Gaussian 09 GINC-KIMIK2108 CBGUSER 000153044 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.2621999999998 1 1 AuxInfo=1/0/N:26,24,25,11,22,23,21,20,16,15,17,8,14,13,12,19,18,10,9,7,6,5,2,4,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49NNNNC3C3C3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s1;s6;s7s9;s8;s5;s6;s7;s9;s10;s2s11;s3s13;s4s14;s15s18;s16s19;s12;s12;s22;s23;s24s25;s8;s8;s11;s11;s13;s14;s15;s16;s17;s17;s20;s21;s22;s23;s24;s25;s2;s2;s3;s3;s4;s4;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6190.inp" -scrdir="/scratch/" chk=000153044.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000153044 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 22 23 23 24 24 25 25 26 5 6 8 17 43 44 18 45 46 19 47 48 7 12 9 13 10 14 11 27 28 10 15 16 17 29 30 22 23 18 31 19 32 20 33 21 34 35 36 20 21 37 38 24 39 25 40 26 41 26 42 49 1.335 1.3435 1.4812 1.458 1.0192 1.0193 1.4099 1.0113 1.0113 1.4096 1.0114 1.0113 1.3891 1.4518 1.4153 1.4032 1.4139 1.4047 1.525 1.0922 1.0902 1.4343 1.4162 1.4164 1.5266 1.0981 1.0861 1.3923 1.3924 1.3904 1.0827 1.3915 1.0879 1.3989 1.087 1.3977 1.0871 1.0952 1.0957 1.3891 1.3876 1.0872 1.087 1.3948 1.0874 1.3949 1.0871 1.395 1.086 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 17 17 43 18 18 45 19 19 47 1 1 7 1 1 9 5 5 10 1 1 1 11 11 27 6 6 10 7 7 9 8 8 8 17 17 29 5 5 22 6 6 18 7 7 19 9 9 20 10 10 21 2 2 2 11 11 35 3 3 13 4 4 14 15 15 18 16 16 19 12 12 24 12 12 25 22 22 26 23 23 26 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 6 8 8 43 44 44 45 46 46 47 48 48 7 12 12 9 13 13 10 14 14 11 27 28 27 28 28 10 15 15 9 16 16 17 29 30 29 30 30 22 23 23 18 31 31 19 32 32 20 33 33 21 34 34 11 35 36 35 36 36 13 20 20 14 21 21 18 37 37 19 38 38 24 39 39 25 40 40 26 41 41 26 42 42 25 49 49 123.474 117.6518 118.8742 109.7069 109.3497 106.2515 120.0057 120.139 119.8549 120.0759 120.0349 119.8892 120.8675 115.2989 123.8336 119.4178 119.1036 121.4786 118.9938 120.1244 120.8818 109.3158 111.3043 112.4559 113.4256 110.7543 99.3476 118.4911 116.4941 125.0148 118.7558 116.8393 124.4048 111.0223 109.041 113.8934 108.3215 109.8099 104.418 119.8481 119.7941 120.3577 120.3408 124.6841 114.92 120.7077 121.6331 117.6591 121.8374 121.0491 117.1135 121.9177 121.0351 117.0472 110.3438 109.1486 109.1097 110.1918 110.1686 107.8274 120.2435 120.0999 119.6566 120.2255 120.1507 119.6237 120.1925 119.1092 120.6984 120.0298 119.1925 120.7777 119.826 121.0412 119.1328 119.8184 121.3398 118.7691 119.9979 120.0068 119.9953 120.0039 119.9961 119.9963 119.9961 120.0007 120.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 5 5 8 8 5 5 5 6 6 6 43 43 43 44 44 44 45 45 46 46 47 47 48 48 1 1 12 12 1 1 7 7 1 1 13 13 1 1 9 9 5 5 14 14 5 5 10 10 1 1 1 27 27 27 28 28 28 6 6 15 15 6 6 10 10 7 7 9 9 8 8 8 29 29 29 30 30 30 5 5 23 23 5 5 22 22 6 6 31 31 7 7 32 32 9 9 33 33 10 10 34 34 3 3 13 13 4 4 14 14 12 12 39 39 12 12 40 40 22 22 41 41 23 23 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 5 5 5 5 6 6 6 6 8 8 8 8 8 8 17 17 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 11 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 7 12 7 12 9 13 9 13 11 27 28 11 27 28 11 35 36 11 35 36 13 20 13 20 14 21 14 21 10 14 10 14 22 23 22 23 10 15 10 15 18 31 18 31 9 16 9 16 19 32 19 32 17 29 30 17 29 30 17 29 30 7 16 7 16 20 33 20 33 21 34 21 34 2 35 36 2 35 36 2 35 36 24 39 24 39 25 40 25 40 3 20 3 20 4 21 4 21 18 37 18 37 19 38 19 38 15 37 15 37 16 38 16 38 26 41 26 41 26 42 26 42 25 49 25 49 24 49 24 49 0.007 -179.9497 -179.9607 0.0826 -0.0052 179.9991 179.9621 -0.0336 -90.0309 143.8931 33.4168 89.9999 -36.0761 -146.5524 60.799 -177.9739 -60.3745 176.9568 -61.816 55.7833 -179.8956 0.1635 -0.1302 179.9288 -0.0639 179.9617 -179.9529 0.0727 -0.0033 179.9995 179.9495 -0.0477 -90.0489 90.0526 89.9958 -89.9026 0.0 -179.996 179.9957 -0.0004 179.9961 -2.8434 0.0004 177.1609 -0.0016 179.9947 179.9956 -0.0081 -179.9973 0.0116 0.0055 -179.9855 179.5374 -61.1949 54.972 -55.612 63.6557 179.8225 55.0886 174.3563 -69.4768 0.0032 -179.9928 179.9989 0.0029 -0.0054 -179.9973 179.9989 0.0069 -0.0051 -179.9885 179.9909 0.0075 -179.1061 60.2894 -58.5651 61.1959 -59.4086 -178.2631 -52.2615 -172.866 68.2795 -179.9051 0.0173 -0.0072 179.9152 179.9186 3.0569 0.0206 -176.8411 -179.9361 0.0052 2.6384 -177.4204 -179.9638 0.0107 0.0276 -179.9979 0.0111 179.9865 -179.9967 -0.0213 0.0213 179.9942 -179.9947 -0.0218 179.9305 -0.0445 -0.0108 -179.9858 179.9508 -0.0217 -0.0238 -179.9962 -0.0084 179.9502 -179.9323 0.0263 -0.0184 -179.3177 176.9238 -2.3755 0.0106 179.8497 -179.9481 -0.1089 0.0028 -179.8363 179.3022 -0.537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 104811 LenC2= 17844 LenP2D= 55600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.89D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00281 0.00428 0.01108 0.01378 0.01550 0.01562 0.01565 0.01565 0.01774 0.01815 0.01855 0.01874 0.01952 0.01975 0.01979 0.02001 0.02013 0.02019 0.02024 0.02047 0.02094 0.02107 0.02126 0.02130 0.02155 0.02156 0.02157 0.02158 0.02165 0.02167 0.02175 0.02180 0.02201 0.02203 0.02217 0.02337 0.02442 0.02517 0.02894 0.03740 0.04454 0.04770 0.04972 0.05373 0.05614 0.08229 0.09005 0.09526 0.11956 0.12603 0.13229 0.15178 0.15958 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16006 0.16021 0.16080 0.16159 0.21685 0.21963 0.21997 0.22000 0.22331 0.22451 0.22773 0.23438 0.23546 0.23611 0.24408 0.24689 0.24936 0.24953 0.24999 0.25014 0.25061 0.25320 0.28058 0.29664 0.30485 0.33845 0.33946 0.34200 0.34560 0.34705 0.34871 0.35062 0.35119 0.35124 0.35140 0.35152 0.35169 0.35176 0.35269 0.35275 0.35280 0.35308 0.35856 0.36111 0.38079 0.38457 0.40032 0.40623 0.40921 0.41822 0.42222 0.42285 0.42634 0.43327 0.43808 0.44039 0.44121 0.44461 0.45125 0.45635 0.45687 0.45749 0.45756 0.45760 0.45862 0.46056 0.46209 0.46448 0.46516 0.46775 0.46843 0.47156 0.47505 0.49257 0.57762 0.71668 RFO step: Lambda=-3.69208071D-08. 1 2 3 0.00139483 0.00000116 0.00000000 0.00000084 0.00000034 0.00000034 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 D127 D128 D129 D130 2.59484 2.69354 2.84016 2.77596 1.93401 1.93199 2.61148 1.92215 1.92216 2.61477 1.92173 1.92150 2.71378 2.83349 2.72414 2.68001 2.73457 2.69976 2.91921 2.08535 2.07765 2.72681 2.70737 2.70369 2.92555 2.08549 2.09225 2.68339 2.68177 2.67400 2.06163 2.66352 2.06669 2.62249 2.06474 2.62821 2.06505 2.09350 2.11216 2.71754 2.72558 2.07028 2.07196 2.66962 2.07102 2.67012 2.07104 2.67318 2.06890 2.67253 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3.11951 -0.01589 0.00462 3.13845 -3.13157 0.00226 -0.00896 3.14040 3.12641 -0.00741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.008428 0.001395 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.557790e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 22 23 23 24 24 25 25 26 5 6 8 17 43 44 18 45 46 19 47 48 7 12 9 13 10 14 11 27 28 10 15 16 17 29 30 22 23 18 31 19 32 20 33 21 34 35 36 20 21 37 38 24 39 25 40 26 41 26 42 49 1.3731 1.4254 1.5029 1.469 1.0234 1.0224 1.3819 1.0172 1.0172 1.3837 1.0169 1.0168 1.4361 1.4994 1.4416 1.4182 1.4471 1.4286 1.5448 1.1035 1.0994 1.443 1.4327 1.4307 1.5481 1.1036 1.1072 1.42 1.4191 1.415 1.091 1.4095 1.0936 1.3878 1.0926 1.3908 1.0928 1.1078 1.1177 1.4381 1.4423 1.0955 1.0964 1.4127 1.0959 1.413 1.0959 1.4146 1.0948 1.4142 1.0949 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 17 17 43 18 18 45 19 19 47 1 1 7 1 1 9 5 5 10 1 1 1 11 11 27 6 6 10 7 7 9 8 8 8 17 17 29 5 5 22 6 6 18 7 7 19 9 9 20 10 10 21 2 2 2 11 11 35 3 3 13 4 4 14 15 15 18 16 16 19 12 12 24 12 12 25 22 22 26 23 23 26 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 6 8 8 43 44 44 45 46 46 47 48 48 7 12 12 9 13 13 10 14 14 11 27 28 27 28 28 10 15 15 9 16 16 17 29 30 29 30 30 22 23 23 18 31 31 19 32 32 20 33 33 21 34 34 11 35 36 35 36 36 13 20 20 14 21 21 18 37 37 19 38 38 24 39 39 25 40 40 26 41 41 26 42 42 25 49 49 122.306 119.391 118.2965 115.0955 115.4485 112.4615 120.8859 121.5711 117.5383 121.2275 121.1134 117.659 120.9046 119.1749 119.92 118.4064 120.6978 120.8946 119.0453 120.1963 120.7584 112.891 107.7507 107.6166 111.3002 109.9509 107.091 120.185 117.0264 122.7885 119.1465 117.3006 123.5527 111.2716 111.814 109.1425 108.2422 109.2797 106.972 119.9839 120.3367 119.6111 120.6754 121.2449 118.0753 120.7882 119.2623 119.9495 122.2465 119.4499 118.3034 121.5172 120.2659 118.2168 109.9121 107.7951 114.326 109.1816 109.007 106.4661 121.4606 119.7983 118.7409 122.1569 119.6154 118.2277 120.4149 120.0793 119.5056 121.4076 119.5688 119.0235 120.0712 119.9091 120.0196 120.0715 119.9475 119.9715 120.1775 119.6875 120.1343 120.1948 119.6919 120.1123 119.8611 120.0539 120.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 6 6 8 8 5 5 8 8 5 5 5 6 6 6 43 43 43 44 44 44 45 45 46 46 47 47 48 48 1 1 12 12 1 1 7 7 1 1 13 13 1 1 9 9 5 5 14 14 5 5 10 10 1 1 1 27 27 27 28 28 28 6 6 15 15 6 6 10 10 7 7 9 9 8 8 8 29 29 29 30 30 30 5 5 23 23 5 5 22 22 6 6 31 31 7 7 32 32 9 9 33 33 10 10 34 34 3 3 13 13 4 4 14 14 12 12 39 39 12 12 40 40 22 22 41 41 23 23 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 5 5 5 5 6 6 6 6 8 8 8 8 8 8 17 17 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 11 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 7 12 7 12 9 13 9 13 11 27 28 11 27 28 11 35 36 11 35 36 13 20 13 20 14 21 14 21 10 14 10 14 22 23 22 23 10 15 10 15 18 31 18 31 9 16 9 16 19 32 19 32 17 29 30 17 29 30 17 29 30 7 16 7 16 20 33 20 33 21 34 21 34 2 35 36 2 35 36 2 35 36 24 39 24 39 25 40 25 40 3 20 3 20 4 21 4 21 18 37 18 37 19 38 19 38 15 37 15 37 16 38 16 38 26 41 26 41 26 42 26 42 25 49 25 49 24 49 24 0.3577 -179.8951 179.4145 -0.8384 -0.8912 179.4986 -179.9578 0.4319 -100.1052 136.5839 21.4072 78.9894 -44.3215 -159.4982 69.1393 -171.9607 -53.8098 -157.2233 -38.3234 79.8275 -179.6477 0.1844 -0.4569 179.3752 0.0138 -179.9227 179.8541 -0.0824 0.2232 -179.7385 -179.5221 0.5162 -93.9784 89.038 85.7713 -91.2123 0.8469 -179.2393 -179.5436 0.3702 179.257 -1.5223 -0.3436 178.8772 -0.2434 179.8728 179.7181 -0.1657 -179.887 0.1852 0.152 -179.7759 -175.222 -54.047 64.1012 -53.9015 67.2735 -174.5783 64.5951 -174.2299 -56.0817 -0.2964 179.5797 179.7949 -0.329 -0.1113 179.7797 179.8001 -0.309 0.0742 179.9585 -179.804 0.0802 177.8647 59.8196 -56.1087 54.6224 -63.4227 -179.351 -61.5392 -179.5843 64.4874 -178.3281 1.6144 -1.3225 178.62 178.0638 -0.8132 1.069 -177.8081 179.8814 0.0476 0.6365 -179.1973 -179.9784 -0.0411 -0.051 179.8863 -0.1776 179.9494 179.9302 0.0572 0.0336 179.9232 -179.8529 0.0366 -179.6253 0.2484 0.2113 -179.915 179.8872 -0.0029 -0.0518 -179.9419 0.6584 -179.6507 -179.284 0.4069 -0.1504 -179.7978 178.7264 -0.921 0.2658 179.8186 -179.4237 0.1291 -0.5203 179.927 179.1256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.2621999999998 AuxInfo=1/0/N:26,24,25,11,22,23,21,20,16,15,17,8,14,13,12,19,18,10,9,7,6,5,2,4,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49NNNNC3C3C3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s1;s6;s7s9;s8;s5;s6;s7;s9;s10;s2s11;s3s13;s4s14;s15s18;s16s19;s12;s12;s22;s23;s24s25;s8;s8;s11;s11;s13;s14;s15;s16;s17;s17;s20;s21;s22;s23;s24;s25;s2;s2;s3;s3;s4;s4;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.902386 0.000000 4.796192 6.764601 0.000000 6.054340 9.874428 9.929142 0.000000 1.335039 5.538097 6.030521 4.849540 0.000000 1.343498 5.574565 3.713814 6.443324 2.359214 0.000000 2.369529 6.747920 6.442111 3.718550 1.389056 2.789638 0.000000 1.481171 3.800710 4.960355 7.255858 2.410733 2.433249 3.708416 0.000000 2.382386 6.797729 4.254447 5.683938 2.777544 1.415256 2.451053 3.739487 0.000000 2.760834 7.322264 5.687196 4.250639 2.415062 2.448861 1.413897 4.241745 1.434333 0.000000 2.452286 2.450227 5.312551 7.821455 3.202871 3.224133 4.427270 1.524978 4.459614 4.959981 0.000000 2.355102 5.233925 7.133482 5.144731 1.451776 3.631988 2.506541 2.642850 4.224576 3.778423 3.247356 0.000000 2.368081 5.388306 2.428116 7.839204 3.620007 1.403193 4.191636 2.742156 2.458835 3.749621 3.352767 4.710121 0.000000 3.646439 7.628561 7.838470 2.428634 2.420964 4.193608 1.404668 4.828809 3.747834 2.451725 5.459766 2.902368 5.594679 0.000000 3.642811 7.669189 3.706469 6.631604 4.189616 2.407667 3.784876 4.838792 1.416210 2.528646 5.472076 5.632079 2.780656 4.976552 0.000000 4.174904 8.639295 6.632201 3.703104 3.684992 3.779778 2.411145 5.654861 2.521770 1.416395 6.325505 4.917610 4.976276 2.774969 3.047265 0.000000 3.812390 1.457986 6.020299 9.155416 4.543414 4.574111 5.849400 2.515181 5.893614 6.445427 1.526550 4.270070 4.418740 6.806983 6.834519 7.826530 0.000000 3.639704 6.471845 1.409861 8.521281 4.781021 2.423503 5.072129 4.131549 2.844587 4.277498 4.630571 5.993479 1.390433 6.459327 2.416871 5.244823 5.632318 0.000000 4.799316 8.886822 8.521578 1.409617 3.695857 5.073326 2.430177 6.096511 4.274472 2.841025 6.712861 4.293876 6.460515 1.391531 5.244500 2.412568 8.113174 7.113143 0.000000 4.129858 7.532804 2.425256 7.991616 5.006186 2.786599 4.907862 4.999056 2.460232 3.801048 5.546671 6.377118 2.403014 6.200086 1.398906 4.444846 6.729349 1.389150 6.593086 0.000000 5.008573 9.337355 7.992207 2.424355 4.183752 4.906545 2.794749 6.440808 3.796342 2.460328 7.081775 5.128625 6.201248 2.402254 4.443973 1.397734 8.559893 6.593546 1.387636 5.840482 0.000000 3.207844 5.974399 7.795589 5.551301 2.461348 4.447575 3.362290 3.238747 5.062931 4.610199 4.135497 1.392314 5.428812 3.548048 6.437030 5.673679 4.859141 6.716571 4.864085 7.146469 5.783234 0.000000 3.207211 4.676684 7.794713 5.549839 2.460741 4.446258 3.360918 3.239863 5.061095 4.608341 3.187418 1.392390 5.427683 3.546928 6.435007 5.671677 4.057152 6.715105 4.862658 7.144570 5.781500 2.415959 0.000000 4.451285 6.201786 8.979999 6.287636 3.739724 5.745882 4.624413 4.186692 6.424292 5.938420 4.825970 2.411616 6.641516 4.576400 7.807147 6.947786 5.216649 7.973555 5.842763 8.483827 6.912884 1.394827 2.789779 0.000000 4.450794 4.963595 8.979161 6.286588 3.739361 5.744847 4.623529 4.187420 6.422891 5.937081 4.042984 2.411663 6.640530 4.575714 7.805522 6.946299 4.478866 7.972274 5.841786 8.482229 6.911625 2.789698 1.394913 2.416009 0.000000 4.957212 5.738694 9.516709 6.624813 4.236550 6.294988 5.140246 4.588119 7.005897 6.501034 4.786557 2.784775 7.170940 5.011865 8.408213 7.503564 5.043503 8.532320 6.274785 9.078233 7.412965 2.416035 2.416029 1.394999 1.394823 0.000000 2.135949 4.140744 4.351172 8.066640 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6.575225 2.452463 5.263624 5.580007 0.000000 4.911175 9.353704 8.592968 1.383674 3.776661 5.181059 2.467607 6.246107 4.332568 2.890357 7.031916 4.312224 6.575205 1.409472 5.274360 2.470884 8.470888 7.211093 0.000000 4.255534 7.441847 2.439867 7.986631 5.113048 2.830338 4.961354 5.152072 2.469846 3.798175 5.591481 6.568675 2.455045 6.258364 1.387764 4.397284 6.749107 1.438060 6.624482 0.000000 5.099155 9.686233 7.975635 2.442798 4.259324 4.961482 2.823266 6.563927 3.799621 2.462050 7.331959 5.176702 6.248524 2.447430 4.399938 1.390791 8.833905 6.612966 1.442313 5.787397 0.000000 3.382339 6.633901 8.137594 5.475946 2.528389 4.676600 3.375498 3.539508 5.200610 4.677222 4.617809 1.419989 5.742744 3.486655 6.598125 5.716618 5.424707 7.025697 4.803586 7.379206 5.770386 0.000000 3.348845 5.438548 8.089515 5.572908 2.532131 4.651679 3.422486 3.453398 5.212506 4.718370 3.699876 1.419131 5.695416 3.563759 6.612513 5.777729 4.658719 6.992109 4.891374 7.373449 5.850287 2.453917 0.000000 4.653791 7.071289 9.399140 6.162136 3.825434 6.009461 4.644284 4.541345 6.582652 6.011659 5.406684 2.454067 7.011830 4.498131 7.991378 6.982924 5.952026 8.339257 5.745686 8.757361 6.878279 1.412705 2.829232 0.000000 4.631007 5.971618 9.359927 6.244008 3.827934 5.991347 4.677070 4.477739 6.592141 6.042621 4.652788 2.453553 6.975240 4.555096 8.003420 7.031076 5.269636 8.312818 5.815689 8.753460 6.942471 2.828888 1.412966 2.448122 0.000000 5.165236 6.769494 9.953001 6.520893 4.334320 6.569000 5.180957 4.938927 7.181357 6.595281 5.422394 2.835354 7.551478 4.956315 8.611833 7.562324 5.881698 8.913048 6.199405 9.370954 7.403618 2.450694 2.450835 1.414587 1.414243 0.000000 2.118464 4.129332 4.569940 8.136230 3.267894 2.667925 4.485987 1.103518 4.056007 4.802216 2.200583 3.739528 2.581511 5.709282 4.990342 6.215096 2.770745 3.914187 6.927424 4.950387 7.117429 4.176322 4.499686 5.187001 5.453333 5.749636 0.000000 2.113720 4.183004 6.157209 7.288406 2.548138 3.382863 3.973256 1.099444 4.558002 4.800729 2.180403 2.316751 3.900818 4.887804 5.802048 6.189758 2.833420 5.310162 6.251924 6.116628 6.787906 2.727031 2.947404 3.558325 3.732803 3.989209 1.771907 0.000000 2.783884 2.657193 4.461196 8.430648 3.840202 3.012024 4.876930 2.207092 4.245345 5.046513 1.103593 4.404990 2.785698 6.089145 5.024131 6.377958 2.164322 3.898719 7.217708 4.902024 7.316081 5.462175 4.472390 6.370056 5.550006 6.408931 2.615784 3.107046 0.000000 2.821051 2.729734 6.112253 7.696667 3.301278 3.720958 4.486302 2.175747 4.810098 5.134447 1.107171 3.298427 4.079278 5.400274 5.916185 6.450710 2.180469 5.349637 6.657170 6.149697 7.091932 4.417477 2.953226 5.078760 3.879716 4.855267 3.101985 2.483492 1.776818 0.000000 2.727661 4.412129 2.658547 8.665883 4.097770 2.192389 4.935135 2.501047 3.482666 4.689832 2.775255 5.058658 1.090969 6.337033 3.911989 5.986856 3.520388 2.155358 7.332062 3.436254 7.151752 5.790929 5.712581 6.942131 6.879846 7.423328 2.000780 3.545014 2.299692 3.731825 0.000000 4.069915 8.031294 8.635030 2.701193 2.700832 4.916545 2.182788 5.047762 4.673255 3.483851 5.830555 2.505404 6.307463 1.093646 5.975184 3.927865 7.096386 7.307604 2.172967 7.143081 3.446508 2.912615 2.991967 3.670414 3.729964 4.027047 5.868147 4.744688 6.311971 5.341399 6.780791 0.000000 4.642562 8.684759 4.572745 6.405455 4.941817 3.447889 4.198874 5.950376 2.187611 2.763718 6.548710 6.428026 3.913822 5.181172 1.092615 2.685480 7.936473 3.433164 5.134604 2.134846 4.024219 7.221923 7.254696 8.610585 8.637639 9.242193 6.026420 6.726054 6.028830 6.821176 5.004244 6.218890 0.000000 4.949184 9.437604 6.412355 4.578608 4.671186 4.221674 3.459595 6.435296 2.791053 2.194806 7.137419 5.987974 5.193947 3.926521 2.706689 1.092778 8.635962 5.139706 3.447313 4.036337 2.136736 6.713563 6.770109 8.014676 8.060367 8.616184 6.759626 6.966886 6.841307 7.147020 6.240296 5.020165 2.018585 0.000000 4.159843 2.092815 5.378528 10.130325 5.230399 4.646951 6.541173 2.786786 6.077359 6.904754 2.179686 5.345917 4.122864 7.694424 6.852746 8.321254 1.107831 5.229615 8.971576 6.522047 9.224246 5.905668 5.503197 6.520799 6.164067 6.638858 2.548107 3.197839 2.511725 3.092217 3.120029 7.709981 7.930449 8.832082 0.000000 4.189236 2.181703 6.818400 9.537668 4.853398 5.142932 6.263672 2.757922 6.495239 6.980121 2.184741 4.477926 5.094032 7.169625 7.543410 8.389507 1.117707 6.393945 8.537069 7.516528 9.059447 4.947965 4.361957 5.255262 4.713976 5.145772 3.036116 2.583600 3.086630 2.538819 4.289602 6.943435 8.561612 9.084404 1.782836 0.000000 5.351060 8.313252 2.675692 8.732208 6.183902 3.925880 5.937688 6.218429 3.458502 4.679494 6.599035 7.650312 3.446661 7.174809 2.156410 5.044010 7.698316 2.195470 7.402268 1.095544 6.422172 8.447712 8.446568 9.833480 9.833371 10.459741 5.960712 7.194566 5.841379 7.169597 4.337413 8.107245 2.454942 4.473341 7.411907 8.510264 0.000000 6.170983 10.726437 8.724067 2.669236 5.355759 5.939473 3.919700 7.645887 4.683810 3.450282 8.392701 6.244253 7.167102 3.437595 5.050013 2.154405 9.904883 7.392257 2.194750 6.423106 1.096435 6.789441 6.874486 7.848330 7.918733 8.364303 8.174393 7.882721 8.329349 8.143009 8.115547 4.351044 4.466215 2.448541 10.286815 10.149340 6.920057 0.000000 3.450187 7.189561 7.896380 5.537637 2.738279 4.558569 3.406577 3.740231 4.999875 4.525400 5.058763 2.183893 5.593409 3.614373 6.316663 5.516035 5.873712 6.789351 4.807528 7.086137 5.632821 1.095938 3.447400 2.178525 3.924760 3.443333 4.131964 3.047595 5.818767 5.061155 5.709203 3.258034 6.909945 6.449951 6.174077 5.457505 8.118022 6.621139 0.000000 3.397349 5.120799 7.815594 5.695477 2.745307 4.517790 3.484817 3.604517 5.022838 4.597863 3.482965 2.183541 5.513879 3.737145 6.344521 5.622729 4.573745 6.733585 4.952610 7.078992 5.769304 3.447655 1.095947 3.924964 2.178250 3.442988 4.705603 3.401647 4.062365 2.555975 5.576497 3.373853 6.970012 6.549602 5.487715 4.496993 8.119130 6.766484 4.354021 0.000000 5.476114 7.890034 10.074717 6.698962 4.700624 6.782105 5.444854 5.319439 7.338240 6.764998 6.290027 3.444157 7.741461 5.234722 8.712759 7.677931 6.713622 9.045418 6.384893 9.465563 7.523544 2.174021 3.924034 1.094815 3.441429 2.180521 5.812994 4.302197 7.270084 6.059331 7.649740 4.413790 9.311888 8.694084 7.182871 5.939799 10.524700 8.447548 2.503236 5.019723 0.000000 5.442933 6.068670 10.011677 6.828832 4.704391 6.754654 5.493500 5.225267 7.353526 6.813071 5.111413 3.443667 7.684287 5.319324 8.732596 7.754140 5.614022 9.003650 6.493788 9.460009 7.625287 3.923730 2.174370 3.441387 1.094894 2.180041 6.233548 4.559817 5.960354 4.202615 7.551528 4.499007 9.356025 8.767498 6.603692 5.073535 10.525324 8.560896 5.019559 2.502855 4.348062 0.000000 5.296866 1.023434 7.237141 10.249558 5.931921 5.982781 7.138422 4.241192 7.186453 7.704199 2.814836 5.732086 5.839209 8.017288 8.078176 9.008907 2.116736 6.924849 9.266574 7.981623 9.694489 6.631110 5.129049 6.944726 5.536672 6.447431 4.740971 4.449703 3.101062 2.653744 5.134722 7.866155 9.039751 9.617966 2.988736 2.523386 8.877741 10.723305 7.318703 4.726978 7.813968 5.467140 0.000000 5.873774 1.022363 6.846017 11.418673 6.772900 6.371013 8.039222 4.627902 7.702428 8.456031 3.373537 6.710919 5.874160 9.075090 8.435655 9.817551 2.119854 6.834269 10.339876 8.081574 10.653151 7.450889 6.382367 7.828677 6.826914 7.538225 4.737324 4.941290 3.497676 3.735919 4.959728 9.001499 9.470459 10.331962 2.342079 2.677338 8.898236 11.694716 7.965085 6.114003 8.578963 6.898080 1.700636 0.000000 5.815541 7.384603 1.017156 10.539325 7.002134 4.553513 7.236905 6.108929 4.852473 6.279409 6.241715 8.293005 3.362936 8.624104 4.025315 7.026291 6.908018 2.094632 9.161429 2.645434 8.412507 9.048598 9.006904 10.337981 10.303703 10.910892 5.571983 7.152752 5.400438 7.061641 3.672595 9.389903 4.713741 6.672898 6.351067 7.821450 2.444601 9.068402 8.768568 8.698835 11.005725 10.950351 8.140396 7.720392 0.000000 5.054677 5.894128 1.017165 10.540383 6.381104 4.083698 6.951679 4.951209 4.882820 6.305780 4.975890 7.475763 2.674758 8.379992 4.546322 7.339512 5.390720 2.101490 9.161867 3.373933 8.667932 8.187973 8.120364 9.369622 9.313537 9.882139 4.307949 5.972175 4.213308 5.920640 2.459682 8.981202 5.482857 7.240618 4.722655 6.298458 3.691463 9.479538 7.990855 7.876253 10.027470 9.936694 6.736690 6.147774 1.739517 0.000000 6.391917 10.422409 10.541708 1.016934 5.072006 6.967672 4.099545 7.507630 6.316572 4.896753 8.250917 5.003055 8.385484 2.680677 7.349863 4.561365 9.564513 9.165935 2.099452 8.680748 3.375310 5.191708 5.288757 5.662804 5.747021 5.928682 8.286890 7.245601 8.626796 7.702817 9.017004 2.506938 7.233389 5.490471 10.190686 9.429242 9.489400 3.684687 5.363294 5.517158 6.155176 6.288480 10.186513 11.413468 11.168745 11.033739 0.000000 7.005242 11.324250 10.536076 1.016812 5.831126 7.248432 4.563694 8.313007 6.288535 4.858872 9.064165 6.155902 8.624646 3.366147 7.034494 4.034602 10.488762 9.158971 2.098209 8.419035 2.649728 6.466437 6.564762 7.154727 7.239195 7.519458 9.006179 8.243444 9.256952 8.603337 9.415424 3.714224 6.664466 4.712715 11.034787 10.503051 9.071862 2.439038 6.469488 6.631514 7.651053 7.787319 11.155964 12.324170 11.026676 11.164396 1.740136 0.000000 6.237634 7.403919 10.978773 7.278947 5.429155 7.648544 6.246829 5.914822 8.276175 7.671153 6.313418 3.930217 8.595774 5.925485 9.706687 8.598751 6.601537 9.970064 7.100302 10.457537 8.363802 3.442290 3.442621 2.179700 2.179707 1.094865 6.686652 4.927290 7.330111 5.724280 8.413671 4.936663 10.332196 9.663136 7.371310 5.765655 11.547729 9.286936 4.346960 4.346734 2.512541 2.512371 7.015370 8.102541 11.947625 10.865853 6.586657 8.250728 0.000000 0.2125893 0.1878313 0.1076112 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= 296 296 297 297 297 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 104811 LenC2= 17646 LenP2D= 54575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.16D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1069.11245176966 -1069.16808075260 -0.055628982944 -1069.16659192363 0.001488828968 -1069.03432788949 0.132264034139 -1069.03419210315 0.000135786343 -1066.90546488828 2.128727214865 -1068.25304462372 -1.347579735432 -1069.44392957432 -1.190884950600 -1069.47070211264 -0.026772538328 -1069.51044895449 -0.039746841844 -1069.51495562504 -0.004506670554 -1069.51558318238 -0.000627557341 -1069.51568365015 -0.000100467764 -1069.51569489267 -0.000011242524 -1069.51569561111 -0.000000718439 -1069.51569572546 -0.000000114347 -1069.51569573837 -0.000000012909 -1069.51569574124 -0.000000002869 -1069.51569574134 -0.000000000108 -1069.51569574143 -0.000000000089 -1069.51569574 20 1.065807823151e+03 -6.999045925394e+03 2.596334919040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931814. IVT= 303840 IEndB= 303840 NGot= 2818572288 MDV= 1715107543 LenX= 1715107543 LenY= 1715013466 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.03022946e-02 -2.03597269e-01 4.40213796e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.034855447 0.023498592 0.018271617 0.001109949 0.006157825 -0.009068548 -0.015523292 -0.020776142 -0.003192449 0.017917088 0.016059225 0.002215784 -0.008371751 0.009290063 0.001700032 0.043304608 0.011719936 -0.000067295 -0.008985238 -0.014656572 -0.002879726 -0.008620411 0.010216020 0.001280513 0.005386402 -0.010451119 -0.001830018 0.019188575 -0.008114583 -0.002009632 0.017125344 0.016674147 0.002431128 -0.007371911 -0.009528337 -0.002265313 0.004967799 0.007691857 -0.001408074 -0.013607251 -0.002700179 -0.000099616 0.013759629 0.002707331 -0.000208503 0.004275543 -0.011628482 -0.002021787 -0.001866862 -0.002852980 0.001494212 0.019938159 0.045030500 0.007821391 -0.051055934 -0.021560225 -0.001952480 0.005101958 -0.038895990 -0.006357548 0.039652171 0.002244545 -0.000927494 -0.003501377 -0.004497599 0.015102092 -0.006069027 -0.002762404 -0.014678449 -0.004744581 0.000114286 0.011026930 -0.006322600 0.003257574 -0.008989345 -0.012780675 0.004931533 0.000745633 0.011293335 0.001750271 -0.003601466 -0.009754235 -0.009619110 -0.002713072 0.005746960 0.002868967 -0.003189472 -0.009371301 -0.007291517 -0.000463435 -0.006859188 0.002170354 0.000501387 -0.002967475 0.005577160 0.001025172 -0.000677772 -0.005079115 -0.000829507 0.005069527 0.001034913 -0.000001275 0.005025044 0.003562089 0.003770572 -0.007971623 -0.005574072 0.014897677 0.005345426 -0.000576317 -0.000300831 0.001342424 -0.005406155 -0.000981640 0.004290520 -0.002574826 0.003721856 0.004061138 -0.001564431 -0.004227238 -0.002461980 -0.000295061 0.005420972 -0.002923849 0.001465338 -0.005117369 -0.003665250 -0.006753572 -0.009876702 0.002448586 0.012938766 -0.002517341 0.004778990 0.001973920 0.000044534 0.001370722 0.005309186 0.000735752 -0.004784911 -0.001820309 -0.000158060 -0.001512063 -0.004926160 -0.000800090 -0.005873895 0.001660859 0.000526522 0.051055934 0.011530091 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1069.55351154996 -1069.55352446440 -0.000012914441 -1069.55352444355 0.000000020853 -1069.55352450363 -0.000000060089 -1069.55352451715 -0.000000013513 -1069.55352452097 -0.000000003821 -1069.55352452122 -0.000000000249 -1069.55352452132 -0.000000000106 -1069.55352452133 -0.000000000011 -1069.55352452 9 1.064051460143e+03 -6.894420961401e+03 2.545518955597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931814. IVT= 303840 IEndB= 303840 NGot= 2818572288 MDV= 1715107543 LenX= 1715107543 LenY= 1715013466 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.204080 -14.121847 -14.114728 -14.056829 -10.093573 -10.076993 -10.072144 -10.065644 -10.053719 -10.042561 -10.039907 -10.038317 -10.037099 -10.024043 -10.022160 -10.020820 -10.020503 -10.019987 -10.019620 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0.048839 0.049842 0.058598 0.064409 0.071272 0.076775 0.081737 0.083524 0.089598 0.096676 0.098215 0.104708 0.107498 0.109329 0.121752 0.127180 0.129902 0.140088 0.140360 0.146202 0.150806 0.157003 0.160625 0.168562 0.172372 0.173676 0.176427 0.182811 0.183828 0.186129 0.193905 0.195143 0.203984 0.204880 0.206619 0.218659 0.224508 0.227071 0.232734 0.239203 0.243488 0.246834 0.248547 0.254982 0.256661 0.260082 0.261700 0.264905 0.274897 0.276503 0.281891 0.285019 0.294242 0.294968 0.297020 0.300249 0.305018 0.307921 0.310296 0.313322 0.318188 0.323488 0.326354 0.333495 0.337114 0.345459 0.352431 0.358169 0.361391 0.370596 0.379869 0.383964 0.398005 0.407302 0.410865 0.427489 0.429791 0.438461 0.438994 0.442089 0.450353 0.460531 0.463156 0.471608 0.478225 0.486183 0.504366 0.507490 0.513975 0.521067 0.526486 0.534157 0.541581 0.548709 0.561611 0.564661 0.569677 0.585387 0.589644 0.619966 0.625736 0.639886 0.646696 0.659254 0.688509 0.697744 0.709594 0.721753 0.734723 0.753498 0.776769 0.784224 0.795312 0.806834 0.811268 0.819681 0.822179 0.832996 0.849853 0.860037 0.864165 0.871990 0.883554 0.894178 0.903859 0.908405 0.922584 0.925404 0.935465 0.951800 0.964477 0.977770 0.990162 1.014937 1.025784 1.034141 1.043013 1.051944 1.075619 1.077705 1.085682 1.092686 1.108515 1.124886 1.145672 1.155840 1.167274 1.182736 1.199293 1.204065 1.230231 1.256803 1.262683 1.282596 1.295305 1.350475 1.370385 1.382908 1.417799 1.427034 1.505022 22.159141 22.318964 22.342606 22.409886 22.415305 22.445938 22.450511 22.468706 22.475567 22.501046 22.519319 22.540735 22.564407 22.570864 22.580929 22.594515 22.611974 22.636707 22.649155 22.666401 22.672787 22.707872 31.378293 31.383682 31.389402 31.406597 22.045378 22.046442 22.046563 22.049952 15.953417 15.953941 15.956460 15.956466 15.956797 15.952230 15.952581 15.952217 15.953126 15.954015 15.953391 15.953657 15.954030 15.954439 15.954498 15.960252 15.952692 15.955611 15.955618 15.956010 15.952598 15.956652 1.867000 1.850750 1.836012 1.582731 1.528322 1.747949 1.572457 1.574242 1.575440 1.633683 1.625771 1.682417 1.611704 1.760775 1.598844 1.587192 1.622013 1.499017 1.502674 1.442148 1.539300 1.378776 1.459838 1.387890 1.281354 1.246115 1.335957 1.477552 1.445724 1.309173 1.331603 1.252127 1.242641 1.285491 1.427354 1.440015 1.300281 1.377256 1.371708 1.303570 1.289335 1.214772 1.285033 1.499436 1.154813 1.145084 1.239990 1.429309 1.416601 1.111549 1.322109 1.402235 1.285033 1.312453 1.439706 1.410236 1.123166 1.300270 1.208950 1.166075 1.207510 1.298176 1.490689 1.558281 1.631014 1.641327 1.546344 1.476475 1.448751 1.442314 1.637665 1.775343 1.468186 1.527582 1.285472 1.193876 1.568565 1.396074 1.484537 1.390634 1.372133 1.223754 1.250634 1.302968 1.264061 1.106424 1.380922 1.835410 1.250303 1.284886 1.226396 1.402224 1.348788 1.411549 1.420533 1.513897 1.554429 1.594187 1.379910 1.450020 1.397130 1.471497 1.449431 1.325280 1.356064 1.358531 1.186438 1.350474 1.572420 1.590452 1.451729 1.686342 1.237944 1.753457 1.146360 1.500842 1.330625 1.373682 1.538926 1.353745 1.466919 1.411486 1.582228 1.601365 1.474933 1.450704 1.564018 1.419252 1.411884 1.482032 1.515838 1.539395 1.537503 1.628586 1.869804 1.794405 2.284087 1.623425 1.761961 1.843923 1.826505 1.856537 1.671814 1.796680 1.966650 1.755819 1.894297 1.831369 1.860136 1.920507 2.277193 2.010334 2.316836 1.939614 1.914378 1.759031 2.291121 2.185611 2.148418 2.284212 2.168694 2.175053 2.136196 2.025654 2.099951 2.202398 2.294600 2.016537 1.964968 1.899595 2.014216 2.168138 2.014926 2.220553 2.199707 1.721534 2.076211 2.455168 1.760915 2.426499 2.348615 3.031185 2.089338 2.311850 2.519455 2.175458 2.757538 2.986026 2.048659 2.191955 2.172044 2.438912 2.415605 2.101117 2.458719 2.281902 2.195165 2.520955 2.429043 2.325209 2.671923 2.433968 2.244846 2.807173 2.668610 2.955106 3.118551 3.055524 2.964845 2.924790 2.854255 2.863115 2.977679 3.204560 2.871911 2.917320 2.801518 2.669196 2.800616 2.915061 2.875104 3.024012 2.740403 2.897165 2.784881 2.658823 2.730700 2.705354 2.754047 2.613140 2.902887 2.669568 2.770050 2.828619 2.976212 2.883498 3.015853 2.881849 2.864672 2.989186 2.954496 2.824040 2.954859 2.871235 2.856308 3.110958 3.268948 2.995268 3.389779 3.354262 3.175084 2.958134 2.961566 3.767069 57.409023 57.406353 57.407885 57.412027 57.413566 57.406547 57.405211 57.400685 57.402203 57.399298 57.412626 57.394400 57.396046 57.394819 57.395445 57.404785 57.401654 57.398899 57.400148 57.385737 57.383223 57.381113 80.071482 80.072742 80.071007 80.069770 1.064051460143D+03 PT8318.299S Fri Sep 1 13:34:09 2017 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 N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.115842 -0.509402 -0.696581 -0.704294 0.063692 0.201496 0.259723 -0.480783 0.276325 0.322885 -0.360027 0.247464 -0.553213 -0.595895 -0.395665 -0.388872 -0.443009 0.567082 0.597664 -0.488608 -0.478572 -0.382358 -0.402632 -0.224009 -0.234791 -0.234159 0.268881 0.288904 0.259750 0.244013 0.251564 0.259536 0.242194 0.243068 0.220658 0.203346 0.254960 0.256621 0.268194 0.278085 0.257174 0.256037 0.253393 0.281792 0.331699 0.321963 0.323835 0.328194 0.258522 1.00000 -10.07699 -10.07214 -10.06564 -10.05372 -10.04256 -10.03991 -10.03832 -10.03710 -10.02404 -10.02216 -10.02082 -10.02050 -10.01999 -10.01962 -10.01829 -10.01730 -10.01386 -10.01360 -10.01257 -10.01069 -9.99986 -1.03830 -0.95849 -0.95232 -0.90208 -0.89871 -0.88671 -0.87702 -0.83829 -0.82095 -0.80863 -0.79563 -0.78560 -0.78507 -0.76249 -0.73342 -0.71279 -0.69645 -0.68212 -0.66035 -0.65686 -0.64524 -0.63836 -0.62925 -0.61519 -0.60026 -0.57944 -0.57691 -0.57088 -0.56821 -0.54710 -0.54436 -0.53969 -0.53148 -0.51876 -0.51337 -0.50912 -0.50556 -0.49816 -0.49723 -0.49263 -0.48720 -0.48233 -0.48084 -0.47358 -0.46026 -0.45523 -0.44949 -0.44122 -0.43408 -0.43214 -0.42723 -0.42016 -0.41576 -0.41292 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0.84684 0.83684 0.24875 0.09391 0.09036 1.17442 0.81396 0.76806 0.34600 0.90903 0.88242 0.76831 -0.19523 -0.18089 0.16733 1.17441 0.81400 0.76714 0.32049 0.89621 0.89481 0.77446 -0.20985 -0.16085 0.17396 1.17434 0.81403 0.74699 0.58530 0.94744 0.89818 0.78060 0.17662 0.11170 0.23819 1.17437 0.81400 0.75071 0.58952 0.90336 0.94723 0.76122 0.09255 0.18863 0.23287 1.17439 0.81398 0.75130 0.55986 0.92030 0.77042 0.91856 0.06599 0.22567 0.15555 1.17439 0.81398 0.75269 0.55204 0.91729 0.76662 0.92556 0.05108 0.22080 0.18457 1.17442 0.81413 0.75682 0.53680 0.90927 0.75314 0.93921 0.01804 0.21267 0.10631 1.17442 0.81412 0.75646 0.53771 0.91282 0.75494 0.93483 0.03690 0.22996 0.07281 1.17444 0.81414 0.75792 0.55362 0.94569 0.74734 0.90382 0.13854 0.21819 -0.02724 0.51337 0.24567 0.51172 0.21679 0.51127 0.22920 0.51380 0.26608 0.51578 0.22840 0.51135 0.22913 0.51655 0.24929 0.51652 0.24714 0.51559 0.27991 0.51363 0.28524 0.51195 0.24200 0.51223 0.24384 0.51329 0.22729 0.51385 0.22929 0.51296 0.23534 0.51322 0.23634 0.50074 0.22614 0.49987 0.20326 0.49033 0.17384 0.49137 0.18036 0.49122 0.18001 0.49113 0.17716 0.51283 0.23466 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 N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.187092 -0.570071 -0.686067 -0.694134 0.049233 0.247771 0.256824 -0.429274 0.263786 0.328896 -0.342303 0.209710 -0.567784 -0.587612 -0.359730 -0.361495 -0.396338 0.546575 0.555232 -0.473382 -0.454479 -0.356035 -0.359031 -0.220805 -0.224971 -0.226446 0.240952 0.271487 0.259524 0.220121 0.255818 0.259520 0.234158 0.236337 0.204502 0.201132 0.246046 0.243931 0.259421 0.256863 0.251699 0.250438 0.273130 0.296862 0.335823 0.328275 0.328765 0.331705 0.252511 1.00000 3.01607968e-01 3.69384981e-02 1.91396160e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7666 0.0939 0.4865 0.9128 -76.5366 -75.2068 -149.8306 12.3243 2.6199 5.5619 23.9881 25.3178 -49.3059 12.3243 2.6199 5.5619 138.1461 -112.3977 13.1781 2.8641 47.9085 11.7501 -38.5879 4.2837 -35.8966 29.0142 -4189.4834 -3580.6139 -634.8109 247.2415 40.9298 142.9833 168.1520 51.4652 49.1521 -1590.2386 -1146.7139 -1158.9633 55.9815 170.6109 -116.7998 0 -1069.5535245 3.649E-9 1.102E-5 17.834551,18.8231863,-36.6577372,9.1628467,1.9478226,4.1351464 C01 [X(C22H23N4)] 0.3791756 -0.1584932 0.2305249 @ -0.000027548 -0.000028700 0.000021802 0.000018587 -0.000001846 -0.000034468 0.000006373 -0.000005366 0.000000232 -0.000000238 -0.000002976 -0.000001663 0.000021271 0.000000583 0.000003552 0.000016541 -0.000016463 0.000007876 0.000005852 0.000013865 -0.000025574 0.000006159 0.000015390 0.000009662 -0.000029281 -0.000002264 0.000001894 -0.000003362 0.000022064 0.000015173 -0.000005374 -0.000020999 -0.000020734 -0.000017458 -0.000001964 -0.000013577 0.000021022 0.000016400 0.000004461 -0.000000513 -0.000008299 -0.000001718 0.000023444 0.000000297 0.000006881 -0.000003100 -0.000012644 -0.000000112 -0.000003375 0.000004018 0.000032581 -0.000020186 0.000012530 -0.000002619 -0.000010549 0.000019108 0.000004141 -0.000006280 -0.000015162 0.000003543 0.000016234 -0.000001419 0.000006808 0.000003334 0.000019742 0.000008127 0.000010095 -0.000027665 0.000008491 0.000002008 -0.000002410 -0.000002157 -0.000004740 0.000007482 -0.000002728 0.000001312 -0.000000715 -0.000009084 -0.000013574 -0.000007823 -0.000007725 0.000001253 0.000017669 -0.000005758 -0.000003677 0.000016076 -0.000004129 0.000000763 -0.000017163 0.000006581 0.000008677 -0.000009268 -0.000009436 -0.000000159 0.000001277 0.000006990 -0.000000796 -0.000000433 0.000001629 0.000001550 0.000002821 0.000006574 -0.000005512 0.000000229 -0.000003627 0.000004420 -0.000001110 -0.000026818 0.000000847 0.000001817 0.000005856 -0.000003381 -0.000001167 0.000012601 -0.000003293 -0.000000026 -0.000001500 0.000003447 0.000005989 -0.000002509 -0.000003214 0.000005184 -0.000004205 0.000001573 -0.000000502 -0.000001992 -0.000008726 0.000002571 -0.000002458 -0.000000267 0.000001718 -0.000000362 0.000000173 0.000001963 -0.000000104 0.000000391 0.000000509 0.000000334 -0.000000113 -0.000002024 0.000004947 -0.000000386 -0.000000892 0.000007584 -0.000000224 -0.000000007 -0.000003258 320.2621999999998 AuxInfo=1/0/N:26,24,25,11,22,23,21,20,16,15,17,8,14,13,12,19,18,10,9,7,6,5,2,4,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49NNNNC3C3C3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s1;s6;s7s9;s8;s5;s6;s7;s9;s10;s2s11;s3s13;s4s14;s15s18;s16s19;s12;s12;s22;s23;s24s25;s8;s8;s11;s11;s13;s14;s15;s16;s17;s17;s20;s21;s22;s23;s24;s25;s2;s2;s3;s3;s4;s4;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000153044 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C22H23N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.2621999999998 1 1 AuxInfo=1/0/N:26,24,25,11,22,23,21,20,16,15,17,8,14,13,12,19,18,10,9,7,6,5,2,4,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49NNNNC3C3C3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s1;s6;s7s9;s8;s5;s6;s7;s9;s10;s2s11;s3s13;s4s14;s15s18;s16s19;s12;s12;s22;s23;s24s25;s8;s8;s11;s11;s13;s14;s15;s16;s17;s17;s20;s21;s22;s23;s24;s25;s2;s2;s3;s3;s4;s4;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7501.inp" -scrdir="/scratch/" chk=000153044-Freq.chk nprocshared=8 mem=21GB #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 000153044 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000153 0.000041 0.034483 0.012359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.759287e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2215.2970273161 306 716 306 91 91 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 0 320.2621999999998 AuxInfo=1/0/N:26,24,25,11,22,23,21,20,16,15,17,8,14,13,12,19,18,10,9,7,6,5,2,4,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49NNNNC3C3C3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s1;s6;s7s9;s8;s5;s6;s7;s9;s10;s2s11;s3s13;s4s14;s15s18;s16s19;s12;s12;s22;s23;s24s25;s8;s8;s11;s11;s13;s14;s15;s16;s17;s17;s20;s21;s22;s23;s24;s25;s2;s2;s3;s3;s4;s4;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.007146 0.000000 4.911015 6.474308 0.000000 6.159755 10.422610 9.976613 0.000000 1.373129 5.843318 6.152978 4.928130 0.000000 1.425357 5.569694 3.732487 6.537256 2.451354 0.000000 2.444047 7.086657 6.522711 3.745941 1.436071 2.872618 0.000000 1.502947 3.841837 5.112646 7.410767 2.483941 2.514256 3.817440 0.000000 2.462657 6.863152 4.262093 5.715983 2.847082 1.441553 2.492012 3.832449 0.000000 2.845209 7.539132 5.704954 4.273450 2.484784 2.500390 1.447071 4.348122 1.442964 0.000000 2.539960 2.470563 5.258880 8.171147 3.430720 3.262480 4.677773 1.544779 4.553929 5.143413 0.000000 2.478118 5.798409 7.386197 5.161185 1.499419 3.812185 2.541382 2.841724 4.346345 3.861267 3.664452 0.000000 2.471207 5.230417 2.439918 7.940371 3.738644 1.418199 4.290644 2.863712 2.487731 3.801985 3.318152 4.946637 0.000000 3.741833 8.098088 7.936627 2.444824 2.483374 4.301017 1.428649 4.966063 3.806185 2.499924 5.779716 2.903273 5.718836 0.000000 3.751916 7.672444 3.706053 6.624306 4.277926 2.451036 3.826191 4.964816 1.432680 2.524633 5.552699 5.776530 2.821385 5.022895 0.000000 4.274168 8.888901 6.613902 3.720104 3.771960 3.833901 2.457680 5.776940 2.532043 1.430731 6.530829 4.998872 5.018606 2.834266 3.009621 0.000000 3.901431 1.468975 5.924311 9.564535 4.783786 4.606786 6.118499 2.553099 5.980369 6.633540 1.548136 4.734119 4.366473 7.166184 6.897627 8.039144 0.000000 3.767005 6.278495 1.381938 8.594744 4.912920 2.461947 5.170704 4.278094 2.880363 4.323138 4.613575 6.234220 1.415020 6.575225 2.452463 5.263624 5.580007 0.000000 4.911175 9.353704 8.592968 1.383674 3.776661 5.181060 2.467606 6.246107 4.332567 2.890356 7.031916 4.312224 6.575204 1.409472 5.274360 2.470884 8.470888 7.211093 0.000000 4.255534 7.441847 2.439868 7.986631 5.113048 2.830338 4.961353 5.152071 2.469846 3.798175 5.591480 6.568675 2.455045 6.258363 1.387763 4.397284 6.749107 1.438060 6.624482 0.000000 5.099155 9.686232 7.975635 2.442799 4.259324 4.961482 2.823266 6.563927 3.799620 2.462049 7.331959 5.176702 6.248523 2.447429 4.399938 1.390790 8.833905 6.612966 1.442313 5.787396 0.000000 3.382339 6.633901 8.137594 5.475945 2.528389 4.676600 3.375499 3.539508 5.200610 4.677222 4.617810 1.419989 5.742744 3.486655 6.598126 5.716619 5.424708 7.025697 4.803586 7.379205 5.770386 0.000000 3.348845 5.438548 8.089514 5.572908 2.532131 4.651679 3.422486 3.453398 5.212506 4.718371 3.699876 1.419131 5.695416 3.563760 6.612513 5.777730 4.658720 6.992109 4.891374 7.373448 5.850287 2.453918 0.000000 4.653790 7.071289 9.399139 6.162136 3.825433 6.009460 4.644284 4.541345 6.582652 6.011659 5.406683 2.454067 7.011830 4.498132 7.991378 6.982925 5.952026 8.339257 5.745686 8.757360 6.878279 1.412704 2.829231 0.000000 4.631007 5.971617 9.359926 6.244008 3.827934 5.991346 4.677070 4.477739 6.592141 6.042621 4.652788 2.453553 6.975240 4.555096 8.003420 7.031076 5.269636 8.312817 5.815689 8.753459 6.942471 2.828888 1.412966 2.448122 0.000000 5.165236 6.769494 9.953000 6.520892 4.334319 6.568999 5.180957 4.938927 7.181357 6.595281 5.422394 2.835354 7.551477 4.956315 8.611833 7.562324 5.881699 8.913048 6.199405 9.370953 7.403617 2.450693 2.450835 1.414586 1.414243 0.000000 2.118464 4.129332 4.569940 8.136230 3.267894 2.667925 4.485987 1.103517 4.056007 4.802217 2.200584 3.739528 2.581512 5.709282 4.990343 6.215096 2.770745 3.914187 6.927424 4.950387 7.117429 4.176322 4.499686 5.187001 5.453332 5.749636 0.000000 2.113720 4.183005 6.157209 7.288405 2.548137 3.382862 3.973255 1.099444 4.558001 4.800729 2.180403 2.316750 3.900817 4.887804 5.802047 6.189758 2.833420 5.310162 6.251923 6.116627 6.787905 2.727032 2.947404 3.558325 3.732802 3.989209 1.771907 0.000000 2.783885 2.657193 4.461196 8.430649 3.840203 3.012024 4.876931 2.207092 4.245346 5.046513 1.103593 4.404990 2.785698 6.089146 5.024131 6.377959 2.164322 3.898719 7.217709 4.902024 7.316081 5.462176 4.472390 6.370056 5.550005 6.408931 2.615785 3.107046 0.000000 2.821051 2.729734 6.112253 7.696667 3.301278 3.720957 4.486303 2.175746 4.810098 5.134447 1.107171 3.298427 4.079278 5.400275 5.916185 6.450711 2.180469 5.349637 6.657170 6.149696 7.091932 4.417477 2.953226 5.078759 3.879716 4.855267 3.101985 2.483492 1.776817 0.000000 2.727661 4.412129 2.658546 8.665883 4.097771 2.192389 4.935135 2.501047 3.482666 4.689833 2.775255 5.058658 1.090969 6.337034 3.911988 5.986857 3.520388 2.155357 7.332063 3.436254 7.151752 5.790929 5.712581 6.942131 6.879846 7.423328 2.000780 3.545014 2.299692 3.731825 0.000000 4.069915 8.031294 8.635030 2.701193 2.700832 4.916544 2.182788 5.047762 4.673254 3.483851 5.830556 2.505404 6.307463 1.093646 5.975184 3.927865 7.096387 7.307604 2.172966 7.143080 3.446507 2.912615 2.991968 3.670414 3.729964 4.027047 5.868147 4.744688 6.311971 5.341399 6.780792 0.000000 4.642562 8.684760 4.572745 6.405456 4.941818 3.447890 4.198874 5.950376 2.187612 2.763718 6.548710 6.428026 3.913822 5.181172 1.092616 2.685480 7.936474 3.433164 5.134604 2.134846 4.024219 7.221924 7.254696 8.610585 8.637639 9.242192 6.026421 6.726054 6.028831 6.821176 5.004244 6.218890 0.000000 4.949184 9.437604 6.412355 4.578608 4.671186 4.221674 3.459594 6.435296 2.791053 2.194805 7.137419 5.987974 5.193947 3.926521 2.706690 1.092778 8.635963 5.139707 3.447313 4.036337 2.136735 6.713563 6.770109 8.014675 8.060366 8.616183 6.759626 6.966886 6.841307 7.147020 6.240296 5.020164 2.018585 0.000000 4.159843 2.092815 5.378528 10.130325 5.230399 4.646951 6.541173 2.786785 6.077359 6.904754 2.179686 5.345916 4.122864 7.694424 6.852746 8.321254 1.107830 5.229615 8.971576 6.522048 9.224246 5.905667 5.503196 6.520798 6.164066 6.638858 2.548107 3.197838 2.511725 3.092217 3.120029 7.709981 7.930450 8.832083 0.000000 4.189236 2.181703 6.818399 9.537667 4.853398 5.142931 6.263672 2.757921 6.495238 6.980121 2.184741 4.477926 5.094031 7.169625 7.543410 8.389507 1.117707 6.393945 8.537068 7.516528 9.059446 4.947965 4.361956 5.255262 4.713975 5.145772 3.036116 2.583600 3.086629 2.538818 4.289602 6.943435 8.561612 9.084404 1.782836 0.000000 5.351060 8.313253 2.675692 8.732208 6.183903 3.925881 5.937688 6.218429 3.458503 4.679494 6.599035 7.650312 3.446661 7.174809 2.156410 5.044010 7.698316 2.195470 7.402268 1.095544 6.422172 8.447712 8.446568 9.833480 9.833371 10.459741 5.960713 7.194566 5.841379 7.169597 4.337413 8.107245 2.454942 4.473341 7.411908 8.510264 0.000000 6.170983 10.726437 8.724067 2.669236 5.355758 5.939474 3.919700 7.645887 4.683809 3.450281 8.392701 6.244253 7.167102 3.437595 5.050013 2.154404 9.904883 7.392257 2.194749 6.423105 1.096435 6.789441 6.874486 7.848329 7.918732 8.364302 8.174392 7.882720 8.329349 8.143009 8.115547 4.351043 4.466215 2.448541 10.286815 10.149339 6.920057 0.000000 3.450187 7.189560 7.896380 5.537637 2.738278 4.558568 3.406577 3.740231 4.999874 4.525400 5.058763 2.183893 5.593408 3.614372 6.316663 5.516035 5.873713 6.789350 4.807527 7.086136 5.632821 1.095938 3.447400 2.178525 3.924760 3.443332 4.131964 3.047595 5.818767 5.061154 5.709203 3.258034 6.909945 6.449951 6.174076 5.457504 8.118022 6.621139 0.000000 3.397349 5.120798 7.815593 5.695477 2.745306 4.517789 3.484817 3.604516 5.022838 4.597864 3.482965 2.183540 5.513879 3.737145 6.344521 5.622729 4.573745 6.733585 4.952610 7.078991 5.769304 3.447655 1.095946 3.924964 2.178250 3.442987 4.705603 3.401646 4.062365 2.555975 5.576497 3.373853 6.970012 6.549602 5.487715 4.496992 8.119130 6.766484 4.354021 0.000000 5.476114 7.890034 10.074717 6.698962 4.700624 6.782105 5.444854 5.319439 7.338240 6.764998 6.290027 3.444157 7.741461 5.234723 8.712760 7.677931 6.713623 9.045418 6.384893 9.465563 7.523544 2.174021 3.924035 1.094816 3.441429 2.180521 5.812994 4.302197 7.270085 6.059331 7.649741 4.413790 9.311888 8.694084 7.182871 5.939799 10.524700 8.447548 2.503237 5.019723 0.000000 5.442933 6.068670 10.011677 6.828832 4.704392 6.754654 5.493501 5.225268 7.353526 6.813071 5.111414 3.443668 7.684288 5.319325 8.732597 7.754141 5.614023 9.003651 6.493788 9.460009 7.625288 3.923730 2.174370 3.441386 1.094894 2.180041 6.233549 4.559817 5.960355 4.202616 7.551528 4.499008 9.356026 8.767499 6.603692 5.073535 10.525325 8.560897 5.019558 2.502856 4.348063 0.000000 5.296867 1.023433 7.237140 10.249558 5.931922 5.982780 7.138422 4.241192 7.186454 7.704200 2.814837 5.732086 5.839209 8.017289 8.078176 9.008908 2.116737 6.924849 9.266574 7.981623 9.694489 6.631111 5.129050 6.944727 5.536672 6.447432 4.740971 4.449703 3.101062 2.653745 5.134722 7.866156 9.039751 9.617967 2.988736 2.523386 8.877741 10.723305 7.318703 4.726979 7.813969 5.467141 0.000000 5.873774 1.022363 6.846017 11.418672 6.772900 6.371012 8.039222 4.627902 7.702428 8.456031 3.373537 6.710919 5.874160 9.075090 8.435654 9.817552 2.119853 6.834268 10.339876 8.081574 10.653151 7.450889 6.382366 7.828677 6.826914 7.538225 4.737324 4.941290 3.497676 3.735919 4.959728 9.001499 9.470459 10.331962 2.342079 2.677338 8.898236 11.694716 7.965084 6.114003 8.578963 6.898080 1.700635 0.000000 5.815540 7.384604 1.017156 10.539324 7.002134 4.553514 7.236905 6.108929 4.852473 6.279409 6.241715 8.293004 3.362936 8.624104 4.025314 7.026291 6.908018 2.094632 9.161429 2.645434 8.412507 9.048598 9.006903 10.337981 10.303702 10.910892 5.571983 7.152751 5.400438 7.061641 3.672595 9.389902 4.713741 6.672898 6.351068 7.821450 2.444601 9.068402 8.768568 8.698834 11.005725 10.950352 8.140396 7.720391 0.000000 5.054677 5.894129 1.017164 10.540383 6.381104 4.083698 6.951679 4.951208 4.882820 6.305780 4.975890 7.475763 2.674758 8.379992 4.546321 7.339512 5.390721 2.101490 9.161867 3.373932 8.667931 8.187973 8.120364 9.369622 9.313537 9.882139 4.307950 5.972175 4.213309 5.920640 2.459681 8.981202 5.482857 7.240618 4.722656 6.298458 3.691463 9.479538 7.990855 7.876253 10.027470 9.936694 6.736691 6.147774 1.739517 0.000000 6.391917 10.422409 10.541708 1.016934 5.072006 6.967672 4.099545 7.507631 6.316572 4.896753 8.250917 5.003055 8.385484 2.680677 7.349863 4.561366 9.564513 9.165935 2.099452 8.680748 3.375311 5.191708 5.288757 5.662804 5.747021 5.928681 8.286890 7.245600 8.626797 7.702817 9.017004 2.506938 7.233389 5.490471 10.190686 9.429241 9.489400 3.684687 5.363294 5.517158 6.155176 6.288480 10.186513 11.413468 11.168745 11.033739 0.000000 7.005243 11.324250 10.536076 1.016812 5.831126 7.248433 4.563694 8.313007 6.288535 4.858872 9.064166 6.155902 8.624646 3.366147 7.034495 4.034602 10.488763 9.158971 2.098210 8.419035 2.649729 6.466436 6.564762 7.154727 7.239195 7.519457 9.006179 8.243444 9.256952 8.603338 9.415425 3.714224 6.664466 4.712715 11.034787 10.503051 9.071863 2.439038 6.469487 6.631514 7.651053 7.787319 11.155965 12.324170 11.026676 11.164396 1.740136 0.000000 6.237633 7.403919 10.978772 7.278946 5.429154 7.648543 6.246830 5.914822 8.276174 7.671153 6.313418 3.930217 8.595774 5.925485 9.706687 8.598751 6.601537 9.970064 7.100302 10.457537 8.363801 3.442289 3.442621 2.179700 2.179707 1.094865 6.686652 4.927290 7.330111 5.724280 8.413671 4.936663 10.332196 9.663136 7.371309 5.765655 11.547729 9.286935 4.346960 4.346734 2.512541 2.512370 7.015370 8.102540 11.947625 10.865853 6.586657 8.250728 0.000000 C22H23N4(1+) 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 0 320.2621999999998 AuxInfo=1/0/N:26,24,25,11,22,23,21,20,16,15,17,8,14,13,12,19,18,10,9,7,6,5,2,4,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49NNNNC3C3C3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s1;s6;s7s9;s8;s5;s6;s7;s9;s10;s2s11;s3s13;s4s14;s15s18;s16s19;s12;s12;s22;s23;s24s25;s8;s8;s11;s11;s13;s14;s15;s16;s17;s17;s20;s21;s22;s23;s24;s25;s2;s2;s3;s3;s4;s4;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2125893 0.1878313 0.1076112 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 104811 LenC2= 17646 LenP2D= 54575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.16D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1069.15473878340 -1069.21185524203 -0.057116458628 -1069.22877223011 -0.016916988079 -1068.99103761570 0.237734614408 -1068.33029617473 0.660741440966 -1068.33025689485 0.000039279880 -1066.56742634513 1.762830549722 -1068.67291292957 -2.105486584439 -1065.88531014631 2.787602783264 -1069.36717591415 -3.481865767844 -1069.45086971887 -0.083693804723 -1069.53786002250 -0.086990303630 -1069.54783647366 -0.009976451157 -1069.55143210964 -0.003595635977 -1069.55322941720 -0.001797307557 -1069.55343273469 -0.000203317499 -1069.55349092192 -0.000058187222 -1069.55349531498 -0.000004393065 -1069.55349569482 -0.000000379834 -1069.55349579564 -0.000000100827 -1069.55349581439 -0.000000018745 -1069.55349581766 -0.000000003267 -1069.55349581779 -0.000000000129 -1069.55349581783 -0.000000000050 -1069.55349582 24 1.064051513706e+03 -6.894420737212e+03 2.545518700372e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117932322. IVT= 304348 IEndB= 304348 NGot= 2818572288 MDV= 1715107035 LenX= 1715107035 LenY= 1715012958 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 2818571488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117642385. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 1.85D+03 2.29D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 2.94D+02 4.25D+00. 147 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 1.14D+00 9.23D-02. 147 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 5.01D-04 2.69D-03. 94 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 5.04D-08 1.51D-05. 13 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 6.09D-12 2.18D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 3.13D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-13 Solved reduced A of dimension 698 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 433.892 -3.446 336.581 12.584 7.259 160.098 956.553 -25.708 666.263 40.706 29.541 308.899 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5873.600S Fri Sep 1 13:46:34 2017 -14.20409 -14.12185 -14.11474 -14.05682 -10.09358 -10.07699 -10.07214 -10.06566 -10.05372 -10.04258 -10.03992 -10.03832 -10.03711 -10.02406 -10.02216 -10.02083 -10.02050 -10.01999 -10.01961 -10.01828 -10.01728 -10.01385 -10.01359 -10.01256 -10.01071 -9.99985 -1.03831 -0.95849 -0.95233 -0.90209 -0.89871 -0.88671 -0.87702 -0.83829 -0.82095 -0.80863 -0.79563 -0.78561 -0.78507 -0.76250 -0.73342 -0.71279 -0.69645 -0.68212 -0.66035 -0.65686 -0.64524 -0.63836 -0.62925 -0.61519 -0.60026 -0.57943 -0.57691 -0.57089 -0.56821 -0.54710 -0.54436 -0.53969 -0.53148 -0.51876 -0.51337 -0.50913 -0.50556 -0.49816 -0.49724 -0.49263 -0.48720 -0.48234 -0.48084 -0.47359 -0.46027 -0.45523 -0.44949 -0.44123 -0.43408 -0.43213 -0.42723 -0.42016 -0.41576 -0.41292 -0.40310 -0.40188 -0.39609 -0.38464 -0.35357 -0.33728 -0.33644 -0.33015 -0.30796 -0.27374 -0.26077 -0.21774 -0.16260 -0.15486 -0.15206 -0.14731 -0.11735 -0.09102 -0.04998 -0.04018 -0.03892 -0.03038 -0.02410 -0.02062 -0.01864 -0.01172 -0.01031 0.00306 0.00547 0.00972 0.01422 0.01962 0.02227 0.03110 0.03571 0.03759 0.04251 0.04496 0.04712 0.04884 0.04984 0.05860 0.06440 0.07126 0.07676 0.08170 0.08349 0.08957 0.09666 0.09818 0.10469 0.10749 0.10931 0.12174 0.12717 0.12989 0.14009 0.14034 0.14615 0.15080 0.15700 0.16062 0.16857 0.17234 0.17366 0.17639 0.18282 0.18380 0.18614 0.19388 0.19512 0.20400 0.20488 0.20661 0.21864 0.22449 0.22706 0.23271 0.23919 0.24348 0.24682 0.24856 0.25498 0.25665 0.26007 0.26170 0.26489 0.27491 0.27648 0.28189 0.28502 0.29423 0.29502 0.29698 0.30025 0.30499 0.30791 0.31030 0.31331 0.31819 0.32345 0.32636 0.33351 0.33713 0.34544 0.35242 0.35816 0.36138 0.37060 0.37989 0.38399 0.39798 0.40730 0.41086 0.42747 0.42978 0.43846 0.43900 0.44209 0.45036 0.46053 0.46319 0.47157 0.47821 0.48617 0.50437 0.50745 0.51397 0.52110 0.52649 0.53415 0.54157 0.54871 0.56162 0.56466 0.56966 0.58542 0.58966 0.61994 0.62575 0.63989 0.64668 0.65927 0.68850 0.69772 0.70961 0.72174 0.73472 0.75349 0.77678 0.78422 0.79531 0.80685 0.81125 0.81966 0.82217 0.83302 0.84986 0.86004 0.86417 0.87202 0.88355 0.89419 0.90387 0.90838 0.92256 0.92542 0.93545 0.95179 0.96448 0.97780 0.99015 1.01494 1.02575 1.03414 1.04297 1.05197 1.07560 1.07770 1.08569 1.09268 1.10850 1.12487 1.14564 1.15582 1.16727 1.18273 1.19929 1.20406 1.23019 1.25679 1.26268 1.28254 1.29520 1.35047 1.37036 1.38291 1.41778 1.42703 1.50502 22.15914 22.31897 22.34260 22.40989 22.41530 22.44595 22.45051 22.46871 22.47556 22.50105 22.51932 22.54074 22.56441 22.57087 22.58093 22.59451 22.61197 22.63669 22.64915 22.66639 22.67279 22.70786 31.37829 31.38369 31.38939 31.40659 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 N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.186888 -0.570101 -0.686054 -0.694123 0.048851 0.247718 0.256849 -0.429318 0.263883 0.328799 -0.342190 0.209864 -0.567729 -0.587496 -0.359733 -0.361390 -0.396350 0.546432 0.555181 -0.473243 -0.454528 -0.356065 -0.359157 -0.220766 -0.224929 -0.226514 0.240903 0.271505 0.259473 0.220139 0.255759 0.259549 0.234166 0.236335 0.204499 0.201119 0.246022 0.243944 0.259438 0.256923 0.251686 0.250433 0.273134 0.296855 0.335828 0.328271 0.328775 0.331704 0.252531 1.00000 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 N N N N C C C C C C C C C C C C C C C C C C C C C C -0.186888 -0.000111 -0.021955 -0.033643 0.048851 0.247718 0.256849 0.083090 0.263883 0.328799 0.137422 0.209864 -0.311970 -0.327948 -0.125567 -0.125054 0.009269 0.546432 0.555181 -0.227221 -0.210583 -0.096626 -0.102234 0.030920 0.025504 0.026018 1.00000 1.77445717e-01 -3.69959739e-01 2.32038786e-01 4.33891727e+02 -3.44557310e+00 3.36580974e+02 1.25836513e+01 7.25938064e+00 1.60097864e+02 -7.7073 -5.7742 -0.0008 -0.0007 -0.0004 8.0563 24.3633 31.2993 42.6430 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 24.2073 31.2155 42.5621 51.9361 61.1663 62.0447 66.1941 95.4910 130.2792 144.4816 164.2486 179.8386 204.0835 216.8996 225.2919 243.2999 259.8405 266.9297 316.0195 322.0622 361.4267 365.0295 396.7491 403.1340 410.4210 418.5328 430.7540 440.7874 464.2130 474.6635 495.3366 503.2429 505.6425 512.3314 523.1641 562.0766 574.5657 580.6479 610.2150 612.2705 630.1264 660.1287 687.8517 696.0480 705.3103 710.4575 721.7916 735.1660 765.9160 774.2081 785.3960 829.2503 839.0453 844.3658 849.4835 855.0502 864.5578 873.8111 939.0471 943.0761 963.8939 966.5136 976.7361 977.5560 985.1617 986.7301 990.1203 1009.6034 1012.6958 1029.5703 1040.5332 1053.9307 1060.7931 1079.7283 1082.9157 1112.1778 1131.2576 1139.6316 1173.0470 1181.5442 1186.5529 1193.2907 1216.7989 1247.1783 1249.9557 1270.9147 1280.3656 1294.9231 1308.9470 1314.4993 1324.0896 1343.6202 1350.5429 1359.5547 1367.1574 1377.5468 1390.5952 1392.6056 1409.3332 1430.0863 1447.1238 1470.6968 1474.8225 1475.8652 1486.2226 1488.0582 1499.6061 1509.6580 1545.8108 1555.1199 1569.7040 1580.6507 1605.9674 1639.3146 1646.2831 1647.9657 1656.7223 1658.3791 2876.2927 3000.1516 3014.3508 3038.6552 3073.1998 3111.3594 3134.4139 3135.9015 3136.3433 3143.9483 3150.1591 3159.8053 3160.6533 3170.1716 3176.3075 3180.7109 3183.8326 3483.0996 3553.1402 3556.1714 3609.5767 3688.8753 3692.2765 4.8513 4.0645 3.9312 2.9720 2.8342 4.8343 3.3472 3.6174 4.4369 2.8541 4.5758 2.1519 2.0288 3.1652 2.9623 4.4009 4.6278 4.5067 5.5927 3.1193 4.2099 3.4189 2.8219 2.8986 1.1321 1.0695 2.4964 3.4069 3.2442 3.2397 1.3362 1.5139 3.4912 2.4721 6.1449 4.5275 2.0924 1.8319 5.8676 4.2712 4.3463 5.7015 5.5821 5.1485 5.5577 2.1093 3.1320 2.4005 1.1700 2.4388 2.1602 1.5092 1.8105 2.0629 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