Gaussian 09 GINC-TEKLA2096 JMORALES M3L6cluster Truhlar EM64L-G09RevD.01 11-Dec-2019 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 267 267 C1[X(C41H31Fe3O16)] C1[X(C41H31Fe3O16)] UOHSE2PBE Gen FOpt #p OHSE2PBE IOP(3/76=1000001300) IOP(3/77=1000008700) IOP(3/78=1000010000) empiricaldispersion=GD3 integral=grid=ultrafine pseudo=read gen scf(xqc,intrep,maxconventionalcycles=150) opt=maxstep=15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 915.9641000000009 AuxInfo=1/1/N:19,10,25,24,14,18,9,41,43,38;45,15,54,22,46,16,55,40,63,52;21,12,27,26,11,20,7,42,34,39;69,60,71,66,67,57,50,58,36;47,17,53,23,44,13,8,35,37;64,56,70,65,68,59,51;2;3;1;4,5/E:;;(9,10);(2,3)(4,5);(2,3)(4,5)(8,9);(2,3)(4,5);;;;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1,10.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9-1,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,9-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9-1;1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;/rA:91FeFeFeOOHC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHOOOOO3OO3O3OOC3C3C3C3HHC3OOC3C3C3C3C3OC3C3HHOC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;;;;;s7;;s8;s9;;;;s14;s10;s11;s12;s15s16;s13s17;s10s18;s14s19;s12s20;s11s21;s22;s23;s24;;;s27;s3s7;s2s8;s1;s1s8;s2s3s9;s1s7;s2s3s16;s1s2s18;s1s20;s9;s13;s15;s16;s17;s25;s26;s36;s3;s3;s44s47;s45s46;s46s52;;s50;s50;s51;;s53;s54;s55;s56;s32s56s59;s31s57s60;s57;s59;s60;s64s68;s67s69;s70;s71;s47;s17;s44;s15;s45;s56;s64;s21;s12;s69;s60;s67;s10;s19;s63;s43;s68;s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /opt/G09/g09d01/g09/l1.exe "/scratch/Gau-5773.inp" -scrdir="/scratch/" nprocshared=12 mem=20000MB #p OHSE2PBE IOP(3/76=1000001300) IOP(3/77=1000008700) IOP(3/78=1000010 1/8=15,14=-1,18=20,19=15,26=4,38=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=1,71=1,74=-25,75=-5,76=1000001300,77=1000008700,78=1000010000,124=31/1,2,3 4//1 5/5=2,8=3,13=1,17=20,38=5,85=150/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=15,14=-1,18=20,19=15,26=4/3(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=1,71=1,74=-25,75=-5,76=1000001300,77=1000008700,78=1000010000,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,17=20,38=5,85=150/2,8 7//1,2,3,16 1/8=15,14=-1,18=20,19=15,26=4/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 M3L6 cluster Truhlar 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 56 56 56 16 16 1 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 16 12 12 12 12 1 1 12 16 16 12 12 12 12 12 16 12 12 1 1 16 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 55.9349393 55.9349393 55.9349393 15.9949146 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 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 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 /opt/G09/g09d01/g09/l101.exe) Berny optimization. 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 R58 R59 R60 R61 R62 1 1 1 1 2 2 2 2 3 3 4 5 7 7 7 8 8 8 9 9 9 10 12 15 16 17 18 19 20 21 22 23 24 25 26 27 31 32 36 37 43 44 45 46 47 50 50 51 52 53 54 55 56 58 60 63 64 67 68 69 70 71 37 39 41 42 4 35 40 41 34 51 5 6 11 34 39 13 35 37 14 38 43 86 82 77 40 75 41 87 42 81 28 29 30 48 49 33 66 65 50 91 89 76 78 55 74 57 58 59 55 61 62 63 79 91 84 88 80 85 90 83 72 73 2.0316 2.0332 2.0792 1.9331 1.9053 2.0219 2.0968 2.0736 2.091 1.9341 1.4414 0.9669 1.4778 1.265 1.2967 1.4688 1.2584 1.2784 1.4598 1.2519 1.3243 1.0863 1.0864 1.0862 1.3404 1.0844 1.3317 1.0838 1.3183 1.0843 1.0864 1.0883 1.086 1.086 1.0867 1.087 1.0883 1.0878 1.2429 1.6589 0.9911 1.0832 1.084 1.4451 1.0856 1.4634 1.3198 1.3493 1.2357 1.0877 1.0852 1.3488 1.0867 0.994 1.0841 0.9685 1.0848 1.0829 1.0865 1.0855 1.0888 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 37 37 37 39 39 41 4 4 4 35 35 40 34 2 4 11 11 34 13 13 35 14 14 38 19 24 7 7 21 26 8 8 9 9 22 45 22 40 23 47 14 24 10 25 11 26 12 27 15 16 13 17 10 18 14 19 12 20 11 21 3 2 1 1 8 1 2 1 1 2 1 9 13 53 15 54 16 54 17 53 36 36 57 3 44 47 45 46 46 46 52 64 65 50 50 50 51 51 66 69 55 56 70 32 32 31 31 57 71 59 70 60 71 64 68 67 69 37 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 34 35 37 37 37 39 40 41 41 41 42 43 44 44 45 45 46 46 47 47 50 50 50 51 53 53 54 54 55 55 55 56 56 57 57 58 59 59 60 60 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 91 39 41 42 41 42 42 35 40 41 40 41 41 51 5 6 34 39 39 35 37 37 38 43 43 86 86 20 27 82 82 23 44 18 25 77 77 40 46 75 75 41 41 87 87 42 42 81 81 28 28 29 29 30 30 48 48 49 49 33 33 7 8 8 91 91 7 16 2 18 18 20 89 76 76 78 78 55 55 74 74 57 58 58 59 61 61 62 62 52 63 63 79 79 66 67 91 65 68 84 84 88 80 80 56 59 57 60 85 85 90 90 83 83 72 72 73 73 58 97.4576 100.204 94.1797 82.2933 87.3999 163.2498 97.8463 90.3287 97.1247 96.9607 100.585 159.7742 103.24 111.6591 99.9711 120.9 119.5696 119.5283 119.0733 116.8741 124.051 123.6662 117.5553 118.6983 120.8128 119.8971 124.2768 116.3453 120.8071 119.8977 120.7496 119.9101 121.0001 118.8336 119.7934 120.9151 120.2763 122.1001 121.0882 121.2882 123.2518 118.8642 121.4388 120.9384 123.2232 118.9464 121.3066 121.0751 120.1898 116.7193 117.0317 119.878 120.3129 116.5876 117.6055 119.2957 120.1529 116.7503 117.0919 119.818 122.4587 130.2297 126.9443 92.5034 138.3253 131.2093 117.8035 92.1453 133.0483 126.5957 131.5874 108.9934 121.1308 121.2216 121.3993 120.9794 121.7975 118.8878 120.5794 120.1299 122.3604 123.7456 113.8578 120.7693 118.5459 118.3692 119.0353 117.8787 126.6533 114.9454 118.3993 120.7603 119.9476 120.4136 120.1687 109.3792 119.4429 122.9234 121.0183 121.362 105.8494 121.2007 121.1792 119.7266 117.1835 117.2667 119.638 120.5734 121.7897 119.3429 121.3635 120.5422 120.165 118.9021 118.0104 118.505 118.4103 159.5789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 D192 D193 39 39 41 41 42 42 37 41 42 37 37 39 39 42 42 37 39 41 35 40 41 4 40 41 4 35 41 4 4 35 35 40 40 51 34 2 34 34 39 39 11 39 11 34 35 35 37 37 13 37 13 13 35 35 38 38 43 43 14 38 24 86 86 19 86 86 7 7 27 7 7 20 26 82 82 21 82 82 8 8 44 8 8 23 9 9 25 9 9 18 45 77 77 22 77 77 40 40 46 22 46 22 40 40 47 75 75 23 75 75 14 41 41 14 14 24 24 10 87 87 11 42 42 11 26 12 81 81 1 8 13 76 76 15 78 78 16 55 55 16 16 54 54 17 74 74 36 36 58 58 36 57 3 3 46 52 65 79 79 64 79 79 50 50 67 50 50 66 50 51 51 68 51 51 65 69 84 84 66 84 84 56 80 80 57 85 85 59 90 90 60 83 83 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 2 3 3 4 7 7 7 7 7 7 7 7 8 8 8 8 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 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 19 19 19 20 20 20 20 20 21 21 21 37 37 44 44 44 45 45 45 46 46 46 46 46 46 46 47 47 47 50 50 50 50 50 50 51 51 55 55 56 56 56 56 56 56 57 57 57 57 57 57 58 59 59 59 59 59 59 60 60 60 60 60 60 64 64 64 67 67 67 68 68 68 69 69 69 37 37 37 37 37 37 39 39 39 41 41 41 41 41 41 42 42 42 4 4 4 35 35 35 40 40 40 41 41 41 41 41 41 34 51 5 11 11 11 11 34 34 39 39 13 13 13 13 35 35 37 37 37 37 14 14 14 14 43 43 19 19 19 24 24 24 20 20 20 27 27 27 21 21 21 26 26 26 23 23 23 44 44 44 18 18 18 25 25 25 22 22 22 45 45 45 22 22 22 40 40 46 46 46 23 23 23 47 47 47 24 24 24 41 41 41 41 25 25 25 26 26 26 42 42 27 27 27 91 91 53 53 53 54 54 54 54 54 54 55 55 55 55 53 53 53 57 57 57 57 58 58 59 59 63 63 64 64 64 65 65 65 66 66 66 67 67 67 91 65 65 65 68 68 68 66 66 66 69 69 69 70 70 70 71 71 71 70 70 70 71 71 71 8 91 8 91 8 91 7 7 7 2 18 2 18 2 18 20 20 20 5 5 5 8 8 8 16 16 16 1 18 1 18 1 18 7 59 6 20 27 20 27 3 3 1 1 23 44 23 44 2 2 1 91 1 91 18 25 18 25 89 89 87 25 87 30 18 30 26 42 42 21 33 33 81 27 81 49 20 49 17 29 29 53 76 76 24 41 41 19 48 48 28 16 28 78 54 78 15 28 28 2 2 55 54 55 29 13 29 74 53 74 30 10 30 1 2 1 2 48 14 48 49 12 49 1 1 33 11 33 58 58 61 47 61 62 46 62 62 45 62 52 63 52 63 61 44 61 66 67 66 67 91 91 65 68 88 88 80 70 80 32 32 59 31 60 31 71 85 85 37 32 56 32 70 90 90 31 31 57 83 71 83 72 68 72 73 69 73 72 64 72 73 67 73 40.0245 -154.4298 -43.4378 122.108 127.9438 -66.5105 112.4677 -148.1757 18.5894 64.006 -147.6345 -32.2357 116.1238 -84.7568 63.6028 -108.646 -11.3524 40.5741 -61.5092 -158.5817 40.2675 134.4 -134.3016 35.5921 31.2234 -66.7222 143.2066 -160.2683 48.2531 -60.8688 147.6526 88.8782 -62.6003 -116.4635 -57.1791 179.2597 177.887 1.2308 -1.5877 -178.2439 164.6954 -15.8297 -14.9996 165.5184 12.8924 -169.7009 -166.6786 10.7281 -179.0402 0.4979 -176.5332 25.494 3.9193 -154.0535 -15.2112 175.5874 161.4831 -7.7183 -173.1403 3.7233 179.8552 -179.4124 0.0669 -179.1395 179.3898 0.6507 -176.9372 8.4795 -174.9565 177.2176 -2.4073 -179.2392 -179.7488 179.6618 -0.4669 178.6596 -179.6993 -0.6289 177.8219 -1.6044 -179.027 -177.8224 3.933 -178.6223 -169.5429 4.5171 173.6701 169.7986 -8.9047 -178.2939 -179.5249 179.9972 0.8731 -179.623 179.9751 -0.0256 -179.7753 -0.6229 179.5504 71.9913 -108.1901 -178.6102 179.7921 1.5666 179.017 -179.7783 -0.3677 -179.7932 179.7624 -0.4098 179.184 -173.9276 4.8551 -105.7016 33.5348 68.2886 -152.4749 178.2864 -179.878 -1.1956 -178.6988 175.2235 -3.8763 1.6751 -172.8397 179.2322 179.7454 -0.6395 -65.7404 96.8002 -179.4528 178.637 -1.2099 179.7669 179.6052 -0.2325 -179.7552 178.6828 -1.4777 -9.7855 170.7378 171.9821 -7.4947 179.4462 179.7704 -0.3825 -4.0944 -179.8199 173.7914 -1.9342 11.6521 -166.2001 71.0539 -107.6979 178.4674 -1.0554 -179.9919 -179.8439 -0.2148 -179.6032 0.6178 179.8181 4.1371 -175.3578 179.9004 175.39 -3.5599 -179.3337 35.3438 0.8004 -178.4189 179.6179 178.3902 -1.1562 -179.9294 -179.879 0.3012 179.7847 179.8462 -179.8043 -0.3347 179.846 179.9762 0.2168 -179.8054 179.3324 -0.8691 -179.8356 179.9398 -0.2987 179.8027 -179.8703 0.331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1.50e-01 1.00e-07 1.00e-06 491 546 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= 73153 NPrTT= 374832 LenC2= 48122 LenP2D= 128284. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1146 RedAO= T EigKep= 4.06D-05 NBF= 1146 NBsUse= 1146 1.00D-06 EigRej= -1.00D+00 NBFU= 1146 Berny optimization. local minimum Step number 29 out of a maximum of 491 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00183 0.00381 0.00718 0.01090 0.01425 0.01637 0.01840 0.01850 0.01851 0.01851 0.01852 0.01853 0.01859 0.01892 0.01902 0.01905 0.01945 0.01967 0.01967 0.01968 0.01969 0.01969 0.01970 0.02104 0.02121 0.02122 0.02122 0.02122 0.02122 0.02122 0.02122 0.02123 0.02123 0.02123 0.02132 0.02147 0.02368 0.02393 0.02435 0.02617 0.02741 0.02954 0.03234 0.03411 0.03878 0.04055 0.04591 0.05114 0.05481 0.05879 0.06772 0.06915 0.07516 0.08994 0.09915 0.10421 0.10722 0.11326 0.11967 0.12368 0.13254 0.14888 0.15219 0.15734 0.15901 0.15993 0.15994 0.15995 0.15997 0.15998 0.15998 0.15999 0.15999 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16006 0.16039 0.16076 0.16199 0.16348 0.16771 0.18204 0.18400 0.18899 0.19206 0.20348 0.20891 0.22622 0.23089 0.23551 0.24703 0.25064 0.25718 0.27215 0.28191 0.29100 0.32303 0.33016 0.33826 0.34957 0.35006 0.35021 0.35073 0.35088 0.35125 0.35177 0.35197 0.35211 0.35225 0.35236 0.35241 0.35251 0.35269 0.35282 0.35308 0.35337 0.35371 0.35408 0.35440 0.35475 0.35495 0.35512 0.35535 0.35597 0.35633 0.36327 0.38350 0.39555 0.41251 0.42210 0.47246 0.47735 0.49190 0.51750 0.52321 0.53807 0.54172 0.54840 0.55488 0.58431 0.61118 0.62165 0.63997 0.68630 0.74086 0.84111 0.84992 0.87793 1.05359 1.81648 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -6.74103929e-09 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001220 0.000112 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.214647e-08 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 R58 R59 R60 R61 R62 1 1 1 1 2 2 2 2 3 3 4 5 7 7 7 8 8 8 9 9 9 10 12 15 16 17 18 19 20 21 22 23 24 25 26 27 31 32 36 37 43 44 45 46 47 50 50 51 52 53 54 55 56 58 60 63 64 67 68 69 70 71 37 39 41 42 4 35 40 41 34 51 5 6 11 34 39 13 35 37 14 38 43 86 82 77 40 75 41 87 42 81 28 29 30 48 49 33 66 65 50 91 89 76 78 55 74 57 58 59 55 61 62 63 79 91 84 88 80 85 90 83 72 73 2.0647 2.0564 2.1106 1.9171 1.8919 2.0146 2.0613 2.056 2.0729 1.93 1.4233 0.9723 1.4843 1.2706 1.3004 1.4754 1.2654 1.2781 1.4706 1.2573 1.3224 1.0887 1.0892 1.0886 1.3474 1.0873 1.3404 1.0867 1.3205 1.0872 1.0889 1.0907 1.0886 1.0892 1.0894 1.0897 1.0906 1.0903 1.2478 1.539 1.0044 1.0861 1.0869 1.4523 1.0884 1.4671 1.3169 1.3591 1.2365 1.0904 1.0881 1.3506 1.0891 1.0154 1.0871 0.974 1.0877 1.0861 1.0887 1.0884 1.0915 1.0903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 37 37 37 39 39 41 4 4 4 35 35 40 34 2 4 11 11 34 13 13 35 14 14 38 19 24 7 7 21 26 8 8 9 9 22 45 22 40 23 47 14 24 10 25 11 26 12 27 15 16 13 17 10 18 14 19 12 20 11 21 3 2 1 1 8 1 2 1 1 2 1 9 13 53 15 54 16 54 17 53 36 36 57 3 44 47 45 46 46 46 52 64 65 50 50 50 51 51 66 69 55 56 70 32 32 31 31 57 71 59 70 60 71 64 68 67 69 37 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 34 35 37 37 37 39 40 41 41 41 42 43 44 44 45 45 46 46 47 47 50 50 50 51 53 53 54 54 55 55 55 56 56 57 57 58 59 59 60 60 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 91 39 41 42 41 42 42 35 40 41 40 41 41 51 5 6 34 39 39 35 37 37 38 43 43 86 86 20 27 82 82 23 44 18 25 77 77 40 46 75 75 41 41 87 87 42 42 81 81 28 28 29 29 30 30 48 48 49 49 33 33 7 8 8 91 91 7 16 2 18 18 20 89 76 76 78 78 55 55 74 74 57 58 58 59 61 61 62 62 52 63 63 79 79 66 67 91 65 68 84 84 88 80 80 56 59 57 60 85 85 90 90 83 83 72 72 73 73 58 94.6816 96.894 94.5466 80.8543 87.6763 164.3933 96.7493 90.9344 96.2179 96.9097 100.3933 160.3329 104.8544 113.6896 100.3918 120.5828 119.8016 119.6129 119.0798 117.2895 123.6284 123.3338 118.1923 118.398 120.7789 119.931 123.7751 116.8165 120.7267 119.9782 120.7411 119.8982 120.3918 119.2002 119.8658 120.8435 120.2621 122.0914 121.0792 121.2973 123.034 119.1575 121.4437 120.934 123.9372 118.2062 121.3475 121.0341 120.4155 116.4749 117.0489 119.8612 120.4431 116.4482 117.6266 119.2689 120.3681 116.5338 117.0409 119.8689 123.6875 130.2973 128.486 93.5641 135.3976 129.6007 119.709 93.8383 130.1123 127.144 131.2049 109.7315 121.0771 121.2782 121.3886 120.9901 121.9603 118.741 120.5258 120.1835 121.2918 124.1907 114.4596 118.4431 118.4608 118.4542 118.9561 117.9574 126.4016 115.2254 118.3699 120.7259 119.9818 119.9108 120.5365 109.8265 119.612 122.7655 121.0457 121.3348 105.802 121.1656 121.2149 119.8343 117.071 117.177 119.7252 120.4803 121.8773 119.206 121.502 120.5082 120.1982 118.903 118.0091 118.4726 118.4427 164.022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 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 D192 39 39 41 41 42 42 37 41 42 37 37 39 39 42 42 37 39 41 35 40 41 4 40 41 4 35 41 4 4 35 35 40 40 51 34 2 34 34 39 39 11 39 11 34 35 35 37 37 13 37 13 13 35 35 38 38 43 43 14 38 24 86 86 19 86 86 7 7 27 7 7 20 26 82 82 21 82 82 8 8 44 8 8 23 9 9 25 9 9 18 45 77 77 22 77 77 40 40 46 22 46 22 40 40 47 75 75 23 75 75 14 41 41 14 14 24 24 10 87 87 11 42 42 11 26 12 81 81 1 8 13 76 76 15 78 78 16 55 55 16 16 54 54 17 74 74 36 36 58 58 36 57 3 3 46 52 65 79 79 64 79 79 50 50 67 50 50 66 50 51 51 68 51 51 65 69 84 84 66 84 84 56 80 80 57 85 85 59 90 90 60 83 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 2 3 3 4 7 7 7 7 7 7 7 7 8 8 8 8 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 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 19 19 19 20 20 20 20 20 21 21 21 37 37 44 44 44 45 45 45 46 46 46 46 46 46 46 47 47 47 50 50 50 50 50 50 51 51 55 55 56 56 56 56 56 56 57 57 57 57 57 57 58 59 59 59 59 59 59 60 60 60 60 60 60 64 64 64 67 67 67 68 68 68 69 69 37 37 37 37 37 37 39 39 39 41 41 41 41 41 41 42 42 42 4 4 4 35 35 35 40 40 40 41 41 41 41 41 41 34 51 5 11 11 11 11 34 34 39 39 13 13 13 13 35 35 37 37 37 37 14 14 14 14 43 43 19 19 19 24 24 24 20 20 20 27 27 27 21 21 21 26 26 26 23 23 23 44 44 44 18 18 18 25 25 25 22 22 22 45 45 45 22 22 22 40 40 46 46 46 23 23 23 47 47 47 24 24 24 41 41 41 41 25 25 25 26 26 26 42 42 27 27 27 91 91 53 53 53 54 54 54 54 54 54 55 55 55 55 53 53 53 57 57 57 57 58 58 59 59 63 63 64 64 64 65 65 65 66 66 66 67 67 67 91 65 65 65 68 68 68 66 66 66 69 69 69 70 70 70 71 71 71 70 70 70 71 71 8 91 8 91 8 91 7 7 7 2 18 2 18 2 18 20 20 20 5 5 5 8 8 8 16 16 16 1 18 1 18 1 18 7 59 6 20 27 20 27 3 3 1 1 23 44 23 44 2 2 1 91 1 91 18 25 18 25 89 89 87 25 87 30 18 30 26 42 42 21 33 33 81 27 81 49 20 49 17 29 29 53 76 76 24 41 41 19 48 48 28 16 28 78 54 78 15 28 28 2 2 55 54 55 29 13 29 74 53 74 30 10 30 1 2 1 2 48 14 48 49 12 49 1 1 33 11 33 58 58 61 47 61 62 46 62 62 45 62 52 63 52 63 61 44 61 66 67 66 67 91 91 65 68 88 88 80 70 80 32 32 59 31 60 31 71 85 85 37 32 56 32 70 90 90 31 31 57 83 71 83 72 68 72 73 69 73 72 64 72 73 67 36.9878 -159.0912 -44.3425 119.5784 125.0224 -71.0567 116.7814 -146.9724 22.4067 64.0213 -148.0027 -29.637 118.339 -72.8348 75.1412 -108.7941 -14.2793 28.2816 -62.8861 -159.9567 38.3955 132.5702 -135.66 34.9508 30.8625 -66.0514 142.4238 -159.9548 50.6266 -61.8968 148.6846 89.3387 -60.0799 -115.0037 -58.3405 -172.8539 178.1958 2.1019 -1.1972 -177.2911 163.3614 -17.2445 -18.0671 162.534 14.1001 -168.9751 -165.3692 11.5556 -179.1521 0.2815 -174.6228 28.5603 5.9343 -150.8827 -19.4075 172.7683 157.3676 -10.4566 -173.1864 3.7508 179.9303 -179.4126 0.1418 -178.6989 179.3899 1.0914 -176.3758 9.4023 -174.5952 176.6629 -2.9342 -179.2114 -179.78 179.6745 -0.4854 178.5627 -179.7108 -0.7373 177.3425 -2.1392 -179.0825 -177.3472 4.2961 -178.7345 -168.2033 6.8044 174.6178 168.3693 -10.0669 -178.0268 -178.5487 179.8232 1.6753 -179.6992 -179.8486 0.0746 -177.8909 0.3248 178.6138 70.5238 -107.6867 -179.3931 177.8709 -1.1376 179.0741 -179.7792 -0.3115 -179.7723 179.7632 -0.3881 178.7628 -174.8067 3.5549 -106.3317 32.0822 68.6031 -152.983 178.0158 -179.9528 -1.5411 -178.609 174.9624 -4.0477 2.9308 -171.2593 179.2033 179.7765 -0.6373 -53.0098 109.0065 -179.4691 178.7473 -1.1159 179.9134 179.6811 -0.0101 -179.9007 179.4459 -0.8601 -10.8651 169.7952 170.1212 -9.2185 179.4622 179.7497 -0.3871 -8.7049 177.3208 168.6393 -5.335 11.7282 -165.5281 71.8325 -108.1752 178.041 -1.355 -179.8635 -179.909 -0.1514 -179.2662 1.0196 179.8829 5.5904 -173.6446 179.6404 173.6281 -5.0328 -179.0448 24.9596 -0.716 -179.6087 179.2912 179.6245 -0.4308 179.5617 -179.6118 0.4652 179.6815 179.7631 -179.7007 -0.3142 179.9597 179.848 0.2023 -179.8209 179.0371 -1.1799 -179.9484 -179.5405 0.1082 179.8182 -179.7871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 SDD 6 28 29 30 31 32 33 48 49 61 62 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 44 45 46 47 50 53 54 55 56 57 59 60 64 65 66 67 68 69 70 71 6-31G** 4 5 34 35 36 37 38 39 40 41 42 43 51 52 58 63 6-31+G* 1 26 16 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 2 20.9300000 9.4450000 253.74958800 37.92284500 0.00000000 0.00000000 P - F 2 2 21.7600000 9.1780000 161.03681200 27.65129800 0.00000000 0.00000000 D - F 2 2 25.9000000 8.8350000 -24.43127600 -1.43425100 0.00000000 0.00000000 2 26 16 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 2 20.9300000 9.4450000 253.74958800 37.92284500 0.00000000 0.00000000 P - F 2 2 21.7600000 9.1780000 161.03681200 27.65129800 0.00000000 0.00000000 D - F 2 2 25.9000000 8.8350000 -24.43127600 -1.43425100 0.00000000 0.00000000 3 26 16 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 2 20.9300000 9.4450000 253.74958800 37.92284500 0.00000000 0.00000000 P - F 2 2 21.7600000 9.1780000 161.03681200 27.65129800 0.00000000 0.00000000 D - F 2 2 25.9000000 8.8350000 -24.43127600 -1.43425100 0.00000000 0.00000000 4 8 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 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 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 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 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 8 No pseudopotential on this center. 35 8 No pseudopotential on this center. 36 8 No pseudopotential on this center. 37 8 No pseudopotential on this center. 38 8 No pseudopotential on this center. 39 8 No pseudopotential on this center. 40 8 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 8 No pseudopotential on this center. 43 8 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 8 No pseudopotential on this center. 52 8 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 8 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 8 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 6 No pseudopotential on this center. 67 6 No pseudopotential on this center. 68 6 No pseudopotential on this center. 69 6 No pseudopotential on this center. 70 6 No pseudopotential on this center. 71 6 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 1 No pseudopotential on this center. 74 1 No pseudopotential on this center. 75 1 No pseudopotential on this center. 76 1 No pseudopotential on this center. 77 1 No pseudopotential on this center. 78 1 No pseudopotential on this center. 79 1 No pseudopotential on this center. 80 1 No pseudopotential on this center. 81 1 No pseudopotential on this center. 82 1 No pseudopotential on this center. 83 1 No pseudopotential on this center. 84 1 No pseudopotential on this center. 85 1 No pseudopotential on this center. 86 1 No pseudopotential on this center. 87 1 No pseudopotential on this center. 88 1 No pseudopotential on this center. 89 1 No pseudopotential on this center. 90 1 No pseudopotential on this center. 91 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 2609 DFT=T Ex+Corr=OHSE2PBE ExCW=0 ScaHFX= 0.130000 ScaDFX= 0.870000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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2.72091 2.72689 2.73516 2.73804 2.74220 2.74604 2.75054 2.75720 2.75878 2.76698 2.77185 2.78473 2.78693 2.79484 2.79811 2.80007 2.80654 2.81052 2.81668 2.81918 2.83397 2.83704 2.85165 2.88656 2.91248 2.91834 2.96019 2.97835 2.99519 3.00529 3.00631 3.00945 3.01465 3.02460 3.03310 3.04093 3.04790 3.05607 3.06750 3.07575 3.07732 3.08513 3.08953 3.09899 3.10434 3.11889 3.12441 3.12522 3.13451 3.14449 3.14984 3.16381 3.16579 3.17239 3.17748 3.18053 3.18085 3.18925 3.19308 3.19897 3.20180 3.20614 3.21225 3.21533 3.21848 3.22408 3.22574 3.22787 3.23241 3.23359 3.25797 3.31548 3.31674 3.31985 3.33433 3.33759 3.34392 3.35097 3.35194 3.38133 3.38485 3.39551 3.42567 3.43215 3.45649 3.46621 3.46901 3.47556 3.48395 3.49694 3.51559 3.51940 3.55178 3.64978 3.65849 3.70859 3.80616 3.81401 3.83362 3.83714 3.84778 3.88171 4.95484 4.96365 4.97211 4.97481 4.99688 5.00435 5.00921 5.01078 5.01474 5.02034 5.02440 5.02517 5.02729 5.04914 5.06365 5.06434 5.06721 5.08210 5.08853 5.10708 5.10787 40.04562 40.05313 40.09306 40.11336 40.11784 40.14990 40.18237 40.20503 40.24307 56.20052 56.27570 56.34104 14-A. 8.0052 4.8598 3.7780 10.0982 -313.1283 -338.2049 -334.0521 -17.0016 -2.1210 -13.5438 15.3335 -9.7431 -5.5904 -17.0016 -2.1210 -13.5438 387.0349 248.4396 141.1251 30.6459 47.7397 110.4114 54.5841 -33.9742 -45.8894 -117.9048 -27252.2796 -13654.9164 -10476.1483 -1015.7728 59.9394 -118.8937 -76.3543 -131.2750 -19.9062 -7629.0849 -6426.1940 -3820.8813 -295.0535 -92.6883 -16.7978 C41H31Fe3O16(14) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 915.9641000000009 AuxInfo=1/1/N:19,10,25,24,14,18,9,41,43,38;45,15,54,22,46,16,55,40,63,52;21,12,27,26,11,20,7,42,34,39;69,60,71,66,67,57,50,58,36;47,17,53,23,44,13,8,35,37;64,56,70,65,68,59,51;2;3;1;4,5/E:;;(9,10);(2,3)(4,5);(2,3)(4,5)(8,9);(2,3)(4,5);;;;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1,10.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9-1,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,9-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9-1;1.3,2.3,3.3,4.3,5.3,6.3,7-1;;;;/rA:91FeFeFeOOHC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHOOOOO3OO3O3OOC3C3C3C3HHC3OOC3C3C3C3C3OC3C3HHOC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;;;;;s7;;s8;s9;;;;s14;s10;s11;s12;s15s16;s13s17;s10s18;s14s19;s12s20;s11s21;s22;s23;s24;;;s27;s3s7;s2s8;s1;s1s8;s2s3s9;s1s7;s2s3s16;s1s2s18;s1s20;s9;s13;s15;s16;s17;s25;s26;s36;s3;s3;s44s47;s45s46;s46s52;;s50;s50;s51;;s53;s54;s55;s56;s32s56s59;s31s57s60;s57;s59;s60;s64s68;s67s69;s70;s71;s47;s17;s44;s15;s45;s56;s64;s21;s12;s69;s60;s67;s10;s19;s63;s43;s68;s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0515091 0.0302040 0.0278167 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1101 1103 1103 1103 1106 MxSgAt= 91 MxSgA2= 91. Grimme-D3 -0.0791389896 Grimme-D3 -0.0790350173 Grimme-D3 -0.0791019827 Grimme-D3 -0.0791654138 Grimme-D3 -0.0791255161 Grimme-D3 -0.0791102366 Grimme-D3 -0.0790950768 Grimme-D3 -0.0791194391 Grimme-D3 -0.0791214372 Grimme-D3 -0.0791295131 Grimme-D3 -0.0791480995 Grimme-D3 -0.0791688328 Grimme-D3 -0.0791783589 Grimme-D3 -0.0791901989 Grimme-D3 -0.0791908061 Grimme-D3 -0.0791893250 Grimme-D3 -0.0791863574 Grimme-D3 -0.0791871058 Grimme-D3 -0.0791871750 Grimme-D3 -0.0791864557 Grimme-D3 -0.0791864589 Grimme-D3 -0.0791861120 Grimme-D3 -0.0791864066 Grimme-D3 -0.0791863932 Grimme-D3 -0.0791868456 Grimme-D3 -0.0791871875 Grimme-D3 -0.0791876850 Grimme-D3 -0.0791879565 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= 73153 NPrTT= 374832 LenC2= 48134 LenP2D= 128308. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1146 RedAO= T EigKep= 3.88D-05 NBF= 1146 NBsUse= 1146 1.00D-06 EigRej= -1.00D+00 NBFU= 1146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1101 1103 1103 1103 1106 MxSgAt= 91 MxSgA2= 91. 1 open 1 1 1 -3154.50392030192 -3154.64806751621 -0.144147214285 -3121.54102202437 33.107045491839 -3144.30308108051 -22.762059056142 -3137.56439988449 6.738681196019 -3156.11253643837 -18.548136553882 -3155.63786926119 0.474667177179 -3148.48822052065 7.149648740542 -3155.34250950667 -6.854288986018 -3156.36016232795 -1.017652821276 -3156.50068680679 -0.140524478844 -3156.50746295513 -0.006776148339 -3156.51522566750 -0.007762712376 -3156.51935946289 -0.004133795388 -3156.51978447870 -0.000425015805 -3156.52020671265 -0.000422233948 -3156.52049826890 -0.000291556251 -3156.52080784160 -0.000309572701 -3156.52109559549 -0.000287753892 -3156.52121016800 -0.000114572516 -3156.52129370646 -0.000083538454 -3156.52144396425 -0.000150257792 -3156.52166661772 -0.000222653465 -3156.52172747815 -0.000060860431 -3156.52173774582 -0.000010267668 -3156.52179260599 -0.000054860169 -3156.52184464640 -0.000052040419 -3156.52187919482 -0.000034548411 -3156.52190041254 -0.000021217727 -3156.52191408144 -0.000013668901 -3156.52192878298 -0.000014701538 -3156.52193893730 -0.000010154316 -3156.52194137924 -0.000002441937 -3156.52194284853 -0.000001469298 -3156.52194446894 -0.000001620407 -3156.52194515566 -0.000000686716 -3156.52194539891 -0.000000243250 -3156.52194547289 -0.000000073986 -3156.52194555203 -0.000000079139 -3156.52194556339 -0.000000011363 -3156.52194561506 -0.000000051663 -3156.52194562724 -0.000000012189 -3156.52194562925 -0.000000002008 -3156.52194563042 -0.000000001171 -3156.52194563229 -0.000000001863 -3156.52194563947 -0.000000007181 -3156.52194563360 0.000000005870 -3156.52194563357 0.000000000027 -3156.52194563391 -0.000000000335 -3156.52194563380 0.000000000107 -3156.52194563361 0.000000000189 -3156.52194563371 -0.000000000098 -3156.52194563356 0.000000000149 -3156.52194563385 -0.000000000295 -3156.52194563359 0.000000000267 -3156.52194563367 -0.000000000087 -3156.52194563370 -0.000000000024 -3156.52194563 57 48.8002 2.981449289788e+03 -2.810374674558e+04 1.160281964396e+04 Using DIIS extrapolation, IDIIS= 1040. Two-electron integrals replicated using symmetry. IVT= 4520987 IEndB= 4520987 NGot= 2621440000 MDV= 2618433876 LenX= 2618433876 LenY= 2616941814 Requested convergence on RMS density matrix=1.00D-08 within 150 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. 48.8002 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 Fe Fe Fe O O H C C C C C C C C C C C C C C C C C C C C C H H H H H H O O O O O O O O O O C C C C H H C O O C C C C C O C C H H O 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 57 57 57 17 17 1 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 17 17 17 17 17 17 17 17 17 17 13 13 13 13 1 1 13 17 17 13 13 13 13 13 17 13 13 1 1 17 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00041 0.00045 0.00040 0.13627 0.02338 0.00098 0.00300 -0.00055 0.00378 -0.00079 0.00995 -0.00028 0.00776 0.00775 -0.00169 0.00104 0.00011 0.00185 0.00264 0.00186 0.00260 0.00617 0.00088 0.00730 -0.00057 0.00746 -0.00022 -0.00032 0.00000 -0.00026 0.00001 -0.00035 0.00018 0.05217 0.08641 0.05985 0.08169 0.15635 0.15710 0.14158 0.16138 0.09450 0.00331 0.00133 0.00308 0.00563 0.00031 0.00021 -0.00023 0.00141 0.07675 0.07375 0.00022 -0.00150 0.00367 -0.00200 0.00237 0.00210 0.00318 0.00009 0.00006 0.00024 0.00324 0.00323 0.00516 0.00009 0.00039 0.00583 -0.00010 -0.00153 0.00026 0.00024 0.00002 -0.00003 0.00004 -0.00001 0.00027 -0.00035 0.00023 -0.00037 -0.00024 0.00027 0.00001 -0.00001 0.00002 0.00029 -0.00025 -0.00006 0.00000 -0.00037 0.00003 0.00452 0.00499 0.00452 -6.35445 -1.09043 0.33723 0.25914 -0.04717 0.32688 -0.06864 0.86036 -0.02430 0.67069 0.67040 -0.14576 0.08988 0.00992 0.15961 0.22841 0.16070 0.22516 0.53342 0.07575 0.63097 -0.04958 0.64542 -0.01904 -0.10990 0.00118 -0.08974 0.00459 -0.12086 0.06148 -2.43291 -4.02954 -2.79105 -3.80922 -7.29059 -7.32553 -6.60206 -7.52528 -4.40654 -0.15435 0.11460 0.26607 0.48720 0.02703 0.07265 -0.07777 0.12179 -3.57903 -3.43905 0.01902 -0.12987 0.31708 -0.17255 0.20474 -0.09802 0.27481 0.00738 0.01910 0.08136 -0.15107 0.27960 0.44608 0.00787 0.03349 0.50416 -0.00843 -0.13249 0.02227 0.08419 0.00638 -0.00972 0.01468 -0.00489 0.09426 -0.11928 0.07830 -0.12707 -0.08133 0.09217 0.00489 -0.00208 0.00590 0.09849 -0.08640 -0.01900 -0.00060 -0.12679 0.00865 0.00161 0.00178 0.00161 -2.26743 -0.38909 0.12033 0.09247 -0.01683 0.11664 -0.02449 0.30700 -0.00867 0.23932 0.23922 -0.05201 0.03207 0.00354 0.05695 0.08150 0.05734 0.08034 0.19034 0.02703 0.22514 -0.01769 0.23030 -0.00679 -0.03921 0.00042 -0.03202 0.00164 -0.04313 0.02194 -0.86812 -1.43784 -0.99591 -1.35922 -2.60146 -2.61393 -2.35578 -2.68521 -1.57236 -0.05508 0.04089 0.09494 0.17384 0.00964 0.02592 -0.02775 0.04346 -1.27709 -1.22714 0.00679 -0.04634 0.11314 -0.06157 0.07306 -0.03497 0.09806 0.00263 0.00681 0.02903 -0.05391 0.09977 0.15917 0.00281 0.01195 0.17990 -0.00301 -0.04728 0.00795 0.03004 0.00228 -0.00347 0.00524 -0.00174 0.03364 -0.04256 0.02794 -0.04534 -0.02902 0.03289 0.00175 -0.00074 0.00211 0.03514 -0.03083 -0.00678 -0.00021 -0.04524 0.00309 0.00151 0.00166 0.00151 -2.11962 -0.36373 0.11249 0.08644 -0.01573 0.10904 -0.02289 0.28699 -0.00810 0.22372 0.22362 -0.04862 0.02998 0.00331 0.05324 0.07619 0.05361 0.07511 0.17793 0.02527 0.21047 -0.01654 0.21529 -0.00635 -0.03666 0.00039 -0.02994 0.00153 -0.04031 0.02051 -0.81153 -1.34411 -0.93099 -1.27062 -2.43188 -2.44354 -2.20221 -2.51016 -1.46986 -0.05149 0.03823 0.08875 0.16251 0.00902 0.02423 -0.02594 0.04063 -1.19383 -1.14714 0.00634 -0.04332 0.10577 -0.05756 0.06829 -0.03269 0.09167 0.00246 0.00637 0.02714 -0.05039 0.09326 0.14879 0.00263 0.01117 0.16817 -0.00281 -0.04419 0.00743 0.02808 0.00213 -0.00324 0.00490 -0.00163 0.03144 -0.03979 0.02612 -0.04239 -0.02713 0.03074 0.00163 -0.00069 0.00197 0.03285 -0.02882 -0.00634 -0.00020 -0.04229 0.00289 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 -0.342250 0.238366 -0.575441 -0.622123 -0.155997 -0.021142 0.035511 0.009308 -0.011103 -0.001847 -0.007591 -0.001413 -0.001764 -0.021507 -0.008358 -0.006628 -0.001818 -0.023035 -0.014793 -0.008266 -0.013167 -0.009898 -0.002948 -0.015107 -0.006380 -0.019570 -0.001658 -0.016523 -0.007184 0.002007 0.008355 -0.008984 -0.006014 -0.051146 -0.068870 0.115477 -0.036569 0.178513 0.166968 0.149296 0.176909 -0.124250 -0.010303 0.001409 -0.001160 0.002740 -0.000329 -0.006721 -0.005595 0.055130 0.024274 0.048986 0.000677 -0.002214 -0.001480 0.006836 0.019282 0.034568 0.030338 0.005125 0.001211 0.000243 0.003259 -0.006847 -0.011686 0.010603 0.011744 0.011811 0.005173 0.013040 0.006109 0.006853 0.004645 -0.000267 -0.002059 0.003602 -0.005964 -0.003123 0.000047 0.002554 -0.003547 -0.003339 0.003233 0.003264 0.010375 -0.002458 -0.005333 0.006558 -0.016732 0.019399 0.045933 -1.387719 -0.028610 1.352986 0.467850 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-0.001342484 0.001690694 -0.000391660 0.000984641 -0.000038553 -0.000952032 0.001865720 0.000057753 0.000922342 -0.001770980 0.001389408 -0.000271673 0.000864691 -0.000056984 -0.000937076 0.001799801 -0.002528258 -0.004007606 0.002287440 -0.005072613 -0.000567320 -0.004554973 -0.000291734 0.000961214 0.001299672 -0.005845828 0.003186632 -0.001164034 0.008900844 0.001935766 (Enter /opt/G09/g09d01/g09/l716.exe) 48.7962 48.7985 48.7979 48.8005 48.7986 48.7976 48.7980 48.7963 48.7961 48.7960 48.7956 48.7960 48.7958 48.7960 48.7959 48.7958 48.7958 48.7958 48.7958 48.7959 48.7959 48.7959 48.7959 48.7959 48.7959 48.7959 48.7959 open 1 1 1 -3156.52448232514 -3156.52448309807 -0.000000772929 -3156.52448283869 0.000000259382 -3156.52448302077 -0.000000182081 -3156.52448307591 -0.000000055146 -3156.52448310730 -0.000000031385 -3156.52448308061 0.000000026690 -3156.52448308034 0.000000000267 -3156.52448308074 -0.000000000398 -3156.52448308066 0.000000000078 -3156.52448308166 -0.000000001000 -3156.52448308114 0.000000000524 -3156.52448308124 -0.000000000100 -3156.52448308114 0.000000000095 -3156.52448308158 -0.000000000433 -3156.52448308155 0.000000000025 -3156.52448308137 0.000000000184 -3156.52448308125 0.000000000118 -3156.52448308 18 48.7959 2.981212211339e+03 -2.810359522459e+04 1.160301539198e+04 Using DIIS extrapolation, IDIIS= 1040. Two-electron integrals replicated using symmetry. IVT= 4520987 IEndB= 4520987 NGot= 2621440000 MDV= 2618433876 LenX= 2618433876 LenY= 2616941814 Requested convergence on RMS density matrix=1.00D-08 within 150 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. 48.7959 (Enter /opt/G09/g09d01/g09/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 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 Fe Fe Fe O O H C C C C C C C C C C C C C C C C C C C C C H H H H H H O O O O O O O O O O C C C C H H C O O C C C C C O C C H H O 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 57 57 57 17 17 1 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 17 17 17 17 17 17 17 17 17 17 13 13 13 13 1 1 13 17 17 13 13 13 13 13 17 13 13 1 1 17 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00040 0.00045 0.00041 0.14966 0.02737 0.00092 0.00314 0.00033 0.00390 -0.00060 0.00973 -0.00008 0.00771 0.00757 -0.00170 0.00139 0.00012 0.00238 0.00249 0.00316 0.00236 0.00627 0.00079 0.00707 -0.00052 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3.33239 3.33707 3.34064 3.34333 3.37654 3.38394 3.39037 3.41968 3.44040 3.45140 3.46046 3.46662 3.47052 3.47828 3.48519 3.50306 3.51167 3.53780 3.65031 3.65745 3.75143 3.79992 3.80781 3.82884 3.83428 3.84620 3.87322 4.95456 4.96294 4.97192 4.97606 5.00620 5.00734 5.01139 5.01619 5.01863 5.02374 5.02500 5.02983 5.04109 5.04783 5.05990 5.06904 5.07193 5.08593 5.09318 5.10593 5.11791 40.04229 40.05211 40.09197 40.10983 40.12028 40.14760 40.18667 40.21083 40.24385 56.20915 56.26736 56.34385 14-A. 2.66816557e+00 1.91939763e+00 1.51813854e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7818 4.8786 3.8587 9.2024 -313.6178 -337.9583 -333.4080 -15.2584 -2.0499 -12.7037 14.7102 -9.6303 -5.0800 -15.2584 -2.0499 -12.7037 334.3708 245.5684 145.7776 22.7186 43.5841 101.0040 51.7084 -31.4078 -47.7383 -119.6030 -27318.0152 -13666.2811 -10425.8097 -926.6660 37.0132 -102.8499 -83.0750 -131.8229 -4.0652 -7608.2347 -6433.2703 -3823.6325 -268.6439 -88.8550 -9.0472 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