1-Jun-2016 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (5D, 7F) 6-311G(d,p) 525.3157379999996 0 1 AuxInfo=1/0/N:64,52,56,60,48,44,12,34,23,15,37,26,6,28,17,14,36,25,11,33,22,9,31,20,10,32,21,2,3,5,4;40,69,41,73,74,75,39,72;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:76Al6N4O3OOCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HO3CCHHCHHHCHHHCHHHCHHHCHHHCHHHHCHHO3C3O1O1H/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3s9;s10;s11;s12;s12;s9s14;s15;s2;s17;s17;s17;s4s20;s21;s22;s23;s23;s20s25;s26;s2;s28;s28;s28;s5s31;s32;s33;s34;s34;s31s36;s37;s1;s39;s39s40;s40;s40;s22;s44;s44;s44;s33;s48;s48;s48;s36;s52;s52;s52;s25;s56;s56;s56;s11;s60;s60;s60;s14;s64;s64;s64;s41;s41;s69;s69;s1s69;s72;s73;s73;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16671.inp" -scrdir="/scratch/" chk=Guess.chk nprocshared=8 mem=30GB #p opt=(ts,calcfc,noeigentest,notrustupdate) freq=noraman iop(1/8=1) w 1/5=1,8=1,9=1,10=4,11=1,14=-1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=32201,71=2,72=93,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=93/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=1,9=1,10=4,11=1,14=-1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=32205,71=1,72=93,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=93/2 7/30=1/1,2,3,16 1/5=1,8=1,9=1,11=1,14=-1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Dimer 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 27 14 16 16 16 12 1 1 12 12 12 12 1 12 12 1 12 1 1 12 12 12 12 1 12 12 1 12 1 1 12 12 12 12 1 12 12 1 16 12 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 12 1 1 16 12 16 16 1 26.9815413 14.0030740 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 15.9949146 15.9949146 1.0078250 5 2 0 0 0 0 1 1 0 0 0 0 1 0 0 1 0 1 1 0 0 0 0 1 0 0 1 0 1 1 0 0 0 0 1 0 0 1 0 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 0 1 1 0 0 0 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 1 1 1 2 2 2 3 3 4 5 6 6 6 9 9 10 11 11 12 12 14 14 15 17 17 17 20 20 21 22 22 23 23 25 25 26 28 28 28 31 31 32 33 33 34 34 36 36 37 39 39 40 40 40 41 41 44 44 44 48 48 48 52 52 52 56 56 56 60 60 60 64 64 64 69 69 69 72 73 73 4 5 72 6 17 28 10 76 21 32 7 8 9 10 15 11 12 60 13 14 15 64 16 18 19 20 21 26 22 23 44 24 25 26 56 27 29 30 31 32 37 33 34 48 35 36 37 52 38 40 41 41 42 43 68 69 45 46 47 49 50 51 53 54 55 57 58 59 61 62 63 65 66 67 70 71 72 73 74 75 1.7967 1.7974 1.9315 1.4835 1.4981 1.4951 1.3983 0.9682 1.3351 1.3355 1.0908 1.0964 1.5111 1.3866 1.3975 1.397 1.3884 1.5036 1.0861 1.3966 1.3876 1.5048 1.086 1.0917 1.0961 1.5029 1.4006 1.3939 1.4065 1.3907 1.5022 1.0878 1.3977 1.3905 1.5075 1.0872 1.0917 1.0957 1.4982 1.4042 1.3894 1.4046 1.3948 1.5054 1.088 1.3938 1.3943 1.5072 1.0873 1.454 1.4588 1.454 1.0829 1.0824 1.0842 1.5097 1.0963 1.0923 1.0927 1.0899 1.0946 1.0947 1.0931 1.0957 1.093 1.0937 1.0954 1.0928 1.0936 1.0947 1.0907 1.0938 1.094 1.0916 1.0906 1.0906 1.4124 1.7177 1.199 1.1913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 4 4 5 6 6 17 10 1 1 2 2 2 7 7 8 6 6 10 3 3 9 10 10 12 11 11 13 12 12 15 9 9 14 2 2 2 18 18 19 17 17 21 4 4 20 21 21 23 22 22 24 23 23 26 20 20 25 2 2 2 29 29 30 28 28 32 5 5 31 32 32 34 33 33 35 34 34 37 31 31 36 39 39 41 41 42 39 39 40 40 68 22 22 22 45 45 46 33 33 33 49 49 50 36 36 36 53 53 54 25 25 25 57 57 58 11 11 11 61 61 62 14 14 14 65 65 66 41 41 41 70 70 71 1 1 69 72 72 74 1 1 1 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 40 40 40 40 40 41 41 41 41 41 44 44 44 44 44 44 48 48 48 48 48 48 52 52 52 52 52 52 56 56 56 56 56 56 60 60 60 60 60 60 64 64 64 64 64 64 69 69 69 69 69 69 72 72 72 73 73 73 5 72 72 17 28 28 76 21 32 7 8 9 8 9 9 10 15 15 9 11 11 12 60 60 13 14 14 15 64 64 14 16 16 18 19 20 19 20 20 21 26 26 20 22 22 23 44 44 24 25 25 26 56 56 25 27 27 29 30 31 30 31 31 32 37 37 31 33 33 34 48 48 35 36 36 37 52 52 36 38 38 42 43 42 43 43 68 69 68 69 69 45 46 47 46 47 47 49 50 51 50 51 51 53 54 55 54 55 55 57 58 59 58 59 59 61 62 63 62 63 63 65 66 67 66 67 67 70 71 72 71 72 72 69 73 73 74 75 75 106.6779 95.9913 98.3277 108.48 107.0914 107.0046 112.4137 125.8419 124.5269 107.4535 107.8816 117.2161 107.3369 108.9836 107.5788 125.7219 116.8663 117.393 119.2052 118.0499 122.7444 117.6591 120.8597 121.4789 118.7043 121.808 119.4877 118.2784 120.4246 121.2937 122.101 118.4204 119.4748 107.7749 107.9816 113.7218 106.962 110.2622 109.8835 119.1007 120.8612 120.0272 120.4714 119.9237 119.5964 118.7396 119.1254 122.1318 118.5035 122.5287 118.9665 117.721 120.7812 121.4828 121.3819 118.879 119.7389 106.4475 108.3004 115.1066 107.733 108.4828 110.468 117.5097 121.7189 120.48 119.4463 121.3277 119.2196 118.6193 120.6135 120.7663 118.21 122.8051 118.9849 117.5782 121.1859 121.2344 121.1662 118.987 119.8378 112.8102 114.1861 120.3881 118.2249 117.171 113.3119 111.1705 119.6164 119.5336 117.8401 110.8772 110.7807 111.0431 106.471 107.8049 109.7175 110.8189 111.538 110.7141 108.598 107.8159 107.205 111.3389 111.2511 111.3314 107.2292 108.0941 107.3982 111.2829 111.3242 111.2921 107.2184 107.9614 107.5666 111.401 111.8767 110.279 107.4329 108.035 107.6442 110.8781 110.9548 111.2846 107.2742 108.1627 108.1345 109.8379 109.6985 108.9281 109.3964 108.9537 110.0111 115.309 120.0599 115.9973 108.3763 107.4309 144.187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 5 72 4 72 4 4 5 5 17 17 17 28 28 28 6 6 6 28 28 28 6 6 6 17 17 17 76 76 1 1 1 1 2 2 7 7 8 8 6 6 15 15 6 6 10 10 3 3 9 9 10 10 60 60 10 10 10 12 12 12 11 11 13 13 12 12 64 64 12 12 12 15 15 15 2 2 18 18 19 19 17 17 26 26 17 17 21 21 4 4 20 20 21 21 44 44 21 21 21 23 23 23 22 22 24 24 23 23 56 56 23 23 23 26 26 26 2 2 29 29 30 30 28 28 37 37 28 28 32 32 5 5 31 31 32 32 48 48 32 32 32 34 34 34 33 33 35 35 34 34 52 52 34 34 34 37 37 37 42 42 43 43 39 39 39 40 40 40 68 68 68 41 41 70 70 71 71 1 1 69 69 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 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 40 40 40 40 41 41 41 41 41 41 41 41 41 69 69 69 69 69 69 72 72 72 72 4 4 5 5 72 72 72 72 6 6 6 6 6 6 17 17 17 17 17 17 28 28 28 28 28 28 10 10 21 21 32 32 9 9 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 12 12 12 12 60 60 60 60 60 60 14 14 14 14 15 15 15 15 64 64 64 64 64 64 20 20 20 20 20 20 21 21 21 21 26 26 26 26 22 22 22 22 23 23 23 23 44 44 44 44 44 44 25 25 25 25 26 26 26 26 56 56 56 56 56 56 31 31 31 31 31 31 32 32 32 32 37 37 37 37 33 33 33 33 34 34 34 34 48 48 48 48 48 48 36 36 36 36 37 37 37 37 52 52 52 52 52 52 41 41 41 41 69 69 69 69 69 69 69 69 69 72 72 72 72 72 72 73 73 73 73 21 21 32 32 69 73 69 73 7 8 9 7 8 9 18 19 20 18 19 20 29 30 31 29 30 31 9 11 20 22 31 33 10 15 10 15 10 15 3 11 3 11 14 16 14 16 12 60 12 60 13 14 13 14 61 62 63 61 62 63 15 64 15 64 9 16 9 16 65 66 67 65 66 67 21 26 21 26 21 26 4 22 4 22 25 27 25 27 23 44 23 44 24 25 24 25 45 46 47 45 46 47 26 56 26 56 20 27 20 27 57 58 59 57 58 59 32 37 32 37 32 37 5 33 5 33 36 38 36 38 34 48 34 48 35 36 35 36 49 50 51 49 50 51 37 52 37 52 31 38 31 38 53 54 55 53 54 55 68 69 68 69 70 71 72 70 71 72 70 71 72 1 73 1 73 1 73 74 75 74 75 57.6211 158.1929 -139.1912 121.9513 130.0995 -83.3991 -122.0217 24.4797 173.2341 57.7877 -63.7313 58.0609 -57.3855 -178.9046 57.7718 -57.4514 -179.673 173.0016 57.7784 -64.4432 165.1333 49.5305 -74.6437 48.9777 -66.6252 169.2006 120.6376 -59.6138 48.6283 -132.4366 49.1471 -131.7817 -24.7069 156.9183 97.5414 -80.8334 -146.3833 35.2419 0.0624 -179.6738 178.4295 -1.3067 178.9498 -1.7638 0.4359 179.7223 -178.717 1.8299 1.0221 -178.431 -179.7992 0.1559 -0.3498 179.6053 -64.5855 55.6867 175.4601 115.9825 -123.7452 -3.9718 -0.9672 179.6865 178.9876 -0.3588 0.6624 -178.6167 -179.9972 0.7237 -59.8659 59.2378 179.694 120.8078 -120.0885 0.3677 -55.4507 125.7527 65.7252 -113.0714 -176.6156 4.5877 0.8139 -178.1246 179.6208 0.6823 177.8942 -1.9714 -0.8913 179.2431 -179.0662 0.2912 -0.1218 179.2356 -179.8366 -0.2551 0.8263 -179.5921 -75.0633 42.9257 165.1096 104.2713 -137.7397 -15.5558 0.0649 -178.5437 179.6446 1.036 0.5121 -179.6235 179.1104 -1.0252 -43.9419 75.6022 -164.4064 137.5024 -102.9535 17.0378 -60.9936 125.1804 58.1047 -115.7212 175.9801 2.1541 9.0997 -169.9913 -176.9941 3.915 172.3464 -6.5558 -1.2989 179.7989 177.3538 -3.0011 -3.5729 176.0722 -179.3089 0.6881 1.0465 -178.9564 2.0975 123.2213 -117.4893 -178.2651 -57.1412 62.1481 1.8934 -177.6604 -178.1096 2.3366 -1.5804 177.3126 177.9731 -3.1339 -32.4219 87.1244 -153.1204 148.0407 -92.413 27.3421 0.8371 160.7995 -155.4504 4.512 95.308 -144.4163 -23.9505 161.8003 -77.924 42.5418 -37.8856 82.3901 -157.1441 39.5271 -108.3687 -80.2809 131.8233 159.8003 11.9045 -130.7456 49.9074 15.5361 -163.8109 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 1.00e-02 1.00e-07 1.00e-06 410 456 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 944 RedAO= T EigKep= 1.06D-04 NBF= 944 NBsUse= 944 1.00D-06 EigRej= -1.00D+00 NBFU= 944 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. saddle point Step number 109 out of a maximum of 410 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00041 0.00002 0.00039 0.00074 0.00104 0.00144 0.00201 0.00258 0.00378 0.00436 0.00486 0.00603 0.00797 0.01080 0.01188 0.01335 0.01494 0.01532 0.01588 0.01654 0.01684 0.01700 0.01763 0.01900 0.01923 0.01928 0.01962 0.01981 0.02088 0.02115 0.02120 0.02147 0.02218 0.02414 0.02498 0.02521 0.02570 0.02640 0.02666 0.02756 0.02851 0.02931 0.03152 0.03404 0.03784 0.04194 0.04582 0.04606 0.04942 0.05011 0.05179 0.05413 0.05514 0.05552 0.05580 0.05583 0.05679 0.05688 0.05705 0.05722 0.05745 0.05761 0.05833 0.05890 0.06008 0.06038 0.06472 0.07168 0.07602 0.07971 0.08458 0.08949 0.09105 0.09278 0.09521 0.09568 0.10225 0.10728 0.11182 0.11469 0.11765 0.11892 0.11956 0.12022 0.12054 0.12096 0.12160 0.12175 0.12178 0.12275 0.12416 0.12580 0.12689 0.12775 0.13554 0.14206 0.14395 0.14456 0.14616 0.14690 0.14721 0.14746 0.14844 0.14889 0.14944 0.14965 0.15002 0.15155 0.15556 0.15766 0.16929 0.17569 0.17805 0.18157 0.18229 0.18453 0.18589 0.18789 0.19022 0.19181 0.19311 0.19343 0.19582 0.19802 0.19953 0.20121 0.20290 0.20441 0.20626 0.20932 0.21130 0.21397 0.22005 0.22535 0.23134 0.23395 0.23775 0.24333 0.24981 0.26030 0.28140 0.28147 0.28946 0.29490 0.30057 0.30376 0.30970 0.31293 0.31462 0.31661 0.32022 0.32237 0.32358 0.32541 0.32604 0.32726 0.32861 0.33169 0.33343 0.33378 0.33425 0.33445 0.33459 0.33503 0.33661 0.33705 0.33755 0.33906 0.34022 0.34070 0.34189 0.34249 0.34389 0.34486 0.34576 0.34584 0.34742 0.34813 0.34921 0.34945 0.34971 0.35414 0.35478 0.35530 0.35652 0.35722 0.35740 0.35824 0.35957 0.36094 0.36137 0.36321 0.36614 0.37209 0.37540 0.37827 0.38759 0.39966 0.40360 0.41782 0.42304 0.43564 0.45774 0.46212 0.46745 0.46985 0.47083 0.48570 0.48829 0.48990 0.49346 0.50697 0.51994 0.52089 0.53248 0.56366 0.77471 0.98079 1.10693 1.30000 1.63126 2.86444 R78 D157 D156 D158 D154 1 -0.63735 -0.25613 -0.24726 -0.24677 -0.24229 A139 D153 D155 R3 A137 RFO could not converge Lambda in 999 iterations. 1 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 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 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 3.39495 3.39781 3.64936 2.80288 2.83104 2.82565 2.64292 1.82946 2.52368 2.52417 2.06133 2.07205 2.85621 2.62041 2.64068 2.63993 2.62399 2.84215 2.05245 2.63899 2.62239 2.84394 2.05231 2.06311 2.07123 2.83988 2.64764 2.63347 2.65784 2.62886 2.83958 2.05590 2.64040 2.62818 2.84886 2.05446 2.06292 2.07081 2.83135 2.65201 2.62739 2.65625 2.63385 2.84467 2.05631 2.63565 2.63301 2.84857 2.05457 2.74725 2.75652 2.74777 2.04639 2.04543 2.04888 2.85386 2.07242 2.06352 2.06550 2.05955 2.06819 2.06890 2.06671 2.07005 2.06500 2.06698 2.06988 2.06502 2.06714 2.06768 2.06135 2.06751 2.06696 2.06299 2.06082 2.06096 2.66991 3.23985 2.26601 2.25175 1.86032 1.67860 1.71573 1.89206 1.86978 1.86862 1.96479 2.19756 2.16931 1.87529 1.88282 2.04813 1.87282 1.89948 1.87849 2.19549 2.03822 2.04900 2.07923 2.06124 2.14264 2.05297 2.11266 2.11755 2.07133 2.12624 2.08561 2.06444 2.10244 2.11628 2.13082 2.06705 2.08528 1.88110 1.88439 1.98502 1.86625 1.92523 1.91753 2.07880 2.10865 2.09560 2.10073 2.09570 2.08662 2.07227 2.08198 2.12887 2.06777 2.13910 2.07628 2.05429 2.10824 2.12038 2.11839 2.07502 2.08977 1.85764 1.89074 2.00717 1.88031 1.89457 1.92840 2.05163 2.12447 2.10269 2.08527 2.11714 2.08072 2.07028 2.10507 2.10781 2.06332 2.14338 2.07648 2.05219 2.11156 2.11944 2.11483 2.07657 2.09168 1.96882 1.99267 2.10197 2.06211 2.04556 1.97742 1.94100 2.08826 2.08476 2.05731 1.93629 1.93084 1.93868 1.86592 1.87780 1.91215 1.93558 1.94690 1.93148 1.89741 1.87901 1.87092 1.94533 1.94222 1.94102 1.87097 1.88431 1.87671 1.94201 1.94330 1.94225 1.87130 1.88398 1.87780 1.94085 1.95920 1.92405 1.87351 1.88489 1.87838 1.93449 1.93818 1.94193 1.87247 1.88608 1.88821 1.91683 1.91427 1.90126 1.91028 1.90307 1.91806 2.01433 2.09650 2.02676 1.89410 1.87503 2.51395 1.00607 2.76174 -2.42733 2.12747 2.27051 -1.44601 -2.13089 0.43578 3.01069 0.99653 -1.12711 0.99962 -1.01455 -3.13819 1.01123 -0.99902 -3.13177 3.02306 1.01282 -1.11993 2.88538 0.86756 -1.29929 0.85870 -1.15912 2.95722 2.08849 -1.06567 0.85732 -2.30247 0.86184 -2.29193 -0.41237 2.76335 1.72060 -1.38686 -2.53825 0.63747 0.00034 -3.12806 3.10761 -0.02079 3.11446 -0.03623 0.00405 3.13654 -3.10993 0.03065 0.01860 -3.12400 -3.13788 0.00054 0.00473 -3.14004 -1.22478 0.87450 2.96835 1.91577 -2.26814 -0.17428 -0.01614 3.13277 3.12225 -0.01203 0.01379 -3.11861 -3.13518 0.01561 -1.09317 0.98642 3.09081 2.05595 -2.14763 -0.04324 -0.96155 2.19805 1.15418 -1.96940 -3.07589 0.08371 0.00343 -3.12006 3.12715 0.00366 3.10914 -0.03010 -0.01427 3.12967 -3.11616 0.01317 0.00739 3.13672 -3.14037 -0.00850 0.01383 -3.13749 -1.44719 0.62065 2.74821 1.68173 -2.53362 -0.40606 -0.00165 -3.11823 3.13018 0.01360 0.01312 -3.13085 3.12952 -0.01445 -0.78937 1.29711 -2.89121 2.37819 -1.81852 0.27635 -1.06682 2.17495 1.01125 -2.03018 3.06950 0.02808 0.15460 -2.97507 -3.08585 0.06766 3.01759 -0.10783 -0.02095 3.13682 3.08943 -0.06032 -0.06431 3.06913 -3.12649 0.01569 0.02326 -3.11774 0.08307 2.20076 -2.00107 -3.06685 -0.94915 1.13220 0.03041 -3.10934 -3.11059 0.03285 -0.02771 3.09757 3.11203 -0.04588 -0.77336 1.31421 -2.87704 2.37016 -1.82546 0.26647 0.01447 2.80543 -2.71348 0.07748 1.66936 -2.51378 -0.41383 2.82974 -1.35340 0.74655 -0.65633 1.44371 -2.73952 0.68767 -1.90254 -1.40407 2.28891 2.78528 0.19507 -2.28217 0.87094 0.28059 -2.84948 0.00013 0.00024 -0.00124 -0.00001 -0.00006 -0.00002 -0.00010 -0.00003 -0.00003 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00005 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00015 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00006 0.00009 -0.00022 0.00514 -0.00033 -0.00029 -0.00016 0.00016 0.00024 -0.00002 0.00000 0.00000 0.00000 0.00029 0.00011 -0.00001 0.00006 -0.00007 0.00000 0.00006 -0.00004 -0.00006 0.00005 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00011 -0.00005 -0.00005 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00008 0.00000 -0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00004 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00003 -0.00003 0.00003 -0.00007 0.00001 0.00006 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00017 -0.00021 0.00030 -0.00023 0.00030 0.00001 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0.47148 0.47481 0.48773 0.48859 0.49211 0.49448 0.49774 0.50178 0.50454 0.50663 0.50856 0.50948 0.51609 0.51801 0.52388 0.52424 0.52565 0.53183 0.53897 0.54144 0.54549 0.54956 0.55899 0.56361 0.56687 0.56837 0.57015 0.57027 0.57365 0.57652 0.58040 0.58315 0.58825 0.58948 0.59384 0.59607 0.60104 0.60195 0.60747 0.61498 0.61513 0.61670 0.61866 0.62585 0.63076 0.63348 0.63843 0.64023 0.64110 0.64426 0.64582 0.64776 0.65119 0.65322 0.65654 0.65770 0.66269 0.66436 0.66819 0.66933 0.67144 0.67235 0.67500 0.67955 0.68445 0.68637 0.68879 0.69178 0.69420 0.69599 0.69796 0.70362 0.70395 0.70779 0.70875 0.71339 0.71382 0.71774 0.72060 0.72302 0.72863 0.73400 0.73753 0.73937 0.74307 0.74817 0.75520 0.75754 0.76126 0.76597 0.77199 0.77484 0.77782 0.78084 0.78148 0.78782 0.79467 0.79628 0.79950 0.80456 0.80678 0.80995 0.81305 0.82416 0.83123 0.84156 0.84541 0.85398 0.85840 0.86724 0.86788 0.87647 0.88048 0.88718 0.89312 0.89852 0.90056 0.90581 0.90913 0.91634 0.92214 0.92732 0.93476 0.93761 0.94305 0.94766 0.95457 0.95467 0.95900 0.96066 0.96983 0.97795 0.98029 0.98422 0.98894 0.99597 0.99798 1.00160 1.00628 1.01809 1.02023 1.02181 1.03054 1.03486 1.03756 1.03985 1.05265 1.05837 1.06197 1.06530 1.06788 1.07762 1.08596 1.09101 1.09467 1.09707 1.10570 1.10808 1.11434 1.11930 1.12118 1.12946 1.13461 1.13824 1.14117 1.14824 1.15556 1.16568 1.16910 1.17480 1.17687 1.18574 1.19294 1.19785 1.20736 1.20914 1.21567 1.22362 1.22666 1.23201 1.23730 1.23988 1.25692 1.26588 1.27410 1.28720 1.29100 1.29722 1.30554 1.32789 1.33261 1.34018 1.35991 1.37157 1.37526 1.38200 1.38791 1.39358 1.40298 1.40673 1.40876 1.41161 1.42393 1.43054 1.43741 1.44059 1.44937 1.45235 1.45501 1.45975 1.46650 1.47077 1.47234 1.48180 1.48741 1.48968 1.49351 1.49688 1.50186 1.50965 1.51380 1.51736 1.52348 1.52588 1.53338 1.53681 1.53813 1.54527 1.54956 1.54980 1.55392 1.55908 1.56075 1.56183 1.56470 1.57070 1.57173 1.57495 1.58019 1.58372 1.58695 1.59199 1.59266 1.59535 1.59740 1.59945 1.60497 1.60891 1.61019 1.61097 1.61809 1.62307 1.62677 1.63012 1.63382 1.64314 1.64602 1.64831 1.65327 1.65621 1.66111 1.66422 1.66669 1.67232 1.67479 1.67640 1.67878 1.68710 1.68828 1.69347 1.69424 1.70314 1.70407 1.71234 1.71533 1.72042 1.72581 1.73149 1.73351 1.73920 1.74333 1.74619 1.74874 1.75004 1.76439 1.76761 1.77429 1.78217 1.78278 1.79377 1.79497 1.79622 1.80418 1.81133 1.81957 1.82238 1.82493 1.83329 1.83742 1.83763 1.84364 1.84579 1.85336 1.85657 1.86343 1.86877 1.87259 1.87776 1.87845 1.88094 1.88888 1.89106 1.90227 1.90418 1.90597 1.91455 1.91709 1.92086 1.92302 1.92886 1.93787 1.94401 1.94487 1.95338 1.96154 1.96998 1.97398 1.98364 1.98600 1.98949 1.99311 2.00013 2.00359 2.01317 2.02075 2.02415 2.02723 2.03686 2.03816 2.04547 2.05590 2.06005 2.06091 2.06792 2.07344 2.07697 2.08408 2.08809 2.09397 2.09801 2.10724 2.11292 2.11707 2.12016 2.12262 2.13106 2.13627 2.13673 2.14115 2.15044 2.15942 2.16516 2.17358 2.17438 2.18481 2.19417 2.19651 2.20250 2.20544 2.22112 2.22690 2.23083 2.23794 2.24456 2.25228 2.26033 2.26850 2.27256 2.28767 2.29012 2.29681 2.30472 2.30881 2.32802 2.33024 2.33539 2.33842 2.34100 2.34780 2.35475 2.36420 2.37405 2.38461 2.38775 2.39075 2.40017 2.40247 2.40783 2.41924 2.42370 2.42927 2.43343 2.44416 2.45102 2.45862 2.46557 2.46610 2.46887 2.47168 2.48037 2.48330 2.48849 2.49574 2.49997 2.51367 2.53064 2.53609 2.54028 2.54831 2.55159 2.55410 2.56892 2.57474 2.57767 2.58684 2.59369 2.59856 2.60579 2.60927 2.61285 2.61619 2.61730 2.62202 2.63216 2.63346 2.63898 2.64386 2.65092 2.65667 2.66442 2.66792 2.67099 2.67482 2.67745 2.68493 2.68722 2.69168 2.69579 2.70609 2.70743 2.71429 2.72031 2.72685 2.72919 2.73688 2.73903 2.74722 2.75191 2.75811 2.76004 2.76293 2.76817 2.77194 2.78314 2.78875 2.78988 2.79746 2.80135 2.80362 2.80659 2.82096 2.83739 2.84107 2.85126 2.85398 2.86436 2.87416 2.88276 2.88790 2.89378 2.89909 2.90336 2.90440 2.91584 2.91713 2.91985 2.92595 2.92627 2.93233 2.94195 2.94429 2.95106 2.95441 2.96321 2.96787 2.97077 2.97869 2.98251 2.99367 2.99628 3.00491 3.00652 3.01010 3.01990 3.02084 3.02492 3.03461 3.04310 3.05234 3.05796 3.06091 3.06598 3.06835 3.07724 3.09076 3.09393 3.10648 3.11172 3.11788 3.12380 3.13062 3.15274 3.15656 3.17098 3.18048 3.19111 3.20280 3.21200 3.21929 3.23157 3.23905 3.24616 3.25769 3.26836 3.27859 3.28598 3.29119 3.31107 3.31370 3.32761 3.33223 3.33775 3.33976 3.34809 3.35200 3.36149 3.37432 3.37911 3.39040 3.39964 3.40745 3.42254 3.44496 3.46672 3.47348 3.49235 3.50119 3.51249 3.53360 3.53853 3.54385 3.55191 3.56561 3.57043 3.58817 3.63946 3.65490 3.67625 3.68173 3.68389 3.72010 3.73377 3.73806 3.74509 3.75352 3.76337 3.76650 3.77566 3.78690 3.80307 3.84232 3.87408 3.88991 3.89287 3.89582 3.89988 3.90000 3.90364 3.91047 3.91566 3.92525 3.92576 3.93109 3.93859 3.94539 3.95185 3.95800 3.96353 3.96680 3.97731 3.98407 4.01736 4.02098 4.09645 4.15979 4.19669 4.21675 4.22191 4.24276 4.28371 4.32739 4.33758 4.36194 4.42249 4.44347 4.44610 4.45084 4.45906 4.47111 4.47762 4.48887 4.54709 4.62010 4.87848 4.93722 4.95485 4.96541 4.97177 5.04695 5.06794 5.08226 5.10865 5.11363 5.16789 5.19417 5.21893 5.25068 5.27843 5.35961 5.38034 5.39405 5.53416 5.65180 5.66682 5.73743 5.78618 5.82387 5.88381 5.89938 5.97937 8.41981 8.45398 8.52217 23.61929 23.66629 23.67455 23.94313 23.98142 24.00033 24.01476 24.02553 24.02814 24.03495 24.03721 24.04670 24.05101 24.06217 24.07237 24.07781 24.08401 24.08530 24.08648 24.10360 24.11033 24.17543 24.19949 24.20061 24.20421 24.23038 24.24523 24.25022 24.31142 24.31910 24.31957 35.68555 50.04021 50.07640 50.11610 50.12715 50.15670 50.18865 50.19277 121.09250 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 C H H H C H H H C H H H C H H H C H H H C H H H H C H H O C O O H 1.561698 -0.575940 -0.568309 -0.640385 -0.619494 -0.049935 0.196624 0.172160 -0.081675 0.162642 -0.093503 -0.094672 0.127392 -0.124003 -0.089769 0.131552 -0.101926 0.185182 0.165890 -0.202443 0.266083 -0.171992 -0.098610 0.114462 -0.143341 -0.086581 0.117196 -0.101317 0.199371 0.159693 -0.172859 0.231457 -0.155078 -0.100157 0.114577 -0.139954 -0.091065 0.118311 -0.429882 -0.080014 -0.091495 0.186661 0.186793 -0.298519 0.129847 0.162570 0.120918 -0.329888 0.151763 0.139735 0.145640 -0.300457 0.134876 0.140617 0.132762 -0.301497 0.135912 0.141782 0.129994 -0.303665 0.162586 0.152787 0.147065 -0.297022 0.148206 0.148414 0.136111 0.192889 0.023859 0.165509 0.164535 -0.646513 0.523944 -0.406409 -0.378820 0.337129 0.00000 10.9962 7.5574 -11.1617 17.3958 -159.7862 -65.1553 -276.3287 134.0576 -10.9825 -104.0646 7.3039 101.9348 -109.2386 134.0576 -10.9825 -104.0646 -1109.7175 -5042.3574 -1089.0908 1121.0155 -1833.8387 -306.5349 -575.0250 -2963.8945 -1240.3326 -83.5300 -13435.0096 -141645.8476 -11106.6158 -13153.7104 -1445.4946 2155.6372 -18757.5695 -1891.8387 -12184.5231 -24796.3544 -4229.0582 -34656.7819 -3623.7821 -1009.2669 -6274.0501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:64,52,56,60,48,44,12,34,23,15,37,26,6,28,17,14,36,25,11,33,22,9,31,20,10,32,21,2,3,5,4;40,69,41,73,74,75,39,72;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:76Al6N4O3OOCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HO3CCHHCHHHCHHHCHHHCHHHCHHHCHHHHCHHO3C3O1O1H/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3s9;s10;s11;s12;s12;s9s14;s15;s2;s17;s17;s17;s4s20;s21;s22;s23;s23;s20s25;s26;s2;s28;s28;s28;s5s31;s32;s33;s34;s34;s31s36;s37;s1;s39;s39s40;s40;s40;s22;s44;s44;s44;s33;s48;s48;s48;s36;s52;s52;s52;s25;s56;s56;s56;s11;s60;s60;s60;s14;s64;s64;s64;s41;s41;s69;s69;s1s69;s72;s73;s73;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0959984 0.0868658 0.0744122 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= 918 919 924 930 933 MxSgAt= 76 MxSgA2= 76. 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835303948 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835348714 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835399275 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835334099 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835268613 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835359610 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835425735 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835453418 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835453538 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835388486 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835330869 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835357571 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835299484 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835362481 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835439066 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835505673 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835539874 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835487183 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835529466 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835596114 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835528487 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835451234 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835414904 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835478244 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835558430 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835652828 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835742452 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835682431 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835787395 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835735678 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835676224 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835605221 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835698922 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835826912 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835936153 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835876065 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835882731 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835822499 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835857007 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835905666 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835855081 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835804745 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835862753 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835769541 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835718579 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835793166 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835869706 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835807576 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835751735 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835820773 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835886371 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835825685 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835784234 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835846871 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835908640 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835848901 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835849459 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835910917 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835975453 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836022899 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835960430 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835932729 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835994320 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836046026 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835992689 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836028444 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835971838 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835914542 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835956452 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835877640 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835843642 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835910748 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836005454 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835949280 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0835960668 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836026316 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836097562 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836130259 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836096053 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836156298 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836183665 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836116404 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836205349 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836139119 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836098822 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836200610 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836257331 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836173993 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836205635 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836159523 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836237341 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836315980 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836381892 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836301403 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836236931 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836176842 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836263550 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836341157 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836268796 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836192248 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836272336 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836347938 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836369267 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836382528 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836308094 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836250332 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836176071 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0836245557 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 944 RedAO= T EigKep= 1.06D-04 NBF= 944 NBsUse= 944 1.00D-06 EigRej= -1.00D+00 NBFU= 944 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 890 895 900 900 908 MxSgAt= 76 MxSgA2= 76. 1 Closed 1 1 1 -2026.26731334575 -2026.56210515550 -0.294791809750 -2026.70140492676 -0.139299771261 -2026.86674967886 -0.165344752096 -2026.87965722840 -0.012907549540 -2026.87989860715 -0.000241378759 -2026.87993273009 -0.000034122938 -2026.87993642138 -0.000003691289 -2026.87993680334 -0.000000381964 -2026.87993690619 -0.000000102848 -2026.87993691923 -0.000000013039 -2026.87993692253 -0.000000003298 -2026.87993692317 -0.000000000643 -2026.87993692341 -0.000000000241 -2026.87993692 14 2.019504002204e+03 -1.554053273717e+04 6.096443098349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2937246 IEndB= 2937246 NGot= 4026531840 MDV= 4024580475 LenX= 4024580475 LenY= 4023611235 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. Using compressed storage, NAtomX= 76. Will process 77 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 18.2460, EpsInf= 1.9011) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4026530132 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 231 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 228 vectors produced by pass 0 Test12= 1.18D-13 1.00D-09 XBig12= 1.48D-01 7.59D-02. AX will form 72 AO Fock derivatives at one time. 225 vectors produced by pass 1 Test12= 1.18D-13 1.00D-09 XBig12= 1.75D-02 2.21D-02. 225 vectors produced by pass 2 Test12= 1.18D-13 1.00D-09 XBig12= 3.17D-04 1.33D-03. 225 vectors produced by pass 3 Test12= 1.18D-13 1.00D-09 XBig12= 4.75D-06 2.10D-04. 225 vectors produced by pass 4 Test12= 1.18D-13 1.00D-09 XBig12= 4.80D-08 1.77D-05. 225 vectors produced by pass 5 Test12= 1.18D-13 1.00D-09 XBig12= 3.27D-10 1.03D-06. 215 vectors produced by pass 6 Test12= 1.18D-13 1.00D-09 XBig12= 2.02D-12 7.75D-08. 67 vectors produced by pass 7 Test12= 1.18D-13 1.00D-09 XBig12= 1.79D-14 5.25D-09. 4 vectors produced by pass 8 Test12= 1.18D-13 1.00D-09 XBig12= 6.24D-15 3.90D-09. 3 vectors produced by pass 9 Test12= 1.18D-13 1.00D-09 XBig12= 3.12D-15 2.65D-09. 2 vectors produced by pass 10 Test12= 1.18D-13 1.00D-09 XBig12= 3.13D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 8.60D-16 Solved reduced A of dimension 1644 with 231 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 402.600 5.095 427.538 1.063 -32.474 412.781 4.32623882e+00 2.97332106e+00 -4.39135273e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 13 7 8 8 8 6 1 1 6 6 6 6 1 6 6 1 6 1 1 6 6 6 6 1 6 6 1 6 1 1 6 6 6 6 1 6 6 1 8 6 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 6 1 1 8 6 8 8 1 0.001000537 -0.000572731 0.001312171 0.000103229 -0.000000679 -0.000064383 -0.000771565 0.000369631 -0.000600822 -0.000587430 0.000088870 0.000245591 -0.000263539 0.000180236 0.000101390 -0.000107928 0.000109083 0.000053789 0.000077117 -0.000127059 0.000111081 -0.000002782 0.000134260 0.000075358 0.000106771 0.000163581 0.000099683 0.000091821 -0.000181756 0.000116255 -0.000174151 -0.000145055 -0.000321356 0.000041598 0.000051581 0.000068093 0.000000719 0.000008723 -0.000002535 0.000001933 -0.000011845 -0.000006957 -0.000026141 -0.000027706 -0.000033837 0.000002163 0.000012674 0.000008665 0.000107625 0.000072681 -0.000045801 -0.000069394 -0.000110244 0.000016566 0.000102156 0.000042609 -0.000022300 -0.000167583 0.000177793 0.000019430 0.000239997 0.000003296 -0.000088570 0.000044719 -0.000047086 -0.000102853 -0.000032494 0.000039900 0.000035234 0.000004596 -0.000008758 -0.000020401 -0.000007885 -0.000008021 -0.000023704 0.000080929 -0.000090132 -0.000076785 -0.000001901 0.000020163 -0.000000146 0.000075168 -0.000055991 -0.000084617 0.000101713 -0.000112661 0.000182646 -0.000242198 -0.000075244 -0.000029860 -0.000230137 0.000047305 -0.000016690 0.000003938 -0.000172317 0.000000809 0.000041314 0.000022997 -0.000000239 -0.000113891 -0.000036458 0.000011606 0.000010228 -0.000011531 0.000014570 0.000031157 0.000014790 0.000006914 0.000177047 0.000010097 -0.000018969 -0.000017703 0.000001465 0.000008640 0.000117250 0.000371660 0.000301087 0.000220306 0.000070896 0.000250226 0.000745212 -0.000097410 -0.000496830 -0.000027905 0.000015548 0.000031100 -0.000029699 -0.000024218 -0.000072236 0.000064598 -0.000050587 -0.000072077 0.000011928 0.000020740 -0.000016002 -0.000083952 -0.000002969 0.000011834 0.000011602 -0.000005186 0.000008363 -0.000057816 0.000056195 -0.000001754 -0.000204506 -0.000059952 -0.000009576 0.000101542 -0.000136402 -0.000047121 0.000042852 0.000090445 0.000066472 0.000040677 -0.000006148 0.000095496 -0.000082369 -0.000008216 -0.000030911 0.000011570 -0.000017259 0.000001617 0.000008629 0.000012269 0.000001722 0.000005864 0.000010447 -0.000003116 0.000025400 0.000006868 -0.000047650 -0.000008355 -0.000024814 -0.000002250 -0.000008368 0.000038544 0.000000429 0.000077128 0.000060589 0.000082004 -0.000005414 0.000006473 0.000003488 0.000000084 0.000002406 0.000014646 -0.000006501 -0.000014676 -0.000026899 0.000010174 -0.000016861 -0.000012094 0.000011484 0.000020049 0.000027788 -0.000024287 0.000035484 -0.000016885 0.000019281 0.000031249 0.000039416 -0.000171263 0.000032034 -0.000464362 -0.001454897 -0.000540069 -0.000591990 0.001024817 -0.000124096 0.000912598 -0.000188586 0.000312215 0.000241146 0.002082258 0.002068511 -0.005953385 -0.003560598 -0.001905730 0.006579507 0.000317402 0.000269309 -0.001023430 0.000726519 -0.000027372 -0.001014702 0.000608185 -0.000246431 0.000306665 0.006579507 0.000722229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2026.87966125697 -2026.87969736458 -0.000036107616 -2026.87969949993 -0.000002135352 -2026.87969980503 -0.000000305098 -2026.87969985617 -0.000000051142 -2026.87969986045 -0.000000004276 -2026.87969986088 -0.000000000433 -2026.87969986110 -0.000000000222 -2026.87969986 8 2.019498627410e+03 -1.554368427357e+04 6.098023865611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2937246 IEndB= 2937246 NGot= 4026531840 MDV= 4024580475 LenX= 4024580475 LenY= 4023611235 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) Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 9 10 11 12 14 15 17 20 21 22 23 25 26 28 31 32 33 34 36 37 39 40 41 44 48 52 56 60 64 69 72 73 74 75 Al N O O O C C C C C C C C C C C C C C C C C C C C C O C C C C C C C C C O C O O 1.561698 -0.575940 -0.231180 -0.640385 -0.619494 0.318848 -0.081675 0.162642 -0.093503 0.032720 -0.124003 0.041782 0.249146 -0.202443 0.266083 -0.171992 0.015852 -0.143341 0.030616 0.257746 -0.172859 0.231457 -0.155078 0.014420 -0.139954 0.027246 -0.429882 0.293440 0.101394 0.114815 0.107249 0.107798 0.106190 0.158773 0.135709 0.353902 -0.646513 0.523944 -0.406409 -0.378820 0.00000 -19.21422 -19.20757 -19.20753 -14.48001 -10.41788 -10.35767 -10.35732 -10.34816 -10.33039 -10.32729 -10.32634 -10.32406 -10.31843 -10.31386 -10.31027 -10.30701 -10.29992 -10.28749 -10.28601 -10.28044 -10.28006 -10.27931 -10.27905 -10.27894 -10.27868 -10.27685 -10.27466 -10.27350 -10.27334 -10.27179 -10.27045 -10.26724 -10.26640 -10.26269 -10.25675 -4.24602 -2.78675 -2.78574 -2.78522 -1.21864 -1.19802 -1.18245 -1.10670 -1.10620 -1.09909 -1.09770 -1.05736 -0.97719 -0.95035 -0.94881 -0.89905 -0.88775 -0.88301 -0.86870 -0.86328 -0.85917 -0.84509 -0.81038 -0.79906 -0.79291 -0.78967 -0.78785 -0.77636 -0.77143 -0.75847 -0.75526 -0.73147 -0.70460 -0.70115 -0.69099 -0.67499 -0.67146 -0.65590 -0.65298 -0.65130 -0.63801 -0.62527 -0.62048 -0.60594 -0.59347 -0.58921 -0.58336 -0.58067 -0.57432 -0.56895 -0.56466 -0.55856 -0.55096 -0.54324 -0.53287 -0.52711 -0.52551 -0.52208 -0.51639 -0.51413 -0.51391 -0.50883 -0.50683 -0.50463 -0.49903 -0.49731 -0.49500 -0.49331 -0.49064 -0.48874 -0.48748 -0.48505 -0.48199 -0.47945 -0.47681 -0.47528 -0.47220 -0.47013 -0.46948 -0.46774 -0.45921 -0.45585 -0.45373 -0.44641 -0.44174 -0.43613 -0.43297 -0.42941 -0.42430 -0.42089 -0.41721 -0.41591 -0.41385 -0.40997 -0.40335 -0.39881 -0.38964 -0.38438 -0.36624 -0.36557 -0.35253 -0.35228 -0.34363 -0.32896 -0.31968 -0.31486 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