Gaussian 09 GINC-KIMIK2150 JGONZALEZ Dimer EM64L-G09RevD.01 13-Jun-2016 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 7F) 6-31G(d) RwB97XD 6-31G(d) Scan #p opt=(modredundant,noeigentest) iop(1/8=10) wb97xd/6-31G*nosymm scrf=(smd,solvent=butanone) 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;40,70,66,39,67;74,75,76;1/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(23,24)(26,27)(30,31);;(2,3);/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;4-1;1.2,2.1,3.1;/rA:76Al4N4OOOCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HOCCHHHCHHHCHHHCHHHCHHHCHHHHCOHHCHHHC2O1O1/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;s1;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;s66;s5;s40;s66s67;s66;s70;s70;;s74;s74;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6209.inp" -scrdir="/scratch/" chk=Scan-Insertion.chk nprocshared=12 mem=22GB #p opt=(modredundant,noeigentest) iop(1/8=10) wb97xd/6-31G* nosymm scr 1/8=10,11=1,14=-1,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=32201,71=1,72=93,74=-58/1,2,3 4//1 5/5=2,38=5,53=93/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/8=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=1,6=6,7=1,11=2,16=1,25=1,30=1,70=32205,71=1,72=93,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=93/2 7/30=1/1,2,3,16 1/8=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 B S 6 -0.200 39 74 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 12 16 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 12.0000000 15.9949146 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 R82 R83 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 43 43 45 45 45 49 49 49 53 53 53 57 57 57 61 61 61 66 66 66 67 70 70 74 74 2 3 4 39 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 74 65 66 69 42 43 44 74 75 46 47 48 50 51 52 54 55 56 58 59 60 62 63 64 67 70 71 70 72 73 75 76 1.9963 1.7564 1.7575 1.7093 1.5024 1.4998 1.5081 1.3451 1.3439 1.3549 0.9671 1.0908 1.0923 1.5059 1.4 1.3946 1.4041 1.3898 1.5022 1.0874 1.3979 1.3896 1.5069 1.0867 1.0932 1.093 1.5035 1.4011 1.3948 1.4054 1.3899 1.5022 1.0874 1.3972 1.3894 1.5069 1.0865 1.0882 1.0912 1.5067 1.3995 1.3994 1.4066 1.3867 1.503 1.0871 1.3978 1.3855 1.5061 1.085 1.3848 2.7992 1.0996 1.5093 1.0979 1.0932 1.0941 1.092 2.8761 2.7295 1.0941 1.0939 1.0918 1.0942 1.0945 1.0925 1.0943 1.0946 1.0925 1.0942 1.094 1.0921 1.0944 1.0945 1.0924 1.4331 1.4599 1.0881 1.4387 1.0859 1.0856 1.1569 1.1567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Scan|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A148 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 1 1 40 39 39 39 65 65 66 22 22 22 42 42 43 41 41 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 67 70 66 66 67 67 72 39 39 39 43 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 17 17 17 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 28 28 28 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 37 37 37 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 43 43 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 70 70 70 70 70 74 74 74 74 3 4 39 4 39 39 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 40 74 74 65 66 69 66 69 69 42 43 44 43 44 44 74 75 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 67 70 71 71 71 72 73 72 73 73 43 75 76 76 100.574 99.5187 116.988 114.8492 112.301 111.7091 107.3133 108.7282 108.5375 108.942 111.3382 111.8448 123.8681 125.1118 114.3569 106.4828 108.5359 113.8725 108.5333 109.5486 109.7046 119.8853 120.4068 119.669 120.5899 119.3813 120.0286 118.5652 119.4082 122.0263 118.518 122.4947 118.9846 117.7965 120.632 121.5712 121.4407 118.7512 119.8081 106.208 108.6802 114.2439 107.1626 109.4301 110.7912 119.8036 120.4038 119.6721 120.9269 119.2719 119.7922 118.7607 119.5089 121.7299 118.482 122.4683 119.0496 117.703 120.8 121.4966 121.6029 118.8188 119.5747 106.6124 106.2462 116.0194 106.8544 111.0968 109.5276 122.3103 119.0398 118.6331 124.5961 115.1632 120.2405 118.8946 119.5005 121.6038 118.4853 122.2931 119.217 117.4934 120.961 121.5456 122.411 118.1808 119.4049 149.2484 101.1503 109.3362 110.7795 114.7158 109.7216 107.8808 106.6685 106.6962 111.341 110.9168 110.8621 107.0408 108.541 107.9887 131.2253 154.8402 111.1648 111.3359 110.6481 106.7416 108.3894 108.4138 111.2916 111.1279 111.1304 107.2265 107.9707 107.9206 111.2887 111.232 111.1786 107.2057 107.8825 107.8713 111.1893 111.0861 110.9194 106.7192 108.3169 108.4553 111.2522 111.295 111.1656 107.246 107.838 107.8612 116.771 123.4045 113.8397 113.4055 118.0159 119.5578 119.3506 114.1471 114.3736 116.5844 94.4386 91.3937 91.63 109.443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A149 A150 75 75 74 74 76 76 39 39 -1 -2 183.0237 estimate D2E/DX2|estimate D2E/DX2 179.2451 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 3 3 3 4 4 4 39 39 39 2 4 39 2 3 39 2 2 3 3 4 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 1 1 1 74 74 74 1 1 1 40 40 40 39 39 39 65 65 65 69 69 69 22 22 42 42 44 44 41 41 40 40 71 71 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 43 43 66 66 66 66 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 39 39 39 39 39 39 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 10 10 21 21 32 32 9 9 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 12 12 12 12 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 40 40 40 74 74 74 74 74 74 66 66 66 66 66 66 66 66 66 43 43 43 43 43 43 74 74 70 70 70 70 6 17 28 6 17 28 6 17 28 10 10 10 21 21 21 40 74 40 74 40 74 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 65 66 69 43 75 76 43 75 76 67 70 71 67 70 71 67 70 71 74 75 74 75 74 75 39 76 72 73 72 73 -20.9514 96.7399 -141.3841 -138.6462 -20.9549 100.9211 100.9371 -141.3716 -19.4956 -25.0349 80.739 -150.1715 -23.8341 -130.2558 100.3619 -22.5999 149.8377 92.9599 -94.6025 -136.3345 36.1031 -63.5473 179.7845 57.286 178.9007 62.2326 -60.266 55.0921 -61.576 175.9254 -64.5303 -179.5332 56.1893 52.1222 -62.8806 172.8418 175.6297 60.6268 -63.6507 46.0822 -67.627 170.3892 -71.8209 174.4699 52.4861 166.034 52.3249 -69.659 37.5996 -142.5708 36.1637 -144.9328 -5.1899 175.0 -55.5131 126.761 63.5908 -114.1352 -177.3676 4.9065 2.8147 -177.0138 -179.4425 0.729 176.9305 -2.9867 -0.8004 179.2825 -179.9803 0.2258 -0.1497 -179.9437 -179.7872 -0.3864 0.001 179.4019 -61.1821 57.5138 178.2187 119.0314 -122.2727 -1.5678 0.3256 -179.4797 179.7238 -0.0815 0.2766 -179.807 -179.92 -0.0037 -59.1726 60.3663 -179.3741 121.0295 -119.4315 0.8281 -53.7077 130.2957 65.2043 -110.7922 -176.8501 7.1534 3.1676 -175.7303 179.1936 0.2958 175.8945 -3.4122 -0.1073 -179.414 -179.1489 1.102 -0.2328 -179.9819 -179.9219 -0.0196 -0.1786 179.7237 -52.8863 66.2017 -173.8333 127.3723 -113.5397 6.4253 0.204 -179.5525 -179.8942 0.3493 -0.1389 179.1626 179.6158 -1.0827 -57.7509 61.7194 -178.042 122.5019 -118.0278 2.2108 -92.1112 89.4058 29.8488 -148.6342 147.6605 -30.8225 -0.2696 179.5315 178.2193 -1.9796 -179.4696 1.198 1.9912 -177.3412 -179.5213 0.1002 0.6596 -179.7189 179.9628 0.7567 0.3496 -178.8565 -60.2177 58.654 179.2907 119.3932 -121.7351 -1.0984 -0.7784 179.2172 -179.9789 0.0167 -0.6258 178.6987 179.3787 -1.2968 -56.1386 63.2906 -176.5109 123.8569 -116.714 3.4845 72.7013 -49.7222 -169.7869 -99.4336 138.1428 18.0782 -59.7245 -130.833 49.9219 116.1859 45.0775 -134.1677 47.8272 -21.955 -176.9902 -76.1504 -145.9326 59.0322 169.5553 99.773 -55.2622 -99.3973 -97.718 22.2461 23.9253 138.9386 140.6178 88.2677 -5.0377 1.708 -153.6782 155.7767 0.3905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 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= 676 RedAO= T EigKep= 2.93D-04 NBF= 676 NBsUse= 676 1.00D-06 EigRej= -1.00D+00 NBFU= 676 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 456 on scan point 7 out of 7 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00020 0.00059 0.00113 0.00136 0.00147 0.00210 0.00224 0.00303 0.00396 0.00516 0.00674 0.00804 0.00946 0.01030 0.01243 0.01379 0.01501 0.01553 0.01561 0.01579 0.01589 0.01611 0.01645 0.01670 0.01715 0.01819 0.01958 0.02005 0.02103 0.02134 0.02140 0.02160 0.02167 0.02185 0.02214 0.02223 0.02236 0.02264 0.02319 0.02445 0.02463 0.02620 0.02684 0.02868 0.03117 0.03519 0.03914 0.04267 0.04385 0.04474 0.04612 0.04969 0.05056 0.05336 0.05420 0.05543 0.05719 0.05788 0.06011 0.06238 0.06325 0.06713 0.06934 0.07037 0.07079 0.07099 0.07112 0.07129 0.07140 0.07175 0.07220 0.07285 0.07351 0.07838 0.08546 0.09438 0.09632 0.09776 0.09954 0.10437 0.10442 0.10686 0.11215 0.11582 0.12733 0.13083 0.13879 0.14503 0.14638 0.15011 0.15412 0.15749 0.15836 0.15918 0.15924 0.15951 0.15965 0.15982 0.15993 0.15995 0.16004 0.16006 0.16016 0.16017 0.16032 0.16047 0.16053 0.16073 0.16094 0.16126 0.16211 0.16374 0.16566 0.16912 0.16978 0.18938 0.19787 0.20435 0.22240 0.22761 0.23027 0.23204 0.23471 0.23526 0.23659 0.23692 0.23765 0.24186 0.24264 0.24664 0.24806 0.24931 0.25069 0.25269 0.25787 0.26149 0.26772 0.27458 0.28007 0.28873 0.29741 0.30787 0.30897 0.31219 0.31395 0.31723 0.31776 0.31878 0.31974 0.32123 0.32766 0.32912 0.33277 0.33597 0.33784 0.33979 0.34185 0.34268 0.34292 0.34303 0.34316 0.34329 0.34338 0.34366 0.34410 0.34445 0.34496 0.34523 0.34537 0.34558 0.34584 0.34606 0.34615 0.34639 0.34827 0.34881 0.34970 0.35057 0.35137 0.35159 0.35176 0.35241 0.35283 0.35349 0.35381 0.35481 0.35596 0.36019 0.36989 0.38249 0.38806 0.39494 0.40459 0.40840 0.41829 0.42245 0.42836 0.43004 0.43162 0.44544 0.45029 0.45509 0.45683 0.46167 0.46619 0.46857 0.47372 0.47479 0.47730 0.48140 0.48731 0.51465 0.52461 0.53878 0.56889 0.60233 0.63788 1.05690 1.07686 1.16870 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 RFO could not converge Lambda in 999 iterations. 1 2 1 0.00000712 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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 R82 R83 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 A148 A149 A150 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 3.91229 3.32182 3.31473 3.68054 2.83520 2.83287 2.84296 2.53446 2.53642 2.56548 1.83550 2.06852 2.06723 2.83842 2.64289 2.63792 2.65803 2.63059 2.84172 2.05800 2.64553 2.63140 2.85081 2.05694 2.06947 2.07031 2.84196 2.64428 2.64117 2.66256 2.62862 2.84218 2.05812 2.64673 2.62795 2.85010 2.05675 2.05400 2.06499 2.85757 2.65109 2.64835 2.66202 2.62412 2.84387 2.05736 2.64583 2.62173 2.84918 2.05180 2.69620 3.02204 2.06331 2.84329 2.06570 2.07137 2.07148 2.06764 8.44320 9.54583 2.07100 2.07111 2.06719 2.07214 2.07221 2.06877 2.07190 2.07274 2.06871 2.07138 2.07149 2.06773 2.07332 2.07094 2.06870 2.70020 2.76298 2.05787 2.71493 2.05525 2.05411 2.24722 2.35502 1.64491 1.65299 1.74591 2.19158 2.05012 1.98077 1.89818 1.85521 1.94566 1.89855 1.91057 1.95390 2.30750 2.30456 1.97758 1.85318 1.89552 1.99825 1.88845 1.92043 1.90474 2.08556 2.10613 2.09091 2.11103 2.07668 2.09547 2.06868 2.08442 2.13008 2.06965 2.13731 2.07618 2.05587 2.10632 2.12096 2.11802 2.07567 2.08949 1.85754 1.89340 2.00224 1.86455 1.91548 1.92471 2.10199 2.09319 2.08693 2.12356 2.06717 2.09242 2.07345 2.08270 2.12703 2.07105 2.13517 2.07697 2.05397 2.10863 2.12052 2.12419 2.06974 2.08920 1.84090 1.86644 2.04484 1.87226 1.92344 1.90779 2.14243 2.07487 2.06485 2.17548 2.00665 2.10103 2.07572 2.08579 2.12164 2.06949 2.13229 2.08128 2.05087 2.11251 2.11980 2.14005 2.06169 2.08145 2.67337 1.55724 2.03380 1.89687 1.97565 1.86650 1.94433 1.88652 1.89042 1.94160 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0.04185 -3.10163 -3.13620 0.00350 3.08979 -0.04871 -0.01491 3.12977 -3.13471 0.01029 0.00874 -3.12945 -3.14142 -0.01031 -0.00332 3.12779 -1.05283 1.01929 3.12555 2.09229 -2.11878 -0.01251 -0.00060 3.13188 3.13047 -0.02023 0.01335 -3.13136 -3.11905 0.01943 -1.25904 0.82574 2.93064 1.87310 -2.32530 -0.22041 -0.81340 2.37827 1.27649 -1.81502 -2.95721 0.23446 0.01572 -3.11646 3.10741 -0.02477 3.10807 -0.04378 0.01612 -3.13572 -3.11656 0.02033 0.01592 -3.13037 -3.13986 0.00195 0.00656 -3.13482 -1.04925 1.02293 3.12956 2.08749 -2.12350 -0.01687 -0.01058 -3.14004 3.13123 0.00177 0.00143 -3.12980 3.13080 -0.00042 -1.01599 1.06846 -3.11649 2.13820 -2.06053 0.03770 -1.56625 1.62509 0.53786 -2.55398 2.59137 -0.50047 -0.00287 3.13149 3.08924 -0.05959 -3.13546 0.00771 0.05365 -3.08636 -3.12111 0.01209 0.02706 -3.12293 3.13878 0.01439 0.00577 -3.11863 -1.04290 1.03424 3.13668 2.09007 -2.11598 -0.01354 -0.02108 3.11697 3.13783 -0.00731 -0.01380 3.12619 3.13136 -0.01184 -1.05022 1.03448 3.13428 2.08768 -2.11080 -0.01100 0.60425 -1.56575 2.63696 -2.23115 1.88204 -0.19844 -1.16509 -3.12937 0.00684 1.84003 -0.12425 3.01196 0.97771 -0.24568 -2.93476 -1.16621 -2.38960 1.20450 3.04437 1.82098 -0.86810 -1.26434 -1.41231 0.85582 0.70784 2.88537 2.73739 1.60279 -0.22737 0.03993 -2.66067 2.70599 0.00540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000028 0.000007 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.410938e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 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 43 43 45 45 45 49 49 49 53 53 53 57 57 57 61 61 61 66 66 66 67 70 70 74 74 2 3 4 39 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 74 65 66 69 42 43 44 74 75 46 47 48 50 51 52 54 55 56 58 59 60 62 63 64 67 70 71 70 72 73 75 76 2.0703 1.7578 1.7541 1.9477 1.5003 1.4991 1.5044 1.3412 1.3422 1.3576 0.9713 1.0946 1.0939 1.502 1.3986 1.3959 1.4066 1.392 1.5038 1.089 1.4 1.3925 1.5086 1.0885 1.0951 1.0956 1.5039 1.3993 1.3976 1.409 1.391 1.504 1.0891 1.4006 1.3907 1.5082 1.0884 1.0869 1.0927 1.5122 1.4029 1.4014 1.4087 1.3886 1.5049 1.0887 1.4001 1.3874 1.5077 1.0858 1.4268 1.5992 1.0919 1.5046 1.0931 1.0961 1.0962 1.0941 4.4679 5.0514 1.0959 1.096 1.0939 1.0965 1.0966 1.0947 1.0964 1.0968 1.0947 1.0961 1.0962 1.0942 1.0972 1.0959 1.0947 1.4289 1.4621 1.089 1.4367 1.0876 1.087 1.1892 1.2462 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0183|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 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 1 1 40 39 39 39 65 65 66 22 22 22 42 42 43 41 41 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 67 70 66 66 67 67 72 39 39 39 43 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 17 17 17 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 28 28 28 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 37 37 37 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 43 43 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 70 70 70 70 70 74 74 74 74 3 4 39 4 39 39 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 40 74 74 65 66 69 66 69 69 42 43 44 43 44 44 74 75 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 67 70 71 71 71 72 73 72 73 73 43 75 76 76 94.2464 94.7093 100.0331 125.568 117.4632 113.4897 108.7577 106.2958 111.4781 108.7788 109.4677 111.9505 132.2101 132.0418 113.307 106.1795 108.6053 114.4911 108.2001 110.0324 109.1338 119.4937 120.6724 119.8004 120.9532 118.9852 120.0616 118.5264 119.4287 122.0447 118.5824 122.4586 118.9563 117.7924 120.6834 121.522 121.3534 118.9273 119.7191 106.4291 108.4836 114.7197 106.8306 109.7492 110.2777 120.4353 119.9308 119.5722 121.6711 118.4401 119.8866 118.7998 119.33 121.8696 118.6623 122.336 119.0017 117.6839 120.8155 121.4969 121.7073 118.5876 119.7025 105.476 106.9393 117.1607 107.2724 110.2053 109.3083 122.7522 118.8816 118.307 124.6457 114.9729 120.3803 118.9298 119.5072 121.5613 118.5729 122.1711 119.2487 117.5065 121.0379 121.4553 122.6156 118.1261 119.2583 153.1727 89.223 116.5282 108.6824 113.1966 106.9427 111.4017 108.0898 108.313 111.2453 111.3087 110.9538 106.5993 108.2466 108.3152 122.6096 133.2134 111.3451 111.3687 110.7463 106.7406 108.2703 108.2049 111.354 111.3725 111.1815 107.0766 107.8103 107.8507 111.463 111.4032 111.305 106.9912 107.7679 107.6976 111.2466 111.1966 110.9653 106.6539 108.2597 108.3522 111.318 111.4242 111.3709 107.0721 107.4946 107.9507 117.6554 123.1445 113.1129 113.713 118.5519 119.8891 119.3973 114.8561 114.4776 116.0068 83.4498 118.1814 101.3937 69.1635 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004 A149 75 74 76 39 -1 219.575 -DE/DX|=|0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 3 3 3 4 4 4 39 39 39 2 4 39 2 3 39 2 2 3 3 4 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 1 1 1 74 74 74 1 1 1 40 40 40 39 39 39 65 65 65 69 69 69 22 22 42 42 44 44 41 41 40 40 71 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 43 43 66 66 66 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 39 39 39 39 39 39 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 10 10 21 21 32 32 9 9 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 12 12 12 12 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 40 40 40 74 74 74 74 74 74 66 66 66 66 66 66 66 66 66 43 43 43 43 43 43 74 74 70 70 70 6 17 28 6 17 28 6 17 28 10 10 10 21 21 21 40 74 40 74 40 74 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 65 66 69 43 75 76 43 75 76 67 70 71 67 70 71 67 70 71 74 75 74 75 74 75 39 76 72 73 72 -31.0959 85.8714 -151.8836 -157.3497 -40.3824 81.8626 87.7703 -155.2624 -33.0174 -10.9474 87.9291 -114.567 3.943 -94.6982 107.0284 17.9891 -177.6586 118.1668 -77.4809 -81.6708 82.6815 -60.7193 -176.8756 60.8892 -176.0896 67.7541 -54.4811 61.298 -54.8583 -177.0935 -58.2018 -172.838 63.3704 58.7514 -55.8848 -179.6764 179.8532 65.217 -58.5746 59.4067 -54.5713 -177.5789 -60.9646 -174.9426 62.0497 178.3327 64.3547 -58.6529 27.9061 -151.9867 16.9249 -163.607 -10.5684 169.8263 -50.2454 131.8621 69.2273 -108.6653 -172.1925 9.9149 2.3978 -177.7105 -179.691 0.2007 177.0318 -2.791 -0.8544 179.3229 -179.6054 0.5895 0.5008 -179.3043 -179.9899 -0.5905 -0.1901 179.2093 -60.3226 58.401 179.0809 119.8794 -121.3969 -0.717 -0.0345 179.4436 179.3628 -1.1591 0.7651 -179.4135 -178.7083 1.113 -72.1378 47.3116 167.9131 107.3205 -133.23 -12.6285 -46.6047 136.2648 73.1376 -103.993 -169.4358 13.4336 0.9008 -178.5597 178.0416 -1.419 178.0792 -2.5083 0.9238 -179.6637 -178.566 1.165 0.9119 -179.3572 -179.9004 0.1119 0.3758 -179.6119 -60.1179 58.6098 179.3109 119.6045 -121.6678 -0.9667 -0.6062 -179.911 179.4062 0.1013 0.0819 -179.3241 179.3818 -0.0243 -58.212 61.2182 -178.562 122.5099 -118.0599 2.16 -89.7398 93.1108 30.8173 -146.3321 148.4747 -28.6747 -0.1644 179.4209 177.0006 -3.4141 -179.6489 0.4418 3.074 -176.8353 -178.8262 0.6926 1.5502 -178.931 179.8389 0.8245 0.3303 -178.6841 -59.7539 59.2576 179.7184 119.7519 -121.2366 -0.7758 -1.2076 178.5889 179.7844 -0.419 -0.7909 179.1175 179.4135 -0.6782 -60.1732 59.2715 179.581 119.6153 -120.94 -0.6305 34.621 -89.7107 151.0866 -127.8353 107.833 -11.3697 -66.7546 -179.2996 0.3918 105.426 -7.1189 172.5725 56.0185 -14.0764 -168.1494 -66.8191 -136.914 69.0131 174.4293 104.3344 -49.7385 -72.4412 -80.9197 49.0348 40.5563 165.3195 156.841 91.833 -13.0273 2.2875 -152.445 155.0417 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 7 Grimme-D2 -0.0783217703 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;40,70,66,39,67;74,75,76;1/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(23,24)(26,27)(30,31);;(2,3);/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;4-1;1.2,2.1,3.1;/rA:76Al4N4OOOCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HOCCHHHCHHHCHHHCHHHCHHHCHHHHCOHHCHHHC2O1O1/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;s1;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;s66;s5;s40;s66s67;s66;s70;s70;;s74;s74;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0900835 0.0785010 0.0664054 -19.25408 -19.25225 -19.24158 -14.51364 -10.48237 -10.35664 -10.35187 -10.34693 -10.34631 -10.34507 -10.34271 -10.33975 -10.33576 -10.33444 -10.30478 -10.30094 -10.29832 -10.29802 -10.29787 -10.29519 -10.29514 -10.29512 -10.29501 -10.29333 -10.29231 -10.29089 -10.29081 -10.28808 -10.28794 -10.28227 -10.28153 -10.28089 -10.28060 -10.27960 -10.27899 -4.24208 -2.78327 -2.78128 -2.78097 -1.25450 -1.21067 -1.18514 -1.15456 -1.11479 -1.10691 -1.08154 -1.05980 -0.95755 -0.95047 -0.94889 -0.88818 -0.88422 -0.87333 -0.86736 -0.86399 -0.85639 -0.82222 -0.80787 -0.80117 -0.78092 -0.77661 -0.77296 -0.77108 -0.76347 -0.75859 -0.75653 -0.73313 -0.69272 -0.68396 -0.67451 -0.67165 -0.66232 -0.65383 -0.64940 -0.64069 -0.63072 -0.61147 -0.60667 -0.59715 -0.59545 -0.59481 -0.59350 -0.58984 -0.58285 -0.57683 -0.57417 -0.56644 -0.55880 -0.55225 -0.54205 -0.53376 -0.52646 -0.51905 -0.51455 -0.51411 -0.51249 -0.50947 -0.50291 -0.49511 -0.49236 -0.49134 -0.49015 -0.48960 -0.48817 -0.48404 -0.48052 -0.47915 -0.47725 -0.47492 -0.47240 -0.47131 -0.46936 -0.46679 -0.46353 -0.45956 -0.45695 -0.45382 -0.45073 -0.44625 -0.44133 -0.44046 -0.43995 -0.43363 -0.42293 -0.42171 -0.41722 -0.41504 -0.41226 -0.40737 -0.40407 -0.39980 -0.39950 -0.39426 -0.37626 -0.37008 -0.35777 -0.35460 -0.34524 -0.32007 -0.31467 -0.30801 -0.28312 -0.27703 -0.27565 0.05853 0.07002 0.07805 0.08445 0.08769 0.08795 0.12290 0.13339 0.13436 0.15653 0.15935 0.17359 0.17843 0.18404 0.19023 0.19102 0.20186 0.20537 0.20876 0.21344 0.21437 0.21628 0.21745 0.22023 0.22232 0.22460 0.22734 0.22897 0.23299 0.23616 0.23905 0.24080 0.24726 0.24869 0.25049 0.25684 0.26021 0.26383 0.26542 0.26919 0.27373 0.27437 0.27908 0.28137 0.28377 0.28442 0.28703 0.29234 0.29317 0.29583 0.30180 0.30240 0.30936 0.31134 0.31446 0.31674 0.31909 0.33155 0.33313 0.33631 0.34256 0.34359 0.34927 0.35308 0.36468 0.36558 0.36931 0.37368 0.37507 0.38313 0.39078 0.40109 0.40964 0.41943 0.42823 0.43077 0.44587 0.45481 0.45675 0.46185 0.46304 0.47382 0.47492 0.47726 0.48416 0.49145 0.49712 0.51660 0.52595 0.54562 0.55150 0.55572 0.56128 0.56612 0.58224 0.58750 0.59540 0.59945 0.60248 0.60846 0.61142 0.61495 0.62113 0.62205 0.62782 0.63086 0.63703 0.64020 0.64711 0.64887 0.64944 0.65076 0.65546 0.65674 0.65767 0.66052 0.66518 0.67003 0.67514 0.67681 0.68461 0.68601 0.69093 0.70071 0.70481 0.70529 0.71129 0.71313 0.71568 0.72170 0.72610 0.73066 0.73334 0.73998 0.74459 0.74540 0.74956 0.75431 0.75892 0.77146 0.77603 0.77938 0.78285 0.79300 0.79556 0.79812 0.80124 0.80446 0.81163 0.81586 0.82692 0.83188 0.84104 0.84576 0.84761 0.85107 0.85204 0.85488 0.85923 0.85997 0.86447 0.87022 0.87392 0.88219 0.88652 0.88989 0.89417 0.89635 0.89933 0.90049 0.90643 0.92036 0.92862 0.93370 0.93793 0.94134 0.94311 0.94805 0.95080 0.95392 0.95640 0.96036 0.97250 0.97277 0.97665 0.98571 0.98811 0.99074 0.99172 0.99491 0.99651 1.00077 1.00546 1.01477 1.01618 1.01722 1.02445 1.02497 1.02729 1.03003 1.03177 1.03691 1.04173 1.04385 1.05334 1.05613 1.05765 1.06380 1.06513 1.07368 1.07929 1.08311 1.08480 1.09542 1.09847 1.10137 1.10869 1.11764 1.11950 1.12359 1.13081 1.13812 1.14247 1.14790 1.15527 1.15974 1.16289 1.16778 1.17294 1.17608 1.18081 1.19266 1.19754 1.20756 1.21313 1.21646 1.22594 1.23452 1.24634 1.25511 1.27290 1.27491 1.28110 1.28787 1.29019 1.29697 1.30271 1.30878 1.32108 1.32384 1.33288 1.34151 1.34243 1.35504 1.36014 1.36324 1.36606 1.37600 1.38722 1.39355 1.39896 1.40879 1.41076 1.42128 1.43204 1.44668 1.45461 1.45740 1.46603 1.46805 1.47876 1.48272 1.48578 1.48748 1.49245 1.49269 1.49773 1.50370 1.50899 1.51301 1.51516 1.51953 1.52797 1.53527 1.55550 1.55995 1.56776 1.57507 1.58189 1.58546 1.59669 1.60129 1.60904 1.61470 1.63064 1.63382 1.64205 1.65025 1.66466 1.67885 1.69747 1.71568 1.72537 1.73799 1.74867 1.76304 1.78629 1.79390 1.80977 1.82379 1.82927 1.83849 1.84624 1.85502 1.86161 1.86977 1.87049 1.87396 1.88096 1.88541 1.88764 1.89491 1.89661 1.89906 1.90773 1.91427 1.92943 1.93268 1.94309 1.94809 1.95253 1.95937 1.96297 1.96634 1.97024 1.97331 1.97700 1.97955 1.98178 1.98392 1.98597 1.99250 1.99457 1.99925 2.00155 2.00497 2.01040 2.01462 2.02460 2.03665 2.03881 2.04962 2.05455 2.06403 2.07129 2.08075 2.08189 2.08892 2.09451 2.10143 2.11362 2.11776 2.12163 2.12578 2.13797 2.14532 2.15228 2.15468 2.15938 2.17147 2.18017 2.18920 2.19022 2.19676 2.20082 2.20882 2.21486 2.21988 2.23679 2.24985 2.25262 2.25662 2.25935 2.26181 2.26300 2.26554 2.27691 2.28743 2.30318 2.31474 2.31983 2.33123 2.33930 2.34561 2.35597 2.36067 2.36403 2.37193 2.37966 2.38805 2.39203 2.39524 2.39722 2.39877 2.40184 2.40251 2.41150 2.41786 2.42322 2.43207 2.43702 2.44218 2.45090 2.45433 2.45599 2.46331 2.46785 2.47144 2.47398 2.47702 2.48290 2.49419 2.49880 2.50186 2.50659 2.50863 2.51153 2.51841 2.53021 2.54410 2.55515 2.57305 2.58174 2.59108 2.61494 2.62826 2.65645 2.66360 2.67765 2.68232 2.69761 2.71178 2.72629 2.74356 2.76581 2.77089 2.77613 2.79676 2.79775 2.80816 2.81720 2.83781 2.85181 2.86461 2.87411 2.88378 2.88926 2.90283 2.90584 2.91859 2.93141 2.94418 2.95401 2.96469 2.96909 2.98907 2.99627 3.02028 3.02812 3.02905 3.03611 3.04271 3.05782 3.07878 3.08256 3.09159 3.09894 3.10332 3.16255 3.18793 3.19968 3.27505 3.29143 3.31531 3.32304 3.54257 3.54380 3.54718 3.95365 4.00727 4.11550 4.20955 4.22335 4.22458 4.23093 4.23297 4.23929 4.24185 4.27123 4.27802 4.31347 4.32751 4.33025 4.34895 4.36731 4.37379 4.37431 4.37903 4.42050 4.47430 4.47855 4.54036 4.54673 4.55286 4.55855 4.56958 4.58778 4.60615 4.61844 4.65032 4.67014 4.69268 4.74571 4.76397 4.92714 4.95083 4.98205 -1.4374 3.2324 1.9085 4.0196 -231.9849 -163.1701 -216.6306 -12.8998 9.8853 11.9164 -28.0564 40.7585 -12.7021 -12.8998 9.8853 11.9164 -1443.3592 -6547.3441 -728.9527 -631.2437 -2561.2049 -284.2521 -383.4167 -2457.8816 -271.0007 61.5905 -15294.4283 -162414.1869 -7401.2056 -15630.5756 -1827.9550 -17824.7751 -11120.9135 -1225.4604 -8925.9564 -32681.5878 -3489.1787 -31022.9823 -3457.4577 -466.6626 -4355.8211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;70,40,66,74,75,76,67,39;1/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(23,24)(26,27)(30,31);(5,6);/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:76Al5N4OOOCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HO3CCHHHCHHHCHHHCHHHCHHHCHHHHCOHHCHHHC3O1O/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;s1;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;s66;s5;s40;s66s67;s66;s70;s70;s39;s74;s1s74;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0912551 0.0790039 0.0702151 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= 650 651 653 653 653 MxSgAt= 76 MxSgA2= 76. 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783365548 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783191442 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783032830 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0781279702 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783678998 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0784704796 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783263620 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783338170 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783470216 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783542563 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783549846 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783586006 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783542273 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783549183 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783532168 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783530631 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783524751 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783518968 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783509116 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783491207 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783475888 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783462424 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783457049 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783460031 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783469497 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783480264 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786790977 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785848559 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785668056 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785383728 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785396209 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785310989 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785181099 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785117953 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785095744 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785133985 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785152235 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785171158 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785170451 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785149477 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785135261 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785123398 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787588848 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787055949 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786614150 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786711708 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786547892 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786476832 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786395478 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786377800 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786376736 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786383540 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786401101 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786411942 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786427294 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786436492 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786445302 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786452034 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786451557 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786450408 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0788450547 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787845172 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787683742 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787759060 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787557343 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787736319 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787772237 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787889221 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787898373 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787884481 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787838549 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787755565 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787593390 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787626542 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787835512 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787917273 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787731360 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787645907 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787591348 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0789755302 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787593038 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0773384304 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787586840 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0788678073 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786838787 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0781027221 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787575109 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787142244 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787006922 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787069794 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786586423 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787429612 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0784658724 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787067352 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787093872 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786029895 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786754430 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787267004 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786957320 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786893740 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786947513 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786997105 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786992787 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786999952 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787027961 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787026637 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787026853 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0788846694 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0789304961 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0789575327 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0790226983 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0789667360 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0788071713 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787839630 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787391993 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787050818 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787042391 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787091213 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787075725 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787100440 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787083788 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787089101 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0789058496 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0789025402 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0790940450 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0791954812 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0790929233 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0789649552 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0789108478 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786883812 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786956503 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0788178344 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0788182003 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787911276 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0788425501 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787785296 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786841736 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787110312 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787059752 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786773703 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786536815 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786372579 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786081149 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785893424 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785798449 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785742732 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785667387 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785529812 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785431404 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785015785 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785154252 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0763423985 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785087624 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0781123301 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785085661 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0782206597 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783849732 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785122782 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785095718 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785065402 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785024588 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0784988286 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0785043705 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787789703 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786969618 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0789892927 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786398626 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787352188 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787173971 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786843427 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786861186 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786741714 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786779473 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786787523 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786789175 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786790392 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786790036 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786790270 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786795229 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786805978 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786829266 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786865769 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786943700 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786930322 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0774098086 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0786927882 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= 676 RedAO= T EigKep= 2.96D-04 NBF= 676 NBsUse= 676 1.00D-06 EigRej= -1.00D+00 NBFU= 676 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= 651 652 654 654 654 MxSgAt= 76 MxSgA2= 76. 1 Closed 1 1 1 -2025.93784050055 -2026.18149739077 -0.243656890227 -2026.36669735467 -0.185199963903 -2026.43528413193 -0.068586777255 -2026.43766404289 -0.002379910956 -2026.43775217530 -0.000088132409 -2026.43776677761 -0.000014602311 -2026.43776838446 -0.000001606857 -2026.43776860371 -0.000000219251 -2026.43776865824 -0.000000054523 -2026.43776866890 -0.000000010665 -2026.43776867091 -0.000000002011 -2026.43776867130 -0.000000000385 -2026.43776867123 0.000000000066 -2026.43776867 14 2.009559270311e+03 -1.505954455422e+04 5.860691888953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1401798 IEndB= 1401798 NGot= 2952790016 MDV= 2951862511 LenX= 2951862511 LenY= 2951404859 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. -5.65509067e-01 1.27172808e+00 7.50858905e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 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 6 8 8 -0.000129317 0.000465368 -0.000500318 -0.000172421 0.000770517 0.000329851 -0.000276526 -0.002498855 0.001669632 0.002427551 -0.002038800 0.000595929 0.000194706 0.005533919 0.001225829 0.000399966 -0.000649797 -0.000684780 0.000130179 -0.000056921 0.001199370 -0.000534876 0.001059647 0.000130078 -0.001189755 0.000659865 0.000928621 -0.000686555 0.000114555 -0.000383034 0.000260178 -0.001019812 0.000334716 0.000582865 -0.000090171 -0.000553421 0.000870426 -0.000250467 -0.000774869 0.000708942 0.000734735 -0.000790683 -0.000634765 0.000571068 0.000130075 -0.000421837 0.001152195 -0.000021730 -0.000430822 -0.000968636 0.000231807 0.001068655 0.000016235 -0.000477028 -0.000189124 0.001282843 0.000053352 0.000836769 0.001267421 0.000285297 -0.000187973 0.000624684 0.000788870 0.000624387 -0.000994784 0.000106414 -0.000677791 -0.000385132 -0.000263576 -0.000895617 -0.000736804 -0.000251549 -0.001227710 0.000108360 -0.000517358 0.000077820 0.000823449 0.000180650 -0.000131601 0.001296032 -0.000332970 -0.000011513 0.000843545 -0.000201768 0.000647465 -0.000742176 0.000619937 -0.000676443 -0.001003999 -0.000343857 0.000006881 -0.001650593 -0.000504960 0.000989692 -0.000722248 0.000389792 0.000868332 0.000516539 0.000767548 -0.000298026 0.000732171 0.000019511 -0.000395364 0.001139727 -0.000011163 -0.001054740 0.000651689 -0.000699834 -0.000147853 -0.000702003 -0.000314074 -0.000675948 -0.000987751 -0.000722300 -0.000345776 -0.000347461 0.000379012 0.000120055 -0.000136940 -0.001291266 -0.000000402 0.000890094 0.000062867 0.001072716 -0.000692065 -0.000559209 0.000079916 -0.000523267 0.001323511 -0.000947450 -0.000990826 -0.000433882 -0.000198368 -0.000779238 -0.000354655 0.000016739 -0.000109812 0.001342214 0.001310644 0.000300381 -0.000209525 -0.000399357 0.001421773 0.000021989 0.000835405 -0.000178769 0.000544619 -0.001087047 0.000672026 0.000539738 0.000071552 0.000929012 -0.001005641 -0.000803616 -0.001025663 -0.000818363 0.000872403 -0.000409389 0.000390994 -0.000530370 -0.000469620 -0.001172537 -0.001201458 -0.000211171 0.000624603 -0.000198775 0.001462722 -0.000242525 -0.000430423 0.000677896 0.000179881 0.000640410 -0.000511133 0.001086364 -0.000786397 -0.001115324 -0.000370053 0.001029239 -0.000409617 -0.000913510 -0.000341821 -0.000742095 0.000603930 0.001326595 0.000341642 -0.000054206 0.000007181 -0.000157827 -0.001372697 -0.000542340 0.001367674 0.000011448 -0.000758064 0.000150250 -0.000030082 -0.000456466 0.000699048 -0.000389263 0.000241723 -0.000062186 0.000318120 0.000399259 -0.004510307 -0.000320269 -0.000132408 -0.001018971 0.000181976 -0.000460460 0.000042048 -0.000704342 -0.000200082 0.000154356 0.001206203 0.000891350 -0.000249921 -0.000727059 0.001196787 0.000471681 0.000596253 -0.000015917 0.001178231 -0.000088221 -0.015906618 -0.000864248 0.011123649 0.015983402 -0.000108600 -0.011118072 0.015983402 0.002019382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2026.43179449994 -2026.43179450 1 2.009183978618e+03 -1.517187448513e+04 5.916338329744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1401798 IEndB= 1401798 NGot= 2952790016 MDV= 2951862511 LenX= 2951862511 LenY= 2951404859 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) PT838767.700S 2016-06-14T08:48:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 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 C O O 1.048112 -0.557772 -0.699373 -0.696130 -0.697416 -0.252851 0.222986 0.216145 0.052969 0.334309 0.074744 -0.297161 0.176204 0.133675 -0.311092 0.184023 -0.239141 0.240035 0.211155 0.056996 0.335105 0.077953 -0.298256 0.175913 0.130385 -0.310538 0.183178 -0.302059 0.216936 0.242739 0.096432 0.221308 0.092843 -0.291292 0.181733 0.130635 -0.289011 0.180117 -0.639599 -0.072883 -0.577098 0.191457 0.181955 0.184062 -0.573971 0.190930 0.190262 0.185788 -0.590659 0.190967 0.191263 0.188760 -0.591140 0.189405 0.189569 0.186708 -0.575445 0.188822 0.195484 0.182498 -0.591069 0.189282 0.189529 0.187172 0.170896 0.049684 -0.512643 0.474238 0.174671 -0.171697 0.208572 0.223659 0.212742 0.800405 -0.399981 -0.387134 0.00000 -19.28854 -19.25436 -19.25364 -14.51144 -10.48561 -10.36636 -10.36566 -10.35786 -10.35629 -10.34679 -10.34524 -10.34072 -10.33489 -10.33434 -10.30638 -10.30202 -10.29863 -10.29807 -10.29755 -10.29573 -10.29570 -10.29551 -10.29526 -10.29338 -10.29286 -10.29112 -10.29077 -10.28836 -10.28826 -10.28307 -10.28266 -10.28180 -10.28136 -10.27984 -10.27948 -4.26728 -2.80856 -2.80694 -2.80613 -1.23404 -1.19604 -1.15472 -1.15011 -1.13566 -1.11319 -1.10765 -1.05740 -0.95649 -0.94942 -0.94779 -0.88726 -0.88310 -0.87269 -0.86616 -0.86308 -0.85658 -0.85404 -0.80806 -0.79978 -0.78076 -0.77945 -0.77300 -0.77177 -0.76786 -0.75991 -0.75671 -0.73266 -0.71677 -0.69278 -0.67558 -0.66949 -0.66696 -0.66226 -0.65422 -0.65326 -0.63402 -0.63023 -0.61981 -0.61107 -0.59767 -0.59610 -0.58533 -0.58257 -0.57764 -0.57562 -0.56790 -0.55926 -0.55614 -0.55108 -0.54897 -0.52675 -0.52131 -0.51715 -0.51489 -0.51334 -0.51199 -0.50879 -0.50215 -0.49522 -0.49281 -0.49075 -0.48964 -0.48909 -0.48732 -0.48600 -0.48399 -0.48011 -0.47726 -0.47503 -0.47126 -0.47089 -0.46890 -0.46735 -0.46336 -0.45955 -0.45409 -0.45297 -0.45052 -0.44574 -0.44128 -0.43359 -0.43295 -0.42509 -0.42299 -0.42066 -0.41687 -0.41502 -0.41143 -0.40708 -0.40440 -0.40214 -0.40109 -0.39806 -0.39493 -0.38974 -0.37062 -0.36823 -0.35222 -0.32006 -0.31307 -0.30628 -0.28387 -0.27607 -0.27518 0.05836 0.06972 0.07830 0.08180 0.08759 0.09134 0.11441 0.11708 0.15347 0.15515 0.15728 0.17181 0.17841 0.18357 0.19138 0.19761 0.20019 0.20107 0.20621 0.21115 0.21485 0.21641 0.21673 0.21946 0.22212 0.22329 0.22719 0.23017 0.23277 0.23916 0.23993 0.24438 0.24633 0.24880 0.25075 0.25394 0.25914 0.26435 0.26637 0.26678 0.27071 0.27349 0.27575 0.27817 0.28073 0.28388 0.28657 0.29186 0.29219 0.29407 0.29681 0.30334 0.30605 0.31162 0.31647 0.32017 0.32437 0.33058 0.33426 0.33643 0.34253 0.34507 0.35024 0.35539 0.36114 0.36545 0.36734 0.37147 0.37807 0.38219 0.38312 0.39648 0.40830 0.41944 0.42346 0.43086 0.44412 0.44835 0.45351 0.45871 0.46402 0.46851 0.47612 0.47799 0.48169 0.48347 0.49063 0.49842 0.50322 0.53253 0.54690 0.54984 0.56274 0.56870 0.57023 0.58894 0.59539 0.59839 0.60087 0.60410 0.60762 0.61125 0.61799 0.62547 0.62864 0.63454 0.64153 0.64201 0.64618 0.64971 0.65113 0.65313 0.65631 0.65724 0.65847 0.66502 0.66745 0.66946 0.67269 0.67749 0.68383 0.68465 0.69562 0.69853 0.69957 0.70692 0.70826 0.71400 0.71661 0.71981 0.72526 0.72962 0.73407 0.73702 0.74026 0.74690 0.74978 0.75621 0.75850 0.76129 0.77402 0.77828 0.78150 0.78325 0.78476 0.79745 0.80090 0.80950 0.81213 0.81528 0.82377 0.82647 0.83149 0.83883 0.84556 0.84684 0.84891 0.85315 0.85750 0.85808 0.86374 0.86875 0.87704 0.87819 0.88338 0.88715 0.88983 0.89495 0.90455 0.90672 0.91441 0.91971 0.92416 0.92830 0.93645 0.94224 0.94527 0.94866 0.95118 0.95222 0.95487 0.96363 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1.79670 1.81168 1.82564 1.84290 1.85211 1.86088 1.86320 1.87194 1.87480 1.87760 1.88057 1.88187 1.89175 1.89256 1.89694 1.90510 1.91066 1.92220 1.93348 1.93884 1.94484 1.94751 1.94989 1.95268 1.95666 1.96209 1.96693 1.96874 1.97015 1.97561 1.97903 1.98058 1.98458 1.98780 1.98808 1.99232 1.99437 1.99897 2.00351 2.00480 2.00987 2.01003 2.02606 2.03044 2.03733 2.04852 2.05180 2.05982 2.07090 2.07579 2.08126 2.09332 2.09800 2.11036 2.11601 2.12145 2.12866 2.13594 2.14746 2.14883 2.15528 2.16052 2.16729 2.17512 2.18303 2.19117 2.19801 2.20486 2.21102 2.21423 2.22713 2.22886 2.23303 2.25370 2.26036 2.26370 2.26835 2.28125 2.28702 2.29421 2.30093 2.30753 2.32250 2.33135 2.33711 2.34831 2.35609 2.36305 2.36867 2.37085 2.37833 2.38101 2.39078 2.39284 2.39979 2.40337 2.40934 2.41535 2.41780 2.41999 2.42479 2.42806 2.43927 2.44171 2.45213 2.45505 2.45933 2.46256 2.46569 2.46947 2.47229 2.47789 2.48012 2.48518 2.48775 2.50017 2.50107 2.50501 2.50832 2.51292 2.51862 2.52803 2.53748 2.55038 2.57671 2.58424 2.59464 2.62890 2.63385 2.65045 2.65906 2.66581 2.67760 2.69605 2.70254 2.72928 2.73931 2.76391 2.76482 2.77453 2.79126 2.79383 2.80053 2.80987 2.83365 2.84247 2.84633 2.86572 2.87974 2.88308 2.89589 2.90320 2.90660 2.91856 2.92963 2.94357 2.95662 2.96892 2.98304 2.99903 3.00225 3.00572 3.02040 3.02248 3.02853 3.03962 3.04501 3.06064 3.08934 3.11153 3.13032 3.15382 3.18685 3.20331 3.27708 3.28738 3.32634 3.33081 3.53335 3.53992 3.54323 3.97877 4.07427 4.17274 4.19848 4.21769 4.22293 4.22673 4.23372 4.24297 4.25316 4.27129 4.28527 4.31938 4.32340 4.34894 4.35106 4.36682 4.36765 4.37814 4.38106 4.40939 4.47235 4.47857 4.49394 4.54339 4.55314 4.55794 4.57170 4.58764 4.60382 4.60836 4.65501 4.67902 4.68781 4.72197 4.74322 4.91887 4.95009 4.97628 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 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