Gaussian 09 GINC-R2I4N10 GARCIAMM tpssh-Mn-25-VAC-sextet ES64L-G09RevE.01 6-Aug-2017 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 144 144 C1[X(C23H21MnN5)] C1[X(C23H21MnN5)] UTPSSh Gen FOpt #p opt utpssh/gen pseudo=read scrf=(SMD, solvent=h2o) 401.2176489999998 2 6 AuxInfo=1/0/N:25,37,7,16,23,34,5,14,22,36,4,13,21,32,3,12,46,43,20,33,2,11,49,31,41,29,30,42;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,24-1,25-1,26-1,27-1;/rA:50MnC3C3C3C3HC3HHHC3C3C3C3HC3HHHC3C3C3C3HC3HHHNNNC3C3C3HC3C3HHHNN4CHHCHHCH/rB:;;s2;s3;s3;s4s5;s4;s5;s7;;;s11;s12;s12;s13s14;s13;s14;s16;;;s20;s21;s21;s22s23;s22;s23;s25;s1s2s3;s1s11s12;s1s20s21;;;s32;s32;s33;s34s36;s34;s36;s37;s1s32s33;s1;s33s42;s43;s43;s20s42;s46;s46;s2s11s42;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/ichec/work/scratch/tmp/1417860/Gau-6561.inp" -scrdir="/ichec/work/scratch/tmp/1417860/" chk=tpssh-Mn-25-VAC-sextet.chk nprocshared=24 mem=50GB #p opt utpssh/gen pseudo=read scrf=(SMD, solvent=h2o) 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=1,74=-35,116=2/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=1,74=-35,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 tpssh-Mn-25-VAC-sextet 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 55 12 12 12 12 1 12 1 1 1 12 12 12 12 1 12 1 1 1 12 12 12 12 1 12 1 1 1 14 14 14 12 12 12 1 12 12 1 1 1 14 14 12 1 1 12 1 1 12 1 54.9380463 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 5 0 0 0 0 1 0 1 1 1 0 0 0 0 1 0 1 1 1 0 0 0 0 1 0 1 1 1 2 2 2 0 0 0 1 0 0 1 1 1 2 2 0 1 1 0 1 1 0 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 (Enter /ichec/packages/gaussian/09e01/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 R55 R56 R57 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 7 11 11 11 12 12 12 13 13 14 14 16 20 20 20 21 21 21 22 22 23 23 25 32 32 32 33 33 33 34 34 36 36 37 42 42 42 43 43 46 46 49 29 30 31 41 42 4 29 49 5 6 29 7 8 7 9 10 13 30 49 14 15 30 16 17 16 18 19 22 31 46 23 24 31 25 26 25 27 28 34 35 41 36 41 43 37 38 37 39 40 43 46 49 44 45 47 48 50 1.876 1.8722 1.846 1.8454 1.7015 1.39 1.3624 1.5584 1.4121 1.07 1.332 1.4064 1.07 1.4173 1.07 1.07 1.3906 1.352 1.5526 1.4116 1.07 1.3327 1.4058 1.07 1.4161 1.07 1.07 1.3934 1.3435 1.5737 1.4088 1.07 1.3329 1.4056 1.07 1.4132 1.07 1.07 1.4089 1.07 1.3328 1.3932 1.3499 1.5738 1.4135 1.07 1.4058 1.07 1.07 1.4876 1.4823 1.478 1.0701 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A100 A101 A102 A103 A104 29 29 29 30 30 31 31 41 4 4 29 5 5 6 2 2 7 3 3 7 4 4 5 13 13 30 14 14 15 11 11 16 12 12 16 13 13 14 22 22 31 23 23 24 20 20 25 21 21 25 22 22 23 1 1 2 1 1 11 1 1 20 34 34 35 36 36 41 32 32 37 33 33 37 34 34 36 1 1 32 1 1 1 43 43 46 33 33 33 42 42 44 20 20 20 42 42 47 2 2 2 11 11 42 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 37 37 37 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 46 46 46 46 46 46 49 49 49 49 49 49 30 41 42 31 42 41 42 42 29 49 49 6 29 29 7 8 8 7 9 9 5 10 10 30 49 49 15 30 30 16 17 17 16 18 18 14 19 19 31 46 46 24 31 31 25 26 26 25 27 27 23 28 28 2 3 3 11 12 12 20 21 21 35 41 41 41 43 43 37 38 38 37 39 39 36 40 40 32 33 33 43 46 49 46 49 49 42 44 45 44 45 45 42 47 48 47 48 48 11 42 50 42 50 50 87.5411 92.5613 88.2493 94.3413 90.9072 84.8038 98.9822 95.1232 121.9111 128.947 109.1248 120.9069 118.1887 120.9044 117.1623 121.4153 121.4224 120.1565 119.9241 119.9194 119.6388 120.1776 120.1835 122.0251 128.7717 109.17 120.8786 118.2476 120.8736 117.1862 121.4063 121.4072 120.0437 119.9778 119.9785 119.5113 120.2456 120.2431 121.0447 126.5611 112.3893 120.8787 118.2392 120.8814 117.6691 121.1635 121.1667 119.7554 120.1231 120.1213 119.4714 120.2618 120.2666 107.9 129.1553 122.942 108.2088 128.8204 122.9647 107.5992 128.7121 123.6842 120.8786 118.2287 120.8902 120.8684 126.1762 112.9252 119.7916 120.1057 120.1021 117.6686 121.1667 121.1623 119.5104 120.2454 120.2437 128.3308 108.1404 123.5073 107.5674 104.7586 101.7163 114.0622 110.4882 116.8752 106.8017 105.4753 114.8229 109.3029 111.018 109.1778 113.1945 87.8161 123.6678 90.4811 122.9947 88.0304 100.3251 103.3365 116.7272 106.3035 115.892 112.6865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A105 A106 A107 A108 29 30 29 30 1 1 1 1 31 41 31 41 30 29 30 29 -1 -1 -2 -2 181.8823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1024 187.2876 173.9643 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 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 30 30 41 41 42 42 2 2 3 3 29 29 31 31 42 42 11 11 12 12 30 30 41 41 42 42 29 29 31 31 42 42 29 29 29 30 30 30 31 31 31 41 41 41 29 29 49 49 4 4 49 49 4 4 4 29 29 29 6 6 29 29 5 5 6 6 2 2 8 8 3 3 9 9 30 30 49 49 13 13 49 49 13 13 13 30 30 30 15 15 30 30 14 14 15 15 11 11 17 17 12 12 18 18 31 31 46 46 22 22 46 46 22 22 22 31 31 31 24 24 31 31 23 23 24 24 20 20 26 26 21 21 27 27 35 35 41 41 34 34 35 35 41 41 43 43 36 36 43 43 36 36 36 41 41 41 32 32 38 38 33 33 39 39 1 1 1 46 46 46 49 49 49 1 1 1 43 43 43 49 49 49 1 1 1 43 43 43 46 46 46 1 1 1 1 1 1 29 29 29 29 1 1 1 1 1 1 30 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 36 36 36 36 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 29 29 29 29 29 29 31 31 31 31 30 30 30 30 30 30 41 41 41 41 31 31 31 31 31 31 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 4 4 4 4 29 29 29 29 49 49 49 49 49 49 5 5 5 5 29 29 29 29 7 7 7 7 7 7 7 7 13 13 13 13 30 30 30 30 49 49 49 49 49 49 14 14 14 14 30 30 30 30 16 16 16 16 16 16 16 16 22 22 22 22 31 31 31 31 46 46 46 46 46 46 23 23 23 23 31 31 31 31 25 25 25 25 25 25 25 25 34 34 34 34 41 41 41 41 36 36 36 36 41 41 41 41 43 43 43 43 43 43 37 37 37 37 37 37 37 37 43 43 43 43 43 43 43 43 43 46 46 46 46 46 46 46 46 46 49 49 49 49 49 49 49 49 49 2 3 2 3 2 3 20 21 20 21 11 12 11 12 11 12 32 33 32 33 20 21 20 21 20 21 32 33 32 33 32 33 43 46 49 43 46 49 43 46 49 43 46 49 7 8 7 8 1 3 1 3 11 42 50 11 42 50 7 9 7 9 1 2 1 2 5 10 5 10 4 10 4 10 16 17 16 17 1 12 1 12 2 42 50 2 42 50 16 18 16 18 1 11 1 11 14 19 14 19 13 19 13 19 25 26 25 26 1 21 1 21 42 47 48 42 47 48 25 27 25 27 1 20 1 20 23 28 23 28 22 28 22 28 37 38 37 38 1 33 1 33 37 39 37 39 1 32 1 32 42 44 45 42 44 45 36 40 36 40 34 40 34 40 33 44 45 33 44 45 33 44 45 20 47 48 20 47 48 20 47 48 2 11 50 2 11 50 2 11 50 -63.9401 116.6615 122.0956 -57.3028 27.0435 -152.3548 23.5209 -158.037 -156.7188 21.7233 66.1499 -114.7416 -121.1376 57.9708 -22.0585 157.0499 165.4408 -15.7299 -14.1324 164.6968 87.3548 -93.4078 -98.6358 80.6015 -4.2539 174.9834 99.7889 -81.8679 -73.1574 105.1857 -171.7407 6.6024 69.3345 -168.9523 -46.8081 156.8464 -81.4405 40.7038 -108.614 13.0992 135.2434 -23.0811 98.632 -139.2237 0.3079 -179.6634 178.632 -1.3393 -179.6722 -0.2281 1.7073 -178.8486 -104.498 145.8417 21.5667 73.9964 -35.664 -159.939 -179.9904 0.012 0.0397 -179.9579 179.3628 0.045 -0.6071 -179.9249 -0.2187 179.8028 179.7526 -0.2259 0.0524 -179.9691 -179.95 0.0285 0.9481 -179.2207 -176.7216 3.1096 177.3641 -1.808 -4.5592 176.2688 105.8827 -146.8052 -20.7433 -72.0258 35.2863 161.3482 -179.8575 0.0725 -0.0302 179.8998 -177.6972 1.2933 2.1301 -178.8794 0.2778 -179.8201 -179.5534 0.3487 -0.7291 179.3688 179.3409 -0.5612 2.9645 -177.3462 -176.1658 3.5235 174.6219 -4.663 -6.1337 174.5815 -164.0345 106.3779 20.204 16.7714 -72.8162 -158.9902 -179.5939 0.2507 0.0999 179.9445 -176.1109 3.0154 3.5829 -177.2908 0.0132 179.8616 -179.6761 0.1723 -1.5127 178.6389 178.6428 -1.2056 179.263 -0.4598 -0.1721 -179.8949 172.7594 -5.3522 -6.6756 175.2128 -5.1363 175.4242 172.7187 -6.7209 -170.2319 8.2094 11.648 -169.9107 153.4834 -90.2921 29.9475 -28.5156 87.7089 -152.0516 2.7563 -177.5184 -177.5209 2.2044 -0.142 -179.8673 179.2976 -0.4277 31.7859 -81.8599 157.646 -83.9361 162.4181 41.924 142.0091 28.3633 -92.1308 -18.4104 69.4199 157.3838 98.942 -173.2278 -85.2638 -130.0599 -42.2297 45.7343 55.0628 -50.0819 -178.0624 -58.9259 -164.0705 67.949 168.4392 63.2945 -64.686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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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= 17955 NPrTT= 95848 LenC2= 15613 LenP2D= 49171. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 546 RedAO= T EigKep= 7.34D-05 NBF= 546 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 546 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00334 0.00609 0.01036 0.01350 0.01437 0.01466 0.01543 0.01608 0.01712 0.01890 0.01906 0.01929 0.01939 0.01941 0.01953 0.01958 0.01968 0.01971 0.01987 0.01992 0.02027 0.02071 0.02094 0.02107 0.02113 0.02131 0.02163 0.02209 0.02214 0.02238 0.02244 0.02279 0.02298 0.02326 0.02354 0.02390 0.02562 0.03053 0.03092 0.03999 0.04268 0.04877 0.04989 0.05624 0.05713 0.05787 0.07334 0.07749 0.08262 0.09152 0.09242 0.09782 0.10328 0.10558 0.11668 0.12848 0.13545 0.14380 0.15845 0.15931 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16005 0.16008 0.16023 0.16151 0.17916 0.18360 0.19912 0.20463 0.21054 0.21906 0.21972 0.21999 0.22003 0.22038 0.22082 0.22383 0.22457 0.23361 0.23518 0.23732 0.23951 0.24508 0.25352 0.25926 0.26071 0.27852 0.31550 0.32302 0.37121 0.37211 0.37224 0.37227 0.37228 0.37229 0.37229 0.37230 0.37230 0.37231 0.37231 0.37231 0.37232 0.37233 0.37233 0.37234 0.37234 0.37234 0.37241 0.37538 0.38222 0.39694 0.40262 0.40411 0.41221 0.41313 0.41473 0.41535 0.41681 0.43724 0.44095 0.44132 0.44380 0.44631 0.45917 0.46126 0.46243 0.46509 0.48181 0.48738 0.50076 0.56855 0.57041 0.57090 0.57578 RFO step: Lambda=-2.15768607D-09. 1 2 0.00015892 0.00000001 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 R55 R56 R57 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 A100 A101 A102 A103 A104 A105 A106 A107 A108 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 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 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2.11606 2.04114 2.06596 2.09572 2.12146 2.07939 2.08964 2.11415 2.07819 2.10534 2.09963 2.15165 2.02261 2.07502 1.91351 1.91346 1.74733 1.94389 1.96763 1.96773 1.96118 1.87902 1.92156 1.89388 1.93630 1.86840 1.96129 1.87898 1.92149 1.89391 1.93632 1.86835 1.87269 1.89610 1.91536 1.89613 1.91536 1.96574 2.96474 2.96497 2.58495 3.69846 -0.92344 2.25363 1.66128 -1.44483 0.38633 -2.71979 0.34202 3.11964 -2.59822 0.17939 0.92373 -2.25379 -1.66122 1.44444 -0.38600 2.71967 -3.11870 -0.34132 -0.17917 2.59822 1.23166 -2.19059 -1.34684 1.51410 -0.01652 2.84442 2.19104 -1.23107 -1.51357 1.34750 -2.84410 0.01697 1.34419 -2.79993 -0.72782 2.79967 -1.34445 0.72765 -1.80288 0.33619 2.40830 -0.33678 1.80229 -2.40879 -0.00048 3.13550 3.10098 -0.04622 -3.11468 -0.00492 0.06418 -3.10924 -1.83490 2.40137 0.24528 1.26930 -0.77761 -2.93371 3.13517 -0.00296 -0.00511 3.13995 3.11214 0.00777 -0.02820 -3.13256 0.00314 3.13857 -3.13276 0.00267 -0.00050 -3.13591 3.13758 0.00217 0.00051 -3.13550 -3.10091 0.04626 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0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00003 -0.00006 0.00002 0.00002 -0.00002 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00003 0.00004 0.00002 -0.00003 -0.00000 -0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00003 -0.00001 -0.00000 0.00003 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00000 0.00000 -0.00008 -0.00003 -0.00006 -0.00007 0.00005 -0.00001 0.00011 -0.00007 0.00005 -0.00008 -0.00001 0.00005 0.00013 -0.00004 -0.00001 -0.00002 0.00002 -0.00005 -0.00002 -0.00021 -0.00017 -0.00011 -0.00006 -0.00002 0.00005 -0.00003 0.00004 -0.00002 0.00006 -0.00011 -0.00017 -0.00013 -0.00019 -0.00008 -0.00014 0.00005 0.00005 0.00003 0.00004 0.00004 0.00003 0.00006 0.00006 0.00004 0.00014 0.00014 0.00013 -0.00002 -0.00001 0.00000 0.00001 0.00012 0.00001 0.00010 -0.00001 -0.00011 -0.00008 -0.00008 -0.00009 -0.00006 -0.00006 0.00000 -0.00000 -0.00001 -0.00001 -0.00013 -0.00000 -0.00014 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00004 -0.00003 0.00003 0.00000 0.00006 0.00003 -0.00002 -0.00004 -0.00006 -0.00004 -0.00007 -0.00008 0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00002 -0.00005 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00003 0.00003 0.00008 0.00008 0.00002 -0.00005 -0.00002 -0.00010 0.00001 0.00005 0.00001 0.00005 0.00009 0.00005 0.00004 0.00004 -0.00000 -0.00000 -0.00004 0.00004 -0.00008 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00006 -0.00000 -0.00007 -0.00001 0.00000 0.00001 -0.00005 -0.00004 0.00005 -0.00000 0.00011 0.00005 0.00009 0.00011 0.00008 0.00004 0.00006 0.00003 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00015 -0.00015 -0.00015 -0.00019 -0.00020 -0.00019 -0.00011 -0.00011 -0.00011 -0.00009 -0.00013 -0.00010 -0.00005 -0.00009 -0.00006 -0.00012 -0.00015 -0.00013 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00006 0.00006 0.00007 4.37797 4.37811 4.36427 4.36469 4.44544 2.63433 2.55127 2.87934 2.63437 2.05138 2.54324 2.63994 2.04954 2.63800 2.04868 2.05054 2.63432 2.55127 2.87933 2.63437 2.05138 2.54324 2.63994 2.04954 2.63800 2.04868 2.05054 2.64007 2.55157 2.86072 2.63109 2.05180 2.54718 2.63657 2.05026 2.63958 2.04876 2.05081 2.63110 2.05181 2.54716 2.64006 2.55158 2.86070 2.63957 2.04876 2.63658 2.05026 2.05081 2.80381 2.80381 2.81755 2.06925 2.07095 2.06925 2.07095 2.07065 1.37490 1.58998 1.26622 1.58984 1.26626 1.39918 1.29517 1.29505 2.13562 2.14078 2.00615 2.11684 2.13838 2.02797 2.07029 2.09366 2.11922 2.06983 2.09384 2.11951 2.07959 2.09862 2.10495 2.13563 2.14078 2.00614 2.11683 2.13838 2.02797 2.07028 2.09367 2.11922 2.06984 2.09384 2.11951 2.07959 2.09862 2.10496 2.12470 2.11601 2.04119 2.11513 2.14299 2.02506 2.07939 2.08963 2.11416 2.06596 2.09571 2.12147 2.07819 2.09963 2.10534 1.97360 2.23643 2.07264 1.97357 2.23645 2.07263 2.02260 2.15164 2.07502 2.11512 2.14300 2.02507 2.12471 2.11605 2.04114 2.06596 2.09570 2.12148 2.07939 2.08964 2.11415 2.07819 2.10534 2.09962 2.15165 2.02260 2.07502 1.91353 1.91350 1.74735 1.94386 1.96763 1.96769 1.96119 1.87901 1.92155 1.89390 1.93631 1.86838 1.96126 1.87897 1.92151 1.89390 1.93631 1.86837 1.87271 1.89608 1.91537 1.89610 1.91537 1.96573 2.96474 2.96489 2.58493 3.69840 -0.92351 2.25368 1.66127 -1.44472 0.38626 -2.71973 0.34194 3.11963 -2.59817 0.17952 0.92369 -2.25380 -1.66124 1.44446 -0.38605 2.71966 -3.11892 -0.34148 -0.17928 2.59816 1.23163 -2.19054 -1.34688 1.51413 -0.01653 2.84448 2.19093 -1.23124 -1.51370 1.34731 -2.84418 0.01683 1.34424 -2.79988 -0.72779 2.79971 -1.34441 0.72768 -1.80282 0.33625 2.40834 -0.33663 1.80244 -2.40866 -0.00049 3.13550 3.10098 -0.04621 -3.11456 -0.00490 0.06428 -3.10925 -1.83501 2.40129 0.24520 1.26921 -0.77767 -2.93376 3.13517 -0.00297 -0.00511 3.13993 3.11201 0.00777 -0.02834 -3.13257 0.00314 3.13857 -3.13276 0.00267 -0.00050 -3.13590 3.13759 0.00218 0.00049 -3.13550 -3.10096 0.04623 3.11430 0.00491 -0.06456 3.10923 1.83521 -2.40110 -0.24500 -1.26898 0.77788 2.93398 -3.13518 0.00297 0.00512 -3.13992 -3.11171 -0.00778 0.02865 3.13258 -0.00314 -3.13857 3.13276 -0.00267 0.00049 3.13590 -3.13760 -0.00219 0.00679 -3.13364 -3.07873 0.06403 2.87763 0.00363 -0.31775 3.09144 -2.56045 1.63830 -0.39266 0.63464 -1.44979 2.80243 -3.12576 0.00599 0.01385 -3.13759 -2.86728 -0.01422 0.27243 3.12549 -0.00690 -3.14005 3.13351 0.00037 -0.00288 3.13024 -3.13448 -0.00136 3.12577 -0.00597 -0.01384 3.13761 2.86731 0.01425 -0.27239 -3.12546 -0.00675 3.13366 3.07887 -0.06390 -2.87769 -0.00369 0.31758 -3.09160 2.56017 -1.63860 0.39241 -0.63483 1.44959 -2.80258 0.00285 -3.13025 3.13444 0.00134 0.00690 3.14004 -3.13349 -0.00036 0.60214 -1.47356 2.76170 -1.51878 2.68870 0.64077 2.53236 0.45665 -1.59127 -0.60168 1.47402 -2.76125 1.51926 -2.68822 -0.64031 -2.53191 -0.45621 1.59171 1.01594 -1.01596 3.14158 -1.01592 -3.04782 1.10972 3.04779 1.01590 -1.10975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.001104 0.000159 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.396139e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 7 11 11 11 12 12 12 13 13 14 14 16 20 20 20 21 21 21 22 22 23 23 25 32 32 32 33 33 33 34 34 36 36 37 42 42 42 43 43 46 46 49 29 30 31 41 42 4 29 49 5 6 29 7 8 7 9 10 13 30 49 14 15 30 16 17 16 18 19 22 31 46 23 24 31 25 26 25 27 28 34 35 41 36 41 43 37 38 37 39 40 43 46 49 44 45 47 48 50 2.3167 2.3169 2.3094 2.3098 2.3525 1.394 1.3501 1.5237 1.394 1.0855 1.3458 1.397 1.0846 1.396 1.0841 1.0851 1.394 1.3501 1.5237 1.394 1.0855 1.3458 1.397 1.0846 1.396 1.0841 1.0851 1.3971 1.3502 1.5138 1.3923 1.0858 1.3479 1.3952 1.085 1.3968 1.0842 1.0852 1.3923 1.0858 1.3479 1.3971 1.3502 1.5138 1.3968 1.0842 1.3952 1.085 1.0852 1.4837 1.4837 1.491 1.095 1.0959 1.095 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A100 A101 A102 A103 A104 29 29 29 30 30 31 31 41 4 4 29 5 5 6 2 2 7 3 3 7 4 4 5 13 13 30 14 14 15 11 11 16 12 12 16 13 13 14 22 22 31 23 23 24 20 20 25 21 21 25 22 22 23 1 1 2 1 1 11 1 1 20 34 34 35 36 36 41 32 32 37 33 33 37 34 34 36 1 1 32 1 1 1 43 43 46 33 33 33 42 42 44 20 20 20 42 42 47 2 2 2 11 11 42 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 37 37 37 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 46 46 46 46 46 46 49 49 49 49 49 49 30 41 42 31 42 41 42 42 29 49 49 6 29 29 7 8 8 7 9 9 5 10 10 30 49 49 15 30 30 16 17 17 16 18 18 14 19 19 31 46 46 24 31 31 25 26 26 25 27 27 23 28 28 2 3 3 11 12 12 20 21 21 35 41 41 41 43 43 37 38 38 37 39 39 36 40 40 32 33 33 43 46 49 46 49 49 42 44 45 44 45 45 42 47 48 47 48 48 11 42 50 42 50 50 78.7762 91.1038 72.5489 91.0907 72.5512 80.1622 74.2093 74.1989 122.3621 122.6555 114.9462 121.2854 122.5209 116.1937 118.6193 119.9575 121.4224 118.5928 119.9673 121.4395 119.1513 120.2424 120.6054 122.3624 122.6576 114.9438 121.2857 122.5202 116.1941 118.6187 119.9582 121.4224 118.5929 119.9679 121.4389 119.1517 120.2423 120.6051 121.7363 121.2372 116.9531 121.1886 122.7844 116.0269 119.1406 119.7272 121.1322 118.3709 120.0756 121.551 119.0716 120.2999 120.6267 113.077 128.1411 118.7522 113.0764 128.1403 118.7528 115.8868 123.2786 118.8903 121.1877 122.7845 116.0276 121.7368 121.2411 116.949 118.3709 120.0757 121.551 119.1403 119.7276 121.1321 119.0715 120.627 120.2997 123.2806 115.8869 118.8901 109.636 109.6335 100.1146 111.3767 112.737 112.7426 112.3671 107.6601 110.0971 108.5114 110.942 107.0512 112.3738 107.6576 110.0931 108.5129 110.9427 107.0484 107.2974 108.6385 109.7418 108.6404 109.742 112.6284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A105 A106 A107 29 30 29 1 1 1 31 41 31 30 29 30 -1 -1 -2 169.8669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.88 148.1068 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 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 30 30 41 41 42 42 2 2 3 3 29 29 31 31 42 42 11 11 12 12 30 30 41 41 42 42 29 29 31 31 42 42 29 29 29 30 30 30 31 31 31 41 41 41 29 29 49 49 4 4 49 49 4 4 4 29 29 29 6 6 29 29 5 5 6 6 2 2 8 8 3 3 9 9 30 30 49 49 13 13 49 49 13 13 13 30 30 30 15 15 30 30 14 14 15 15 11 11 17 17 12 12 18 18 31 31 46 46 22 22 46 46 22 22 22 31 31 31 24 24 31 31 23 23 24 24 20 20 26 26 21 21 27 27 35 35 41 41 34 34 35 35 41 41 43 43 36 36 43 43 36 36 36 41 41 41 32 32 38 38 33 33 39 39 1 1 1 46 46 46 49 49 49 1 1 1 43 43 43 49 49 49 1 1 1 43 43 43 46 46 1 1 1 1 1 1 29 29 29 29 1 1 1 1 1 1 30 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 36 36 36 36 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 29 29 29 29 29 29 31 31 31 31 30 30 30 30 30 30 41 41 41 41 31 31 31 31 31 31 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 4 4 4 4 29 29 29 29 49 49 49 49 49 49 5 5 5 5 29 29 29 29 7 7 7 7 7 7 7 7 13 13 13 13 30 30 30 30 49 49 49 49 49 49 14 14 14 14 30 30 30 30 16 16 16 16 16 16 16 16 22 22 22 22 31 31 31 31 46 46 46 46 46 46 23 23 23 23 31 31 31 31 25 25 25 25 25 25 25 25 34 34 34 34 41 41 41 41 36 36 36 36 41 41 41 41 43 43 43 43 43 43 37 37 37 37 37 37 37 37 43 43 43 43 43 43 43 43 43 46 46 46 46 46 46 46 46 46 49 49 49 49 49 49 49 49 2 3 2 3 2 3 20 21 20 21 11 12 11 12 11 12 32 33 32 33 20 21 20 21 20 21 32 33 32 33 32 33 43 46 49 43 46 49 43 46 49 43 46 49 7 8 7 8 1 3 1 3 11 42 50 11 42 50 7 9 7 9 1 2 1 2 5 10 5 10 4 10 4 10 16 17 16 17 1 12 1 12 2 42 50 2 42 50 16 18 16 18 1 11 1 11 14 19 14 19 13 19 13 19 25 26 25 26 1 21 1 21 42 47 48 42 47 48 25 27 25 27 1 20 1 20 23 28 23 28 22 28 22 28 37 38 37 38 1 33 1 33 37 39 37 39 1 32 1 32 42 44 45 42 44 45 36 40 36 40 34 40 34 40 33 44 45 33 44 45 33 44 45 20 47 48 20 47 48 20 47 48 2 11 50 2 11 50 2 11 -52.9095 129.1233 95.1844 -82.7828 22.135 -155.8322 19.5966 178.7421 -148.8672 10.2783 52.9258 -129.1326 -95.181 82.7606 -22.1159 155.8256 -178.6886 -19.5559 -10.2659 148.8668 70.5688 -125.5116 -77.1683 86.7513 -0.9463 162.9733 125.5375 -70.5354 -86.721 77.2061 -162.955 0.9722 77.0165 -160.424 -41.7011 160.4091 -77.0314 41.6915 -103.2972 19.2623 137.9852 -19.2958 103.2637 -138.0134 -0.0273 179.6512 177.6731 -2.6484 -178.4582 -0.2817 3.6771 -178.1465 -105.1321 137.5884 14.0533 72.7257 -44.5539 -168.0889 179.6319 -0.1698 -0.2925 179.9058 178.3122 0.4454 -1.6158 -179.4826 0.1797 179.8267 -179.4939 0.1531 -0.0287 -179.6744 179.77 0.1242 0.0293 -179.6509 -177.6693 2.6506 178.4344 0.281 -3.7024 178.1442 105.1511 -137.5706 -14.0341 -72.705 44.5733 168.1097 -179.633 0.1698 0.2949 -179.9024 -178.2868 -0.4469 1.6445 179.4844 -0.1807 -179.8282 179.4946 -0.153 0.0276 179.6739 -179.7721 -0.1258 0.3871 -179.5461 -176.4026 3.6642 164.875 0.211 -18.2043 177.1317 -146.7037 93.8651 -22.4982 36.3592 -83.072 160.5647 -179.0949 0.3407 0.794 -179.7704 -164.2809 -0.8167 15.6133 179.0775 -0.3955 -179.9118 179.5367 0.0204 -0.1642 179.3505 -179.5912 -0.0765 179.0927 -0.3424 -0.7932 179.7717 164.2885 0.8164 -15.6028 -179.0749 -0.3867 179.5451 176.4092 -3.6589 -164.8828 -0.2113 18.1902 -177.1382 146.6818 -93.8913 22.479 -36.375 83.0519 -160.5778 0.1635 -179.3502 179.5899 0.0762 0.3956 179.911 -179.5352 -0.0199 34.5089 -84.4201 158.2423 -87.0088 154.0622 36.7247 145.0998 26.1707 -91.1668 -34.4686 84.4623 -158.2022 87.0505 -154.0185 -36.6831 -145.061 -26.1301 91.2054 58.2082 -58.2109 179.9978 -58.2067 -174.6258 63.583 174.6224 58.2033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 lanl2dz F 1 1.0 2.1950000000e+00 1.0000000000e+00 2 3 4 5 7 11 12 13 14 16 20 21 22 23 25 32 33 34 36 37 43 46 49 6-31g(d) 6 8 9 10 15 17 18 19 24 26 27 28 35 38 39 40 44 45 47 48 50 6-31g(d,p) 29 30 31 41 42 6-31+g(d) 1 25 15 D and up 1 2 2 357.3914469 64.6477389 16.0960833 -10.00000000 -60.29902870 -10.42178340 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 107.4127215 111.4958973 46.5568346 8.3688135 7.7237489 3.00000000 16.25918190 276.93739280 241.31743420 -146.46353290 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 80.0415103 105.6043646 40.8300466 8.0098457 7.3390928 5.00000000 5.75897560 285.29186540 143.42226470 -88.70318510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 7 No pseudopotential on this center. 30 7 No pseudopotential on this center. 31 7 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 7 No pseudopotential on this center. 42 7 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 437 IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 50 50 50 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.2176489999998 AuxInfo=1/0/N:25,37,7,16,23,34,5,14,22,36,4,13,21,32,3,12,46,43,20,33,2,11,49,31,41,29,30,42;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,24-1,25-1,26-1,27-1;/rA:50MnC3C3C3C3HC3HHHC3C3C3C3HC3HHHC3C3C3C3HC3HHHNNNC3C3C3HC3C3HHHNN4CHHCHHCH/rB:;;s2;s3;s3;s4s5;s4;s5;s7;;;s11;s12;s12;s13s14;s13;s14;s16;;;s20;s21;s21;s22s23;s22;s23;s25;s1s2s3;s1s11s12;s1s20s21;;;s32;s32;s33;s34s36;s34;s36;s37;s1s32s33;s1;s33s42;s43;s43;s20s42;s46;s46;s2s11s42;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.635696 0.000000 2.906824 2.367345 0.000000 3.992624 1.389975 2.822215 0.000000 4.174010 2.741856 1.412145 2.440942 0.000000 3.112809 3.335728 1.070004 3.892147 2.165940 0.000000 4.605233 2.386395 2.452293 1.406413 1.417289 3.426898 0.000000 4.769992 2.151136 3.891848 1.070002 3.421070 4.961648 2.166103 0.000000 5.054891 3.811814 2.155573 3.409609 1.069976 2.495524 2.160168 4.309785 0.000000 5.673270 3.364972 3.421321 2.153086 2.162975 4.314208 1.069985 2.502145 2.488932 0.000000 2.629607 2.388854 4.035240 3.416867 4.740774 4.701625 4.492917 3.726106 5.752312 5.390415 0.000000 2.899927 3.988719 4.401277 5.056203 5.394528 4.592048 5.677938 5.642339 6.188359 6.617611 2.358970 0.000000 3.986741 3.426450 5.131784 4.091937 5.628512 5.834413 5.185603 4.128690 6.598771 5.926155 1.390560 2.815418 0.000000 4.168430 4.705813 5.424676 5.560775 6.196208 5.737409 6.258820 5.949218 6.985149 7.081538 2.738743 1.411591 2.437863 0.000000 3.103129 4.641548 4.555467 5.740666 5.668806 4.493117 6.187994 6.441947 6.348412 7.148344 3.326251 1.069987 3.885313 2.165129 0.000000 4.600404 4.482908 5.744452 5.152835 6.306952 6.285124 6.047211 5.293310 7.178737 6.773900 2.386692 2.449433 1.405822 1.416148 3.424194 0.000000 4.763539 3.755083 5.735076 4.162376 6.046268 6.547020 5.363498 3.920359 7.029693 5.976870 2.151557 3.884991 1.069983 3.418268 4.954730 2.165396 0.000000 5.048311 5.709537 6.207520 6.516819 6.969649 6.410322 7.112158 6.917045 7.672341 7.897804 3.808705 2.155680 3.407451 1.070022 2.495397 2.159803 4.308260 0.000000 5.668237 5.386194 6.696703 5.900676 7.145922 7.259641 6.786620 5.908748 7.984677 7.412872 3.365731 3.419312 2.153284 2.162587 4.312658 1.070003 2.502409 2.489757 0.000000 2.590830 4.730668 5.476759 6.102487 6.717949 5.590576 6.985423 6.617789 7.617911 8.027579 3.783595 3.936989 4.833318 4.957156 4.073696 5.339492 5.505344 5.713668 6.285239 0.000000 2.874360 5.491217 5.267969 6.843423 6.665372 4.953817 7.350943 7.609491 7.348511 8.417361 4.713340 3.652172 5.764297 4.904391 3.142478 5.835392 6.691801 5.365537 6.806061 2.359584 0.000000 3.945882 6.111449 6.819054 7.474574 8.087450 6.849490 8.374996 7.946297 8.964625 9.415068 5.013689 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4.211132 3.812264 4.925135 4.778380 4.753896 4.137642 5.880342 5.625201 3.794829 5.482562 4.940536 6.377483 5.996209 6.144911 5.087311 7.419965 7.064049 3.230079 4.796430 4.193192 5.538788 5.373560 5.278147 4.386602 6.534855 6.139796 3.177930 4.160234 3.641401 3.690195 1.513820 4.266111 4.511416 2.537158 3.807530 5.348801 2.743797 4.689912 2.442840 1.483714 0.000000 3.523396 2.363758 3.577086 3.001739 4.063450 4.270136 3.815892 3.385821 4.993655 4.631816 3.949208 5.770579 5.043998 6.619826 6.329504 6.307529 5.103068 7.681473 7.199431 4.247430 5.683319 5.275771 6.532665 6.138142 6.351177 5.457287 7.507731 7.228050 2.755341 4.425321 4.517158 4.084776 2.120474 4.681924 4.848064 3.048356 4.255772 5.737896 3.208488 5.111347 2.876619 2.105246 1.094996 0.000000 4.156495 3.660221 5.208415 4.378931 5.783678 5.836066 5.419805 4.454347 6.743247 6.179324 4.327950 6.168965 5.284934 6.928623 6.759824 6.543376 5.254300 7.976726 7.373706 3.442865 5.312924 4.115467 5.829256 6.036543 5.307231 4.035691 6.844167 6.036196 4.177596 4.883045 4.192094 4.460919 2.152383 4.786638 5.374012 2.655585 4.039278 5.860057 2.428663 4.744363 3.332551 2.136526 1.095901 1.761751 0.000000 3.175064 3.794845 5.482467 4.940632 6.377454 5.996054 6.144966 5.087474 7.419916 7.064135 2.895756 4.211425 3.812194 4.925302 4.778774 4.753901 4.137441 5.880540 5.625143 1.513834 3.690254 2.537128 4.266130 4.511479 3.807512 2.743726 5.348821 4.689879 4.160133 3.178247 2.442902 4.795513 3.229532 5.537767 5.372643 4.192482 5.277218 6.533752 4.386054 6.138837 3.640726 1.483698 2.451034 3.345808 2.554938 0.000000 3.523833 3.949231 5.770788 5.043911 6.619933 6.329802 6.307509 5.102846 7.681598 7.199354 2.363968 3.577887 3.001577 4.063959 4.271130 3.815979 3.385292 4.994224 4.631742 2.120461 4.084883 3.048112 4.681855 4.848235 4.255555 3.208108 5.737820 5.111054 4.425526 2.756111 2.876808 5.682884 4.247074 6.532007 6.137802 5.275133 6.350432 7.507013 5.456606 7.227193 4.516924 2.105258 3.345689 4.077873 3.458928 1.095005 0.000000 4.156313 4.328206 6.168884 5.285389 6.928717 6.759574 6.543705 5.254964 7.976767 7.374122 3.660697 5.208951 4.379367 5.784219 5.836611 5.420293 4.454700 6.743813 6.179790 2.152346 4.460891 2.655516 4.786583 5.373988 4.039201 2.428580 5.860000 4.744279 4.882985 4.178110 3.332531 5.311361 3.441698 5.827424 6.035047 4.113938 5.305418 6.842222 4.034343 6.034299 4.190902 2.136523 2.554705 3.459154 2.173006 1.095903 1.761727 0.000000 2.998177 1.523686 3.678222 2.560694 4.265540 4.492931 3.823395 2.779507 5.347718 4.712692 1.523679 3.678189 2.560712 4.265523 4.492887 3.823398 2.779556 5.347701 4.712706 3.735846 5.322154 4.972783 6.294369 5.778716 6.142628 5.200094 7.328242 7.099785 2.424781 2.424737 3.985398 5.322355 3.735917 6.294514 5.778987 4.972779 6.142685 7.328404 5.200005 7.099807 3.985602 1.490968 2.476774 2.490549 3.001085 2.476841 2.490504 3.001481 0.000000 4.059535 2.156426 4.465501 2.663468 4.792884 5.378207 4.050529 2.438502 5.867563 4.759786 2.156421 4.465511 2.663467 4.792896 5.378218 4.050538 2.438504 5.867579 4.759801 4.256807 6.123946 5.320275 6.956266 6.689688 6.606165 5.326107 8.021943 7.477155 3.331702 3.331698 4.776374 6.124008 4.256730 6.956241 6.689841 5.320082 6.606031 8.021933 5.325809 7.476967 4.776453 2.163514 2.800760 2.741937 2.947640 2.800888 2.741702 2.948249 1.095743 0.000000 C23H21MnN5(2+,6) 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 0 401.2176489999998 AuxInfo=1/0/N:25,37,7,16,23,34,5,14,22,36,4,13,21,32,3,12,46,43,20,33,2,11,49,31,41,29,30,42;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,24.2,25.2,26.2,27.2;/rA:50MnC3C3C3C3HC3HHHC3C3C3C3HC3HHHC3C3C3C3HC3HHHN2N2N2C3C3C3HC3C3HHHN2NCHHCHHCH/rB:;;s2;s3;s3;s4s5;s4;s5;s7;;;s11;s12;s12;s13s14;s13;s14;s16;;;s20;s21;s21;s22s23;s22;s23;s25;s2s3;s11s12;s20s21;;;s32;s32;s33;s34s36;s34;s36;s37;s32s33;;s33s42;s43;s43;s20s42;s46;s46;s2s11s42;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2273241 0.1638032 0.1183676 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= 568 568 568 568 570 MxSgAt= 50 MxSgA2= 50. PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 17955 NPrTT= 95848 LenC2= 15154 LenP2D= 47130. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 546 RedAO= T EigKep= 4.55D-04 NBF= 546 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 546 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= 564 564 564 564 570 MxSgAt= 50 MxSgA2= 50. 1 open 1 1 1 -1265.00642682488 -1265.63466401985 -0.628237194969 -1263.00260404883 2.632059971016 -1266.30195642715 -3.299352378323 -1266.16729807941 0.134658347744 -1266.18109296390 -0.013794884488 -1266.40548537556 -0.224392411662 -1266.43983714736 -0.034351771805 -1266.44083777911 -0.001000631747 -1266.44200197372 -0.001164194605 -1266.44223601076 -0.000234037044 -1266.44228024774 -0.000044236979 -1266.44230086786 -0.000020620118 -1266.44231658098 -0.000015713124 -1266.44232007156 -0.000003490582 -1266.44232123128 -0.000001159712 -1266.44232144241 -0.000000211138 -1266.44232150919 -0.000000066772 -1266.44232152121 -0.000000012020 -1266.44232152530 -0.000000004096 -1266.44232152598 -0.000000000678 -1266.44232152616 -0.000000000179 -1266.44232152622 -0.000000000058 -1266.44232152623 -0.000000000015 -1266.44232152628 -0.000000000045 -1266.44232152626 0.000000000015 -1266.44232152624 0.000000000026 -1266.44232152628 -0.000000000041 -1266.44232153 28 8.7858 1.211840777567e+03 -9.187422371115e+03 3.555777859568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1042478 IEndB= 1042478 NGot= 6710886400 MDV= 6710196383 LenX= 6710196383 LenY= 6709860563 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. 8.7858 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 Mn C C C C H C H H H C C C C H C H H H C C C C H C H H H N N N C C C H C C H H H N N C H H C H H C H 55 13 13 13 13 1 13 1 1 1 13 13 13 13 1 13 1 1 1 13 13 13 13 1 13 1 1 1 14 14 14 13 13 13 1 13 13 1 1 1 14 14 13 1 1 13 1 1 13 1 0.00002 0.03883 0.01200 -0.01569 0.00309 -0.00084 0.02681 0.00105 -0.00091 -0.00356 0.03857 0.01003 -0.01471 0.00264 -0.00062 0.02439 0.00098 -0.00103 -0.00325 0.02921 0.00985 -0.00403 0.00079 0.00009 0.00768 0.00060 -0.00012 -0.00092 0.02292 -0.02533 -0.04407 0.00714 0.03121 0.00315 0.00035 -0.00471 0.00874 -0.00039 0.00059 -0.00119 -0.03021 0.12613 0.00989 0.00072 0.00337 0.01754 0.00211 0.00587 0.00374 0.00551 0.00458 8.73145 2.69734 -3.52749 0.69493 -0.75025 6.02903 0.93499 -0.81433 -3.17892 8.67276 2.25605 -3.30639 0.59305 -0.55110 5.48387 0.87469 -0.92254 -2.90951 6.56808 2.21476 -0.90611 0.17857 0.08384 1.72678 0.53844 -0.11066 -0.81928 1.48120 -1.63690 -2.84753 1.60587 7.01757 0.70775 0.31521 -1.05911 1.96451 -0.34484 0.52931 -1.06089 -1.95245 8.15054 2.22341 0.64709 3.00940 3.94257 1.88717 5.24536 0.84047 4.92691 0.00164 3.11560 0.96248 -1.25869 0.24797 -0.26771 2.15131 0.33363 -0.29057 -1.13432 3.09466 0.80502 -1.17980 0.21161 -0.19665 1.95678 0.31211 -0.32919 -1.03819 2.34366 0.79028 -0.32332 0.06372 0.02992 0.61616 0.19213 -0.03949 -0.29234 0.52853 -0.58409 -1.01607 0.57301 2.50404 0.25254 0.11248 -0.37792 0.70099 -0.12305 0.18887 -0.37855 -0.69668 2.90832 0.79337 0.23090 1.07383 1.40681 0.67339 1.87168 0.29990 1.75804 0.00153 2.91250 0.89973 -1.17664 0.23180 -0.25026 2.01107 0.31188 -0.27163 -1.06037 2.89292 0.75254 -1.10289 0.19782 -0.18383 1.82922 0.29177 -0.30773 -0.97051 2.19088 0.73876 -0.30225 0.05956 0.02797 0.57599 0.17960 -0.03691 -0.27328 0.49408 -0.54601 -0.94983 0.53566 2.34081 0.23608 0.10514 -0.35328 0.65529 -0.11503 0.17656 -0.35387 -0.65127 2.71873 0.74165 0.21585 1.00383 1.31510 0.62949 1.74967 0.28035 1.64344 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 -0.713663 0.047466 -0.010755 0.012600 -0.012471 -0.013612 0.001949 0.005452 -0.003911 0.010325 0.042336 -0.008648 0.005091 0.009458 -0.013360 0.015326 0.004450 -0.003151 0.008118 0.019185 0.018506 0.004912 0.011026 0.002157 0.004187 0.001555 0.003453 0.004665 0.159726 -0.027403 0.001856 0.023475 -0.002591 0.001654 0.004222 0.005867 0.003978 0.003740 0.000681 0.005256 0.096139 -0.180617 -0.045950 -0.016648 -0.014930 -0.038185 -0.031251 -0.013342 0.046148 -0.000319 -0.752049 -0.019119 0.015489 -0.008327 0.023373 0.006935 0.029670 -0.001880 0.005175 0.003688 -0.036391 0.026798 -0.002613 0.003995 0.008834 0.020112 -0.001007 0.005285 0.005058 0.017349 0.005706 -0.007132 -0.003872 -0.009250 0.025950 -0.000204 -0.000652 0.001955 -0.089909 0.069892 0.040091 -0.001556 0.042475 0.014456 -0.010521 -0.007389 0.030313 -0.001008 0.000647 0.002160 -0.038862 -0.229389 0.021234 0.013564 -0.006759 -0.000702 0.019363 -0.006681 -0.053742 -0.016758 1.465712 -0.028347 -0.004735 -0.004273 -0.010902 0.006677 -0.031619 -0.003572 -0.001265 -0.014013 -0.005945 -0.018150 -0.002478 -0.013452 0.004526 -0.035438 -0.003443 -0.002134 -0.013176 -0.036534 -0.024211 0.002220 -0.007153 0.007093 -0.030137 -0.001351 -0.002801 -0.006620 -0.069817 -0.042489 -0.041947 -0.021919 -0.039884 -0.016110 0.006299 0.001522 -0.034291 -0.002732 -0.001329 -0.007416 -0.057277 0.410005 0.024717 0.003085 0.021689 0.038887 0.011888 0.020023 0.007594 0.017077 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 0.126178 -0.057465 0.001562 0.042027 -0.010898 0.010052 -0.096671 0.008505 0.006694 0.013621 0.037736 0.000144 -0.039982 0.014931 -0.010446 0.091757 -0.008391 -0.006180 -0.012918 0.004429 0.014037 0.026146 0.010177 0.015826 -0.025383 0.007321 0.006346 0.006856 -0.089105 0.070627 0.061167 -0.017121 0.004389 -0.000077 -0.015439 -0.026136 0.033611 -0.006196 -0.007492 -0.007459 -0.028153 -0.006979 -0.017050 0.005469 -0.003993 0.020551 -0.003555 0.003021 -0.005324 -0.000391 -0.093282 0.061196 0.045656 -0.027000 0.017117 0.004998 0.081622 -0.005184 0.004815 0.003052 0.067601 0.035214 -0.026870 0.024095 0.005265 0.076312 -0.005554 0.004456 0.001750 0.023342 -0.016608 0.006474 -0.002633 -0.023548 0.007252 0.005206 -0.003886 0.002119 0.211684 0.113153 -0.017712 -0.016648 0.040518 -0.002081 -0.025300 0.004789 0.012285 -0.005240 0.004608 0.002715 0.021169 -0.119177 0.015052 -0.003541 0.007458 0.026773 -0.002853 0.003497 -0.067224 -0.019070 -0.083216 -0.083805 -0.004971 0.024377 -0.024530 0.025954 -0.094959 -0.000573 0.007543 -0.005173 0.081694 0.002608 -0.018844 0.013750 -0.026246 0.080040 0.001261 -0.007430 0.005479 0.030088 -0.017415 0.009214 -0.003090 -0.015967 -0.007411 0.005022 -0.002889 0.001112 -0.065406 0.117956 -0.009105 0.016060 -0.003005 0.006556 0.013826 -0.011799 0.014033 0.003317 -0.005727 -0.001096 0.018820 -0.010385 -0.062793 -0.033162 -0.014795 0.058162 0.050979 0.017266 0.001114 0.000231 -0.6514 0.7587 0.001 0.7574 0.6502 0.06 -0.0449 -0.0399 0.9982 -0.8605 -0.6127 1.4732 -113.534 -80.846 194.38 -40.512 -28.848 69.36 -37.871 -26.967 64.838 1 Mn 55 -0.0435 0.6708 0.7403 0.732 0.5257 -0.4334 0.68 -0.523 0.5139 -0.1079 -0.03 0.1379 -14.476 -4.031 18.508 -5.166 -1.438 6.604 -4.829 -1.345 6.174 2 C 13 0.7272 -0.0654 -0.6833 0.1247 0.9915 0.0378 0.675 -0.1127 0.7291 -0.0538 0.0155 0.0383 -7.219 2.079 5.14 -2.576 0.742 1.834 -2.408 0.694 1.714 3 C 13 -0.5486 0.653 -0.5222 -0.1763 0.5201 0.8357 0.8173 0.5505 -0.1702 -0.0631 0.0166 0.0465 -8.471 2.227 6.244 -3.023 0.795 2.228 -2.826 0.743 2.083 4 C 13 -0.5804 0.2352 0.7796 0.7509 0.5248 0.4008 -0.3149 0.8181 -0.4812 -0.031 -0.011 0.042 -4.166 -1.47 5.636 -1.487 -0.524 2.011 -1.39 -0.49 1.88 5 C 13 -0.528 0.6681 -0.5242 0.8217 0.246 -0.5141 0.2146 0.7022 0.6789 -0.0214 -0.0137 0.0351 -11.402 -7.326 18.728 -4.069 -2.614 6.683 -3.803 -2.444 6.247 6 H 1 -0.3114 0.3908 0.8662 0.7628 0.6464 -0.0174 -0.5668 0.6553 -0.4994 -0.1038 -0.0818 0.1856 -13.929 -10.982 24.911 -4.97 -3.919 8.889 -4.646 -3.663 8.309 7 C 13 -0.5705 0.6582 -0.4913 -0.0584 0.5641 0.8236 0.8192 0.4986 -0.2834 -0.0088 -0.0036 0.0124 -4.708 -1.919 6.627 -1.68 -0.685 2.365 -1.57 -0.64 2.211 8 H 1 0.8916 -0.2359 -0.3864 0.172 -0.6131 0.7711 0.4188 0.754 0.5061 -0.0078 -0.0062 0.014 -4.145 -3.302 7.447 -1.479 -1.178 2.657 -1.383 -1.101 2.484 9 H 1 -0.2923 0.4012 0.8681 -0.549 0.6729 -0.4958 0.783 0.6215 -0.0235 -0.0174 -0.0036 0.021 -9.301 -1.928 11.228 -3.319 -0.688 4.007 -3.102 -0.643 3.745 10 H 1 0.1233 0.7263 -0.6762 0.7393 -0.5218 -0.4256 0.662 0.4474 0.6014 -0.106 -0.0232 0.1292 -14.229 -3.115 17.344 -5.077 -1.112 6.189 -4.746 -1.039 5.785 11 C 13 -0.6575 -0.0247 0.7531 0.718 -0.3235 0.6163 0.2285 0.9459 0.2304 -0.049 0.0215 0.0275 -6.572 2.886 3.686 -2.345 1.03 1.315 -2.192 0.963 1.229 12 C 13 0.607 0.6136 0.505 -0.1685 -0.5216 0.8364 0.7766 -0.5928 -0.2133 -0.0577 0.0147 0.043 -7.74 1.971 5.769 -2.762 0.703 2.058 -2.582 0.657 1.924 13 C 13 -0.4843 -0.1399 0.8636 -0.5172 0.8419 -0.1537 0.7056 0.5211 0.4801 -0.0292 -0.0077 0.0369 -3.917 -1.032 4.949 -1.398 -0.368 1.766 -1.307 -0.344 1.651 14 C 13 0.4842 0.6625 0.5715 0.8456 -0.1866 -0.5001 -0.2247 0.7254 -0.6506 -0.0214 -0.0142 0.0356 -11.439 -7.56 18.999 -4.082 -2.698 6.779 -3.816 -2.522 6.337 15 H 1 -0.2957 -0.3746 0.8788 0.7333 -0.6786 -0.0425 0.6123 0.6318 0.4753 -0.0952 -0.074 0.1693 -12.779 -9.932 22.712 -4.56 -3.544 8.104 -4.263 -3.313 7.576 16 C 13 0.6102 0.5959 0.5221 -0.0843 -0.6064 0.7907 0.7877 -0.5265 -0.3198 -0.0085 -0.0038 0.0123 -4.533 -2.037 6.57 -1.618 -0.727 2.344 -1.512 -0.679 2.192 17 H 1 -0.6173 0.1539 0.7716 0.6665 0.6233 0.4089 -0.418 0.7667 -0.4873 -0.0072 -0.0062 0.0134 -3.831 -3.307 7.138 -1.367 -1.18 2.547 -1.278 -1.103 2.381 18 H 1 -0.2721 -0.3924 0.8786 0.6202 0.6266 0.4719 0.7357 -0.6733 -0.0729 -0.0162 -0.0036 0.0198 -8.625 -1.922 10.546 -3.078 -0.686 3.763 -2.877 -0.641 3.518 19 H 1 -0.2603 -0.3561 0.8975 0.7553 -0.6541 -0.0405 0.6015 0.6673 0.4392 -0.0552 0.0141 0.0411 -7.413 1.892 5.521 -2.645 0.675 1.97 -2.473 0.631 1.842 20 C 13 0.2023 0.3316 0.9215 -0.6238 0.769 -0.1397 0.7549 0.5466 -0.3624 -0.0341 -0.0025 0.0366 -4.579 -0.338 4.917 -1.634 -0.121 1.755 -1.527 -0.113 1.64 21 C 13 -0.6013 0.7913 -0.1113 -0.355 -0.1397 0.9244 0.7159 0.5953 0.3649 -0.0283 -0.0017 0.03 -3.797 -0.223 4.02 -1.355 -0.079 1.434 -1.267 -0.074 1.341 22 C 13 -0.307 0.778 0.5481 0.3704 -0.4329 0.8219 0.8767 0.4553 -0.1553 -0.0101 -0.0067 0.0168 -1.351 -0.901 2.251 -0.482 -0.321 0.803 -0.451 -0.3 0.751 23 C 13 -0.6574 0.7419 -0.132 0.4395 0.5199 0.7325 -0.6121 -0.4235 0.6678 -0.0204 -0.0184 0.0388 -10.902 -9.8 20.702 -3.89 -3.497 7.387 -3.636 -3.269 6.905 24 H 1 -0.159 0.0567 0.9857 0.8204 0.563 0.0999 -0.5493 0.8245 -0.136 -0.0317 -0.0124 0.0441 -4.258 -1.657 5.916 -1.519 -0.591 2.111 -1.42 -0.553 1.973 25 C 13 -0.5949 0.7879 -0.1593 -0.4696 -0.1798 0.8644 0.6524 0.589 0.4769 -0.0067 -0.0052 0.012 -3.6 -2.787 6.387 -1.285 -0.995 2.279 -1.201 -0.93 2.131 26 H 1 -0.5664 0.8212 0.0692 0.3303 0.1494 0.932 0.755 0.5507 -0.3559 -0.0053 -0.0046 0.0099 -2.813 -2.476 5.29 -1.004 -0.884 1.887 -0.938 -0.826 1.764 27 H 1 -0.1935 0.0263 0.9808 -0.6099 0.7798 -0.1412 0.7685 0.6255 0.1348 -0.007 -0.0036 0.0106 -3.739 -1.926 5.665 -1.334 -0.687 2.021 -1.247 -0.642 1.89 28 H 1 -0.4821 0.128 0.8667 0.2908 0.9566 0.0205 0.8264 -0.262 0.4983 -0.1972 -0.1184 0.3156 -7.606 -4.567 12.173 -2.714 -1.629 4.344 -2.537 -1.523 4.06 29 N 14 -0.5605 -0.2373 0.7935 0.6829 -0.6745 0.2806 0.4686 0.6991 0.5401 -0.1577 -0.0507 0.2084 -6.082 -1.954 8.036 -2.17 -0.697 2.868 -2.029 -0.652 2.681 30 N 14 0.6044 -0.3276 0.7263 -0.5307 0.5144 0.6736 0.5942 0.7926 -0.137 -0.0526 -0.0349 0.0875 -2.028 -1.348 3.376 -0.724 -0.481 1.205 -0.676 -0.45 1.126 31 N 14 0.15 -0.397 0.9055 0.5568 0.7907 0.2545 0.817 -0.466 -0.3396 -0.0317 -0.0084 0.0402 -4.256 -1.133 5.389 -1.519 -0.404 1.923 -1.42 -0.378 1.798 32 C 13 -0.5398 0.0451 0.8406 0.8342 -0.1053 0.5413 0.1129 0.9934 0.0192 -0.0661 0.0231 0.0429 -8.865 3.106 5.759 -3.163 1.108 2.055 -2.957 1.036 1.921 33 C 13 0.1042 -0.1986 0.9745 0.9939 0.0555 -0.0949 -0.0352 0.9785 0.2032 -0.0177 0.0018 0.0158 -2.371 0.248 2.123 -0.846 0.088 0.758 -0.791 0.083 0.708 34 C 13 0.7352 0.5442 0.4041 -0.2034 0.7458 -0.6343 -0.6466 0.3842 0.659 -0.0211 -0.0181 0.0392 -11.264 -9.641 20.905 -4.019 -3.44 7.46 -3.757 -3.216 6.973 35 H 1 0.5644 0.7962 0.2182 -0.4205 0.0499 0.9059 0.7104 -0.603 0.3629 -0.0292 -0.0013 0.0305 -3.912 -0.181 4.093 -1.396 -0.065 1.46 -1.305 -0.06 1.365 36 C 13 -0.2042 -0.0992 0.9739 0.8049 -0.5832 0.1094 0.5571 0.8062 0.1989 -0.0383 -0.0187 0.057 -5.139 -2.51 7.649 -1.834 -0.896 2.729 -1.714 -0.837 2.551 37 C 13 0.565 0.1772 0.8059 0.3377 0.8415 -0.4217 0.7528 -0.5104 -0.4156 -0.0057 -0.0052 0.0108 -3.029 -2.751 5.78 -1.081 -0.982 2.062 -1.01 -0.918 1.928 38 H 1 0.5477 0.7703 0.3266 -0.5754 0.0633 0.8154 -0.6074 0.6345 -0.4779 -0.0071 -0.005 0.0121 -3.792 -2.681 6.473 -1.353 -0.957 2.31 -1.265 -0.894 2.159 39 H 1 -0.2378 -0.07 0.9688 0.5889 0.7828 0.2011 0.7725 -0.6183 0.1449 -0.008 -0.0037 0.0117 -4.27 -1.992 6.261 -1.524 -0.711 2.234 -1.424 -0.664 2.089 40 H 1 -0.1915 -0.5615 0.805 0.0836 0.8079 0.5834 0.9779 -0.179 0.1077 -0.0754 -0.0282 0.1036 -2.91 -1.087 3.997 -1.038 -0.388 1.426 -0.971 -0.363 1.333 41 N 14 0.2882 0.9551 0.0689 0.9384 -0.296 0.178 -0.1904 -0.0134 0.9816 -0.2322 -0.201 0.4333 -8.957 -7.753 16.71 -3.196 -2.766 5.963 -2.988 -2.586 5.574 42 N 14 0.9728 0.2315 -0.0014 -0.1623 0.6865 0.7087 0.1651 -0.6893 0.7055 -0.05 -0.0396 0.0896 -6.714 -5.308 12.022 -2.396 -1.894 4.29 -2.239 -1.771 4.01 43 C 13 -0.1059 0.6536 0.7494 0.9884 -0.0129 0.151 0.1084 0.7567 -0.6447 -0.0253 -0.0173 0.0426 -13.521 -9.21 22.73 -4.825 -3.286 8.111 -4.51 -3.072 7.582 44 H 1 0.9628 0.2553 -0.0887 -0.196 0.8856 0.421 0.186 -0.3879 0.9027 -0.0167 -0.0129 0.0296 -8.898 -6.887 15.785 -3.175 -2.458 5.632 -2.968 -2.297 5.265 45 H 1 0.9448 -0.318 -0.0789 0.2051 0.7616 -0.6147 0.2555 0.5646 0.7848 -0.0473 -0.0421 0.0894 -6.352 -5.651 12.003 -2.267 -2.016 4.283 -2.119 -1.885 4.004 46 C 13 -0.0811 -0.6812 0.7276 0.9956 -0.0215 0.0908 -0.0462 0.7318 0.6799 -0.0355 -0.0314 0.067 -18.95 -16.772 35.722 -6.762 -5.985 12.747 -6.321 -5.595 11.916 47 H 1 -0.498 0.7993 -0.3364 0.8608 0.4086 -0.3035 0.1051 0.4407 0.8915 -0.0158 -0.0131 0.029 -8.445 -7.012 15.457 -3.014 -2.502 5.515 -2.817 -2.339 5.156 48 H 1 0.146 0.9792 0.1408 0.584 -0.2001 0.7867 0.7985 -0.0327 -0.6011 -0.0544 -0.0426 0.097 -7.297 -5.715 13.012 -2.604 -2.039 4.643 -2.434 -1.906 4.34 49 C 13 1.82955134e+00 4.25001618e-01 6.24334167e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 25 6 6 6 6 1 6 1 1 1 6 6 6 6 1 6 1 1 1 6 6 6 6 1 6 1 1 1 7 7 7 6 6 6 1 6 6 1 1 1 7 7 6 1 1 6 1 1 6 1 0.035938734 0.216221852 -0.004668081 0.005992863 -0.030944712 -0.003793937 0.006027624 -0.007395384 0.057705424 -0.004069194 0.018154924 0.001000919 0.001919654 0.000230895 -0.021863169 -0.003220745 0.006634110 -0.009015424 0.001640138 -0.002088126 -0.016675076 0.003081078 -0.009616995 0.001823027 -0.003973136 0.007887234 0.005622833 0.000159152 -0.001910947 0.010213113 -0.006753807 -0.035157004 0.004561391 0.054002248 -0.013495724 0.002915050 0.004156869 0.016272574 -0.007045290 -0.021620036 0.001007504 -0.000257920 -0.008087655 0.007569937 -0.003220587 -0.017382377 -0.000135374 0.001779356 0.000544528 -0.009455317 0.003854264 0.006254855 0.007503114 -0.003164634 0.009886434 -0.002943967 0.000587221 -0.028134116 -0.033762724 -0.000970547 -0.003531444 -0.006961410 -0.046234101 0.002211116 0.013849604 0.001328308 0.001026138 -0.011805166 0.010654353 0.000346847 0.005594485 0.009949468 0.003784072 0.004337913 0.022875752 -0.000703769 -0.009465003 -0.002640774 -0.000373069 0.009030105 -0.004424849 -0.001121834 -0.000801137 -0.010244073 -0.004305445 0.002140784 0.016439731 0.011585645 0.012756097 0.002997939 0.008535154 0.002960060 -0.028848499 -0.046053101 -0.004260402 -0.008065667 0.000476866 -0.031952106 0.002020970 0.010662845 -0.011318784 0.003122398 0.010335048 0.004998016 -0.000693435 0.001987918 0.016742553 -0.001279112 0.021342572 0.000623950 0.002607385 -0.003694930 0.009287869 -0.001560546 -0.003848420 -0.009180243 0.002086301 -0.010307731 0.000120127 -0.001473875 -0.031095677 0.008532322 0.017057065 -0.060567614 -0.190237984 0.000262187 -0.029826371 0.028166678 -0.021171125 0.002625398 -0.002665068 0.016504414 -0.007716992 -0.011370084 -0.006926483 0.051415246 0.049200939 -0.015634170 0.038844817 -0.001583509 -0.006885198 -0.033136185 -0.027014865 -0.005928471 0.030892034 0.028510137 0.028431844 0.003847754 -0.012811745 0.006284329 0.216221852 0.029116357 (Enter /ichec/packages/gaussian/09e01/l716.exe) 8.7862 8.7588 8.7544 8.7534 8.7532 8.7531 8.7531 8.7531 8.7531 8.7532 8.7532 8.7532 8.7532 8.7532 8.7532 8.7532 8.7532 8.7532 8.7532 8.7532 open 1 1 1 -1266.72620895856 -1266.72620933855 -0.000000379993 -1266.72620934028 -0.000000001728 -1266.72620934106 -0.000000000783 -1266.72620934134 -0.000000000277 -1266.72620934 5 8.7532 1.211547566746e+03 -8.848897291197e+03 3.388657321214e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1042478 IEndB= 1042478 NGot= 6710886400 MDV= 6710196383 LenX= 6710196383 LenY= 6709860563 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. 8.7532 (Enter /ichec/packages/gaussian/09e01/l716.exe) 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 Mn C C C C H C H H H C C C C H C H H H C C C C H C H H H N N N C C C H C C H H H N N C H H C H H C H 55 13 13 13 13 1 13 1 1 1 13 13 13 13 1 13 1 1 1 13 13 13 13 1 13 1 1 1 14 14 14 13 13 13 1 13 13 1 1 1 14 14 13 1 1 13 1 1 13 1 0.00002 -0.00024 0.00286 0.00045 0.00186 0.00047 0.00054 0.00013 0.00020 -0.00007 -0.00024 0.00286 0.00045 0.00186 0.00047 0.00054 0.00013 0.00020 -0.00007 0.00023 0.00295 -0.00001 0.00168 0.00054 0.00085 0.00019 0.00018 -0.00009 0.04482 0.04484 0.04219 0.00295 0.00023 0.00168 0.00054 -0.00001 0.00085 0.00018 0.00019 -0.00009 0.04220 0.04472 -0.00028 0.00001 0.00060 -0.00028 0.00001 0.00060 -0.00087 0.00058 0.00480 -0.05379 0.64266 0.10116 0.41837 0.42290 0.12063 0.11968 0.18271 -0.06041 -0.05405 0.64225 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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