Gaussian 09 GINC-KIMIK2123 CBGUSER 000066401 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 328.09539999999976 0 1 AuxInfo=1/0/N:14,16,20,13,18,11,9,19,10,17,21,15,7,6,5,12,8,4,1,3,2/CRV:3.3,5.3,8.3,10.3,11.3,12.3/rA:44BrOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s5;s7s9;s1s8s10;s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s16;s16;s2;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12336.inp" -scrdir="/scratch/" chk=000066401.chk nprocshared=8 mem=31GB #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 000066401 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 79 16 16 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 78.9183361 15.9949146 15.9949146 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 3 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 (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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 12 8 40 21 44 5 8 9 14 6 10 22 7 13 23 11 15 24 12 25 11 26 27 12 28 29 30 31 32 16 33 34 35 36 37 17 18 17 38 39 19 20 41 21 42 21 43 1.9527 1.4171 0.9724 1.3601 0.9726 1.5431 1.5429 1.5339 1.5503 1.529 1.529 1.1029 1.5589 1.53 1.0976 1.5522 1.5263 1.1012 1.5421 1.0973 1.5405 1.0979 1.0966 1.5395 1.0964 1.0947 1.0966 1.096 1.0947 1.5257 1.0956 1.0977 1.0931 1.0946 1.0963 1.4122 1.4063 1.5091 1.0976 1.0969 1.4062 1.3968 1.0859 1.3917 1.0882 1.3888 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 21 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 11 11 15 2 2 2 4 4 12 4 4 4 11 11 26 5 5 5 12 12 28 7 7 7 9 9 30 1 1 1 8 8 10 6 6 6 16 16 33 4 4 4 35 35 36 7 7 17 13 13 13 17 17 38 15 15 16 15 15 20 17 17 21 18 18 21 3 3 19 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 40 44 8 9 14 9 14 14 6 10 22 10 22 22 7 13 23 13 23 23 11 15 24 15 24 24 4 12 25 12 25 25 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 8 10 32 10 32 32 16 33 34 33 34 34 35 36 37 36 37 37 17 18 18 17 38 39 38 39 39 16 19 19 20 41 41 21 42 42 21 43 43 19 20 20 107.4126 108.9191 99.337 108.0859 114.8245 114.7817 110.4137 109.247 112.1697 103.4769 108.5817 119.2249 106.8428 106.0623 108.6956 112.5768 109.5116 108.97 109.5913 107.4614 111.2022 111.2761 107.5336 115.0785 106.2397 104.9076 113.3099 110.5974 107.4798 103.5771 109.8955 112.0483 111.856 109.9215 110.7017 108.2798 109.6443 106.2536 103.6193 110.3303 111.7346 109.8449 114.1255 107.1912 113.5249 109.7738 110.2116 109.9831 106.9342 106.1198 109.767 110.3786 105.1768 106.7178 113.196 111.6413 109.8541 111.2872 110.044 108.7646 109.9201 106.9175 112.7901 112.5086 110.5302 106.9381 106.7349 106.9849 120.5106 121.1717 118.1826 114.0461 108.9763 108.5838 107.8073 109.8019 107.4218 122.3441 119.8914 117.7223 121.3031 121.1867 117.5083 120.8384 119.7906 119.3709 120.0876 119.1694 120.7424 120.1568 120.187 119.6554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 40 40 40 44 44 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 13 13 13 23 23 23 5 5 5 7 7 7 23 23 23 6 6 6 15 15 15 24 24 24 6 6 11 11 24 24 2 2 2 4 4 4 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 33 33 33 34 34 34 7 7 18 18 7 7 17 17 13 13 38 38 39 39 15 15 16 16 15 15 41 41 17 17 42 42 18 18 43 43 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 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 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 21 21 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 12 25 19 20 6 10 22 6 10 22 6 10 22 2 12 25 2 12 25 2 12 25 11 26 27 11 26 27 11 26 27 35 36 37 35 36 37 35 36 37 7 13 23 7 13 23 7 13 23 12 28 29 12 28 29 12 28 29 11 15 24 11 15 24 11 15 24 16 33 34 16 33 34 16 33 34 9 30 31 9 30 31 9 30 31 17 18 17 18 17 18 1 10 32 1 10 32 1 10 32 7 30 31 7 30 31 7 30 31 1 8 32 1 8 32 1 8 32 17 38 39 17 38 39 17 38 39 16 19 16 19 20 41 20 41 15 19 15 19 15 19 21 42 21 42 21 43 21 43 3 20 3 20 3 19 3 19 175.2307 59.4449 -63.1564 -179.9151 -0.2413 177.6623 47.8856 -64.4933 -62.3004 167.923 55.544 59.9181 -69.8585 177.7625 -161.8453 -41.9685 77.9055 83.1666 -156.9566 -37.0826 -40.8358 79.041 -161.085 55.8036 -64.5162 178.4053 165.6048 45.285 -71.7935 -69.7762 169.904 52.8255 -60.3794 60.6967 -179.7761 -171.6576 -50.5814 68.9458 61.2089 -177.7149 -58.1877 61.3907 -177.788 -58.3095 -177.5231 -56.7018 62.7767 -57.4826 63.3387 -177.1829 -34.9079 82.6257 -158.2292 -160.2676 -42.734 76.4111 79.2965 -163.1699 -44.0248 -53.7719 176.5151 62.1494 -176.79 53.4969 -60.8687 65.8787 -63.8343 -178.2 174.2577 53.7441 -64.5886 -65.0783 174.408 56.0754 53.5952 -66.9184 174.7489 50.4796 -73.0645 170.3996 178.1599 54.6158 -61.9201 -66.2358 170.2201 53.6842 -23.6277 160.6751 -151.2707 33.0321 92.3632 -83.334 -97.1195 143.2573 20.0519 141.1689 21.5458 -101.6596 22.7755 -96.8476 139.947 -52.0457 71.384 -173.8103 69.228 -167.3423 -52.5366 -175.2478 -51.8181 62.9876 -111.1281 8.0989 132.2666 131.0002 -109.7728 14.3949 10.6072 129.8342 -105.9981 45.0031 -75.498 167.7813 167.0308 46.5297 -70.191 -76.2251 163.2738 46.5531 4.1422 -178.2754 179.9657 -2.4519 177.8513 -1.6333 2.0567 -177.4279 -14.7793 167.5884 106.3731 -71.2591 -136.8905 45.4773 1.4739 -178.6814 179.1666 -0.9887 -0.6304 179.6424 178.8725 -0.8547 179.6696 -0.006 -0.1758 -179.8514 179.902 -0.4225 -0.3751 179.3003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 14706 NPrTT= 73266 LenC2= 13233 LenP2D= 42780. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 257 RedAO= T EigKep= 3.73D-04 NBF= 257 NBsUse= 257 1.00D-06 EigRej= -1.00D+00 NBFU= 257 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00295 0.00473 0.00524 0.00649 0.00835 0.01036 0.01173 0.01233 0.01542 0.01552 0.01698 0.02068 0.02077 0.02097 0.02180 0.02189 0.02211 0.02222 0.02290 0.02491 0.03063 0.03358 0.03526 0.03667 0.03918 0.04121 0.04295 0.04461 0.04615 0.04630 0.04735 0.04974 0.05073 0.05224 0.05235 0.05356 0.05415 0.05481 0.05555 0.05600 0.05774 0.05815 0.05927 0.06128 0.06867 0.07199 0.07370 0.07937 0.07956 0.08091 0.08364 0.08432 0.09070 0.09537 0.10499 0.11242 0.11603 0.12790 0.13740 0.13955 0.14802 0.15432 0.15931 0.15998 0.16000 0.16006 0.16024 0.16034 0.16120 0.16859 0.17713 0.18548 0.18658 0.19388 0.20954 0.22093 0.22377 0.23454 0.24357 0.24684 0.24831 0.26036 0.26724 0.26983 0.27139 0.27670 0.28065 0.28440 0.28885 0.29002 0.29215 0.29503 0.30023 0.30866 0.33367 0.33552 0.33915 0.33942 0.33947 0.33955 0.33997 0.34030 0.34076 0.34095 0.34101 0.34140 0.34172 0.34231 0.34288 0.34377 0.34531 0.34669 0.35055 0.35252 0.35338 0.39542 0.41330 0.42775 0.44063 0.45744 0.46690 0.47509 0.49951 0.52847 0.52917 RFO step: Lambda=-3.49900935D-07. 1 2 0.00094253 0.00000067 0.00000075 0.00000051 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 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 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 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1.89951 1.92749 1.89249 1.91101 1.84994 2.12850 2.09413 2.06039 2.13448 2.08918 2.05952 2.11133 2.10314 2.06871 2.07642 2.09892 2.10784 2.04274 2.14775 2.09269 -3.03578 1.22224 -0.92079 -3.13577 0.00246 3.10315 0.80944 -1.15392 -1.08173 2.90775 0.94439 1.07392 -1.21978 3.10004 -2.91765 -0.78237 1.23215 1.35469 -2.79322 -0.77870 -0.83076 1.30451 -2.96415 0.97258 -1.12790 3.10885 2.88701 0.78652 -1.25991 -1.21903 2.96367 0.91724 -1.28011 0.83216 2.91251 3.08475 -1.08616 0.99418 0.85506 2.96733 -1.23551 1.06048 -3.10459 -1.00466 -3.07489 -0.95678 1.14315 -0.96301 1.15510 -3.02815 -0.51275 1.54474 -2.63125 -2.72542 -0.66793 1.43927 1.44654 -2.77915 -0.67196 -0.95138 3.07713 1.05719 -3.11638 0.91213 -1.10781 1.11496 -1.13971 3.12353 3.03655 0.91913 -1.13170 -1.13858 3.02718 0.97635 0.92502 -1.19240 3.03996 0.90354 -1.25177 3.00577 3.13443 0.97912 -1.04653 -1.09466 3.03322 1.00757 -0.39352 2.79956 -2.62935 0.56373 1.60758 -1.48253 -1.50776 2.61008 0.44664 2.65566 0.49031 -1.67313 0.64784 -1.51751 2.60223 -0.91606 1.22678 -3.03838 1.18393 -2.95642 -0.93839 -3.05884 -0.91601 1.10201 -2.11667 0.01352 2.14564 2.08382 -2.06917 0.06295 0.00416 2.13435 -2.01671 0.80083 -1.30661 2.95266 2.93049 0.82306 -1.20086 -1.30237 2.87338 0.84946 0.07086 -3.09066 -3.12064 0.00102 3.09180 -0.04648 0.00010 -3.13818 -0.27293 2.88822 1.83846 -1.28357 -2.43379 0.72736 -0.00096 3.13732 3.12147 -0.02344 -0.00129 -3.14040 3.13705 -0.00207 3.13810 -0.00024 -0.00024 -3.13858 -3.13680 0.00134 0.00231 3.14045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000021 0.005357 0.000943 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.941775e-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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 12 8 40 21 44 5 8 9 14 6 10 22 7 13 23 11 15 24 12 25 11 26 27 12 28 29 30 31 32 16 33 34 35 36 37 17 18 17 38 39 19 20 41 21 42 21 43 2.0534 1.4584 0.9909 1.4092 0.9891 1.5655 1.5546 1.5459 1.5523 1.5365 1.5547 1.1147 1.5627 1.5435 1.1111 1.5579 1.5381 1.1161 1.5552 1.1118 1.5535 1.1104 1.1065 1.556 1.1068 1.1016 1.1074 1.1063 1.101 1.5412 1.1069 1.1096 1.1025 1.1051 1.1032 1.4294 1.418 1.5277 1.1102 1.1068 1.4136 1.4104 1.0945 1.4086 1.0956 1.4135 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 8 21 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 11 11 15 2 2 2 4 4 12 4 4 4 11 11 26 5 5 5 12 12 28 7 7 7 9 9 30 1 1 1 8 8 10 6 6 6 16 16 33 4 4 4 35 35 36 7 7 17 13 13 13 17 17 38 15 15 16 15 15 20 17 17 21 18 18 21 3 3 19 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 40 44 8 9 14 9 14 14 6 10 22 10 22 22 7 13 23 13 23 23 11 15 24 15 24 24 4 12 25 12 25 25 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 8 10 32 10 32 32 16 33 34 33 34 34 35 36 37 36 37 37 17 18 18 17 38 39 38 39 39 16 19 19 20 41 41 21 42 42 21 43 43 19 20 20 108.8341 110.6324 99.0064 108.3671 114.0041 114.9873 109.5946 110.5339 112.2255 104.4178 106.2894 119.9394 106.523 106.6117 108.1434 113.5681 109.0635 109.1661 108.9468 107.874 112.0431 111.4743 105.2911 114.0636 106.253 107.0475 112.2181 113.5139 110.3569 102.8273 108.5155 109.0686 111.3675 108.9926 110.5176 109.0464 109.866 106.9324 103.4424 111.7467 112.4798 109.6613 112.273 107.2741 113.0511 109.2355 109.8301 110.5323 107.803 106.1502 110.3295 113.6013 101.8995 107.0142 110.5888 113.4206 110.3175 110.6744 109.0792 109.4875 110.2038 107.0228 111.8631 112.6051 109.0672 107.3684 108.2948 107.4622 121.0438 121.0168 117.8768 113.3701 108.8496 110.4253 108.4287 109.4841 105.996 121.9572 119.9837 118.0496 122.2946 119.7036 118.0015 120.9674 120.5097 118.5226 118.9687 120.2516 120.7796 117.0423 123.0486 119.9088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 40 40 40 44 44 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 13 13 13 23 23 23 5 5 5 7 7 7 23 23 23 6 6 6 15 15 15 24 24 24 6 6 11 11 24 24 2 2 2 4 4 4 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 33 33 33 34 34 34 7 7 18 18 7 7 17 17 13 13 38 38 39 39 15 15 16 16 15 15 41 41 17 17 42 42 18 18 43 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 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 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 8 21 21 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 12 25 19 20 6 10 22 6 10 22 6 10 22 2 12 25 2 12 25 2 12 25 11 26 27 11 26 27 11 26 27 35 36 37 35 36 37 35 36 37 7 13 23 7 13 23 7 13 23 12 28 29 12 28 29 12 28 29 11 15 24 11 15 24 11 15 24 16 33 34 16 33 34 16 33 34 9 30 31 9 30 31 9 30 31 17 18 17 18 17 18 1 10 32 1 10 32 1 10 32 7 30 31 7 30 31 7 30 31 1 8 32 1 8 32 1 8 32 17 38 39 17 38 39 17 38 39 16 19 16 19 20 41 20 41 15 19 15 19 15 19 21 42 21 42 21 43 21 43 3 20 3 20 3 19 3 -173.9938 69.9496 -52.8333 -179.6814 0.1184 177.7854 46.3541 -66.1439 -61.9978 166.5709 54.0729 61.5362 -69.8952 177.6068 -167.1329 -44.7886 70.654 77.6626 -159.9931 -44.5506 -47.554 74.7903 -169.7672 55.6819 -64.6665 178.0961 165.3588 45.0104 -72.227 -69.9151 169.7366 52.4991 -73.4492 47.5804 166.7784 176.6482 -62.3222 56.8758 48.9039 169.9335 -70.8685 60.7989 -177.8773 -57.5437 -176.1263 -54.8025 65.5311 -55.1307 66.1931 -173.4733 -29.3801 88.5106 -150.7558 -156.1615 -38.2709 82.4628 82.8868 -159.2226 -38.4889 -54.5063 176.2953 60.5642 -178.5169 52.2847 -63.4464 63.9107 -65.2876 178.9812 174.0191 52.691 -64.7999 -65.2309 173.4409 55.95 53.0155 -68.3126 174.1965 51.7054 -71.8119 172.1478 179.5381 56.0208 -60.0195 -62.7765 173.7063 57.6659 -22.5677 160.3711 -150.6912 32.2476 92.0807 -84.9805 -86.4235 149.529 25.5436 152.1099 28.0624 -95.923 37.0666 -86.9809 149.0337 -52.4056 70.3937 -173.997 67.911 -169.2896 -53.6803 -175.1945 -52.3952 63.2141 -121.2185 0.7992 123.0295 119.446 -118.5363 3.694 0.2965 122.3142 -115.4556 45.8405 -74.9176 169.1151 167.8718 47.1136 -68.8536 -74.6683 164.5736 48.6063 4.0317 -177.105 -178.8175 0.0459 177.1614 -2.6368 0.0097 -179.7885 -15.5747 165.5408 105.4208 -73.4636 -139.365 41.7506 -0.0468 179.7639 178.8605 -1.3288 -0.0646 -179.9276 179.7369 -0.1261 179.7974 -0.009 -0.0169 -179.8234 -179.7307 0.0636 0.1315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.09539999999976 AuxInfo=1/0/N:14,16,20,13,18,11,9,19,10,17,21,15,7,6,5,12,8,4,1,3,2/CRV:3.3,5.3,8.3,10.3,11.3,12.3/rA:44BrOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s5;s7s9;s1s8s10;s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s16;s16;s2;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.610590 0.000000 11.556002 10.978639 0.000000 4.061729 2.473658 8.540445 0.000000 3.764808 3.649605 7.930372 1.543130 0.000000 5.205651 4.949626 6.453595 2.549444 1.528975 0.000000 6.147152 5.433266 5.709466 3.003157 2.509179 1.558905 0.000000 2.868428 1.417106 9.990549 1.542870 2.352497 3.774817 4.349216 0.000000 5.163211 3.278071 8.036077 1.533934 2.490758 2.992047 2.586754 2.591800 0.000000 2.876962 3.638137 9.026401 2.412210 1.528976 2.637860 3.949636 2.472662 3.771066 0.000000 6.303122 4.702863 6.536028 2.546674 2.920343 2.567034 1.552180 3.933407 1.540515 4.378866 0.000000 1.952706 2.433886 10.288868 2.423955 2.411739 3.838857 4.873648 1.542088 3.810530 1.539535 4.876133 0.000000 5.596591 6.174044 6.182240 3.918585 2.544543 1.529952 2.514272 4.888540 4.403369 3.146814 3.901333 4.593655 0.000000 4.992386 2.817121 8.639368 1.550304 2.606429 3.108974 3.702125 2.540172 2.514799 3.042046 3.097760 3.083992 4.512538 0.000000 7.551448 6.878837 4.183831 4.430006 3.873940 2.546877 1.526312 5.837954 3.965871 5.172941 2.597543 6.263750 2.912145 4.836792 0.000000 7.102723 7.415049 4.879527 5.045826 3.876549 2.500778 2.996166 6.212754 5.328597 4.527976 4.429202 5.990903 1.525660 5.362642 2.559655 0.000000 7.916907 7.698758 3.673905 5.228851 4.360619 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6.004191 5.103256 7.194213 6.466292 7.397487 3.692132 4.197851 3.830325 3.195624 1.781347 0.000000 3.757765 4.275475 9.060306 2.969664 2.217543 2.853478 4.326694 3.234124 4.397248 1.106846 4.804417 2.192032 3.287349 3.031840 5.375506 4.459795 5.429714 6.669403 6.736554 7.776989 7.799198 3.076648 2.765362 4.713950 3.913439 4.848193 5.136182 0.000000 2.925595 4.597339 9.376487 3.409552 2.222752 3.158523 4.453072 3.281690 4.620525 1.101645 5.153961 2.221257 3.177250 4.170597 5.606548 4.641558 5.667242 6.932900 7.009248 8.073493 8.099510 2.395905 3.652334 4.406818 3.454568 4.657828 5.514539 1.778451 0.000000 7.107891 4.950708 6.487080 2.902096 3.454251 2.922732 2.188686 4.398397 2.201524 4.790835 1.107421 5.256692 4.308138 2.886697 2.815404 4.610630 3.978138 3.094625 5.004198 4.344647 5.160641 3.959459 2.751583 3.076399 4.796230 3.102642 2.492871 4.926934 5.627603 0.000000 7.378939 5.387835 6.507651 3.496447 3.906542 3.537865 2.195509 4.748001 2.165225 5.432916 1.106250 5.834138 4.719200 4.129636 2.854867 5.115564 4.269301 2.762863 5.233204 4.107638 5.176686 3.911157 3.880900 2.465932 4.738704 2.445955 2.519397 5.875854 6.082621 1.769660 0.000000 2.522134 2.595185 10.956566 2.985806 3.243245 4.505033 5.612308 2.198854 4.465617 2.234944 5.505767 1.100982 5.338241 3.028487 6.949002 6.627343 7.361283 8.059075 8.727724 9.328080 9.620530 3.834746 4.490189 5.874421 3.056046 4.827189 4.822744 2.367120 2.959520 5.663473 6.480470 0.000000 5.524449 6.330314 7.085411 4.249873 2.789828 2.194029 3.503980 4.996560 5.056160 2.816947 4.764700 4.370265 1.106869 4.713227 3.984084 2.176875 3.499905 5.401296 4.682650 6.242925 5.935145 3.160699 2.560917 3.705128 5.239662 5.289916 6.076737 2.726011 2.611245 5.069143 5.646669 4.949500 0.000000 5.917580 6.523282 6.440543 4.306505 2.859790 2.175594 2.719891 5.113923 4.611308 3.553336 4.174399 4.922723 1.109630 5.191358 3.174996 2.188143 2.946509 4.487541 4.158901 5.373254 5.230479 2.664960 3.078084 2.452185 5.028745 4.555688 5.709669 3.930672 3.307276 4.784447 4.794366 5.758838 1.782010 0.000000 6.029507 3.888371 7.900885 2.213533 3.002794 2.961620 3.352998 3.515019 2.733284 3.721957 2.746699 3.992851 4.388968 1.102511 4.239169 4.957033 4.946029 4.958785 6.099446 6.116488 6.611116 3.945952 2.326041 4.246957 4.351709 3.799723 2.931004 3.536006 4.758649 2.167876 3.729253 4.038780 4.699703 5.133880 0.000000 4.743431 3.199448 9.190917 2.224745 2.819579 3.374872 4.340109 2.835455 3.520187 2.725064 4.053519 2.725648 4.558989 1.105078 5.423962 5.443841 5.889991 6.397613 7.145214 7.574593 7.898766 3.848182 2.854786 5.024723 3.880666 4.368942 3.805843 2.355216 3.803780 3.795425 5.106993 2.451829 4.464769 5.301857 1.778799 0.000000 5.345136 2.464313 9.593715 2.178428 3.540565 4.181569 4.577983 2.736383 2.867090 3.928037 3.682271 3.467272 5.629062 1.103221 5.738385 6.484531 6.563275 6.398507 7.787164 7.653166 8.272152 4.324067 3.817303 5.213425 3.701880 3.795326 2.623876 3.933198 5.017562 3.375604 4.520619 3.298672 5.799622 6.217114 1.787805 1.780440 0.000000 7.687404 7.657363 5.175414 5.306233 4.248863 2.888052 3.630257 6.506590 5.762236 4.715606 4.865197 6.170075 2.171073 5.304927 3.194327 1.110184 2.153745 4.394845 2.895940 4.815830 4.196798 4.817625 2.607989 4.262467 6.902610 6.259552 6.649575 4.318926 4.871865 4.778022 5.623016 6.564880 2.418604 3.083890 4.774531 5.186912 6.372596 0.000000 7.994732 8.432715 4.949290 6.053933 4.750940 3.491133 3.944291 7.121973 6.341304 5.284026 5.443968 6.800123 2.188863 6.451100 3.394233 1.106822 2.164908 4.546190 2.695281 4.835701 4.068854 4.935533 3.750251 4.141653 7.259282 6.553921 7.349209 5.175827 5.121857 5.667088 6.014884 7.405335 2.580477 2.464001 6.046387 6.426461 7.534362 1.770534 0.000000 3.311864 0.990905 11.973709 3.351722 4.377980 5.785036 6.251303 2.010418 4.076387 4.219614 5.573842 2.783884 6.939014 3.810479 7.748887 8.266636 8.592587 8.531048 9.972589 9.922351 10.573395 4.515710 5.987638 6.300642 2.339281 4.137683 3.932786 4.803890 4.901254 5.899016 6.208327 2.828302 6.916126 7.097562 4.859633 4.016211 3.413584 8.433579 9.120565 0.000000 9.022253 7.332720 4.628332 5.188730 5.195942 4.247733 2.777839 6.577092 4.109160 6.702742 2.657182 7.437697 4.978728 5.606154 2.178709 4.758013 3.436962 1.094471 3.893324 2.153287 3.414619 5.237319 4.471013 3.128071 6.594944 4.375323 4.521077 6.978656 7.226943 2.812220 2.062976 8.074888 6.040466 5.067307 4.911873 6.443679 6.145587 5.289604 5.502440 8.184494 0.000000 10.143261 9.884941 2.589039 7.392055 6.438091 4.936556 4.765190 8.729775 7.304061 7.277699 5.994256 8.694682 4.208553 7.552975 3.459190 2.718564 2.184311 3.894498 1.095613 3.426161 2.158333 6.697945 4.911424 5.173462 8.924045 7.647777 8.139870 7.091120 7.355490 5.955436 6.281674 9.229327 4.853632 4.539171 6.826029 7.716587 8.535750 2.914934 2.526795 10.700384 4.988650 0.000000 11.202973 9.710608 2.754167 7.454984 7.243406 5.996812 4.753711 8.905767 6.531713 8.645905 5.014846 9.595462 6.279892 7.687300 3.466177 5.465131 3.938644 2.180549 3.442969 1.097860 2.188990 7.333983 6.063600 5.105065 8.963499 6.818444 6.944808 8.758522 9.066361 4.929708 4.536800 10.192927 7.321013 6.400040 6.830513 8.388673 8.292169 5.890447 5.912001 10.588165 2.477437 4.336522 0.000000 12.567862 11.497242 0.989139 9.092061 8.591922 7.152033 6.250788 10.562899 8.434384 9.806022 6.896313 10.984546 6.986495 9.223932 4.733264 5.755700 4.437262 3.938663 3.241127 2.541868 1.986605 8.745585 7.123371 6.618703 10.675854 8.752338 8.979840 9.758572 10.084923 6.746324 6.644404 11.546977 7.892787 7.158663 8.318955 9.722368 9.966948 6.032896 5.851905 12.381913 4.645505 3.560068 2.393371 0.000000 0.6733975 0.0993669 0.0907417 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= 250 250 251 251 251 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14706 NPrTT= 73266 LenC2= 13199 LenP2D= 42491. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 257 RedAO= T EigKep= 4.20D-04 NBF= 257 NBsUse= 257 1.00D-06 EigRej= -1.00D+00 NBFU= 257 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= 249 249 249 250 250 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -861.984263415496 -862.089574323316 -0.105310907820 -862.384060902015 -0.294486578699 -862.394473856748 -0.010412954733 -862.401175513156 -0.006701656408 -862.402526966840 -0.001351453684 -862.402576122680 -0.000049155840 -862.402581381726 -0.000005259046 -862.402581642213 -0.000000260487 -862.402581695492 -0.000000053279 -862.402581700243 -0.000000004751 -862.402581701055 -0.000000000812 -862.402581701135 -0.000000000080 -862.402581701151 -0.000000000016 -862.402581701 14 8.502836894563e+02 -5.416520605790e+03 1.996846813439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=558384291. IVT= 220383 IEndB= 220383 NGot= 4160749568 MDV= 3610951905 LenX= 3610951905 LenY= 3610885415 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= 33153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.40220580e-01 -4.45821216e-01 -9.93599746e-03 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 35 8 8 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 -0.022049295 0.013869847 -0.019464804 -0.004172974 -0.025303675 0.018103019 0.028017553 0.018363345 0.008658923 0.000761316 -0.011109282 -0.000503245 0.006955781 0.001114879 0.005974137 -0.001766124 0.001317774 -0.011452453 -0.002446858 -0.002420752 0.005896297 0.008087458 0.002867179 0.004652880 0.000612978 -0.000905180 -0.001111092 0.006820386 0.006235247 0.003780568 0.002275130 0.000685372 0.000378936 0.015113569 0.006828683 0.004005313 0.001306537 -0.000920349 0.002446507 -0.001363282 0.002388863 -0.001116818 -0.008356204 -0.003948561 -0.002001317 -0.000822889 0.003115443 -0.002337140 0.004540817 0.001388468 0.003134844 -0.000238457 -0.002723904 0.000085015 -0.002122408 0.009620597 0.001457708 -0.008267930 -0.015500214 -0.006071140 -0.015924342 0.000859899 -0.001230710 -0.000214372 -0.003465975 -0.007231881 0.000894048 -0.002652615 0.007569491 -0.006057809 0.003598202 -0.007925798 0.004681670 0.006793234 -0.010244125 -0.002680832 0.002298352 -0.007806877 -0.001977470 -0.005977269 0.002230383 0.000607442 0.001925132 0.007157911 -0.003094446 0.004250364 -0.001298665 0.002427439 -0.001041263 0.006639383 0.004867997 -0.004090687 -0.003746088 -0.003281063 -0.004557635 0.002794401 -0.004992681 0.004766419 0.002578784 -0.001026361 -0.000312807 -0.007489473 0.007144725 0.000880121 0.000080096 -0.003948303 0.004335855 0.003484007 -0.004057267 -0.003479851 -0.001591735 0.000067348 0.003445899 0.007196928 0.005334605 0.005321797 0.000331551 -0.017611701 -0.000504161 -0.003423405 -0.004682769 -0.004656104 -0.000829988 0.002983202 0.004261376 0.001079005 0.005892023 -0.006163544 -0.001233255 0.011763813 -0.010798521 -0.001606078 0.028017553 0.007198474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -862.418956491538 -862.418985396672 -0.000028905135 -862.418984890135 0.000000506537 -862.418985674399 -0.000000784264 -862.418985684612 -0.000000010213 -862.418985687234 -0.000000002622 -862.418985687580 -0.000000000346 -862.418985687579 0.000000000001 -862.418985687634 -0.000000000055 -862.418985688 9 8.491217347245e+02 -5.375479721708e+03 1.977016957063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=558384291. IVT= 220383 IEndB= 220383 NGot= 4160749568 MDV= 3610951905 LenX= 3610951905 LenY= 3610885415 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= 33153 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 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 -18.789612 -18.767667 -9.963197 -9.960166 -9.959673 -9.916270 -9.911947 -9.909218 -9.907509 -9.905937 -9.905323 -9.905212 -9.902802 -9.902730 -9.899130 -9.895454 -9.895222 -9.894937 -9.894249 -9.881078 -0.966234 -0.938503 -0.799645 -0.782140 -0.750532 -0.729799 -0.712718 -0.691289 -0.673156 -0.660292 -0.639792 -0.625290 -0.613522 -0.571494 -0.556496 -0.552759 -0.528325 -0.515568 -0.507099 -0.484372 -0.470749 -0.469561 -0.438336 -0.431310 -0.423819 -0.411850 -0.404512 -0.398910 -0.390578 -0.383501 -0.373634 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-0.01357 0.00824 -0.02355 0.04733 -0.01660 -0.00748 0.01886 -0.00552 0.02061 0.00249 0.00033 0.00816 -0.00598 -0.05777 -0.00748 0.01809 0.01184 -0.02147 -0.00174 -0.00758 0.00007 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.21323 0.76641 1.16702 1.27494 1.21128 0.39113 0.49737 0.43348 0.03310 0.03436 0.02950 1.13233 0.85944 0.94445 0.91515 1.00327 1.18179 1.25869 0.23280 0.44756 0.46502 1.13231 0.85944 0.94850 0.89901 1.00003 1.14608 1.30701 0.25968 0.36044 0.52530 1.17437 0.81387 0.72047 0.51945 0.84308 0.86911 0.86080 -0.06236 -0.02534 -0.09215 1.17432 0.81393 0.71527 0.62387 0.87229 0.84678 0.89848 0.04388 0.02763 0.12447 1.17430 0.81397 0.71788 0.60218 0.86252 0.86448 0.89756 0.03968 0.01434 0.13108 1.17431 0.81395 0.71883 0.60388 0.85922 0.86672 0.89431 0.01776 0.08463 0.13062 1.17447 0.81386 0.73800 0.59525 0.83478 0.78386 0.91737 0.06994 0.02167 0.20192 1.17429 0.81411 0.72012 0.66778 0.85925 0.90143 0.89776 0.10324 0.18589 0.19581 1.17428 0.81412 0.72142 0.65328 0.83070 0.90642 0.92704 0.06382 0.18559 0.24950 1.17429 0.81415 0.71974 0.64735 0.86451 0.87469 0.91773 0.10952 0.13684 0.23065 1.17460 0.81385 0.72526 0.79801 0.81247 0.84511 0.84881 0.16082 0.12605 0.24843 1.17427 0.81415 0.71813 0.67042 0.87189 0.88580 0.90819 0.09291 0.15194 0.21935 1.17421 0.81424 0.71936 0.73432 0.93225 0.92681 0.86000 0.24503 0.26194 0.14775 1.17435 0.81378 0.74522 0.47687 0.89659 0.90085 0.79415 -0.06070 -0.15261 0.15948 1.17424 0.81414 0.72090 0.66773 0.87736 0.88794 0.91372 0.13717 0.17678 0.20863 1.17440 0.81381 0.75202 0.44108 0.91480 0.89383 0.76789 -0.14584 -0.09478 0.18170 1.17436 0.81399 0.74987 0.55595 0.91521 0.92947 0.77502 0.00824 0.16854 0.25352 1.17429 0.81400 0.74345 0.57534 0.91982 0.91533 0.80996 0.11689 0.21157 0.25664 1.17431 0.81411 0.74051 0.55352 0.92230 0.89768 0.81948 0.15298 0.09873 0.27296 1.17446 0.81399 0.77427 0.32505 0.75829 0.95412 0.81567 -0.01537 -0.06733 0.17951 0.51557 0.24993 0.51666 0.23492 0.51205 0.28137 0.51360 0.24393 0.51363 0.28949 0.51333 0.25703 0.51294 0.24244 0.51197 0.22979 0.51421 0.26060 0.51710 0.28816 0.51114 0.16868 0.51652 0.26181 0.51375 0.26784 0.51383 0.26142 0.51383 0.27084 0.50734 0.22912 0.51141 0.26471 0.51332 0.25752 0.48528 0.15876 0.51873 0.25875 0.51238 0.23190 0.51387 0.26766 0.48564 0.16164 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 Br O O 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 -0.051811 -0.440499 -0.437807 0.378698 -0.140916 -0.117985 -0.164225 -0.151131 -0.519685 -0.526162 -0.489465 -0.553422 -0.507047 -0.815912 0.252005 -0.578611 0.301094 -0.344179 -0.537309 -0.446578 0.287327 0.234500 0.248423 0.206585 0.242476 0.196882 0.229636 0.244621 0.258239 0.225196 0.194742 0.320178 0.221672 0.218407 0.224744 0.215329 0.263545 0.223884 0.229155 0.355965 0.222525 0.255715 0.218474 0.352726 0.00000 5.27861483e-01 -5.47596046e-01 -8.83856390e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3417 -1.3919 -0.2247 1.9462 -144.5462 -133.3100 -136.5879 -6.6133 -2.9668 5.3150 -6.3982 4.8380 1.5602 -6.6133 -2.9668 5.3150 281.2151 -44.4061 19.0471 107.3628 -130.1983 -7.8682 48.5634 -12.5735 3.8028 -9.7099 -9863.2143 -1725.3998 -532.6990 -2.0093 -212.6837 274.0540 39.9039 -112.5867 29.2255 -1985.9434 -1836.5011 -376.3049 91.7370 -35.6591 88.4422 0 -862.4189857 4.809E-9 4.798E-5 -4.7568693,3.5969343,1.1599349,-4.9168336,-2.2057365,3.9515693 C01 [X(C18H23Br1O2)] 0.5278615 -0.547596 -0.0883856 @ 0.000031790 0.000013848 0.000044258 0.000047058 -0.000052784 0.000061407 -0.000104289 0.000048345 0.000027881 0.000064840 0.000074949 -0.000003185 0.000049418 -0.000122076 0.000127914 0.000054144 0.000044666 -0.000113784 -0.000020080 -0.000014603 0.000025996 -0.000068614 -0.000107377 -0.000040150 -0.000041505 0.000024241 -0.000029595 0.000037542 0.000068546 -0.000049308 0.000045074 0.000001990 0.000009109 -0.000087393 0.000188995 -0.000110613 -0.000041897 0.000002000 0.000034519 0.000011886 -0.000006770 0.000044726 -0.000042408 0.000025182 0.000015718 0.000037453 -0.000014654 -0.000003479 0.000023714 -0.000050165 0.000011721 0.000074058 0.000025842 -0.000000441 -0.000015059 -0.000002690 0.000002729 -0.000132266 -0.000071617 -0.000023676 0.000137388 -0.000004144 0.000010766 -0.000018085 -0.000007070 -0.000067179 -0.000005310 -0.000019922 0.000049797 -0.000010987 0.000032343 -0.000042429 -0.000005704 0.000068237 -0.000018905 0.000000344 0.000030444 -0.000037796 -0.000015051 -0.000009300 -0.000011244 0.000006448 -0.000013938 0.000059757 -0.000002363 -0.000014016 0.000020752 -0.000023345 0.000006342 0.000043996 0.000007072 -0.000009808 -0.000020376 -0.000016207 -0.000078942 0.000025924 -0.000011051 0.000008566 0.000031123 0.000012508 -0.000004068 -0.000013224 0.000074852 -0.000004711 -0.000047891 -0.000030313 -0.000022463 -0.000026332 -0.000032671 0.000006629 -0.000017359 -0.000022256 -0.000006817 0.000047889 0.000027503 0.000023373 0.000043662 -0.000047661 0.000020050 -0.000067010 -0.000018322 -0.000012423 -0.000003156 -0.000002737 0.000005319 0.000018718 0.000033784 -0.000010369 -0.000002305 0.000038698 -0.000059177 -0.000008927 328.09539999999976 AuxInfo=1/0/N:14,16,20,13,18,11,9,19,10,17,21,15,7,6,5,12,8,4,1,3,2/CRV:3.3,5.3,8.3,10.3,11.3,12.3/rA:44BrOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s5;s7s9;s1s8s10;s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s16;s16;s2;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000066401 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H23BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.09539999999976 0 1 AuxInfo=1/0/N:14,16,20,13,18,11,9,19,10,17,21,15,7,6,5,12,8,4,1,3,2/CRV:3.3,5.3,8.3,10.3,11.3,12.3/rA:44BrOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s5;s7s9;s1s8s10;s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s16;s16;s2;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3007.inp" -scrdir="/scratch/" chk=000066401-Freq.chk nprocshared=8 mem=31GB #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 000066401 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 79 16 16 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 78.9183361 15.9949146 15.9949146 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 3 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 (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| 0.000890 0.000166 0.125828 0.026057 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.288482e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1686.9220167215 257 591 257 77 77 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 44 44 44 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 0 328.09539999999976 AuxInfo=1/0/N:14,16,20,13,18,11,9,19,10,17,21,15,7,6,5,12,8,4,1,3,2/CRV:3.3,5.3,8.3,10.3,11.3,12.3/rA:44BrOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s5;s7s9;s1s8s10;s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s16;s16;s2;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.646873 0.000000 11.958052 11.099766 0.000000 4.242231 2.501665 8.644328 0.000000 4.035076 3.716367 8.019570 1.565471 0.000000 5.490257 5.017967 6.538771 2.575085 1.536471 0.000000 6.454473 5.447134 5.797483 3.007488 2.509626 1.562723 0.000000 2.975594 1.458372 10.098426 1.554624 2.372663 3.802278 4.360216 0.000000 5.404437 3.254281 8.129521 1.545903 2.523027 3.025351 2.595385 2.614778 0.000000 3.032502 3.761888 9.148578 2.465757 1.554741 2.676266 3.980876 2.501132 3.830099 0.000000 6.579027 4.702663 6.616987 2.559957 2.943461 2.587801 1.557935 3.960927 1.553543 4.434959 0.000000 2.053450 2.520944 10.400377 2.430833 2.441913 3.866376 4.897073 1.555173 3.843581 1.555955 4.905490 0.000000 5.945637 6.277760 6.233085 3.967129 2.576713 1.543463 2.531430 4.941749 4.455069 3.193997 3.932494 4.660587 0.000000 5.040987 2.862813 8.777913 1.552281 2.614837 3.135157 3.725752 2.538708 2.546138 3.080197 3.133419 3.022096 4.550150 0.000000 7.878697 6.910144 4.260533 4.449931 3.890206 2.562766 1.538114 5.864553 3.979217 5.223728 2.597523 6.301475 2.924271 4.880901 0.000000 7.452463 7.523860 4.921350 5.101515 3.920866 2.531731 3.032648 6.275907 5.385188 4.594714 4.463339 6.060020 1.541238 5.411857 2.586227 0.000000 8.273066 7.777397 3.714459 5.275904 4.400745 2.903922 2.583905 6.630929 5.131983 5.452067 3.877203 6.758782 2.564597 5.590167 1.429401 1.527681 0.000000 9.024400 7.669166 3.747283 5.338550 5.066583 3.871908 2.573795 6.776428 4.520859 6.490493 3.001643 7.426948 4.336140 5.704260 1.418037 3.862101 2.439160 0.000000 9.670171 9.137039 2.403125 6.637930 5.812687 4.306631 3.877907 8.026228 6.395594 6.829986 5.021107 8.157921 3.851946 6.849972 2.461925 2.522514 1.413605 2.799040 0.000000 10.324232 9.048330 2.481247 6.693733 6.339162 5.020933 3.883900 8.151272 5.922692 7.690717 4.390006 8.724260 5.213556 6.948982 2.477345 4.367295 2.840829 1.410422 2.442927 0.000000 10.608541 9.706462 1.409207 7.250740 6.647637 5.189348 4.390070 8.699151 6.733220 7.830725 5.233992 9.041219 5.010190 7.447409 2.852913 3.833275 2.455935 2.432814 1.408609 1.413537 0.000000 3.938138 4.002292 8.202455 2.161512 1.114687 2.139497 2.647430 2.583463 2.655102 2.156536 3.169962 2.833119 2.833180 3.533476 4.067386 4.254278 4.651097 5.173254 6.045845 6.463403 6.828208 0.000000 5.934492 5.143566 6.503930 2.788770 2.170394 1.111142 2.191878 4.122657 3.385809 2.983852 2.854124 4.104944 2.160942 2.745573 2.842277 2.687566 3.051185 4.056508 4.333550 5.101846 5.208649 3.063900 0.000000 6.270061 5.612960 6.184974 3.347219 2.683355 2.146530 1.116055 4.427187 2.816656 4.139531 2.155462 5.002908 2.732887 4.413248 2.148924 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3.913438 4.848193 5.136182 0.000000 2.925594 4.597339 9.376488 3.409552 2.222751 3.158523 4.453072 3.281689 4.620524 1.101644 5.153961 2.221257 3.177251 4.170597 5.606548 4.641558 5.667242 6.932900 7.009248 8.073493 8.099511 2.395904 3.652334 4.406818 3.454567 4.657828 5.514538 1.778450 0.000000 7.107891 4.950708 6.487080 2.902095 3.454251 2.922732 2.188685 4.398396 2.201524 4.790834 1.107421 5.256692 4.308138 2.886698 2.815404 4.610630 3.978138 3.094625 5.004198 4.344648 5.160641 3.959459 2.751583 3.076399 4.796230 3.102641 2.492871 4.926933 5.627603 0.000000 7.378940 5.387836 6.507651 3.496448 3.906542 3.537865 2.195509 4.748001 2.165225 5.432916 1.106250 5.834138 4.719200 4.129636 2.854867 5.115564 4.269301 2.762863 5.233204 4.107638 5.176686 3.911157 3.880900 2.465932 4.738704 2.445955 2.519397 5.875854 6.082621 1.769661 0.000000 2.522134 2.595185 10.956565 2.985805 3.243245 4.505032 5.612307 2.198854 4.465617 2.234944 5.505767 1.100982 5.338241 3.028487 6.949002 6.627342 7.361283 8.059075 8.727724 9.328080 9.620530 3.834745 4.490190 5.874420 3.056045 4.827189 4.822744 2.367120 2.959519 5.663473 6.480470 0.000000 5.524449 6.330314 7.085411 4.249872 2.789827 2.194028 3.503980 4.996559 5.056159 2.816946 4.764700 4.370264 1.106869 4.713227 3.984084 2.176876 3.499904 5.401296 4.682651 6.242925 5.935146 3.160699 2.560916 3.705127 5.239662 5.289916 6.076737 2.726010 2.611245 5.069143 5.646669 4.949499 0.000000 5.917580 6.523282 6.440543 4.306504 2.859790 2.175594 2.719890 5.113922 4.611307 3.553336 4.174399 4.922723 1.109629 5.191357 3.174996 2.188143 2.946509 4.487541 4.158901 5.373254 5.230480 2.664960 3.078083 2.452184 5.028745 4.555688 5.709668 3.930671 3.307276 4.784446 4.794366 5.758837 1.782010 0.000000 6.029508 3.888371 7.900885 2.213532 3.002794 2.961620 3.352998 3.515018 2.733283 3.721958 2.746699 3.992851 4.388969 1.102511 4.239169 4.957033 4.946030 4.958785 6.099447 6.116488 6.611117 3.945952 2.326042 4.246956 4.351708 3.799722 2.931003 3.536006 4.758649 2.167875 3.729253 4.038780 4.699703 5.133879 0.000000 4.743431 3.199447 9.190917 2.224745 2.819579 3.374872 4.340109 2.835454 3.520187 2.725064 4.053519 2.725648 4.558990 1.105078 5.423962 5.443841 5.889991 6.397613 7.145215 7.574593 7.898767 3.848181 2.854786 5.024722 3.880665 4.368941 3.805843 2.355216 3.803779 3.795425 5.106994 2.451829 4.464769 5.301857 1.778799 0.000000 5.345136 2.464313 9.593715 2.178427 3.540564 4.181568 4.577982 2.736383 2.867090 3.928037 3.682271 3.467272 5.629063 1.103220 5.738385 6.484531 6.563274 6.398507 7.787164 7.653166 8.272152 4.324067 3.817303 5.213424 3.701880 3.795325 2.623876 3.933198 5.017561 3.375604 4.520619 3.298672 5.799621 6.217114 1.787804 1.780440 0.000000 7.687404 7.657364 5.175414 5.306233 4.248864 2.888052 3.630257 6.506590 5.762235 4.715606 4.865197 6.170075 2.171073 5.304927 3.194327 1.110184 2.153745 4.394845 2.895940 4.815830 4.196799 4.817625 2.607989 4.262466 6.902610 6.259553 6.649575 4.318926 4.871866 4.778023 5.623017 6.564880 2.418604 3.083890 4.774532 5.186912 6.372597 0.000000 7.994732 8.432716 4.949290 6.053932 4.750941 3.491134 3.944291 7.121972 6.341304 5.284026 5.443969 6.800124 2.188862 6.451100 3.394234 1.106822 2.164908 4.546190 2.695281 4.835701 4.068855 4.935533 3.750251 4.141653 7.259282 6.553922 7.349209 5.175827 5.121858 5.667089 6.014884 7.405335 2.580477 2.464001 6.046387 6.426461 7.534362 1.770534 0.000000 3.311864 0.990905 11.973709 3.351722 4.377979 5.785035 6.251303 2.010418 4.076387 4.219614 5.573842 2.783883 6.939014 3.810478 7.748887 8.266635 8.592587 8.531047 9.972589 9.922351 10.573395 4.515709 5.987638 6.300642 2.339280 4.137683 3.932786 4.803889 4.901254 5.899016 6.208327 2.828302 6.916125 7.097561 4.859632 4.016210 3.413583 8.433579 9.120565 0.000000 9.022254 7.332721 4.628332 5.188731 5.195943 4.247734 2.777839 6.577092 4.109160 6.702743 2.657183 7.437698 4.978728 5.606154 2.178709 4.758013 3.436963 1.094471 3.893325 2.153287 3.414619 5.237320 4.471013 3.128071 6.594944 4.375323 4.521077 6.978656 7.226944 2.812221 2.062976 8.074888 6.040466 5.067307 4.911873 6.443679 6.145588 5.289605 5.502441 8.184494 0.000000 10.143261 9.884942 2.589038 7.392055 6.438092 4.936557 4.765191 8.729775 7.304061 7.277700 5.994256 8.694683 4.208553 7.552976 3.459191 2.718565 2.184311 3.894499 1.095613 3.426161 2.158334 6.697945 4.911425 5.173462 8.924045 7.647778 8.139870 7.091121 7.355491 5.955436 6.281675 9.229327 4.853632 4.539172 6.826030 7.716588 8.535751 2.914934 2.526796 10.700384 4.988650 0.000000 11.202973 9.710609 2.754167 7.454984 7.243407 5.996812 4.753711 8.905766 6.531712 8.645905 5.014847 9.595463 6.279892 7.687300 3.466176 5.465131 3.938644 2.180549 3.442969 1.097860 2.188990 7.333983 6.063599 5.105065 8.963500 6.818444 6.944808 8.758522 9.066362 4.929708 4.536800 10.192927 7.321013 6.400041 6.830513 8.388673 8.292169 5.890447 5.912002 10.588165 2.477436 4.336522 0.000000 12.567862 11.497243 0.989138 9.092061 8.591922 7.152033 6.250788 10.562899 8.434384 9.806022 6.896313 10.984546 6.986495 9.223932 4.733264 5.755700 4.437262 3.938663 3.241127 2.541867 1.986604 8.745585 7.123370 6.618703 10.675854 8.752338 8.979840 9.758572 10.084924 6.746324 6.644404 11.546977 7.892787 7.158663 8.318956 9.722368 9.966948 6.032895 5.851905 12.381913 4.645505 3.560068 2.393371 0.000000 C18H23BrO2 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 0 328.09539999999976 AuxInfo=1/0/N:14,16,20,13,18,11,9,19,10,17,21,15,7,6,5,12,8,4,1,3,2/CRV:3.3,5.3,8.3,10.3,11.3,12.3/rA:44BrOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s5;s7s9;s1s8s10;s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s16;s16;s2;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6733975 0.0993669 0.0907417 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= 14706 NPrTT= 73266 LenC2= 13199 LenP2D= 42491. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 257 RedAO= T EigKep= 4.20D-04 NBF= 257 NBsUse= 257 1.00D-06 EigRej= -1.00D+00 NBFU= 257 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= 248 249 249 249 250 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -862.029700146303 -862.118356735330 -0.088656589026 -862.397598140328 -0.279241404998 -862.410125922433 -0.012527782105 -862.417334175868 -0.007208253435 -862.418843533053 -0.001509357185 -862.418900849839 -0.000057316786 -862.418907291732 -0.000006441893 -862.418907658243 -0.000000366511 -862.418907731832 -0.000000073589 -862.418907739068 -0.000000007236 -862.418907740080 -0.000000001012 -862.418907740235 -0.000000000156 -862.418907740225 0.000000000010 -862.418907740 14 8.491220491883e+02 -5.375479558856e+03 1.977016585206e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=558384719. IVT= 220811 IEndB= 220811 NGot= 4160749568 MDV= 3610951477 LenX= 3610951477 LenY= 3610884987 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= 33153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 4160748867 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=558176964. 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= 33153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 133 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 3.73D+02 1.03D+01. AX will form 133 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.02D+02 2.97D+00. 132 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 3.55D-01 4.48D-02. 132 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.40D-04 1.03D-03. 72 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.50D-08 6.23D-06. 3 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 1.24D-12 1.22D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 9.90D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 606 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.055 -9.455 196.147 -8.581 -9.119 140.288 437.338 -18.640 359.246 -26.997 -24.826 262.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3662.800S 2017-05-30T22:50:55.000+02:00 -18.78961 -18.76768 -9.96320 -9.96017 -9.95968 -9.91626 -9.91196 -9.90922 -9.90750 -9.90593 -9.90534 -9.90522 -9.90281 -9.90271 -9.89913 -9.89546 -9.89522 -9.89493 -9.89425 -9.88108 -0.96624 -0.93851 -0.79964 -0.78214 -0.75053 -0.72980 -0.71272 -0.69129 -0.67316 -0.66029 -0.63980 -0.62529 -0.61353 -0.57149 -0.55650 -0.55276 -0.52832 -0.51557 -0.50710 -0.48437 -0.47075 -0.46956 -0.43833 -0.43131 -0.42382 -0.41185 -0.40452 -0.39891 -0.39058 -0.38350 -0.37364 -0.37165 -0.36479 -0.35898 -0.35299 -0.34438 -0.33832 -0.33264 -0.33195 -0.31971 -0.31821 -0.31371 -0.31141 -0.30531 -0.29324 -0.29064 -0.28549 -0.27939 -0.27630 -0.26898 -0.26186 -0.24830 -0.24293 -0.24075 -0.22557 -0.21655 -0.18920 -0.05881 -0.03729 -0.02122 0.01678 0.02890 0.03389 0.05184 0.06635 0.07675 0.08178 0.08494 0.08903 0.09375 0.09872 0.10324 0.10963 0.11661 0.12380 0.12588 0.12903 0.13287 0.13927 0.14160 0.14699 0.14827 0.15656 0.16298 0.16726 0.17040 0.17623 0.18058 0.18826 0.19008 0.19327 0.19762 0.20276 0.20817 0.21549 0.21668 0.22498 0.22825 0.23595 0.23717 0.24500 0.25342 0.26023 0.26777 0.27132 0.28180 0.28647 0.28915 0.29739 0.30507 0.31232 0.31284 0.31559 0.32980 0.33791 0.34000 0.34659 0.35656 0.36252 0.36842 0.37460 0.37649 0.38441 0.39164 0.39397 0.39748 0.40675 0.41173 0.41465 0.41936 0.42081 0.42768 0.43523 0.43693 0.44149 0.45011 0.45714 0.46311 0.46716 0.46942 0.47509 0.49059 0.50328 0.51181 0.51468 0.52803 0.53089 0.54267 0.54549 0.55236 0.56907 0.57905 0.58742 0.59799 0.61914 0.62400 0.63101 0.64223 0.66521 0.68266 0.70434 0.71001 0.71977 0.73557 0.75349 0.76555 0.77991 0.80361 0.81031 0.84451 0.85848 0.86474 0.89114 0.90356 0.91589 0.92501 0.93467 0.95021 0.96024 0.97296 0.98393 0.99389 0.99663 1.02298 1.03394 1.04819 1.06106 1.06177 1.07379 1.09455 1.09749 1.10415 1.11771 1.12099 1.13474 1.15542 1.16945 1.19438 1.20726 1.23111 1.24023 1.25030 1.26249 1.27155 1.31186 1.33804 1.34417 1.37564 1.44013 1.44664 1.47287 1.53610 1.61691 1.64185 1.73352 1.79729 6.90242 22.32965 22.47103 22.53918 22.57470 22.58180 22.60724 22.61718 22.63094 22.64713 22.67193 22.68927 22.70115 22.70759 22.72299 22.73209 22.75272 22.76351 22.80736 41.52191 41.55687 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 Br O O 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 -0.051839 -0.440471 -0.437806 0.379428 -0.141384 -0.117479 -0.164355 -0.151282 -0.520182 -0.525940 -0.489210 -0.553573 -0.506975 -0.816023 0.251943 -0.578703 0.301011 -0.344171 -0.537350 -0.446513 0.287312 0.234539 0.248234 0.206561 0.242537 0.196989 0.229703 0.244606 0.258218 0.225129 0.194686 0.320226 0.221642 0.218381 0.224694 0.215315 0.263519 0.223919 0.229186 0.355970 0.222600 0.255717 0.218467 0.352724 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 Br O O C C C C C C C C C C C C C C C C C C -0.051839 -0.084501 -0.085082 0.379428 0.093155 0.130755 0.042206 0.091256 -0.093489 -0.023116 -0.069396 -0.233347 -0.066952 -0.112494 0.251943 -0.125598 0.301011 -0.121571 -0.281633 -0.228046 0.287312 0.00000 -5.75822973e-01 4.81697641e-01 -1.51719602e-01 2.95055209e+02 -9.45452507e+00 1.96147159e+02 -8.58057903e+00 -9.11870027e+00 1.40287753e+02 -16.3035 -0.0004 0.0002 0.0002 0.9253 7.7155 24.4964 49.1052 55.4692 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7598 48.9673 55.3541 88.2447 100.4134 135.6427 155.4059 164.2505 182.6798 206.7393 218.6885 230.5909 251.6346 264.1617 276.7185 309.2451 325.2438 333.4686 344.0839 353.4447 375.7285 401.3743 418.6926 440.5924 447.5885 458.7778 480.5845 507.2808 510.1358 550.2942 564.0709 581.0573 621.1646 624.8536 666.4279 707.5124 722.5264 750.8871 777.1636 807.7559 824.8982 846.3427 850.6459 885.3351 904.9698 914.0006 923.1531 929.6686 945.7447 962.3484 978.9739 995.1598 1008.4124 1018.8210 1026.9071 1048.1156 1057.4017 1074.4725 1095.1115 1102.1942 1121.4767 1134.0470 1137.7609 1148.2657 1156.5622 1169.2805 1177.1492 1179.4227 1181.2086 1198.2210 1210.1685 1221.5423 1236.4744 1244.6098 1253.0198 1258.5208 1263.5056 1277.8851 1281.9407 1288.3098 1302.5129 1308.7147 1319.9131 1328.3074 1334.2975 1337.2911 1343.6927 1354.2608 1372.1107 1382.7173 1385.0442 1403.1644 1442.1192 1458.5308 1459.7304 1463.7742 1469.8235 1471.5252 1481.7003 1487.1664 1495.4316 1586.7181 1631.5700 2898.9722 2922.5872 2959.3967 2960.0682 2961.0014 2965.7219 2971.6699 2986.7378 2993.4675 3002.2323 3021.8290 3033.8469 3034.4265 3044.1203 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