9-Jun-2016 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (5D, 7F) 6-311G(d,p) 525.3157379999996 0 1 AuxInfo=1/0/N:49,53,61,45,41,57,34,23,12,37,26,15,28,17,6,36,25,14,33,22,11,31,20,9,32,21,10,2,5,4,3;70,40,66,75,67,74,39,76;1/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(23,24)(26,27)(30,31);;/CRV:7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30-1,31-1;4.3,5.1,6-1;/rA:76Al4N4OOOCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HOCCHHHCHHHCHHHCHHHCHHHCHHHHCO1HHCHHHOC3O/rB: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;;s39;s22;s41;s41;s41;s33;s45;s45;s45;s36;s49;s49;s49;s25;s53;s53;s53;s11;s57;s57;s57;s14;s61;s61;s61;s40;s40;;s5;s40;s66s67;s66;s70;s70;s1;s39s74;s66s75;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-963.inp" -scrdir="/scratch/" chk=After.chk nprocshared=8 mem=22GB #p opt=(noeigentest) iop(1/8=10) freq=noraman wb97xd/6-311G** nosymm s 1/8=10,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=101,11=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 1/8=10,11=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=4,6=6,7=101,11=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 1/8=10,11=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 Dimer 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 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 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 12 16 1 1 12 1 1 1 16 12 16 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 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 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 15.9949146 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 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 0 0 1 1 0 1 1 1 0 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R81 1 1 1 1 2 2 2 3 4 5 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 41 45 45 45 49 49 49 53 53 53 57 57 57 61 61 61 66 66 66 67 70 70 74 75 2 3 4 74 6 17 28 10 21 32 68 7 8 9 10 15 11 12 57 13 14 15 61 16 18 19 20 21 26 22 23 41 24 25 26 53 27 29 30 31 32 37 33 34 45 35 36 37 49 38 40 75 65 66 69 42 43 44 46 47 48 50 51 52 54 55 56 58 59 60 62 63 64 70 71 76 70 72 73 75 76 1.9728 1.7352 1.7335 1.8066 1.5054 1.5068 1.5197 1.3516 1.3526 1.337 1.077 1.0942 1.0915 1.5072 1.3988 1.3949 1.4025 1.3896 1.502 1.0873 1.3976 1.3895 1.5068 1.0864 1.0941 1.0893 1.5019 1.4006 1.3936 1.4018 1.3908 1.502 1.0871 1.3969 1.3904 1.5065 1.0867 1.0886 1.0926 1.5094 1.4086 1.3987 1.4127 1.3878 1.5036 1.0874 1.3982 1.3881 1.5069 1.0844 1.4473 1.2958 1.0848 1.5222 1.0931 1.0938 1.0943 1.0919 1.0952 1.0916 1.0916 1.0943 1.0944 1.0923 1.0951 1.0935 1.0924 1.094 1.0942 1.0917 1.0943 1.0944 1.0923 1.5328 1.0879 1.6009 1.366 1.1107 1.1083 1.2585 1.2802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A146 A147 2 2 2 3 3 4 1 1 1 6 6 17 1 1 32 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 40 39 39 39 65 65 66 22 22 22 42 42 43 33 33 33 46 46 47 36 36 36 50 50 51 25 25 25 54 54 55 11 11 11 58 58 59 14 14 14 62 62 63 40 40 40 70 70 71 66 66 66 67 67 72 1 39 39 74 66 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 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 53 53 53 57 57 57 57 57 57 61 61 61 61 61 61 66 66 66 66 66 66 70 70 70 70 70 70 74 75 75 75 76 3 4 74 4 74 74 6 17 28 17 28 28 10 21 68 7 8 9 8 9 9 10 15 15 9 11 11 12 57 57 13 14 14 15 61 61 14 16 16 18 19 20 19 20 20 21 26 26 20 22 22 23 41 41 24 25 25 26 53 53 25 27 27 29 30 31 30 31 31 32 37 37 31 33 33 34 45 45 35 36 36 37 49 49 36 38 38 75 65 66 69 66 69 69 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 56 55 56 56 58 59 60 59 60 60 62 63 64 63 64 64 70 71 76 71 76 76 67 72 73 72 73 73 75 74 76 76 75 102.4831 101.9031 115.2737 120.953 106.3654 110.0391 106.6212 103.6459 112.3304 109.5354 111.6572 112.5988 123.869 125.2881 117.788 106.4229 108.3109 114.2059 107.4388 110.7283 109.4743 120.7417 119.8406 119.4041 120.4251 119.1844 120.3898 118.4188 119.5303 122.0477 118.5268 122.4349 119.0363 117.8796 120.5616 121.5579 121.4666 118.7744 119.759 106.5501 108.9872 113.2947 106.6767 109.6047 111.4068 119.6173 120.6584 119.6965 120.8358 119.0298 120.1341 118.4436 119.6061 121.9488 118.4062 122.5624 119.0289 117.8121 120.8057 121.3782 121.3455 118.8288 119.8254 107.8705 105.9682 116.2222 107.7693 106.8265 111.8651 118.4493 122.2677 119.2772 119.8835 120.7714 119.2707 119.2336 118.9396 121.8148 118.7067 122.179 119.0922 117.8484 120.6437 121.5079 121.8695 119.3591 118.7711 108.9835 107.8096 102.178 107.5826 115.133 111.5823 111.7828 111.1975 111.0355 110.8613 106.8045 108.4397 108.354 110.8705 111.0655 111.0079 106.7673 108.2414 108.742 111.2292 111.2228 111.2039 107.2057 107.9138 107.8856 111.1715 111.2879 111.2346 107.2415 107.6835 108.039 111.2739 111.0555 110.8468 106.7491 108.3896 108.3736 111.1847 111.1614 111.261 107.2616 107.9004 107.8943 114.9725 113.4655 96.9855 112.7179 110.769 106.4657 104.7284 108.1984 108.1435 114.4693 115.3361 105.6735 135.5047 117.5831 116.0653 126.3435 103.3073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 3 3 3 4 4 4 74 74 74 2 4 74 2 3 74 2 3 4 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 68 68 2 2 7 7 8 8 6 6 15 15 6 6 10 10 3 3 9 9 10 10 57 57 10 10 10 12 12 12 11 11 13 13 12 12 61 61 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 41 41 21 21 21 23 23 23 22 22 24 24 23 23 53 53 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 45 45 32 32 32 34 34 34 33 33 35 35 34 34 49 49 34 34 34 37 37 37 75 75 75 40 40 39 39 39 65 65 65 69 69 69 40 40 40 71 71 71 76 76 76 40 70 71 1 1 39 74 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 39 40 40 40 40 40 40 40 40 40 66 66 66 66 66 66 66 66 66 66 66 66 74 74 75 75 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 74 74 74 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 57 57 57 57 57 57 14 14 14 14 15 15 15 15 61 61 61 61 61 61 20 20 20 20 20 20 21 21 21 21 26 26 26 26 22 22 22 22 23 23 23 23 41 41 41 41 41 41 25 25 25 25 26 26 26 26 53 53 53 53 53 53 31 31 31 31 31 31 32 32 32 32 37 37 37 37 33 33 33 33 34 34 34 34 45 45 45 45 45 45 36 36 36 36 37 37 37 37 49 49 49 49 49 49 40 40 40 75 75 66 66 66 66 66 66 66 66 66 70 70 70 70 70 70 70 70 70 76 76 76 75 75 76 76 6 17 28 6 17 28 6 17 28 10 10 10 21 21 21 75 75 75 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 57 12 57 13 14 13 14 58 59 60 58 59 60 15 61 15 61 9 16 9 16 62 63 64 62 63 64 21 26 21 26 21 26 4 22 4 22 25 27 25 27 23 41 23 41 24 25 24 25 42 43 44 42 43 44 26 53 26 53 20 27 20 27 54 55 56 54 55 56 32 37 32 37 32 37 5 33 5 33 36 38 36 38 34 45 34 45 35 36 35 36 46 47 48 46 47 48 37 49 37 49 31 38 31 38 50 51 52 50 51 52 65 66 69 74 76 70 71 76 70 71 76 70 71 76 67 72 73 67 72 73 67 72 73 75 75 75 39 76 66 66 -22.7412 92.8266 -145.3558 -148.5463 -32.9785 88.8391 92.3245 -152.1077 -30.2901 -21.4315 90.8468 -142.8146 -10.3641 -122.946 112.4099 -35.8521 76.964 -150.3712 -65.8011 178.9444 56.6829 -177.3419 67.4035 -54.8579 57.235 -58.0196 179.719 -56.1378 -170.8996 64.4623 57.3448 -57.417 177.9449 -177.7758 67.4623 -57.1757 39.1157 -76.0847 158.9734 -80.6082 164.1914 39.2494 155.6817 40.4813 -84.4607 34.6065 -145.0938 28.127 -151.6862 131.3325 -51.8275 -53.7602 127.5848 66.3428 -112.3123 -175.383 5.962 2.5261 -177.7771 -178.813 0.8837 177.7847 -2.2187 -0.8884 179.1082 179.3342 -0.0342 -0.3663 -179.7347 -179.6428 -0.1685 -0.2912 179.183 -59.818 58.9507 179.4828 120.8375 -120.3939 0.1383 0.1726 -179.4885 179.6443 -0.0168 0.3634 -179.6331 -179.979 0.0245 -59.2745 60.1502 -179.5739 121.077 -119.4982 0.7777 -55.8358 126.0872 63.0179 -115.0591 -179.153 2.77 2.8355 -177.3534 -179.0688 0.7423 177.2165 -2.5796 -0.859 179.3449 179.6774 0.1158 -0.1371 -179.6987 -179.7983 -0.3793 -0.2475 179.1716 -57.9187 60.8566 -178.6396 122.5356 -118.6891 1.8147 0.2745 179.5526 179.69 -1.0318 0.3536 -179.8523 -178.9201 0.8739 -75.6149 43.8598 164.3873 103.6373 -136.888 -16.3605 -117.4713 61.6504 2.9481 -177.9302 120.6525 -60.2259 -10.5368 172.5758 170.3147 -6.5728 -173.8619 5.9581 5.2528 -174.9273 -173.5076 5.257 3.3514 -177.884 179.6673 1.3946 0.9396 -177.3331 -63.2429 55.2932 176.4077 115.4884 -125.9755 -4.861 -2.8029 177.1973 178.9309 -1.069 -0.577 179.602 179.4229 -0.3981 -60.3089 59.1157 179.3833 119.6913 -120.8841 -0.6165 144.3398 22.6247 -95.1905 -178.6692 0.3633 85.4715 -142.7233 -31.3468 -31.0708 100.7344 -147.8891 -159.7547 -27.9494 83.4271 55.4284 -67.0681 178.9162 -76.7311 160.7723 46.7566 164.0979 41.6013 -72.4144 32.6353 -87.4553 149.671 94.6209 -84.3001 -22.0874 156.8479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1.00e-01 1.00e-07 1.00e-06 445 456 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 76 76 76 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= 944 RedAO= T EigKep= 1.16D-04 NBF= 944 NBsUse= 944 1.00D-06 EigRej= -1.00D+00 NBFU= 944 Using GEDIIS/GDIIS optimizer. local minimum Step number 213 out of a maximum of 445 All quantities printed in internal units (Hartrees-Bohrs-Radians) -10.97342 0.00000 0.00047 0.00094 0.00163 0.00191 0.00414 0.00494 0.00628 0.00685 0.00805 0.00813 0.00872 0.01003 0.01206 0.01345 0.01473 0.01551 0.01569 0.01584 0.01598 0.01610 0.01660 0.01670 0.01727 0.01843 0.01874 0.02090 0.02136 0.02175 0.02177 0.02187 0.02196 0.02209 0.02232 0.02253 0.02274 0.02360 0.02405 0.02459 0.02617 0.02807 0.03308 0.03516 0.03744 0.04177 0.04359 0.04518 0.05184 0.05501 0.05592 0.05601 0.05724 0.05821 0.05887 0.06490 0.06771 0.06977 0.07103 0.07126 0.07157 0.07160 0.07192 0.07223 0.07262 0.07272 0.07307 0.07438 0.07486 0.07656 0.08107 0.08308 0.08420 0.09210 0.09455 0.09632 0.09771 0.09942 0.10412 0.11089 0.11309 0.11577 0.11822 0.12907 0.14561 0.15150 0.15560 0.15707 0.15888 0.15938 0.15961 0.15964 0.15977 0.15996 0.16004 0.16011 0.16019 0.16027 0.16031 0.16037 0.16050 0.16062 0.16095 0.16114 0.16156 0.16179 0.16270 0.16308 0.16414 0.16434 0.16571 0.17084 0.18236 0.18589 0.19175 0.20123 0.22009 0.22450 0.23195 0.23461 0.23500 0.23531 0.23623 0.23929 0.24128 0.24209 0.24536 0.24839 0.24978 0.25183 0.25235 0.25452 0.25665 0.26475 0.27993 0.28051 0.28335 0.28965 0.29968 0.30430 0.31282 0.31549 0.31627 0.31722 0.31879 0.31965 0.32195 0.32354 0.32462 0.32754 0.32897 0.33393 0.33563 0.33862 0.34204 0.34251 0.34280 0.34317 0.34349 0.34361 0.34392 0.34400 0.34411 0.34455 0.34502 0.34530 0.34562 0.34575 0.34606 0.34628 0.34645 0.34655 0.34681 0.34791 0.34827 0.34912 0.34998 0.35129 0.35134 0.35148 0.35198 0.35246 0.35259 0.35342 0.35593 0.36017 0.36239 0.37283 0.38022 0.39038 0.40828 0.41024 0.41572 0.42429 0.43079 0.43859 0.44147 0.44872 0.45141 0.45555 0.45940 0.46459 0.46765 0.46870 0.47036 0.47201 0.47803 0.48287 0.50274 0.51602 0.52468 0.59160 0.62516 0.65012 0.68639 0.70194 0.79946 1.06391 1.17165 5.63871 7.95605 26.15305 RFO step: Lambda=-1.09734214D+01 EMin=-1.09734207D+01 RFO eigenvector is Hessian eigenvector with negative curvature. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.031963 0.002331 0.000001 0.000000 0.000450 0.000300 0.001800 0.001200 NO NO YES YES -8.811587e-10 Grimme-D2 -0.0771059489 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 0 0 0 525.3157379999996 AuxInfo=1/0/N:49,53,61,45,41,57,34,23,12,37,26,15,28,17,6,36,25,14,33,22,11,31,20,9,32,21,10,2,5,4,3;70,40,66,75,67,74,39,76;1/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(23,24)(26,27)(30,31);;/CRV:7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30-1,31-1;4.3,5.1,6-1;/rA:76Al4N4OOOCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HOCCHHHCHHHCHHHCHHHCHHHCHHHHCO1HHCHHHOC3O/rB: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;;s39;s22;s41;s41;s41;s33;s45;s45;s45;s36;s49;s49;s49;s25;s53;s53;s53;s11;s57;s57;s57;s14;s61;s61;s61;s40;s40;;s5;s40;s66s67;s66;s70;s70;s1;s39s74;s66s75;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0869343 0.0772237 0.0704852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 525.3157379999996 AuxInfo=1/0/N:49,53,61,45,41,57,34,23,12,37,26,15,28,17,6,36,25,14,33,22,11,31,20,9,32,21,10,2,5,4,3;70,40,66,75,67,74,39,76;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;4.3,6-1;/rA:76Al5N4OOOCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HOCCHHHCHHHCHHHCHHHCHHHCHHHHCOHHCHHHOC3O/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;;s39;s22;s41;s41;s41;s33;s45;s45;s45;s36;s49;s49;s49;s25;s53;s53;s53;s11;s57;s57;s57;s14;s61;s61;s61;s40;s40;;s67;s40;s66s67;s66;s70;s70;s1;s39s74;s66s75;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0924697 0.0770954 0.0694914 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= 903 911 911 914 917 MxSgAt= 76 MxSgA2= 76. 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0798093741 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0775515545 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0772796323 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0775602247 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0773922259 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0770957654 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0770121309 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0769963959 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0764029127 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0767853251 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0761715829 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0761210440 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0759896439 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0758667877 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0755138930 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0756133409 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0755013298 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0755648045 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0761460898 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0761882286 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0759309226 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0759661140 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0757253851 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0756678860 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0756706402 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0754543510 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0753619557 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0749550764 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0751505932 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0748599147 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0744488639 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0742269421 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0742197460 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0742531461 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0740142317 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0735565968 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0737951386 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0734704139 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0733518260 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0734109313 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0731678764 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0730365983 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0729462113 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0728923919 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0728730073 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0728237427 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0728122197 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0728576931 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0728445484 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0728394415 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0727457762 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0727049454 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0725974358 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0725717298 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0724326698 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0725095979 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0725317159 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0726213143 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0727252087 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0728282236 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0728306636 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0728673980 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0728119553 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0727071502 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0725630205 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0723520585 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0722565739 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0722192745 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0721602669 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0722442819 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0723214621 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0724249149 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0725716465 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0726669399 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0726991456 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0726995771 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0726725210 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0726762074 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0726690373 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0727268086 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0728961912 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0734714195 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0740356428 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0763554122 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0750328995 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0761098295 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0764182714 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0744701103 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0756490406 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0755936109 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0756324074 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0768760506 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0760319589 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0761775497 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0762023869 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0761394259 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0761725201 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0760771760 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0762736263 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0761786216 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0761723009 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0761221646 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0762003104 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0761750819 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0762142188 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0762522525 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0762461577 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0762577551 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0762672492 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0762758623 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0762959226 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0763083630 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0763246015 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0763433621 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0763516675 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0763425300 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0763348084 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0763006575 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0762377288 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0761785784 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0760938724 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0760947917 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0760341812 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0760015565 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0758083651 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0759564005 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0760449601 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0761656200 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0762180279 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0761937146 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0756254026 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0760400510 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0757779574 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0749190402 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0749654928 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0746797976 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0746606365 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0745161545 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0743031214 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0744152016 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0742089432 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0739413358 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0737987070 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0736312288 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0735877351 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0735378061 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0735020030 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0735131644 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0735350399 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0735754142 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0736158846 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0736482771 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0736686577 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0736949835 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0736736227 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0736581262 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0736773455 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0737351244 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0738686147 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0764954566 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0769613231 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0738843203 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0719158371 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0738831852 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0735988492 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0738724716 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0726696690 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0738701269 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0765248695 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0738968634 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0740277614 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0739097976 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0739909600 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0739154711 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0741709864 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0739329696 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0727009684 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0739225746 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0741130105 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0739262064 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0735500714 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0738967750 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0737464026 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0738965751 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0742247994 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0739331005 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0740907248 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0739459667 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0743833222 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0741127725 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0743754928 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0742298012 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0744440274 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0742562224 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0743019419 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0741663543 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0742658157 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0743735518 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0744625803 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0746923379 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0748135535 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0750682992 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0751909174 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0752933511 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0753906165 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0754437470 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0759533203 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0759705007 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0760656974 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0764293799 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0761959121 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0761992514 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 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 76 76 76 1.00e+00 60 T Grimme-D2 -0.0761992521 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= 944 RedAO= T EigKep= 1.13D-04 NBF= 944 NBsUse= 944 1.00D-06 EigRej= -1.00D+00 NBFU= 944 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= 906 919 926 926 926 MxSgAt= 76 MxSgA2= 76. 1 Closed 1 1 1 -2026.19572113694 -2026.51987511958 -0.324153982639 -2026.74762444912 -0.227749329538 -2026.83249093024 -0.084866481119 -2026.83845303491 -0.005962104664 -2026.83862378528 -0.000170750376 -2026.83865107138 -0.000027286103 -2026.83865506894 -0.000003997559 -2026.83865539971 -0.000000330768 -2026.83865548694 -0.000000087229 -2026.83865549961 -0.000000012670 -2026.83865550268 -0.000000003069 -2026.83865550323 -0.000000000548 -2026.83865550329 -0.000000000066 -2026.83865550 14 2.019394758477e+03 -1.511752809502e+04 5.883364809389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2937246 IEndB= 2937246 NGot= 2952790016 MDV= 2950838651 LenX= 2950838651 LenY= 2949869411 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. -3.85489834e-01 -9.48773482e-01 -1.49363772e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 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 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 6 8 1 1 6 1 1 1 8 6 8 0.000173337 0.001407270 -0.002531843 0.000789398 -0.001507698 0.000867674 -0.000004932 -0.000825311 0.000923097 0.000516112 -0.000788462 0.001052140 0.001682698 -0.000998466 0.000477115 -0.000126037 0.001208284 0.000827521 -0.000029144 -0.000115536 -0.000603327 0.000337631 -0.000703213 -0.000140322 -0.000023103 -0.000321197 0.000287469 0.000487974 0.001105122 -0.000257943 -0.000374752 -0.000461344 0.000372592 -0.000061869 0.000135665 -0.000030871 -0.000025312 -0.000011715 0.000037780 0.000029251 -0.000101639 0.000011413 -0.000052514 0.000042047 -0.000017369 -0.000002251 -0.000054277 0.000031603 -0.000107744 -0.000319623 0.000103936 -0.000057095 0.000178477 -0.000108369 -0.000027002 0.000225860 -0.000223441 0.000233283 -0.000332836 0.000010914 -0.001592140 0.000492384 -0.000212087 0.000540507 -0.000038430 0.000135727 -0.000039784 0.000088193 -0.000069407 0.000053911 -0.000002428 0.000012286 0.000047508 -0.000112816 0.000002435 0.000050133 0.000031603 -0.000056200 0.000029337 -0.000050871 0.000026475 -0.001388797 0.000774836 0.000513952 -0.000061462 0.000094370 -0.000644893 0.000835009 0.000239120 0.000441229 0.000446103 -0.000105868 0.001004629 -0.000246264 0.001045161 -0.000793557 0.000135517 -0.000932267 -0.000242998 0.000059427 -0.000963214 0.000724283 -0.000067500 0.000173140 0.000007645 -0.000121405 -0.000113263 -0.000743353 0.000057075 0.000174112 0.000499449 -0.000126166 0.000020280 -0.000157867 -0.005187520 -0.002875970 -0.000892656 0.006464801 -0.003180846 0.003416831 0.000003757 -0.000060489 0.000010929 -0.000011529 0.000003216 -0.000025141 -0.000021928 -0.000011295 0.000005825 0.000042966 0.000016240 0.000008010 -0.001068816 0.000787010 -0.000592412 -0.000021088 -0.000122172 0.000036585 0.001346078 -0.000883144 0.000445975 -0.000105352 0.000317885 0.000046834 0.000014724 0.000040092 0.000126769 -0.000115177 0.000106341 -0.000102585 -0.000028612 0.000117773 -0.000120096 -0.000044666 0.000019017 -0.000088070 -0.000002672 0.000025595 0.000034107 0.000041357 -0.000025112 0.000023243 0.000034388 -0.000024491 0.000002743 0.000016647 -0.000028422 0.000005275 0.000044995 -0.000045855 -0.000008094 0.000038495 0.000035664 -0.000013299 0.000014205 0.000022836 -0.000040778 -0.000022083 0.000013935 0.000021332 -0.000029958 0.000043044 0.000016459 -0.000026183 -0.000016039 0.000018047 -0.000014698 -0.000014325 0.000023609 -0.000004684 -0.000011571 0.000009909 0.002953512 0.000343615 -0.000936612 -0.000737662 -0.012970430 -0.006219831 -0.007103607 0.002876747 -0.012581853 0.004262481 0.002232573 0.003804219 -0.001370683 0.001388256 -0.000821035 0.003662445 -0.004875664 0.003200545 0.000014443 -0.002308503 -0.002918539 -0.000017848 -0.000184682 0.001640868 -0.002342879 0.000199302 0.001774538 0.007772269 -0.000143879 0.003249442 -0.008742626 0.003494020 -0.000195749 -0.001676231 0.017124277 0.006097141 0.017124277 0.002280567 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2026.93942575794 -2026.93942576 1 2.019573676731e+03 -1.524667303059e+04 5.950444246551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2937246 IEndB= 2937246 NGot= 2952790016 MDV= 2950838651 LenX= 2950838651 LenY= 2949869411 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) -19.24218 -19.21344 -19.14705 -14.50592 -10.52775 -10.37077 -10.35930 -10.34316 -10.34209 -10.33091 -10.32993 -10.32975 -10.32523 -10.31065 -10.29329 -10.29296 -10.28869 -10.28855 -10.28737 -10.28696 -10.28454 -10.28194 -10.28170 -10.28140 -10.28109 -10.27864 -10.27842 -10.27630 -10.27379 -10.26927 -10.26916 -10.26898 -10.26885 -10.26790 -10.26274 -4.27568 -2.81628 -2.81600 -2.81382 -1.32251 -1.20080 -1.19199 -1.13160 -1.12487 -1.11387 -1.06878 -1.03510 -0.96116 -0.95962 -0.95176 -0.89961 -0.89490 -0.88949 -0.87552 -0.87269 -0.86869 -0.86108 -0.81166 -0.80857 -0.80736 -0.78475 -0.78010 -0.77747 -0.76977 -0.76600 -0.76249 -0.73983 -0.73567 -0.71551 -0.69520 -0.68609 -0.68515 -0.67211 -0.66325 -0.66255 -0.65334 -0.65266 -0.61810 -0.61623 -0.60879 -0.60483 -0.60142 -0.59268 -0.58950 -0.58034 -0.57639 -0.56881 -0.56674 -0.55620 -0.53950 -0.52916 -0.52514 -0.52376 -0.51947 -0.51526 -0.51175 -0.50935 -0.50734 -0.50304 -0.49965 -0.49828 -0.49766 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3.98034 4.00169 4.11860 4.12626 4.13779 4.16693 4.20702 4.21711 4.22805 4.25297 4.27872 4.29721 4.32146 4.36888 4.41490 4.42112 4.42964 4.44984 4.45594 4.45744 4.45867 4.46550 4.47387 4.75115 4.84700 4.85206 4.96418 4.96734 4.97413 4.98457 5.05909 5.06968 5.09052 5.11478 5.14742 5.15427 5.19171 5.25595 5.26313 5.30033 5.31987 5.38864 5.50585 5.53123 5.75386 5.76294 5.77255 5.88172 5.93663 6.00663 8.33530 8.40132 8.48972 23.63380 23.64259 23.66888 23.86618 23.89818 23.94182 23.98550 24.00318 24.01731 24.01932 24.02007 24.02709 24.02964 24.04766 24.05564 24.06369 24.07647 24.07779 24.07811 24.09214 24.09580 24.10347 24.18441 24.19398 24.19417 24.23654 24.23996 24.24227 24.31131 24.31264 24.31594 35.62556 49.94347 50.02590 50.07829 50.11286 50.12438 50.13324 50.15760 120.75053 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 74 75 76 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 H C H H H C H H H C H H H C H H H C H H H H C O H H C H H H O C O 1.264098 -0.616111 -0.619261 -0.623738 -0.499952 -0.068475 0.226358 0.187293 -0.209220 0.270008 -0.141299 -0.094385 0.120330 -0.135240 -0.077577 0.126724 -0.085080 0.221223 0.182599 -0.194842 0.279544 -0.145882 -0.093457 0.120710 -0.137840 -0.081680 0.133451 -0.066261 0.166114 0.207179 -0.169868 0.189148 -0.134204 -0.101161 0.117127 -0.138464 -0.107001 0.134364 -0.245686 -0.048644 -0.275558 0.142733 0.144489 0.130666 -0.306686 0.137305 0.132419 0.127857 -0.302796 0.140563 0.139489 0.128781 -0.299447 0.145071 0.139533 0.133519 -0.276473 0.142736 0.144805 0.130489 -0.299081 0.142754 0.142230 0.132298 0.194757 -0.099756 -0.630990 0.321474 0.203094 0.033950 0.199969 0.045729 0.097233 -0.525007 0.631745 -0.300834 0.00000 -8.66120749e-01 1.20510953e-01 2.59388694e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9798 -2.4115 -3.7964 4.6031 -240.4724 -285.5127 -252.2069 -17.4821 -7.3566 -78.7266 18.9249 -26.1154 7.1904 -17.4821 -7.3566 -78.7266 -1534.2244 -8600.1935 -947.0706 -783.1669 -2713.0269 -389.4292 -514.5685 -3007.7542 -1572.9174 -193.6122 -15238.8659 -191701.5741 -12025.3628 -17143.4145 -2482.2087 -20946.0025 -29297.9783 -2189.9031 -12687.7997 -34504.5004 -4476.9525 -38919.2722 -4971.9940 -4085.7869 -6373.4009