Gaussian 09 GINC-KIMIK2021 CBGUSER 000066570 EM64L-G09RevD.01 30-May-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 324.20299999999975 0 1 AuxInfo=1/0/N:24,25,22,23,19,21,8,9,18,20,11,12,14,16,10,17,13,15,6,7,4,5,1,2,3/E:(7,8)(11,12)(21,22)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:53OOOO1O1NNCCC3CCC3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s6;s6;s1s8;s1s9;s2s10;s10;s3s14;s13;s7s15s16;s2;s18;s3;s20;s19;s21;s22;s23;s8;s8;s9;s9;s11;s11;s12;s12;s14;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9852.inp" -scrdir="/scratch/" chk=000066570.chk nprocshared=4 mem=7GB #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 000066570 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R54 1 1 2 2 3 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 12 13 18 15 20 7 7 8 9 10 17 11 26 27 12 28 29 13 14 30 31 32 33 16 15 34 17 17 35 19 36 37 22 38 39 21 40 41 23 42 43 24 44 45 25 46 47 48 49 50 51 52 53 1.4271 1.4276 1.3629 1.4259 1.3635 1.4257 1.2539 1.2538 1.4669 1.4694 1.3987 1.422 1.5247 1.0964 1.0971 1.5244 1.0975 1.0932 1.3951 1.395 1.0946 1.0969 1.0968 1.0946 1.395 1.3951 1.0865 1.3949 1.3949 1.0878 1.5222 1.0977 1.096 1.526 1.0974 1.0972 1.522 1.096 1.0977 1.526 1.0974 1.0972 1.5202 1.0961 1.0963 1.5202 1.0962 1.0962 1.0947 1.0945 1.0947 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 11 13 15 8 8 9 4 4 5 6 6 6 11 11 26 6 6 6 12 12 28 6 6 13 1 1 1 8 8 30 1 1 1 9 9 32 2 2 10 10 10 15 3 3 14 13 13 17 7 7 15 2 2 2 19 19 36 18 18 18 22 22 38 3 3 3 21 21 40 20 20 20 23 23 42 19 19 19 24 24 44 21 21 21 25 25 46 22 22 22 48 48 49 23 23 23 51 51 52 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 12 18 20 9 10 10 5 17 17 11 26 27 26 27 27 12 28 29 28 29 29 13 14 14 8 30 31 30 31 31 9 32 33 32 33 33 10 16 16 15 34 34 14 17 17 17 35 35 15 16 16 19 36 37 36 37 37 22 38 39 38 39 39 21 40 41 40 41 41 23 42 43 42 43 43 24 44 45 44 45 45 25 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 110.5941 117.0037 116.9859 115.2 119.9156 118.1643 122.1944 118.9024 118.9032 109.7488 111.3283 109.2453 108.6143 109.1157 108.7518 109.7382 108.0504 113.6711 109.349 108.8264 107.1083 120.578 119.4098 120.0122 110.5141 107.9296 109.3837 109.9613 111.3336 107.6135 110.4692 109.4793 107.8264 111.3607 109.9381 107.6607 120.894 119.1118 119.9942 119.9814 121.1978 118.8012 118.9147 121.0767 120.0085 120.0023 120.0545 119.9405 120.7736 119.225 120.0014 108.852 110.7048 108.8136 109.5813 110.1685 108.7121 111.6686 109.167 109.4371 110.2228 110.3423 105.8279 108.849 108.8445 110.7176 110.1339 109.5839 108.7033 111.6771 109.1814 109.4437 110.2159 110.3158 105.8321 111.4955 109.8508 109.8982 109.2496 109.0228 107.2214 111.5017 109.8954 109.8479 109.0302 109.2481 107.2146 111.0031 110.2685 110.989 108.0805 108.3047 108.0892 110.9934 110.2691 111.0104 108.0835 108.3089 108.0689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 12 12 12 11 11 11 18 18 13 13 13 20 20 15 15 15 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 4 4 5 5 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 14 14 6 6 13 13 2 2 10 10 10 10 34 34 3 3 14 14 13 13 35 35 2 2 2 36 36 36 37 37 37 18 18 18 38 38 38 39 39 39 3 3 3 40 40 40 41 41 41 20 20 20 42 42 42 43 43 43 19 19 19 44 44 44 45 45 45 21 21 21 46 46 46 47 47 47 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 11 11 11 12 12 12 13 13 18 18 18 15 15 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 8 30 31 9 32 33 10 16 19 36 37 14 17 21 40 41 11 26 27 11 26 27 12 28 29 12 28 29 13 14 13 14 15 16 15 16 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 2 16 2 16 15 34 15 34 17 35 17 35 3 17 3 17 7 16 7 16 7 15 7 15 22 38 39 22 38 39 22 38 39 24 44 45 24 44 45 24 44 45 23 42 43 23 42 43 23 42 43 25 46 47 25 46 47 25 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 62.7239 -176.9998 -60.1925 -62.7268 60.2583 177.1158 -120.07 60.006 150.8082 30.301 -89.1113 60.0073 -120.0564 150.8138 -89.1312 30.2975 49.3229 169.6048 -70.2728 -159.9156 -39.6337 80.4887 -49.3483 69.8056 -171.4639 159.352 -81.4942 37.2363 150.0895 -29.9124 -59.9977 120.0004 -89.9757 89.9527 90.0015 -90.0701 -54.4437 -173.4955 67.33 -176.3608 64.5874 -54.5871 65.2313 -53.8205 -172.995 54.4302 -67.4526 173.3119 -63.9225 174.1947 54.9592 179.3891 57.5063 -61.7291 0.085 -179.9917 -179.9131 0.0102 -179.9858 -1.6175 0.0123 178.3806 179.9059 0.5059 -0.0188 -179.4188 179.9108 -0.0262 1.5036 -178.4335 0.0097 -179.918 179.9454 0.0176 -179.924 0.0049 -0.5234 179.4056 -179.3591 -57.226 58.1697 -58.1621 63.9711 179.3668 61.4026 -176.4643 -61.0686 178.2378 -60.5042 57.2338 56.7135 177.9715 -64.2906 -59.8109 61.447 179.185 -179.3518 -57.2119 58.2004 61.3947 -176.4654 -61.0531 -58.1393 64.0006 179.4129 178.2331 57.2175 -60.5088 56.6896 -64.326 177.9477 -59.82 179.1645 61.4382 -60.3215 179.9321 60.1839 178.0712 58.3248 -61.4233 61.1921 -58.5543 -178.3025 60.1749 179.9193 -60.3437 -178.3061 -58.5617 61.1753 -61.4317 58.3127 178.0497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 295 318 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 53 53 53 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= 107562 LenC2= 17199 LenP2D= 51479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.04D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 295 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00260 0.00393 0.00424 0.00470 0.00495 0.00502 0.00579 0.00755 0.00865 0.01084 0.01311 0.01720 0.01876 0.01964 0.01999 0.02051 0.02123 0.02148 0.02160 0.02177 0.02200 0.02278 0.02537 0.02895 0.03407 0.03632 0.03643 0.03652 0.03697 0.04463 0.04900 0.04906 0.04912 0.04919 0.05035 0.05183 0.05448 0.05566 0.05572 0.05592 0.05600 0.05612 0.05629 0.05669 0.05767 0.05863 0.06314 0.06383 0.07964 0.08258 0.08308 0.08322 0.08345 0.08923 0.08948 0.09121 0.09245 0.10945 0.11143 0.11207 0.11644 0.11705 0.12119 0.12158 0.12186 0.12194 0.13388 0.13739 0.14051 0.15902 0.15976 0.16000 0.16001 0.16001 0.16007 0.16044 0.16066 0.16523 0.17022 0.21102 0.21842 0.21911 0.21923 0.21963 0.22062 0.22263 0.22627 0.22776 0.23462 0.24285 0.24752 0.24977 0.25332 0.25788 0.27200 0.28548 0.29748 0.29787 0.29931 0.30188 0.30331 0.30408 0.30627 0.32564 0.33870 0.33939 0.33974 0.33975 0.33986 0.33995 0.33997 0.34015 0.34035 0.34061 0.34083 0.34093 0.34102 0.34112 0.34129 0.34155 0.34164 0.34243 0.34275 0.34277 0.34281 0.34291 0.34296 0.34300 0.34320 0.34531 0.34617 0.34848 0.35220 0.35776 0.36962 0.40008 0.40244 0.40601 0.41619 0.42332 0.42672 0.45096 0.45121 0.46809 0.47674 0.49777 0.52623 0.53559 0.57046 0.60140 0.78520 0.81720 RFO step: Lambda=-5.55633795D-08. 1 2 3 0.00111118 0.00000126 0.00000000 0.00000049 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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-0.00003 0.00004 -0.00008 -0.00008 -0.00002 -0.00012 -0.00012 -0.00005 -0.00008 -0.00002 -0.00006 0.00000 0.00021 0.00043 0.00020 0.00042 -0.00015 -0.00035 -0.00020 -0.00041 0.00002 -0.00018 -0.00021 -0.00041 -0.00046 -0.00022 -0.00027 -0.00003 0.00044 0.00022 0.00064 0.00042 0.00025 0.00031 0.00019 0.00012 0.00018 0.00006 0.00031 0.00037 0.00026 -0.00018 -0.00022 -0.00020 -0.00020 -0.00024 -0.00021 -0.00017 -0.00021 -0.00019 -0.00030 -0.00021 -0.00029 -0.00017 -0.00008 -0.00016 -0.00032 -0.00023 -0.00031 -0.00107 -0.00109 -0.00111 -0.00116 -0.00117 -0.00119 -0.00114 -0.00116 -0.00118 0.00011 0.00011 0.00013 0.00012 0.00012 0.00014 0.00015 0.00015 0.00017 -0.00030 -0.00032 -0.00031 -0.00027 -0.00029 -0.00029 -0.00029 -0.00031 -0.00030 2.77310 2.78634 2.66015 2.79451 2.62397 2.79818 2.47045 2.44288 2.79646 2.81553 2.65286 2.76534 2.91527 2.08702 2.10512 2.90090 2.10282 2.07632 2.73074 2.68614 2.08363 2.10082 2.09920 2.08264 2.63893 2.67733 2.06140 2.70164 2.68196 2.06317 2.89078 2.09670 2.09680 2.92473 2.09202 2.09280 2.89030 2.09844 2.09826 2.92233 2.09038 2.09040 2.91681 2.09543 2.09512 2.91740 2.09672 2.09680 2.09012 2.08799 2.09036 2.08972 2.08840 2.08967 1.90577 2.05173 2.07406 1.96194 2.09447 2.11575 2.14001 2.04658 2.09658 1.91647 1.91165 1.94096 1.89019 1.90905 1.89469 1.92744 1.90054 1.90777 1.90423 1.91903 1.90457 2.12599 2.10982 2.04635 1.95305 1.84654 1.91690 1.92772 1.90640 1.91242 1.93942 1.91610 1.84082 1.91643 1.93410 1.91574 2.04125 2.14931 2.09179 2.15351 2.06189 2.06651 2.14062 2.08324 2.05902 2.13115 2.13114 2.02045 2.16913 2.02968 2.08434 1.87315 1.90462 1.91022 1.94024 1.93972 1.89549 1.95141 1.90312 1.90746 1.91701 1.91407 1.86887 1.85610 1.91282 1.91148 1.93912 1.94115 1.90262 1.95606 1.89943 1.89914 1.92248 1.92199 1.86212 1.96005 1.91141 1.91002 1.91096 1.91148 1.85707 1.95836 1.91348 1.91355 1.90902 1.90875 1.85796 1.93786 1.94236 1.93769 1.88189 1.87977 1.88167 1.93661 1.94339 1.93711 1.88292 1.87837 1.88286 1.03464 3.13494 -1.08572 -1.03113 1.09229 -3.12806 -3.04678 0.05059 3.09146 0.98718 -1.08489 0.02343 3.13838 3.12727 -1.05838 1.02806 0.93334 3.00690 -1.18206 -2.69119 -0.61763 1.47660 -0.94396 1.14659 -3.05738 2.68722 -1.50541 0.57381 2.84685 -0.24474 -0.82068 2.37092 -3.09867 0.05230 0.04895 -3.08327 -0.98577 -3.03804 1.14063 -3.07249 1.15842 -0.94609 1.14870 -0.90358 -3.00809 0.98700 -1.13623 3.02768 -1.10132 3.05863 0.93936 3.09370 0.97047 -1.14880 -0.01276 -3.11167 3.08056 -0.01834 3.09640 -0.10035 0.00260 3.08904 -3.07383 0.03402 0.02231 3.13016 3.12482 0.00952 0.03852 -3.07678 0.02891 -3.12233 -3.13808 -0.00614 3.12297 -0.00973 0.01311 -3.11959 -3.12594 -1.00273 1.03478 -1.04438 1.07884 3.11634 1.06917 -3.09080 -1.05330 -3.14107 -1.01405 1.01542 1.02692 -3.12924 -1.09977 -1.02242 1.10461 3.13407 -3.14046 -1.00985 1.01294 1.06231 -3.09026 -1.06748 -1.06053 1.07007 3.09286 -3.13859 1.01973 -1.01402 1.02720 -1.09767 -3.13142 -1.02190 3.13642 1.10267 -1.04889 3.13784 1.04178 3.10702 1.01056 -1.08550 1.07697 -1.01948 -3.11555 1.04140 3.13902 -1.04630 -3.11437 -1.01675 1.08112 -1.08591 1.01171 3.10958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000010 0.007565 0.001111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.247037e-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 R53 R54 1 1 2 2 3 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 12 13 18 15 20 7 7 8 9 10 17 11 26 27 12 28 29 13 14 30 31 32 33 16 15 34 17 17 35 19 36 37 22 38 39 21 40 41 23 42 43 24 44 45 25 46 47 48 49 50 51 52 53 1.4674 1.4745 1.4077 1.4787 1.3885 1.4807 1.3073 1.2928 1.4798 1.4898 1.4038 1.4634 1.5428 1.1044 1.114 1.5351 1.1128 1.0987 1.445 1.4215 1.1026 1.1117 1.1109 1.1021 1.3965 1.4167 1.0909 1.4297 1.4192 1.0918 1.5297 1.1095 1.1096 1.5477 1.1071 1.1075 1.5295 1.1105 1.1104 1.5464 1.1062 1.1062 1.5435 1.1089 1.1087 1.5438 1.1095 1.1096 1.106 1.1049 1.1062 1.1058 1.1051 1.1058 -DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 11 13 15 8 8 9 4 4 5 6 6 6 11 11 26 6 6 6 12 12 28 6 6 13 1 1 1 8 8 30 1 1 1 9 9 32 2 2 10 10 10 15 3 3 14 13 13 17 7 7 15 2 2 2 19 19 36 18 18 18 22 22 38 3 3 3 21 21 40 20 20 20 23 23 42 19 19 19 24 24 44 21 21 21 25 25 46 22 22 22 48 48 49 23 23 23 51 51 52 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 12 18 20 9 10 10 5 17 17 11 26 27 26 27 27 12 28 29 28 29 29 13 14 14 8 30 31 30 31 31 9 32 33 32 33 33 10 16 16 15 34 34 14 17 17 17 35 35 15 16 16 19 36 37 36 37 37 22 38 39 38 39 39 21 40 41 40 41 41 23 42 43 42 43 43 24 44 45 44 45 45 25 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 109.1984 117.5586 118.8308 112.4115 120.0134 121.2392 122.6117 117.2622 120.1251 109.8034 109.5327 111.2087 108.2998 109.3793 108.5581 110.4338 108.8926 109.3112 109.1002 109.9533 109.1238 121.8093 120.8813 117.2506 111.9015 105.798 109.8331 110.4504 109.2257 109.5743 111.1171 109.7866 105.468 109.8028 110.8187 109.7654 116.9558 123.1496 119.8466 123.3871 118.1295 118.4098 122.6532 119.3595 117.9701 122.1051 122.1092 115.7601 124.2803 116.2893 119.4282 107.3309 109.13 109.448 111.1666 111.1349 108.597 111.8013 109.0443 109.2928 109.8353 109.6669 107.081 106.3521 109.5975 109.5195 111.1084 111.2159 109.005 112.0705 108.8286 108.8178 110.1478 110.1215 106.6934 112.3033 109.5149 109.4334 109.4922 109.5198 106.4026 112.2068 109.6331 109.6376 109.3781 109.3649 106.4532 111.0305 111.2891 111.021 107.8247 107.7028 107.8126 110.9596 111.3478 110.988 107.8847 107.6225 107.8797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 12 12 12 11 11 11 18 18 13 13 13 20 20 15 15 15 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 4 4 5 5 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 14 14 6 6 13 13 2 2 10 10 10 10 34 34 3 3 14 14 13 13 35 35 2 2 2 36 36 36 37 37 37 18 18 18 38 38 38 39 39 39 3 3 3 40 40 40 41 41 41 20 20 20 42 42 42 43 43 43 19 19 19 44 44 44 45 45 45 21 21 21 46 46 46 47 47 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 11 11 11 12 12 12 13 13 18 18 18 15 15 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 8 30 31 9 32 33 10 16 19 36 37 14 17 21 40 41 11 26 27 11 26 27 12 28 29 12 28 29 13 14 13 14 15 16 15 16 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 2 16 2 16 15 34 15 34 17 35 17 35 3 17 3 17 7 16 7 16 7 15 7 15 22 38 39 22 38 39 22 38 39 24 44 45 24 44 45 24 44 45 23 42 43 23 42 43 23 42 43 25 46 47 25 46 47 25 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 59.2745 179.6128 -62.2111 -59.0755 62.5862 -179.2205 -174.4923 2.9771 177.0679 56.497 -62.218 1.2873 179.749 179.2398 -60.5709 58.965 53.482 172.2883 -67.7184 -154.1326 -35.3263 84.6671 -54.0947 65.6795 -175.188 153.9026 -86.3232 32.8093 163.0815 -14.0524 -46.9964 135.8696 -177.4777 3.0729 2.8698 -176.5797 -56.4759 -174.0617 65.3592 -176.0386 66.3756 -54.2036 65.8179 -51.7679 -172.3471 56.5525 -65.0998 173.4709 -63.0965 175.2513 53.822 177.2631 55.6108 -65.8185 -0.7269 -178.2842 176.5064 -1.0509 177.3985 -5.7743 0.138 176.9653 -176.1094 1.9694 1.29 179.3688 179.038 0.556 2.2191 -176.2629 1.6827 -178.884 -179.7837 -0.3504 178.9078 -0.57 0.7146 -178.7631 -179.1175 -57.47 59.2772 -59.8451 61.8025 178.5497 61.241 -177.1115 -60.3643 -179.9599 -58.088 58.1905 58.8496 -179.2785 -63.0 -58.5706 63.3013 179.5798 -179.9176 -57.8481 58.0535 60.8759 -177.0546 -61.153 -60.7459 61.3236 177.2252 -179.7665 58.4888 -58.0354 58.9202 -62.8246 -179.3487 -58.4852 179.7701 63.2459 -60.1033 179.7786 59.6822 178.0119 57.8938 -62.2026 61.6971 -58.421 -178.5174 59.6853 179.871 -59.9305 -178.4243 -58.2387 61.9598 -62.2014 57.9842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.20299999999975 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -3.2456 -2.5480 -3.6626 5.5173 -151.3045 -158.3228 -152.6973 -25.8829 -6.4551 -0.7530 2.8037 -4.2145 1.4109 -25.8829 -6.4551 -0.7530 1.1490 31.1420 23.6902 -3.3769 -6.8951 -20.0201 -22.3396 -16.5449 -13.4221 -8.9666 -11417.8902 -4121.5968 -1406.1398 -167.3077 -89.7797 -226.9898 91.7674 -22.2119 -19.3472 -2796.4880 -2145.1945 -893.5793 -36.1022 29.8923 35.0712 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.20299999999975 AuxInfo=1/0/N:24,25,22,23,19,21,8,9,18,20,11,12,14,16,10,17,13,15,6,7,4,5,1,2,3/E:(7,8)(11,12)(21,22)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:53OOOO1O1NNCCC3CCC3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s6;s6;s1s8;s1s9;s2s10;s10;s3s14;s13;s7s15s16;s2;s18;s3;s20;s19;s21;s22;s23;s8;s8;s9;s9;s11;s11;s12;s12;s14;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2451311 0.1070207 0.0757082 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= 287 287 287 287 287 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 107562 LenC2= 16797 LenP2D= 50143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.67D-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= 283 286 286 286 286 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1186.07452023912 -1186.18871051646 -0.114190277342 -1183.58007037804 2.608640138426 -1186.43142484284 -2.851354464809 -1186.53501000830 -0.103585165460 -1186.39445260891 0.140557399399 -1186.59688871550 -0.202436106596 -1186.63089481446 -0.034006098957 -1186.65013789354 -0.019243079079 -1186.65435040575 -0.004212512216 -1186.65478090281 -0.000430497060 -1186.65479003675 -0.000009133935 -1186.65477893190 0.000011104853 -1186.65477990876 -0.000000976865 -1186.65477913689 0.000000771870 -1186.65477843591 0.000000700981 -1186.65478500176 -0.000006565849 -1186.65478525342 -0.000000251665 -1186.65478526119 -0.000000007768 -1186.65478526122 -0.000000000024 -1186.65478526137 -0.000000000158 -1186.65478526 21 1.182864602299e+03 -7.333288893773e+03 2.682233326100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27693621e+00 -1.00247554e+00 -1.44095880e+00 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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011338530 -0.030170408 0.007228662 -0.023460973 -0.020103741 0.018103787 0.020193159 0.021430477 0.025011968 0.008436225 0.007587859 0.046687706 0.013332499 0.016057250 -0.047452924 -0.012670450 0.011702464 -0.011577230 0.006345475 0.001583353 0.003820632 -0.000167299 0.003747562 0.004561824 -0.005178658 -0.003015429 -0.002179488 -0.007926275 -0.029875261 -0.000869398 0.009105283 -0.002494304 -0.009241507 -0.004881584 0.011115249 0.012849331 0.018015516 0.021206572 0.005051960 0.005233300 0.004132383 -0.001828032 -0.007473202 -0.010334833 -0.003842120 0.002562081 0.006175056 0.003856725 -0.019051896 -0.013409385 -0.000265493 -0.012494395 0.013014940 -0.013757805 0.002853665 -0.000333043 0.002848023 0.014052869 -0.011595649 -0.016091499 -0.002651120 0.000920542 0.002926780 -0.000392476 -0.001067607 0.001676332 -0.000329108 0.000564557 0.001894410 -0.003921300 0.002251854 -0.003471730 0.004308362 -0.001432882 -0.003544770 0.004599106 0.004582250 -0.002491643 0.006225956 -0.011670107 0.003337693 0.001727570 -0.007472614 0.009566188 0.002911984 0.008569613 -0.003651606 0.000497043 -0.006671593 0.000106577 -0.002205201 0.008575712 -0.007405355 -0.002728250 0.008977078 -0.006575460 -0.002865939 -0.004442956 0.004143988 0.000610606 -0.003831228 0.000145178 -0.001675479 0.004403753 0.000040871 0.005689081 -0.000726188 -0.005426879 0.000535845 0.010370752 -0.000203211 0.000757871 -0.006480714 -0.002714056 -0.003474295 0.002340182 0.005660333 -0.000599968 -0.010265416 -0.001730909 -0.005016525 0.001866746 -0.005849882 -0.000657501 0.006331355 -0.001387346 0.002769812 -0.003005824 0.005349100 0.002051654 0.007692104 0.001493092 0.005645199 0.000019047 -0.005865922 -0.005197529 0.001276960 -0.006432064 -0.001969948 -0.008098063 -0.000047821 -0.001765737 -0.006716347 -0.001970624 -0.004613434 0.003183883 -0.005157221 -0.005027399 0.000397307 0.005119431 0.004562488 -0.001220971 0.005415356 0.005002589 -0.002372221 -0.005402243 0.001709232 0.006729928 -0.000461707 0.047452924 0.009937866 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1186.70164448969 -1186.70166784307 -0.000023353384 -1186.70166785101 -0.000000007936 -1186.70166784639 0.000000004614 -1186.70166802354 -0.000000177147 -1186.70166804899 -0.000000025447 -1186.70166805055 -0.000000001561 -1186.70166805059 -0.000000000038 -1186.70166805059 -0.000000000004 -1186.70166805 9 1.181044048998e+03 -7.215878929260e+03 2.624888856928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802171 -18.800982 -18.773156 -18.764233 -18.761194 -14.178656 -14.040301 -9.987920 -9.975305 -9.972052 -9.961809 -9.961760 -9.957482 -9.955548 -9.952079 -9.950222 -9.937882 -9.919438 -9.918592 -9.906948 -9.905740 -9.902602 -9.898692 -9.891148 -9.886627 -1.071005 -0.981169 -0.977448 -0.948745 -0.912944 -0.881179 -0.796365 -0.741814 -0.731338 -0.726981 -0.719698 -0.693618 -0.672025 -0.666353 -0.655385 -0.613637 -0.609553 -0.594010 -0.577154 -0.553398 -0.537902 -0.533955 -0.530362 -0.517561 -0.501369 -0.477202 -0.467180 -0.460959 -0.448527 -0.446296 -0.439048 -0.437421 -0.434996 -0.431130 -0.421555 -0.413635 -0.404090 -0.402386 -0.397485 -0.397002 -0.393540 -0.387522 -0.380739 -0.369944 -0.360874 -0.358368 -0.354564 -0.350161 -0.340873 -0.339467 -0.329829 -0.324482 -0.313615 -0.311043 -0.307804 -0.303262 -0.298922 -0.293829 -0.293319 -0.289479 -0.288067 -0.272417 -0.269469 -0.255531 -0.231336 -0.223483 -0.221255 -0.203798 -0.199397 -0.179931 -0.105304 -0.037723 -0.022073 0.028645 0.033927 0.043804 0.066608 0.070652 0.073341 0.074905 0.080288 0.084582 0.088680 0.090830 0.096214 0.100831 0.118850 0.119549 0.123988 0.126158 0.128401 0.132444 0.134938 0.138525 0.141995 0.143839 0.145052 0.152724 0.156594 0.160375 0.162644 0.165867 0.168934 0.171230 0.173485 0.174131 0.175839 0.178342 0.179314 0.180908 0.185921 0.193407 0.194127 0.199867 0.204104 0.215417 0.217184 0.219995 0.227106 0.233007 0.233115 0.238455 0.247634 0.255410 0.257859 0.259850 0.268064 0.270192 0.272780 0.277875 0.281028 0.284955 0.287970 0.292121 0.295900 0.301521 0.303932 0.306799 0.309144 0.315947 0.324571 0.328405 0.334925 0.339039 0.341974 0.344892 0.347739 0.356651 0.359187 0.365111 0.367462 0.373078 0.379616 0.390196 0.395765 0.401555 0.406005 0.409820 0.419662 0.422899 0.425192 0.441946 0.445940 0.452293 0.461858 0.465567 0.471392 0.478752 0.494352 0.496783 0.502956 0.505147 0.526029 0.535534 0.554725 0.563386 0.583406 0.588263 0.595842 0.604228 0.612464 0.625712 0.641070 0.667334 0.681692 0.698791 0.705071 0.732176 0.737290 0.749914 0.766203 0.808308 0.820730 0.836177 0.838324 0.847114 0.855732 0.861124 0.863122 0.880077 0.889081 0.907450 0.914285 0.921129 0.930194 0.937989 0.943514 0.955752 0.965003 0.968808 0.981380 0.993495 1.007777 1.015182 1.018411 1.027390 1.038770 1.054932 1.069747 1.075743 1.079681 1.087667 1.089420 1.092941 1.096994 1.103635 1.104972 1.114710 1.116502 1.126998 1.133222 1.134439 1.139348 1.149054 1.162239 1.173703 1.185606 1.195869 1.213414 1.241419 1.246647 1.255640 1.259593 1.322447 1.358377 1.396816 1.420056 1.447127 1.477732 1.492828 1.550699 1.615090 1.694106 1.760320 1.821135 1.853103 22.268879 22.471465 22.482530 22.487486 22.534618 22.551328 22.568394 22.573233 22.591184 22.620015 22.631442 22.634562 22.640099 22.657800 22.662205 22.692741 22.715159 22.789075 31.379321 31.550631 41.489144 41.509452 41.547416 41.578128 41.600792 29.116012 29.115208 29.118209 29.116815 29.117204 22.047293 22.047166 15.955752 15.955297 15.955167 15.958592 15.958647 15.958213 15.953299 15.958344 15.957192 15.956803 15.952660 15.952353 15.957115 15.959017 15.959157 15.956886 15.957689 15.957688 2.473818 2.528826 2.507481 2.372704 2.810497 1.928679 1.671656 1.543709 1.421735 1.709778 1.497939 1.668498 1.568336 1.776735 1.655423 1.523433 1.848790 1.572616 1.589157 1.592382 1.657066 1.300846 1.288202 1.553585 1.412158 1.710950 1.924415 1.715535 1.000140 1.006400 1.221412 1.484720 1.518325 1.619217 1.648593 1.362342 1.645724 1.609492 1.095899 1.317907 1.270325 1.433225 1.314056 1.199185 1.252383 1.202907 1.243329 1.508817 1.348504 1.292538 1.304144 1.142121 1.505868 1.585335 1.313761 1.246641 1.230589 1.523639 1.554294 1.997007 1.052576 2.027293 1.592989 1.798881 2.449597 2.386750 2.131243 1.853244 2.624530 1.883352 2.442039 1.708716 2.013716 2.064735 2.148471 2.054167 1.521317 1.192737 1.300689 1.068156 1.084517 1.429308 1.360507 1.476630 1.471721 2.125887 1.452443 1.473756 1.256135 1.674824 1.327656 1.496087 1.419272 1.483411 1.513644 1.429090 1.348720 1.656694 1.588455 1.367668 1.513798 1.489910 0.907546 1.610867 0.988202 1.239787 1.300514 1.519066 1.332352 1.352372 1.378927 1.918116 1.594191 1.808042 1.573428 2.017109 1.615223 1.723817 1.642087 1.655945 1.635466 1.752402 1.673775 1.686648 1.453240 1.535266 1.676049 1.519040 1.500896 1.257959 1.517827 1.406056 1.497868 1.272224 1.791446 1.656871 1.686977 1.539482 1.443419 1.600167 1.476259 1.494122 1.712517 1.871414 1.761179 1.751138 2.013241 2.119611 1.958319 1.723841 1.556280 2.027092 1.461148 2.066214 2.151142 2.310135 1.798638 2.174783 2.215382 2.665986 1.928368 1.936305 2.507670 2.130622 1.697464 2.202585 2.146201 2.328667 1.957380 2.497305 1.934789 2.123174 2.182178 1.963333 2.384964 2.275818 2.579820 2.384609 2.486308 2.225434 2.326581 2.223660 2.101414 2.145385 2.129766 2.613883 2.471021 2.372520 2.365933 2.328069 2.286736 2.460693 2.490020 2.779881 2.933428 2.784624 2.765281 2.841803 2.802830 2.869472 2.842066 2.913271 2.716898 2.887724 2.790249 2.849190 2.881242 3.004507 2.948989 2.972349 2.983325 2.841259 2.750844 2.449708 2.457883 2.881041 2.691913 2.732410 2.609151 2.671076 2.654339 2.752090 2.743769 2.687111 2.701469 2.756701 2.711474 2.601688 2.907286 2.656199 2.676286 2.723362 2.821561 2.797978 2.815607 2.757103 2.693133 2.961654 2.888518 2.718385 2.705952 3.011561 2.760152 3.190128 2.828223 3.897974 2.935155 2.942429 3.125811 2.908808 4.225769 4.900028 5.171593 5.325256 5.390055 5.428489 57.410828 57.406331 57.410790 57.410214 57.411773 57.405590 57.405024 57.407386 57.381818 57.406515 57.389472 57.389209 57.391891 57.375020 57.375576 57.394993 57.400552 57.385121 80.066207 80.069329 105.850753 105.847414 105.843146 105.839675 105.838559 1.181044048998D+03 PT13415.900S 2017-05-30T19:17:51.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 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1.833E-5 10.3022822,-13.9882029,3.6859207,-25.8566904,1.7693321,5.4538384 C01 [X(C18H28N2O5)] -1.3132971 -2.2353586 0.0892954 @ -0.000017609 -0.000001300 0.000017665 -0.000008270 -0.000050023 -0.000023933 0.000011123 0.000046274 0.000025323 0.000027531 -0.000043105 -0.000005846 -0.000088303 -0.000001951 0.000011500 0.000022908 0.000019030 -0.000024017 0.000037320 -0.000005856 0.000003266 -0.000020285 -0.000016586 0.000007105 -0.000029084 -0.000017005 0.000012420 -0.000017448 -0.000019600 0.000012763 0.000028850 0.000023640 0.000004015 0.000031895 -0.000003307 0.000000009 0.000039311 0.000026784 0.000009369 -0.000021532 -0.000027710 0.000021250 -0.000042308 0.000030220 -0.000004449 -0.000021431 -0.000016069 0.000006960 0.000056089 0.000046560 -0.000036020 0.000004433 0.000065674 0.000013947 -0.000007166 0.000018811 -0.000002433 0.000007528 -0.000072807 -0.000025525 -0.000000247 -0.000009947 -0.000007359 0.000010067 -0.000010549 -0.000002403 -0.000005368 0.000003243 0.000000310 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0.000001489 0.000001440 0.000002121 -0.000000413 0.000003054 -0.000002004 0.000002763 -0.000000108 -0.000002205 -0.000000631 324.20299999999975 AuxInfo=1/0/N:24,25,22,23,19,21,8,9,18,20,11,12,14,16,10,17,13,15,6,7,4,5,1,2,3/E:(7,8)(11,12)(21,22)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:53OOOO1O1NNCCC3CCC3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s6;s6;s1s8;s1s9;s2s10;s10;s3s14;s13;s7s15s16;s2;s18;s3;s20;s19;s21;s22;s23;s8;s8;s9;s9;s11;s11;s12;s12;s14;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000066570 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C18H28N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.20299999999975 0 1 AuxInfo=1/0/N:24,25,22,23,19,21,8,9,18,20,11,12,14,16,10,17,13,15,6,7,4,5,1,2,3/E:(7,8)(11,12)(21,22)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:53OOOO1O1NNCCC3CCC3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s6;s6;s1s8;s1s9;s2s10;s10;s3s14;s13;s7s15s16;s2;s18;s3;s20;s19;s21;s22;s23;s8;s8;s9;s9;s11;s11;s12;s12;s14;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26244.inp" -scrdir="/scratch/" chk=000066570-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 000066570 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000336 0.000070 0.089923 0.023730 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.096796e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2223.2443676559 306 712 306 95 95 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 53 53 53 1.00e+00 60 F C18H28N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.20299999999975 AuxInfo=1/0/N:24,25,22,23,19,21,8,9,18,20,11,12,14,16,10,17,13,15,6,7,4,5,1,2,3/E:(7,8)(11,12)(21,22)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:53OOOO1O1NNCCC3CCC3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s6;s6;s1s8;s1s9;s2s10;s10;s3s14;s13;s7s15s16;s2;s18;s3;s20;s19;s21;s22;s23;s8;s8;s9;s9;s11;s11;s12;s12;s14;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2451311 0.1070207 0.0757082 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= 107562 LenC2= 16797 LenP2D= 50143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.67D-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= 286 286 286 286 286 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1186.14419390653 -1186.34412532552 -0.199931418991 -1186.60751366953 -0.263388344010 -1183.68797888331 2.919534786224 -1186.42722926223 -2.739250378927 -1186.67917916396 -0.251949901724 -1186.69792380401 -0.018744640049 -1186.70098640480 -0.003062600793 -1186.70161389720 -0.000627492396 -1186.70167232033 -0.000058423138 -1186.70168237520 -0.000010054862 -1186.70165926697 0.000023108229 -1186.70166341010 -0.000004143127 -1186.70164943984 0.000013970252 -1186.70166366146 -0.000014221618 -1186.70166463911 -0.000000977647 -1186.70166464253 -0.000000003427 -1186.70166464277 -0.000000000234 -1186.70166464294 -0.000000000173 -1186.70166464295 -0.000000000006 -1186.70166464 20 1.181044007355e+03 -7.215879189318e+03 2.624889149664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303748 IEndB= 303748 NGot= 402653184 MDV= 402460019 LenX= 402460019 LenY= 402365942 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652344 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= 650000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 161 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 1.14D+03 2.72D+01. AX will form 161 AO Fock derivatives at one time. 161 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.11D+03 1.22D+01. 160 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 2.40D+00 1.07D-01. 159 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 1.46D-03 2.80D-03. 91 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 1.96D-07 3.16D-05. 11 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 2.07D-11 4.95D-07. 2 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 4.56D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 745 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.017 -22.575 307.290 6.657 -0.293 146.250 556.602 -84.721 676.178 20.607 -4.382 248.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10000.500S 2017-05-30T20:00:17.000+02:00 -18.80216 -18.80097 -18.77317 -18.76424 -18.76120 -14.17865 -14.04029 -9.98791 -9.97530 -9.97204 -9.96181 -9.96176 -9.95749 -9.95554 -9.95209 -9.95022 -9.93789 -9.91943 -9.91859 -9.90695 -9.90575 -9.90259 -9.89869 -9.89115 -9.88662 -1.07100 -0.98117 -0.97744 -0.94876 -0.91294 -0.88117 -0.79636 -0.74181 -0.73134 -0.72698 -0.71970 -0.69362 -0.67203 -0.66635 -0.65538 -0.61364 -0.60955 -0.59401 -0.57715 -0.55339 -0.53790 -0.53396 -0.53036 -0.51756 -0.50137 -0.47720 -0.46718 -0.46096 -0.44853 -0.44629 -0.43905 -0.43742 -0.43499 -0.43113 -0.42155 -0.41364 -0.40409 -0.40239 -0.39748 -0.39700 -0.39354 -0.38752 -0.38074 -0.36994 -0.36087 -0.35836 -0.35456 -0.35016 -0.34087 -0.33947 -0.32983 -0.32448 -0.31361 -0.31104 -0.30780 -0.30326 -0.29892 -0.29383 -0.29332 -0.28947 -0.28807 -0.27242 -0.26946 -0.25553 -0.23133 -0.22349 -0.22125 -0.20379 -0.19940 -0.17993 -0.10530 -0.03772 -0.02207 0.02864 0.03394 0.04380 0.06661 0.07066 0.07334 0.07491 0.08029 0.08459 0.08869 0.09083 0.09622 0.10084 0.11885 0.11955 0.12399 0.12616 0.12840 0.13245 0.13495 0.13852 0.14200 0.14384 0.14505 0.15272 0.15660 0.16038 0.16264 0.16587 0.16893 0.17123 0.17349 0.17414 0.17584 0.17834 0.17932 0.18090 0.18592 0.19341 0.19413 0.19987 0.20410 0.21542 0.21718 0.21999 0.22710 0.23301 0.23312 0.23845 0.24763 0.25541 0.25786 0.25985 0.26806 0.27020 0.27278 0.27788 0.28102 0.28496 0.28798 0.29212 0.29590 0.30153 0.30393 0.30682 0.30914 0.31593 0.32457 0.32841 0.33493 0.33904 0.34200 0.34490 0.34774 0.35666 0.35919 0.36511 0.36747 0.37309 0.37961 0.39021 0.39577 0.40157 0.40598 0.40982 0.41968 0.42290 0.42522 0.44196 0.44597 0.45231 0.46186 0.46559 0.47141 0.47876 0.49435 0.49678 0.50296 0.50517 0.52602 0.53558 0.55467 0.56340 0.58339 0.58824 0.59584 0.60421 0.61246 0.62567 0.64109 0.66734 0.68169 0.69879 0.70507 0.73218 0.73730 0.74989 0.76618 0.80830 0.82073 0.83617 0.83832 0.84711 0.85573 0.86112 0.86312 0.88004 0.88906 0.90745 0.91429 0.92113 0.93019 0.93799 0.94352 0.95576 0.96500 0.96880 0.98137 0.99349 1.00776 1.01518 1.01842 1.02740 1.03878 1.05492 1.06975 1.07574 1.07967 1.08764 1.08943 1.09294 1.09697 1.10363 1.10495 1.11471 1.11646 1.12698 1.13321 1.13442 1.13928 1.14903 1.16221 1.17368 1.18559 1.19582 1.21337 1.24141 1.24666 1.25562 1.25959 1.32245 1.35840 1.39682 1.42006 1.44713 1.47776 1.49284 1.55069 1.61505 1.69412 1.76032 1.82113 1.85313 22.26889 22.47147 22.48252 22.48749 22.53462 22.55133 22.56839 22.57324 22.59119 22.62002 22.63144 22.63457 22.64010 22.65779 22.66222 22.69275 22.71516 22.78908 31.37932 31.55064 41.48914 41.50944 41.54742 41.57814 41.60079 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.242178 -0.297292 -0.206244 -0.255097 -0.203296 -0.173815 0.009497 -0.379593 -0.370610 0.321490 -0.318037 -0.314664 0.269682 -0.504407 0.233392 -0.540400 0.255981 -0.279944 -0.386799 -0.297144 -0.379587 -0.341158 -0.341807 -0.686132 -0.685926 0.228473 0.217872 0.217053 0.270046 0.222202 0.196432 0.203563 0.218247 0.274958 0.312044 0.213543 0.210712 0.209558 0.201961 0.203638 0.204543 0.219751 0.218877 0.197943 0.198891 0.191077 0.191230 0.211869 0.221817 0.210746 0.215200 0.216574 0.215269 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N N C C C C C C C C C C C C C C C C C C -0.242178 -0.297292 -0.206244 -0.255097 -0.203296 -0.173815 0.009497 0.066752 0.116489 0.321490 0.100597 0.107146 0.269682 -0.229448 0.233392 -0.228356 0.255981 0.144311 0.024720 0.111036 0.059040 0.055677 0.040500 -0.041700 -0.038882 -0.00001 -8.66143196e-01 2.44339081e+00 1.01237751e-01 3.28017319e+02 -2.25746854e+01 3.07289939e+02 6.65666646e+00 -2.92569508e-01 1.46249919e+02 -18.1036 -0.1238 -0.0281 -0.0005 2.2094 3.9294 10.8067 26.2494 32.5752 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.3605 26.1405 31.8957 35.1400 40.5446 42.6569 50.7664 63.3458 67.8177 74.0312 99.1845 117.9324 132.8522 146.8100 151.5383 168.2605 175.6273 183.5594 188.3123 209.0326 232.9754 235.8939 237.0186 250.6982 277.8059 287.6843 304.6412 347.6937 360.3457 388.7534 406.0906 418.9873 430.4575 443.2604 461.5798 474.3998 508.6155 542.7074 553.9314 620.8021 636.9094 669.7423 690.2792 710.6735 718.2046 740.9565 741.5235 744.6011 790.5761 808.8763 814.0464 816.5102 830.9263 847.4563 886.1503 901.6578 902.5022 911.9985 918.3295 938.1393 941.7747 944.1441 967.1284 1018.4954 1025.9245 1039.4467 1041.7284 1053.2797 1069.6584 1082.2807 1083.1993 1086.0609 1104.4977 1123.1698 1124.5791 1140.5620 1146.1337 1156.5962 1180.7148 1193.1178 1200.4423 1201.5819 1212.0764 1214.8903 1254.4690 1258.6307 1271.6740 1273.9597 1278.9303 1280.3363 1283.2574 1284.3731 1287.3207 1288.1160 1321.9238 1338.3713 1343.0793 1344.9079 1349.8410 1360.2897 1368.1198 1374.5249 1376.2021 1383.8501 1392.7995 1393.6042 1406.0439 1419.8336 1446.1335 1448.8833 1452.2588 1457.9491 1467.4281 1470.7284 1471.2674 1474.0892 1477.7582 1478.9547 1480.2770 1483.6095 1489.3901 1491.7853 1520.2927 1561.3997 1614.1236 2919.6106 2937.5443 2944.2864 2954.4716 2956.0397 2962.4270 2966.6709 2971.9257 2977.0390 2978.2220 2990.4401 3002.0934 3005.3562 3007.4477 3011.5646 3017.8228 3052.8329 3057.1299 3066.0257 3075.0031 3077.6497 3078.1087 3078.7495 3081.2862 3089.9267 3106.7592 3186.2866 3188.0227 3.0522 3.2464 3.1474 6.2600 3.4851 3.8172 4.8106 1.7325 3.1973 3.8638 3.4381 3.2878 3.5923 1.9443 2.5288 3.9266 3.5975 4.8301 6.1008 4.0948 1.1079 1.4088 2.1942 3.7739 3.4160 3.8430 4.7443 3.8353 4.2177 2.1553 5.4502 4.5497 5.2994 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