Gaussian 09 GINC-KIMIK2153 JGONZALEZ IC EM64L-G09RevD.01 25-May-2016 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 7F) 6-31G(d) RwB97XD 6-31G(d) Scan #p opt=(modredundant,noeigentest) wb97xd/6-31G* nosymm scrf=(smd,solvent=butanone) 481.3062379999996 0 1 AuxInfo=1/0/N:52,56,64,48,44,60,34,23,12,37,26,15,28,17,6,36,25,14,33,22,11,31,20,9,32,21,10,2,5,4,3;69,40,41,72,39;1/E:(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)(29,30,31);;/CRV:7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29-1,30-1,31-1;;/rA:73Al5N4OOOCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HO3CCHHCHHHCHHHCHHHCHHHCHHHCHHHHCHHOH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3s9;s10;s11;s12;s12;s9s14;s15;s2;s17;s17;s17;s4s20;s21;s22;s23;s23;s20s25;s26;s2;s28;s28;s28;s5s31;s32;s33;s34;s34;s31s36;s37;s1;s39;s39s40;s40;s40;s22;s44;s44;s44;s33;s48;s48;s48;s36;s52;s52;s52;s25;s56;s56;s56;s11;s60;s60;s60;s14;s64;s64;s64;s41;s41;s69;s69;s69;s72;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25059.inp" -scrdir="/scratch/" chk=Scan-H2.chk nprocshared=12 mem=20GB #p opt=(modredundant,noeigentest) wb97xd/6-31G* nosymm scrf=(smd,solve 1/11=1,14=-1,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=32201,71=1,72=93,74=-58/1,2,3 4//1 5/5=2,38=5,53=93/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=32205,71=1,72=93,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=93/2 7/30=1/1,2,3,16 1/11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 IC B S 6 -0.250 1 72 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 27 14 16 16 16 12 1 1 12 12 12 12 1 12 12 1 12 1 1 12 12 12 12 1 12 12 1 12 1 1 12 12 12 12 1 12 12 1 16 12 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 12 1 1 16 1 26.9815413 14.0030740 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 5 2 0 0 0 0 1 1 0 0 0 0 1 0 0 1 0 1 1 0 0 0 0 1 0 0 1 0 1 1 0 0 0 0 1 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 1 1 1 1 1 1 2 2 2 3 4 5 6 6 6 9 9 10 11 11 12 12 14 14 15 17 17 17 20 20 21 22 22 23 23 25 25 26 28 28 28 31 31 32 33 33 34 34 36 36 37 39 39 40 40 40 41 41 44 44 44 48 48 48 52 52 52 56 56 56 60 60 60 64 64 64 69 69 69 72 2 3 4 5 39 72 6 17 28 10 21 32 7 8 9 10 15 11 12 60 13 14 15 64 16 18 19 20 21 26 22 23 44 24 25 26 56 27 29 30 31 32 37 33 34 48 35 36 37 52 38 40 41 41 42 43 68 69 45 46 47 49 50 51 53 54 55 57 58 59 61 62 63 65 66 67 70 71 72 73 2.0642 1.7742 1.8005 1.7775 2.0068 3.477 1.4898 1.4833 1.4891 1.3349 1.3507 1.3355 1.0932 1.0961 1.5026 1.4004 1.3941 1.4079 1.3897 1.5025 1.0877 1.3978 1.3895 1.5071 1.087 1.0934 1.0963 1.5022 1.402 1.3945 1.4089 1.3908 1.5025 1.0872 1.3947 1.3878 1.5064 1.0868 1.0937 1.0961 1.5021 1.4001 1.3938 1.4074 1.3898 1.5026 1.0876 1.3977 1.3897 1.5072 1.087 1.4471 1.4486 1.4577 1.0841 1.0819 1.0861 1.506 1.0936 1.093 1.092 1.0947 1.0939 1.0923 1.0949 1.0944 1.0926 1.0949 1.0941 1.0924 1.0941 1.0945 1.0923 1.095 1.0942 1.0926 1.095 1.0942 1.4028 0.9686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Scan|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 2 2 2 3 3 3 4 4 5 1 1 1 6 6 17 1 1 1 2 2 2 7 7 8 6 6 10 3 3 9 10 10 12 11 11 13 12 12 15 9 9 14 2 2 2 18 18 19 17 17 21 4 4 20 21 21 23 22 22 24 23 23 26 20 20 25 2 2 2 29 29 30 28 28 32 5 5 31 32 32 34 33 33 35 34 34 37 31 31 36 1 1 39 39 41 41 42 39 39 40 40 68 22 22 22 45 45 46 33 33 33 49 49 50 36 36 36 53 53 54 25 25 25 57 57 58 11 11 11 61 61 62 14 14 14 65 65 66 41 41 41 70 70 71 69 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 17 17 17 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 28 28 28 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 37 37 37 39 39 40 40 40 40 40 41 41 41 41 41 44 44 44 44 44 44 48 48 48 48 48 48 52 52 52 52 52 52 56 56 56 56 56 56 60 60 60 60 60 60 64 64 64 64 64 64 69 69 69 69 69 69 72 3 4 5 4 5 39 5 39 39 6 17 28 17 28 28 10 21 32 7 8 9 8 9 9 10 15 15 9 11 11 12 60 60 13 14 14 15 64 64 14 16 16 18 19 20 19 20 20 21 26 26 20 22 22 23 44 44 24 25 25 26 56 56 25 27 27 29 30 31 30 31 31 32 37 37 31 33 33 34 48 48 35 36 36 37 52 52 36 38 38 40 41 42 43 42 43 43 68 69 68 69 69 45 46 47 46 47 47 49 50 51 50 51 51 53 54 55 54 55 55 57 58 59 58 59 59 61 62 63 62 63 63 65 66 67 66 67 67 70 71 72 71 72 72 73 92.1597 93.0481 91.8648 120.9102 120.9628 85.7733 117.6243 90.0433 87.1844 109.4126 109.2699 109.6074 109.3467 109.6336 109.556 133.4019 132.1843 133.4247 107.226 108.6367 113.502 107.3269 109.8701 110.0594 119.9022 120.1863 119.8975 121.8388 118.7147 119.445 118.9833 119.1921 121.8233 118.5814 122.3914 119.0254 117.6422 120.8325 121.5253 121.6341 118.7357 119.6302 107.3552 108.7581 114.1515 107.1393 109.355 109.8272 121.2829 118.5589 120.0781 121.8071 119.2889 118.9038 119.1169 120.8489 120.0241 118.3019 122.6736 119.0245 117.2975 120.977 121.7202 121.8525 118.5291 119.6174 107.1445 108.7021 113.1769 107.3987 110.0778 110.1359 119.6183 120.4071 119.9705 121.6079 118.9532 119.4351 118.9398 119.3068 121.7534 118.5381 122.4522 119.0077 117.6114 120.8433 121.545 121.5889 118.7173 119.6927 128.3523 145.8381 113.3662 112.92 120.1309 118.5744 117.5093 111.8224 117.3512 118.4438 122.0796 114.9198 110.8126 112.2821 110.3784 107.3653 108.0659 107.7696 111.1277 111.1321 110.9397 106.7928 108.0501 108.643 111.3511 111.351 111.1673 107.2049 107.7147 107.8595 111.2907 111.2766 111.1893 107.1418 107.7681 107.9885 111.3015 111.0229 110.9474 106.5142 108.4864 108.4073 111.3237 111.4088 111.1489 107.1268 107.7211 107.9182 108.693 107.1081 113.3351 107.4228 111.7429 108.2708 105.8135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A146 A147 2 2 1 1 39 39 3 3 -1 -2 177.933 estimate D2E/DX2|estimate D2E/DX2 177.6325 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 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 3 3 3 4 4 4 5 5 5 6 6 17 17 28 28 2 4 5 39 2 3 5 39 2 3 4 39 3 3 4 4 5 5 1 1 1 17 17 17 28 28 28 1 1 1 6 6 6 28 28 28 1 1 1 6 6 6 17 17 17 1 1 1 1 1 1 2 2 7 7 8 8 6 6 15 15 6 6 10 10 3 3 9 9 10 10 60 60 10 10 10 12 12 12 11 11 13 13 12 12 64 64 12 12 12 15 15 15 2 2 18 18 19 19 17 17 26 26 17 17 21 21 4 4 20 20 21 21 44 44 21 21 21 23 23 23 22 22 24 24 23 23 56 56 23 23 23 26 26 26 2 2 29 29 30 30 28 28 37 37 28 28 32 32 5 5 31 31 32 32 48 48 32 32 32 34 34 34 33 33 35 35 34 34 52 52 34 34 34 37 37 37 1 1 1 1 42 42 43 43 39 39 39 40 40 40 68 68 68 41 70 71 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 33 33 34 34 34 34 36 36 36 36 36 36 36 36 36 36 39 39 39 39 40 40 40 40 41 41 41 41 41 41 41 41 41 69 69 69 2 2 2 2 2 2 2 2 2 39 39 39 39 39 39 3 3 3 3 4 4 4 4 5 5 5 5 39 39 39 39 39 39 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 10 10 21 21 32 32 9 9 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 12 12 12 12 60 60 60 60 60 60 14 14 14 14 15 15 15 15 64 64 64 64 64 64 20 20 20 20 20 20 21 21 21 21 26 26 26 26 22 22 22 22 23 23 23 23 44 44 44 44 44 44 25 25 25 25 26 26 26 26 56 56 56 56 56 56 31 31 31 31 31 31 32 32 32 32 37 37 37 37 33 33 33 33 34 34 34 34 48 48 48 48 48 48 36 36 36 36 37 37 37 37 52 52 52 52 52 52 40 40 41 41 41 41 41 41 69 69 69 69 69 69 69 69 69 72 72 72 6 17 28 6 17 28 6 17 28 40 41 40 41 40 41 10 10 10 10 21 21 21 21 32 32 32 32 40 41 40 41 40 41 7 8 9 7 8 9 7 8 9 18 19 20 18 19 20 18 19 20 29 30 31 29 30 31 29 30 31 9 11 20 22 31 33 10 15 10 15 10 15 3 11 3 11 14 16 14 16 12 60 12 60 13 14 13 14 61 62 63 61 62 63 15 64 15 64 9 16 9 16 65 66 67 65 66 67 21 26 21 26 21 26 4 22 4 22 25 27 25 27 23 44 23 44 24 25 24 25 45 46 47 45 46 47 26 56 26 56 20 27 20 27 57 58 59 57 58 59 32 37 32 37 32 37 5 33 5 33 36 38 36 38 34 48 34 48 35 36 35 36 49 50 51 49 50 51 37 52 37 52 31 38 31 38 53 54 55 53 54 55 42 43 68 69 68 69 68 69 70 71 72 70 71 72 70 71 72 73 73 73 -39.5593 80.1303 -159.806 -160.6768 -40.9872 79.0765 81.5283 -158.7821 -38.7184 77.8467 170.9132 -162.8144 -69.7479 -41.7933 51.2732 1.5123 96.3653 -91.962 -176.1202 8.1204 -86.2306 101.8269 -171.3286 -1.146 92.495 -95.567 175.8589 118.7879 -148.5724 -120.2121 -27.5724 -2.554 90.0858 -57.9021 -173.6002 63.6226 -177.5445 66.7574 -56.0198 62.3285 -53.3695 -176.1467 -58.7744 -174.3822 62.603 60.9558 -54.652 -177.6668 -178.8697 65.5225 -57.4923 -57.2664 -173.0389 64.2587 -177.3783 66.8491 -55.8532 62.6225 -53.15 -175.8524 18.2477 -161.3032 9.0979 -171.0379 20.9643 -158.3232 -46.4111 134.9504 73.624 -105.0146 -168.4005 12.9609 1.8136 -178.6387 -179.5439 0.0039 177.9336 -2.0206 -0.7051 179.3407 -179.8579 0.5358 0.5802 -179.0261 179.9891 -0.5019 -0.4154 179.0936 -58.9732 59.4973 -179.8823 121.4321 -120.0974 0.523 -0.1717 179.8009 179.3352 -0.6923 0.7807 -179.2655 -179.1916 0.7622 -66.0247 53.4876 173.8853 113.9468 -126.5409 -6.1432 -46.9398 136.3133 73.3254 -103.4215 -169.3723 13.8808 6.4085 -173.4562 -176.8934 3.2419 175.2265 -4.4126 -1.5607 178.8001 177.3851 -3.7712 -2.7467 176.097 -179.4464 0.5717 1.7001 -178.2817 -54.8339 65.2205 -174.511 123.9993 -115.9462 4.3223 1.1233 -179.6994 -178.8584 0.3189 -0.6277 179.0076 -179.7985 -0.1631 -66.3352 53.0855 173.5102 112.8053 -127.774 -7.3493 -47.3811 133.3568 72.4797 -106.7824 -169.2839 11.454 1.4853 -179.2305 -179.2494 0.0348 178.8414 -1.5316 -0.4181 179.2089 179.6128 -0.4168 0.3095 -179.7201 -179.7786 -0.2933 0.2517 179.737 -66.1884 52.5898 173.5775 113.7811 -127.4406 -6.453 -0.0744 -179.879 179.4086 -0.3961 0.4332 -179.1902 -179.7637 0.6129 -64.3283 55.2623 175.5588 115.8748 -124.5345 -4.238 -107.7342 29.0655 133.1025 -2.7977 -1.1466 153.6875 -158.6998 -3.8657 86.4082 -157.8148 -38.4726 156.1847 -88.0383 31.304 -48.1642 67.6128 -173.045 72.9078 -50.3104 -168.4186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T 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. NBasis= 631 RedAO= T EigKep= 2.88D-04 NBF= 631 NBsUse= 631 1.00D-06 EigRej= -1.00D+00 NBFU= 631 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 438 on scan point 7 out of 7 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00085 0.00098 0.00156 0.00216 0.00252 0.00354 0.00438 0.00555 0.00738 0.00861 0.00921 0.01089 0.01287 0.01455 0.01535 0.01556 0.01570 0.01588 0.01607 0.01641 0.01657 0.01672 0.01768 0.01846 0.02034 0.02125 0.02140 0.02159 0.02171 0.02174 0.02186 0.02194 0.02213 0.02247 0.02263 0.02325 0.02386 0.02482 0.02567 0.02666 0.02769 0.02867 0.03401 0.03859 0.04187 0.04437 0.04725 0.04801 0.05205 0.05307 0.05516 0.05718 0.05802 0.06234 0.06479 0.06574 0.06732 0.06819 0.07029 0.07084 0.07090 0.07103 0.07157 0.07168 0.07201 0.07223 0.07255 0.07330 0.07449 0.07761 0.08148 0.08886 0.09543 0.09717 0.09868 0.10057 0.10776 0.11312 0.11500 0.11653 0.11879 0.11978 0.13115 0.14604 0.15054 0.15663 0.15701 0.15856 0.15929 0.15966 0.15986 0.15996 0.15999 0.16006 0.16012 0.16013 0.16016 0.16024 0.16027 0.16029 0.16039 0.16059 0.16100 0.16115 0.16167 0.16221 0.16337 0.16580 0.16728 0.17155 0.17907 0.18221 0.19471 0.20334 0.21556 0.22631 0.23120 0.23455 0.23537 0.23550 0.23644 0.23672 0.23849 0.23923 0.24256 0.24699 0.24963 0.25039 0.25104 0.25223 0.25471 0.25731 0.26099 0.26430 0.27664 0.29136 0.30242 0.31195 0.31398 0.31534 0.31740 0.31776 0.31905 0.32066 0.32231 0.32553 0.32978 0.33369 0.33779 0.34001 0.34115 0.34131 0.34173 0.34250 0.34259 0.34274 0.34282 0.34325 0.34349 0.34386 0.34420 0.34459 0.34500 0.34533 0.34551 0.34555 0.34568 0.34593 0.34651 0.34690 0.34780 0.34822 0.34945 0.34962 0.35096 0.35121 0.35154 0.35163 0.35187 0.35325 0.35400 0.35591 0.35832 0.36727 0.36882 0.37644 0.39184 0.40147 0.40469 0.40952 0.42209 0.43447 0.44001 0.44471 0.44786 0.45437 0.45638 0.45884 0.46460 0.46674 0.46987 0.47036 0.47087 0.47435 0.50215 0.52580 0.54465 0.55255 0.57524 0.61138 0.91309 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 RFO step: Lambda=-1.08323467D-05. 1 2 1 0.00006390 0.00000002 0.00000010 0.00000021 0.00000021 0.00000001 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 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 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 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 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 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 3.95034 3.43077 3.48793 3.47561 3.90162 3.73603 2.82607 2.82013 2.80600 2.50339 2.51768 2.50985 2.06567 2.07549 2.84312 2.66237 2.63943 2.67253 2.62874 2.84256 2.05952 2.64631 2.63098 2.85121 2.05860 2.06550 2.07491 2.83628 2.66081 2.63155 2.66724 2.63763 2.84518 2.05856 2.64167 2.63810 2.85157 2.05787 2.06849 2.07705 2.85516 2.66393 2.64316 2.67886 2.62651 2.84384 2.05910 2.64427 2.62719 2.85091 2.05873 2.73106 2.72772 2.76811 2.05129 2.04803 2.05246 2.87447 2.07076 2.07302 2.06791 2.07377 2.07048 2.06851 2.07364 2.07244 2.06915 2.07334 2.07100 2.06880 2.07231 2.07203 2.06882 2.07384 2.07262 2.06921 2.06019 2.05630 2.72452 1.84089 1.68134 1.59992 1.57042 1.67440 1.66749 1.54212 2.93483 1.53439 1.56183 1.86823 1.96871 1.92369 1.90124 1.90787 1.89334 2.20926 2.09955 2.27664 1.86166 1.88989 1.98353 1.87948 1.92218 1.92333 2.08634 2.10067 2.09592 2.12596 2.08440 2.07276 2.08359 2.07308 2.12650 2.06997 2.13803 2.07514 2.04947 2.10865 2.12506 2.12648 2.07111 2.08558 1.85922 1.89803 1.97734 1.88167 1.90362 1.93998 2.04331 2.14031 2.09902 2.09380 2.10704 2.08179 2.07349 2.08197 2.12767 2.06760 2.13840 2.07716 2.05626 2.10790 2.11901 2.11738 2.07714 2.08867 1.86365 1.88732 2.01855 1.86438 1.92252 1.90113 2.15009 2.04329 2.08909 2.15009 2.06479 2.06770 2.09200 2.07847 2.11270 2.07041 2.13415 2.07857 2.04627 2.11274 2.12416 2.13702 2.06649 2.07967 2.19561 1.99065 1.97086 1.98152 2.08479 2.07775 2.05439 1.96492 1.94923 2.07812 2.11218 2.04638 1.94352 1.94511 1.93789 1.85728 1.89210 1.88479 1.94357 1.94395 1.93727 1.86588 1.87723 1.89289 1.94817 1.94654 1.94061 1.86652 1.87749 1.88080 1.94543 1.94459 1.94226 1.86829 1.87650 1.88325 1.94240 1.93968 1.94089 1.85776 1.88906 1.89101 1.94767 1.94668 1.94346 1.86574 1.87696 1.87944 1.94062 1.95720 1.88903 1.91126 1.90417 1.85902 1.91786 3.22346 3.14018 -0.47139 1.61951 -2.54458 -2.14972 -0.05882 2.06027 1.19666 -2.99563 -0.87653 1.21185 2.41690 -2.95712 -1.75207 -0.86281 0.34224 -0.33605 1.27576 -1.91723 2.80696 -0.84468 -2.52971 0.86361 2.21531 0.55514 2.23697 -1.15618 -2.50510 1.66027 2.89065 -2.94736 -1.71697 -0.00753 1.22286 -1.04476 -3.06324 1.07676 3.10476 1.08628 -1.05690 1.03866 -0.97982 -3.12300 -1.22158 3.03781 0.87138 0.85018 -1.17361 2.94314 2.92538 0.90159 -1.26484 -1.15210 3.13034 0.99391 3.08228 1.08154 -1.05489 1.01126 -0.98948 -3.12592 0.61948 -2.53479 0.95391 -2.15188 -0.22716 2.95231 -0.97032 2.19526 1.11713 -2.00048 -3.09501 0.07057 0.02489 -3.10411 -3.14063 0.01356 3.09927 -0.03819 -0.01820 3.12752 -3.13109 0.01576 -0.00179 -3.13812 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2.19530 1.11712 -2.00044 -3.09503 0.07059 0.02496 -3.10405 -3.14060 0.01358 3.09923 -0.03824 -0.01820 3.12751 -3.13112 0.01573 -0.00181 -3.13815 -3.13678 -0.00605 -0.00061 3.13013 -1.04855 1.01874 3.12701 2.09843 -2.11746 -0.00919 0.00195 3.14041 3.13265 -0.01207 0.01026 -3.13549 -3.12818 0.00926 -1.16394 0.92159 3.02166 1.97439 -2.22327 -0.12319 -1.03095 2.14597 1.03651 -2.06976 3.10884 0.00257 0.07466 -3.10223 -3.10138 0.00491 3.09684 -0.04266 -0.00833 3.13536 3.10734 -0.02405 0.00132 -3.13007 -3.13877 -0.00444 -0.00767 3.12667 -1.04774 1.02323 3.12525 2.10439 -2.10782 -0.00580 0.00122 3.13663 3.13552 -0.01226 0.00522 -3.13849 -3.13015 0.00933 -1.25296 0.83288 2.93556 1.88223 -2.31512 -0.21244 -0.57425 2.60827 1.54037 -1.56030 -2.70333 0.47919 0.09326 -3.08627 -3.09029 0.01337 3.08412 -0.05797 -0.01804 3.12305 3.10563 -0.04217 0.00009 3.13548 -3.13977 -0.00991 0.00815 3.13800 -1.17993 0.90119 3.01228 1.95539 -2.24668 -0.13559 0.00578 -3.13212 3.13559 -0.00232 0.00834 -3.13275 -3.13697 0.00513 -1.15043 0.93632 3.03609 1.99502 -2.20142 -0.10165 -2.58709 -0.19095 2.26086 -0.08396 -0.00319 2.80669 -2.75328 0.05660 2.56097 -1.57579 0.46979 -2.55917 -0.41276 1.63283 0.25649 2.40291 -1.83469 1.57126 -0.54265 -2.60414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000337 0.000064 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.298754e-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 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 1 1 1 1 1 1 2 2 2 3 4 5 6 6 6 9 9 10 11 11 12 12 14 14 15 17 17 17 20 20 21 22 22 23 23 25 25 26 28 28 28 31 31 32 33 33 34 34 36 36 37 39 39 40 40 40 41 41 44 44 44 48 48 48 52 52 52 56 56 56 60 60 60 64 64 64 69 69 69 72 2 3 4 5 39 72 6 17 28 10 21 32 7 8 9 10 15 11 12 60 13 14 15 64 16 18 19 20 21 26 22 23 44 24 25 26 56 27 29 30 31 32 37 33 34 48 35 36 37 52 38 40 41 41 42 43 68 69 45 46 47 49 50 51 53 54 55 57 58 59 61 62 63 65 66 67 70 71 72 73 2.0904 1.8155 1.8457 1.8392 2.0646 1.977 1.4955 1.4923 1.4849 1.3247 1.3323 1.3282 1.0931 1.0983 1.5045 1.4089 1.3967 1.4142 1.3911 1.5042 1.0899 1.4004 1.3923 1.5088 1.0894 1.093 1.098 1.5009 1.408 1.3926 1.4114 1.3958 1.5056 1.0893 1.3979 1.396 1.509 1.089 1.0946 1.0991 1.5109 1.4097 1.3987 1.4176 1.3899 1.5049 1.0896 1.3993 1.3902 1.5086 1.0894 1.4452 1.4434 1.4648 1.0855 1.0838 1.0861 1.5211 1.0958 1.097 1.0943 1.0974 1.0957 1.0946 1.0973 1.0967 1.0949 1.0972 1.0959 1.0948 1.0966 1.0965 1.0948 1.0974 1.0968 1.095 1.0902 1.0881 1.4418 0.9742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.018|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0019|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-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 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 2 2 2 3 3 3 4 4 5 1 1 1 6 6 17 1 1 1 2 2 2 7 7 8 6 6 10 3 3 9 10 10 12 11 11 13 12 12 15 9 9 14 2 2 2 18 18 19 17 17 21 4 4 20 21 21 23 22 22 24 23 23 26 20 20 25 2 2 2 29 29 30 28 28 32 5 5 31 32 32 34 33 33 35 34 34 37 31 31 36 1 1 39 39 41 41 42 39 39 40 40 68 22 22 22 45 45 46 33 33 33 49 49 50 36 36 36 53 53 54 25 25 25 57 57 58 11 11 11 61 61 62 14 14 14 65 65 66 41 41 41 70 70 71 69 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 17 17 17 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 28 28 28 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 37 37 37 39 39 40 40 40 40 40 41 41 41 41 41 44 44 44 44 44 44 48 48 48 48 48 48 52 52 52 52 52 52 56 56 56 56 56 56 60 60 60 60 60 60 64 64 64 64 64 64 69 69 69 69 69 69 72 3 4 5 4 5 39 5 39 39 6 17 28 17 28 28 10 21 32 7 8 9 8 9 9 10 15 15 9 11 11 12 60 60 13 14 14 15 64 64 14 16 16 18 19 20 19 20 20 21 26 26 20 22 22 23 44 44 24 25 25 26 56 56 25 27 27 29 30 31 30 31 31 32 37 37 31 33 33 34 48 48 35 36 36 37 52 52 36 38 38 40 41 42 43 42 43 43 68 69 68 69 69 45 46 47 46 47 47 49 50 51 50 51 51 53 54 55 54 55 55 57 58 59 58 59 59 61 62 63 62 63 63 65 66 67 66 67 67 70 71 72 71 72 72 73 96.3337 91.6688 89.9785 95.9359 95.5403 88.3569 168.1531 87.9142 89.4861 107.0416 112.7987 110.2195 108.9331 109.3127 108.4802 126.5811 120.2952 130.4421 106.6651 108.2827 113.6481 107.6862 110.1326 110.1986 119.5386 120.3596 120.0875 121.8085 119.4273 118.7603 119.3806 118.7789 121.8397 118.6004 122.4998 118.897 117.4259 120.8169 121.757 121.8385 118.6659 119.4952 106.5255 108.7494 113.293 107.8115 109.0691 111.1528 117.0733 122.6307 120.265 119.966 120.7246 119.278 118.8023 119.2883 121.9067 118.4645 122.5215 119.0127 117.8147 120.7738 121.4104 121.3167 119.0112 119.6719 106.7795 108.1356 115.6545 106.8214 110.1525 108.9268 123.1909 117.0721 119.6958 123.1912 118.3039 118.4705 119.8628 119.0873 121.0489 118.6258 122.2776 119.0932 117.2427 121.0513 121.7057 122.4424 118.4011 119.1565 125.7994 114.0557 112.922 113.5326 119.4495 119.0466 117.7079 112.5814 111.6829 119.0673 121.0193 117.2492 111.3554 111.4466 111.0327 106.414 108.4096 107.9902 111.3586 111.3804 110.9977 106.9071 107.5575 108.4546 111.6221 111.5286 111.1886 106.9439 107.5723 107.7622 111.4649 111.4169 111.2835 107.0454 107.5153 107.9025 111.2912 111.1355 111.2048 106.442 108.2353 108.3469 111.593 111.5366 111.3519 106.8993 107.542 107.6839 111.1895 112.1394 108.2334 109.507 109.101 106.514 109.8851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0014|-DE/DX = -0.0009|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0015|-DE/DX = -0.0002|-DE/DX = 0.0008|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0016|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = 0.0 A146 2 1 39 3 -1 184.6906 -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 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 3 3 3 4 4 4 5 5 5 6 6 17 17 28 28 2 4 5 39 2 3 5 39 2 3 4 39 3 3 4 4 5 5 1 1 1 17 17 17 28 28 28 1 1 1 6 6 6 28 28 28 1 1 1 6 6 6 17 17 17 1 1 1 1 1 1 2 2 7 7 8 8 6 6 15 15 6 6 10 10 3 3 9 9 10 10 60 60 10 10 10 12 12 12 11 11 13 13 12 12 64 64 12 12 12 15 15 15 2 2 18 18 19 19 17 17 26 26 17 17 21 21 4 4 20 20 21 21 44 44 21 21 21 23 23 23 22 22 24 24 23 23 56 56 23 23 23 26 26 26 2 2 29 29 30 30 28 28 37 37 28 28 32 32 5 5 31 31 32 32 48 48 32 32 32 34 34 34 33 33 35 35 34 34 52 52 34 34 34 37 37 37 1 1 1 1 42 42 43 43 39 39 39 40 40 40 68 68 68 41 70 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 33 33 34 34 34 34 36 36 36 36 36 36 36 36 36 36 39 39 39 39 40 40 40 40 41 41 41 41 41 41 41 41 41 69 69 2 2 2 2 2 2 2 2 2 39 39 39 39 39 39 3 3 3 3 4 4 4 4 5 5 5 5 39 39 39 39 39 39 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 10 10 21 21 32 32 9 9 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 12 12 12 12 60 60 60 60 60 60 14 14 14 14 15 15 15 15 64 64 64 64 64 64 20 20 20 20 20 20 21 21 21 21 26 26 26 26 22 22 22 22 23 23 23 23 44 44 44 44 44 44 25 25 25 25 26 26 26 26 56 56 56 56 56 56 31 31 31 31 31 31 32 32 32 32 37 37 37 37 33 33 33 33 34 34 34 34 48 48 48 48 48 48 36 36 36 36 37 37 37 37 52 52 52 52 52 52 40 40 41 41 41 41 41 41 69 69 69 69 69 69 69 69 69 72 72 6 17 28 6 17 28 6 17 28 40 41 40 41 40 41 10 10 10 10 21 21 21 21 32 32 32 32 40 41 40 41 40 41 7 8 9 7 8 9 7 8 9 18 19 20 18 19 20 18 19 20 29 30 31 29 30 31 29 30 31 9 11 20 22 31 33 10 15 10 15 10 15 3 11 3 11 14 16 14 16 12 60 12 60 13 14 13 14 61 62 63 61 62 63 15 64 15 64 9 16 9 16 65 66 67 65 66 67 21 26 21 26 21 26 4 22 4 22 25 27 25 27 23 44 23 44 24 25 24 25 45 46 47 45 46 47 26 56 26 56 20 27 20 27 57 58 59 57 58 59 32 37 32 37 32 37 5 33 5 33 36 38 36 38 34 48 34 48 35 36 35 36 49 50 51 49 50 51 37 52 37 52 31 38 31 38 53 54 55 53 54 55 42 43 68 69 68 69 68 69 70 71 72 70 71 72 70 71 72 73 73 -27.0086 92.791 -145.7937 -123.17 -3.3704 118.0449 68.5635 -171.6369 -50.2217 69.4339 138.478 -169.4303 -100.3862 -49.4352 19.6089 -19.2542 73.0956 -109.8493 160.8267 -48.3967 -144.942 49.481 126.9281 31.8074 128.1688 -66.244 -143.5319 95.1262 165.6223 -168.8713 -98.3752 -0.4315 70.0646 -59.8602 -175.5108 61.694 177.8897 62.2391 -60.5561 59.511 -56.1397 -178.9348 -69.9915 174.0538 49.9266 48.7115 -67.2431 168.6296 167.6121 51.6575 -72.4698 -66.0105 179.3555 56.9468 176.6019 61.9679 -60.4408 57.9408 -56.6931 -179.1018 35.4936 -145.2326 54.6549 -123.2937 -13.0155 169.1547 -55.5951 125.7794 64.0066 -114.6189 -177.331 4.0435 1.4259 -177.8525 -179.9448 0.7768 177.575 -2.1883 -1.0429 179.1938 -179.3983 0.9028 -0.1023 -179.8012 -179.7244 -0.3464 -0.0351 179.343 -60.0686 58.3779 179.1724 120.2402 -121.3132 -0.5187 0.1103 179.931 179.4866 -0.6927 0.589 -179.6496 -179.2299 0.5315 -66.7003 52.791 173.1165 113.1125 -127.3962 -7.0707 -59.0696 122.9539 59.3866 -118.5899 178.123 0.1466 4.2757 -177.746 -177.6974 0.2809 177.4365 -2.4432 -0.4773 179.643 178.0391 -1.3738 0.0765 -179.3363 -179.838 -0.2553 -0.4413 179.1415 -60.0364 58.6214 179.0569 120.5697 -120.7725 -0.337 0.0703 179.7164 179.6509 -0.703 0.2991 -179.822 -179.3445 0.5343 -71.7898 47.7196 168.1947 107.8433 -132.6472 -12.1721 -32.9029 149.4416 88.2555 -89.4 -154.8904 27.4541 5.3424 -176.8312 -177.0609 0.7655 176.7082 -3.3212 -1.0332 178.9374 177.9396 -2.4155 0.0055 179.6504 -179.8956 -0.5681 0.4666 179.7941 -67.6035 51.6351 172.5919 112.0371 -128.7244 -7.7676 0.3313 -179.458 179.6558 -0.1335 0.4776 -179.4928 -179.7345 0.2951 -65.912 53.6504 173.9582 114.3082 -126.1294 -5.8216 -148.2313 -10.943 129.531 -4.8151 -0.1817 160.8137 -157.7516 3.2438 146.7397 -90.2789 26.9232 -146.6233 -23.6418 93.5603 14.7042 137.6856 -105.1123 90.0275 -31.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0012|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 7 Grimme-D2 -0.0725834374 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 481.3062379999996 AuxInfo=1/0/N:52,56,64,48,44,60,34,23,12,37,26,15,28,17,6,36,25,14,33,22,11,31,20,9,32,21,10,2,5,4,3;69,40,41,72,39;1/E:(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)(29,30,31);;/CRV:7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29-1,30-1,31-1;;/rA:73Al5N4OOOCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HO3CCHHCHHHCHHHCHHHCHHHCHHHCHHHHCHHOH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3s9;s10;s11;s12;s12;s9s14;s15;s2;s17;s17;s17;s4s20;s21;s22;s23;s23;s20s25;s26;s2;s28;s28;s28;s5s31;s32;s33;s34;s34;s31s36;s37;s1;s39;s39s40;s40;s40;s22;s44;s44;s44;s33;s48;s48;s48;s36;s52;s52;s52;s25;s56;s56;s56;s11;s60;s60;s60;s14;s64;s64;s64;s41;s41;s69;s69;s69;s72;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0964615 0.0945186 0.0781918 -19.24346 -14.49382 -10.36542 -10.35265 -10.34810 -10.34163 -10.34091 -10.34091 -10.32876 -10.32862 -10.32822 -10.29712 -10.29574 -10.29370 -10.29254 -10.29241 -10.29175 -10.29149 -10.29133 -10.29083 -10.28856 -10.28733 -10.28695 -10.28605 -10.28489 -10.28449 -10.28055 -10.27970 -10.27959 -10.27888 -10.27843 -10.27741 -4.24391 -2.78455 -2.78366 -2.78344 -1.20317 -1.12027 -1.11044 -1.10235 -1.10026 -1.05181 -0.94964 -0.94650 -0.94466 -0.88249 -0.88051 -0.86677 -0.86259 -0.86076 -0.85166 -0.84154 -0.79825 -0.79703 -0.78061 -0.77742 -0.77046 -0.76978 -0.75946 -0.75603 -0.75344 -0.72108 -0.70294 -0.67388 -0.67145 -0.67044 -0.65392 -0.65048 -0.64972 -0.62041 -0.61782 -0.59333 -0.59183 -0.58971 -0.58341 -0.57725 -0.57331 -0.56314 -0.55373 -0.55307 -0.54788 -0.53185 -0.51549 -0.51345 -0.51312 -0.50816 -0.50588 -0.50501 -0.49634 -0.49239 -0.49176 -0.49103 -0.48953 -0.48805 -0.48780 -0.48468 -0.48363 -0.47620 -0.47293 -0.47095 -0.47029 -0.46953 -0.46755 -0.46667 -0.45701 -0.45229 -0.45060 -0.44905 -0.44621 -0.44276 -0.43934 -0.42830 -0.41909 -0.41763 -0.41558 -0.41440 -0.41257 -0.40953 -0.40206 -0.39813 -0.39562 -0.39113 -0.38624 -0.36750 -0.36015 -0.35397 -0.33899 -0.31665 -0.30578 -0.30496 -0.27569 -0.27045 -0.26868 0.06692 0.08110 0.08225 0.08748 0.09084 0.09442 0.13146 0.16413 0.16791 0.17100 0.17632 0.18787 0.19253 0.19618 0.19806 0.20579 0.21418 0.21579 0.21954 0.22043 0.22128 0.22416 0.22807 0.22935 0.23106 0.23664 0.24173 0.24224 0.24480 0.24801 0.25297 0.25406 0.25561 0.25759 0.26381 0.26529 0.27014 0.27393 0.27905 0.28083 0.28219 0.28313 0.28783 0.29261 0.29492 0.29680 0.30006 0.30091 0.30941 0.31028 0.31886 0.32627 0.32788 0.33202 0.33519 0.33647 0.34308 0.35081 0.35522 0.35839 0.36200 0.36594 0.36779 0.37065 0.37691 0.38322 0.38401 0.39429 0.39967 0.41309 0.41778 0.43367 0.44371 0.45184 0.45661 0.46257 0.46419 0.46778 0.47415 0.47593 0.48022 0.48869 0.49012 0.49081 0.51431 0.52995 0.53489 0.56165 0.56649 0.56921 0.57257 0.59467 0.60007 0.60618 0.60812 0.61094 0.61341 0.61839 0.62684 0.63021 0.63472 0.63672 0.63904 0.64444 0.65371 0.65676 0.65715 0.65813 0.66124 0.66307 0.66629 0.67150 0.67546 0.67702 0.67817 0.68283 0.69067 0.69577 0.70229 0.70760 0.71020 0.71139 0.71781 0.72130 0.73306 0.73447 0.73642 0.73862 0.74992 0.75378 0.75752 0.76284 0.76426 0.78012 0.78357 0.78744 0.79708 0.80058 0.80187 0.80560 0.80726 0.81121 0.82276 0.82737 0.83835 0.84298 0.85040 0.85255 0.85704 0.85955 0.86238 0.86614 0.86901 0.87378 0.87760 0.87827 0.88274 0.89118 0.89604 0.90069 0.90963 0.91668 0.91729 0.92404 0.92662 0.92870 0.94259 0.94390 0.94565 0.94988 0.95295 0.95515 0.95772 0.96528 0.97245 0.97826 0.98375 0.98467 0.98847 0.99045 0.99147 0.99801 0.99966 1.00813 1.01129 1.01620 1.01934 1.02031 1.02238 1.02675 1.02969 1.04148 1.04970 1.05219 1.05526 1.05741 1.06446 1.06570 1.07001 1.07251 1.07525 1.07874 1.08855 1.09992 1.10216 1.10567 1.10825 1.11143 1.11419 1.12215 1.12602 1.13758 1.15457 1.16535 1.16724 1.17551 1.17993 1.19302 1.19832 1.20932 1.21907 1.22369 1.22814 1.23147 1.23471 1.24954 1.25372 1.26891 1.27695 1.28107 1.28415 1.29229 1.29933 1.30458 1.31346 1.32871 1.33131 1.33454 1.34019 1.34342 1.35496 1.36369 1.36805 1.37258 1.37729 1.38212 1.39591 1.40667 1.43967 1.44761 1.45028 1.46090 1.46648 1.46684 1.47241 1.47338 1.48069 1.48476 1.48800 1.49079 1.49346 1.49588 1.52127 1.52269 1.53927 1.55674 1.55879 1.57001 1.57842 1.58557 1.58891 1.59249 1.59754 1.60820 1.62571 1.63690 1.64369 1.64673 1.64828 1.65432 1.66850 1.70553 1.72913 1.73766 1.75086 1.76355 1.76594 1.77239 1.79055 1.81439 1.84587 1.85411 1.85876 1.86248 1.86898 1.87282 1.87526 1.88135 1.88978 1.89733 1.90121 1.91165 1.91340 1.91776 1.93003 1.93745 1.94634 1.94833 1.95340 1.95824 1.96308 1.96971 1.97015 1.97237 1.97474 1.97771 1.98054 1.98090 1.98520 1.98661 1.99385 2.00131 2.00283 2.00605 2.00862 2.00969 2.01271 2.01958 2.03301 2.04386 2.04739 2.06275 2.06985 2.07408 2.07804 2.09727 2.10761 2.10859 2.11655 2.12036 2.12928 2.13217 2.14429 2.15605 2.16145 2.16263 2.17006 2.18534 2.19228 2.19587 2.19800 2.20208 2.22536 2.22830 2.23466 2.24169 2.25892 2.26243 2.26710 2.27372 2.28590 2.29114 2.29870 2.29993 2.31638 2.32077 2.33192 2.35021 2.35641 2.36562 2.37349 2.37760 2.38021 2.38438 2.38988 2.39544 2.40302 2.41044 2.41338 2.41588 2.42064 2.42878 2.42953 2.43364 2.43467 2.43952 2.44317 2.45509 2.46203 2.46347 2.47189 2.47495 2.47901 2.48218 2.49074 2.49209 2.49739 2.49902 2.50449 2.51123 2.51179 2.51378 2.52269 2.53718 2.54440 2.54868 2.57589 2.58529 2.62636 2.62864 2.64068 2.68668 2.69269 2.69861 2.71604 2.72426 2.72825 2.73662 2.76534 2.77254 2.77636 2.79688 2.79780 2.80241 2.83338 2.84037 2.84208 2.87098 2.89435 2.89781 2.90651 2.92077 2.92349 2.94411 2.96486 2.96780 2.98170 2.99114 2.99967 3.00096 3.00259 3.02444 3.03439 3.04344 3.04379 3.08803 3.11391 3.12626 3.19140 3.21190 3.21867 3.31565 3.33608 3.34198 3.54585 3.54948 3.55086 4.00514 4.05841 4.22455 4.22621 4.22862 4.23608 4.23956 4.24174 4.25977 4.28748 4.29338 4.32766 4.32914 4.33239 4.36032 4.36832 4.36962 4.37760 4.38614 4.45278 4.47020 4.47420 4.52050 4.55742 4.55924 4.57194 4.57811 4.58074 4.61223 4.65665 4.68638 4.71120 4.72888 4.95707 4.96364 5.00064 0.2301 -0.8519 0.2592 0.9197 -219.7140 -223.5248 -195.6504 -5.1773 18.1441 -13.6640 -6.7510 -10.5617 17.3127 -5.1773 18.1441 -13.6640 -1311.4407 -7343.9178 -592.2018 -577.3364 -2564.4151 -201.7246 -300.0165 -2283.1669 -519.4258 142.7542 -12919.5210 -173468.9267 -8210.0706 -15709.3096 -807.5488 -17987.8702 -12665.0569 -145.8493 -7508.7746 -33380.1329 -3162.8501 -29145.7105 -2661.8933 785.6925 -3784.2606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 481.3062379999996 AuxInfo=1/0/N:52,56,64,48,44,60,34,23,12,37,26,15,28,17,6,36,25,14,33,22,11,31,20,9,32,21,10,2,5,4,3;69,40,41,72,39;1/E:(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)(29,30,31);;/CRV:7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29-1,30-1,31-1;;/rA:73Al6N4OOOCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HO3CCHHCHHHCHHHCHHHCHHHCHHHCHHHHCHHO3H/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3s9;s10;s11;s12;s12;s9s14;s15;s2;s17;s17;s17;s4s20;s21;s22;s23;s23;s20s25;s26;s2;s28;s28;s28;s5s31;s32;s33;s34;s34;s31s36;s37;s1;s39;s39s40;s40;s40;s22;s44;s44;s44;s33;s48;s48;s48;s36;s52;s52;s52;s25;s56;s56;s56;s11;s60;s60;s60;s14;s64;s64;s64;s41;s41;s69;s69;s1s69;s72;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1087948 0.0991607 0.0790937 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= 599 599 606 606 606 MxSgAt= 73 MxSgA2= 73. 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0724584478 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0725446993 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0723067631 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0724738256 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0724807977 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0724565145 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0724741628 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0724701552 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0724742669 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0724749987 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0724787556 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0724824902 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0724871491 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0724889494 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0724898464 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0724901679 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0728907724 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0729083577 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0728319085 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0728318096 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0728240987 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0728259515 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0728268097 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0728268347 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0728295207 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0728285672 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0728289469 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0728287109 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0728285273 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0728286552 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0728287016 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0728288876 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0728291598 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0728292728 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0728294764 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0728296062 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0731832458 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0730407177 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0729479585 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0729858145 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0729865218 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0729787266 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0729688473 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0729617991 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0729623575 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0729629623 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0729619544 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0729620448 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0729615530 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0729611704 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0729612502 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0729612253 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0733498439 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0730887661 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0729374332 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0730078486 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0730061772 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0730015233 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0729920413 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0729980300 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0730018917 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0730057873 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0730083662 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0730094125 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0730099290 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0734835661 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0730013753 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0731067950 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0742058096 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0770962625 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0747413586 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0747456110 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0755999171 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0751225178 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0748766468 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0747776647 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0748269067 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0748926971 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0750078404 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0751498582 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0752591601 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0756880605 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0763812577 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0754871300 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0757217382 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0758084354 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0759974928 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0759145816 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0759270283 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0759103752 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0759187298 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0759191542 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0759205405 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0759217732 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0759230606 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0763281346 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0760106715 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0761536473 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0761441760 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0761449186 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0761529416 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0761632466 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0761709357 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0761727869 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0761732336 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0761731207 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0761715864 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0765611143 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0762455621 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0764224148 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0764305132 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0764125561 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0764212443 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0764220203 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0764242990 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0764228497 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 73 73 73 1.00e+00 60 T Grimme-D2 -0.0764229148 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 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. NBasis= 631 RedAO= T EigKep= 2.91D-04 NBF= 631 NBsUse= 631 1.00D-06 EigRej= -1.00D+00 NBFU= 631 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= 586 596 604 607 608 MxSgAt= 73 MxSgA2= 73. 1 Closed 1 1 1 -1837.47634594696 -1837.69456884271 -0.218222895750 -1837.85678373921 -0.162214896495 -1837.92584957224 -0.069065833030 -1837.92785730907 -0.002007736830 -1837.92792274377 -0.000065434702 -1837.92793591215 -0.000013168386 -1837.92793695718 -0.000001045031 -1837.92793704315 -0.000000085965 -1837.92793706041 -0.000000017263 -1837.92793706311 -0.000000002702 -1837.92793706358 -0.000000000465 -1837.92793706371 -0.000000000127 -1837.92793706370 0.000000000003 -1837.92793706 14 1.822523581284e+03 -1.348883770786e+04 5.230110642895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1224537 IEndB= 1224537 NGot= 2684354560 MDV= 2683545456 LenX= 2683545456 LenY= 2683146664 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. 9.05160566e-02 -3.35146822e-01 1.01986978e-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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 13 7 8 8 8 6 1 1 6 6 6 6 1 6 6 1 6 1 1 6 6 6 6 1 6 6 1 6 1 1 6 6 6 6 1 6 6 1 8 6 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 6 1 1 8 1 -0.002065640 0.001951841 -0.001433847 -0.000313657 0.000638557 -0.000816653 -0.000592243 -0.001885269 0.003194850 0.002007051 -0.000646234 0.002323516 0.001498617 -0.002593207 0.000920063 0.000610201 -0.000794710 0.000070788 -0.000174010 0.000556001 0.000888740 -0.000644928 0.000847624 -0.000651395 -0.001230472 0.000698291 0.000193566 -0.000145606 0.000156706 -0.000551769 0.000154426 -0.000667826 0.000732039 0.000683646 -0.000241883 -0.000285561 0.001039407 -0.000432857 -0.000438057 0.000753375 0.000403865 -0.000917239 -0.000721151 0.000387642 -0.000204539 -0.000546592 0.000947921 -0.000629169 -0.000418565 -0.000575376 0.000675589 0.001034759 -0.000087012 -0.000190350 -0.000071338 0.000779494 -0.001003174 0.000682802 0.001105779 -0.000326075 0.000098929 0.000603358 0.000218004 0.000319768 -0.000257233 0.000915969 -0.000455294 -0.000650081 0.000130289 -0.000838432 -0.000873823 0.000086005 -0.000899779 -0.000391950 -0.000879138 0.000185662 0.000743071 -0.000376112 -0.000054678 0.000693708 -0.001060978 0.000566671 0.000191183 0.000824481 -0.000481567 -0.001019591 0.000056619 -0.000574761 0.000280104 -0.001047463 -0.000398630 -0.000635284 -0.001217529 0.000231840 0.000149630 -0.000585523 0.000524731 -0.000598920 0.000708919 0.000105789 0.000522673 0.000553017 0.000133042 0.000833004 0.000875776 -0.000557762 0.001129096 0.000186206 -0.000144542 -0.000131126 -0.000828341 -0.000677734 0.000318792 -0.001002446 0.001532200 -0.000764743 0.000224195 -0.000704633 0.000448814 -0.000509578 0.000019683 -0.000254774 -0.000427054 0.001116359 0.000576299 0.000192298 -0.000530983 0.000628003 0.000716952 -0.000002913 0.000735931 -0.000573417 0.001149211 -0.000818643 0.000214859 -0.000129499 0.000724857 0.001436333 -0.000851105 -0.001199505 0.000137811 -0.000495698 0.000051745 -0.000826477 -0.000497621 -0.000840224 0.000962494 0.001421883 -0.000362238 -0.000072613 0.000352202 0.000931467 0.001052921 0.000456871 -0.000946460 0.000128645 -0.000950465 0.000479151 0.000895864 0.000726656 0.001184749 0.000184821 -0.000699393 0.000381453 -0.001225905 0.000682068 0.000120852 0.000724757 -0.000056419 -0.001139590 -0.000745031 -0.001357194 -0.000122712 0.000288368 -0.000139659 0.000922433 -0.001126978 -0.000543328 0.000647035 -0.000254470 0.000459846 0.000136797 0.001290086 -0.000594149 -0.001283308 0.000062083 0.001219940 -0.000580885 -0.000411867 -0.000394753 -0.000418660 0.000880660 0.001202572 0.000648324 -0.000012117 0.000431754 -0.000795043 -0.001052077 -0.000724833 0.001008358 -0.000803301 0.000975942 -0.000663557 -0.000141519 -0.000625563 0.000654752 -0.000665174 -0.000226618 -0.001003761 -0.000504727 -0.000591983 -0.000300571 0.000793116 -0.000530225 -0.000624443 0.006034775 0.000276511 0.000382137 -0.005977807 0.006034775 0.000984708 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1837.91687679651 -1837.91687736543 -0.000000568922 -1837.91687740396 -0.000000038531 -1837.91687740528 -0.000000001318 -1837.91687740551 -0.000000000233 -1837.91687741 5 1.822270811741e+03 -1.371311404939e+04 5.342738544199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1224537 IEndB= 1224537 NGot= 2684354560 MDV= 2683545456 LenX= 2683545456 LenY= 2683146664 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) PT479550S 2016-05-25T22:52:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 Al N O O O C H H C C C C H C C H C H H C C C C H C C H C H H C C C C H C C H O C C H H C H H H C H H H C H H H C H H H C H H H C H H H H C H H O H 1.065599 -0.551071 -0.681840 -0.735659 -0.695282 -0.225047 0.228952 0.198313 0.041123 0.337192 0.067963 -0.301155 0.171380 0.130719 -0.317393 0.177387 -0.228851 0.231978 0.199401 0.049465 0.333355 0.080952 -0.301223 0.174653 0.137002 -0.316252 0.180409 -0.224940 0.228209 0.198492 0.042958 0.335918 0.073176 -0.302662 0.171916 0.131415 -0.318561 0.177894 -0.495693 -0.143579 0.061793 0.226872 0.238466 -0.598310 0.193546 0.185603 0.186989 -0.579444 0.190606 0.188875 0.181846 -0.591145 0.188276 0.186939 0.185601 -0.591186 0.190109 0.188488 0.186761 -0.572294 0.186903 0.188625 0.178808 -0.591298 0.188252 0.186496 0.185355 0.228359 -0.113792 0.182393 0.202443 -0.675509 0.477962 0.00000 -19.21982 -14.48903 -10.37325 -10.36847 -10.36061 -10.33803 -10.33741 -10.33225 -10.32512 -10.32231 -10.32155 -10.29436 -10.29426 -10.29175 -10.29045 -10.29013 -10.28869 -10.28821 -10.28756 -10.28560 -10.28444 -10.28395 -10.28341 -10.28286 -10.28230 -10.28189 -10.28136 -10.28058 -10.27974 -10.27823 -10.27814 -10.27408 -4.23308 -2.77457 -2.77341 -2.77169 -1.21653 -1.17720 -1.09492 -1.08890 -1.08091 -1.04350 -0.94447 -0.94013 -0.93644 -0.87730 -0.87387 -0.86269 -0.85817 -0.85739 -0.85384 -0.84475 -0.79348 -0.79144 -0.78783 -0.77508 -0.76881 -0.76419 -0.75302 -0.74967 -0.74497 -0.72289 -0.71488 -0.67264 -0.66393 -0.66172 -0.65518 -0.64837 -0.64364 -0.64220 -0.62650 -0.60603 -0.58614 -0.58407 -0.57671 -0.57248 -0.56807 -0.56223 -0.55930 -0.54997 -0.54435 -0.53899 -0.51755 -0.51260 -0.50866 -0.50661 -0.50190 -0.49870 -0.49744 -0.49591 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2.02754 2.03728 2.05141 2.05689 2.06441 2.06822 2.07111 2.09358 2.10198 2.10656 2.11331 2.12150 2.12808 2.13806 2.14479 2.15550 2.16313 2.17020 2.17555 2.17837 2.18413 2.18845 2.19380 2.19805 2.20461 2.21709 2.22300 2.23439 2.24681 2.25708 2.26238 2.26770 2.27050 2.27216 2.28089 2.29683 2.31190 2.31826 2.32063 2.32470 2.33190 2.35002 2.36055 2.36955 2.37648 2.37878 2.38087 2.38617 2.39145 2.40318 2.40582 2.41047 2.41820 2.42206 2.42568 2.43208 2.43267 2.43472 2.43755 2.44982 2.45701 2.46013 2.46388 2.47312 2.47710 2.48214 2.48361 2.48995 2.49527 2.49803 2.50426 2.50651 2.51282 2.51597 2.51838 2.52621 2.54391 2.55724 2.57518 2.57925 2.59049 2.60727 2.63252 2.64423 2.67211 2.68451 2.69364 2.70077 2.72148 2.74219 2.75757 2.76948 2.77642 2.78149 2.79706 2.80017 2.80859 2.82197 2.82802 2.84124 2.84270 2.86200 2.89528 2.90756 2.91372 2.91714 2.92957 2.94218 2.95353 2.96266 2.97385 2.98872 3.00065 3.00419 3.01577 3.03713 3.04504 3.04985 3.06503 3.10577 3.11655 3.11952 3.21584 3.22080 3.25462 3.32187 3.33602 3.34542 3.53726 3.54140 3.54502 4.13308 4.16133 4.22568 4.22819 4.23521 4.24295 4.25169 4.26399 4.28695 4.29858 4.32028 4.32938 4.33161 4.34595 4.36658 4.37009 4.37305 4.37833 4.39492 4.46746 4.48804 4.49655 4.54372 4.56033 4.57684 4.57858 4.58591 4.60009 4.62383 4.67786 4.74467 4.79036 4.81854 4.97030 4.98847 5.00713 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 Al N O O O C H H C C C C H C C H C H H C C C C H C C H C H H C C C C H C C H O C C H H C H H H C H H H C H H H C H H H C H H H C H H H H C H H O H 1.068842 -0.553449 -0.673180 -0.656052 -0.699393 -0.226568 0.222182 0.188425 0.028385 0.368604 0.058021 -0.304323 0.165501 0.125529 -0.317477 0.170846 -0.219558 0.219842 0.187868 0.070796 0.240174 0.058643 -0.294172 0.174286 0.126711 -0.309733 0.179488 -0.211020 0.212164 0.189019 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-0.000002497 0.000003232 0.000007754 -0.000007732 0.000006548 0.000009942 -0.000008976 0.000004460 0.000004948 -0.000008685 0.000000819 0.000001830 -0.000007824 0.000000376 0.000001726 -0.000009840 0.000001667 -0.000006029 -0.000000852 0.000001238 -0.000001091 -0.000005491 -0.000000381 -0.000004388 -0.000005666 -0.000001869 -0.000006813 -0.000001129 -0.000003595 -0.000003380 0.000001963 -0.000001713 -0.000005095 0.000000005 -0.000005196 -0.000007648 0.000000420 -0.000001931 -0.000010084 0.000001580 -0.000004474 -0.000011020 -0.000002490 -0.000005982 -0.000006506 -0.000004572 -0.000001403 -0.000008689 -0.000006122 -0.000003499 0.000002284 0.000000968 0.000018545 0.000004982 0.000002156 -0.000011171 0.000004050 0.000000968 -0.000003175 0.000006440 0.000011490 0.000003981 0.000002232 0.000007226 0.000001059 0.000009577 -0.000000673 0.000001563 0.000011177 -0.000000475 0.000005515 0.000010455 -0.000004521 0.000005906 0.000013276 -0.000004209 0.000006092 -0.000005065 0.000004853 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AuxInfo=1/0/N:52,56,64,48,44,60,34,23,12,37,26,15,28,17,6,36,25,14,33,22,11,31,20,9,32,21,10,2,5,4,3;69,40,41,72,39;1/E:(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)(29,30,31);;/CRV:7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29-1,30-1,31-1;;/rA:73Al6N4OOOCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HO3CCHHCHHHCHHHCHHHCHHHCHHHCHHHHCHHO3H/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3s9;s10;s11;s12;s12;s9s14;s15;s2;s17;s17;s17;s4s20;s21;s22;s23;s23;s20s25;s26;s2;s28;s28;s28;s5s31;s32;s33;s34;s34;s31s36;s37;s1;s39;s39s40;s40;s40;s22;s44;s44;s44;s33;s48;s48;s48;s36;s52;s52;s52;s25;s56;s56;s56;s11;s60;s60;s60;s14;s64;s64;s64;s41;s41;s69;s69;s1s69;s72;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;