 4.6162 9.2418 10.8619 10.3477 8.4020 9.5676 9.1981 9.9404 10.4213 5.4039 5.4099 5.4123 6.0138 6.0298 6.0305 6.1506 6.1533 6.1515 6.2120 6.2346 6.2230 6.2356 6.2412 6.2810 6.2895 6.3333 6.3818 6.4028 6.4073 6.4785 6.4877 0.0005 0.1903 0.1549 0.3962 0.4562 0.0513 0.8745 0.0315 0.1889 0.0126 0.1956 1.6920 3.6832 0.5725 0.1928 0.0117 0.6673 0.0036 3.2057 2.5902 0.2609 0.1512 1.0477 5.5772 0.2880 2.8891 4.1095 0.4534 0.2092 1.4935 1.0186 1.0240 10.0626 5.9739 0.7699 2.3713 4.5241 2.4030 1.6968 0.8807 4.0481 7.3161 1.1359 1.3313 15.9390 94.1907 10.4217 6.2513 0.1273 0.5760 42.6023 16.5023 13.8781 7.9124 4.4539 0.0086 5.7935 14.6533 2.2872 0.3070 3.7224 5.6837 3.1007 0.3017 0.0762 1.1275 15.8686 1.9610 11.2984 0.0320 9.2671 1.3833 0.0013 25.5171 3.9239 0.6055 2.8496 2.3876 1.7928 1.0779 6.9385 0.3162 5.3814 10.9516 0.0037 1.3419 1.9865 0.3835 1.0630 5.1605 0.1463 3.2988 6.0023 9.9069 25.1849 0.7262 0.3771 1.3140 6.5612 0.1145 0.3349 10.9205 6.1891 26.5714 0.0405 4.2135 12.3033 30.1528 6.3866 30.4398 21.1779 1.6229 2.5086 12.7442 1.6846 0.5866 23.5200 1.0088 0.4263 50.3739 42.4184 2.7700 18.4208 0.0021 22.3224 5.8241 31.3670 40.3039 29.0725 23.2838 1.2867 0.2340 7.3505 2.5826 12.9678 5.4558 22.4265 3.4860 47.8350 47.1536 41.3753 6 6 6 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 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.03 0.07 0.11 0.00 -0.07 -0.11 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.04 0.07 0.10 -0.01 -0.07 -0.10 -0.01 0.00 0.00 0.07 0.00 0.00 -0.02 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