Gaussian 16 GINC-HAMILTON08 APULGAR Optimization terbinafine CONF42 octanol EM64L-G16RevC.01 23-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 79 79 640 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C21H26N)] C1[X(C21H26N)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 266.23139999999984 1 1 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.6538,-.7728,-.5365;2.9852,-.3199,.0037;2.8748,.8455,.9375;2.5798,2.1552,.4555;2.4407,3.2112,1.3968;-5.2106,-2.8793,-1.2629;.7324,-1.2723,.5384;3.0609,.6409,2.2814;2.4208,2.4605,-.9184;1.8489,-1.7808,-1.6073;2.6328,2.9502,2.7735;2.9476,1.6947,3.2071;2.1202,4.5111,.9427;-5.9291,-1.5452,-1.0327;-5.9088,-3.9914,-.4729;-5.2173,-3.2208,-2.7579;-.6649,-1.384,.0389;2.114,3.7304,-1.3278;1.9521,4.7668,-.3895;-3.8223,-2.7632,-.8086;-1.329,-2.5414,-.0136;-2.6768,-2.6509,-.445;3.6055,-.0948,-.8635;3.4196,-1.1832,.5062;1.131,-2.2241,.8891;.7809,-.5525,1.3554;3.2943,-.354,2.6414;2.5636,1.6982,-1.6745;2.3548,-2.6466,-1.1871;2.4547,-1.3441,-2.3965;.8843,-2.0745,-2.0104;2.5304,3.7655,3.4794;3.1026,1.4991,4.2597;2.0112,5.305,1.6717;-6.9646,-1.6179,-1.3699;-5.4522,-.7351,-1.5859;-5.9383,-1.2739,.0237;-5.4167,-4.9537,-.6194;-5.9187,-3.7751,.5961;-6.9441,-4.0891,-.805;-4.7156,-4.1694,-2.9529;-6.246,-3.3057,-3.113;-4.7214,-2.4476,-3.3461;-1.1532,-.4606,-.2568;2.0015,3.9412,-2.3834;1.7052,5.7648,-.7272;-.8351,-3.4598,.2921;1.2008,.0391,-.967; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6600375/Gau-1713441.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6600375/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization terbinafine CONF42 octanol 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 2 7 10 48 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 28 29 30 31 12 32 33 19 34 35 36 37 38 39 40 41 42 43 21 44 19 45 46 22 22 47 1.5065 1.5014 1.4835 1.0245 1.4975 1.0897 1.0892 1.4264 1.372 1.4214 1.4164 1.4143 1.4137 1.5326 1.5325 1.5335 1.4654 1.4881 1.0898 1.09 1.4072 1.0834 1.3691 1.0831 1.0872 1.0865 1.0859 1.3651 1.0833 1.0818 1.367 1.0834 1.0915 1.0907 1.0907 1.0907 1.0907 1.0916 1.0907 1.0916 1.0908 1.3354 1.0856 1.4074 1.0823 1.0821 1.2071 1.4194 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 2 7 7 10 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 1 1 1 17 17 25 3 3 12 4 4 18 1 1 1 29 29 30 5 5 12 8 8 11 5 5 19 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 9 9 19 13 13 18 17 17 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 7 10 48 10 48 48 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 17 25 26 25 26 26 12 27 27 18 28 28 29 30 31 30 31 31 12 32 32 11 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 19 45 45 18 46 46 22 47 47 112.6833 110.2974 107.6497 111.8052 107.0424 107.0605 113.1058 106.245 106.2394 112.1721 111.0113 107.6921 121.2755 118.9906 119.7339 118.5918 123.2884 118.1196 119.6213 119.5063 120.8713 109.9189 109.7713 109.1822 109.8141 109.2264 108.9063 111.157 107.2453 106.8357 112.7012 110.0566 108.6204 121.4466 119.4529 119.0995 121.0054 120.7089 118.2687 108.8612 108.9361 109.5651 109.9604 109.9644 109.5332 120.6761 118.856 120.4672 119.8932 119.5529 120.5515 120.8613 118.7179 120.4207 109.9016 111.4315 111.4672 107.9069 107.9215 108.0744 111.434 111.4328 109.8846 108.1085 107.9446 107.9009 111.4696 109.7851 111.462 107.9205 108.1244 107.9442 123.0402 116.7396 120.1842 120.6295 119.7133 119.6558 119.8566 120.3146 119.8258 123.4414 119.6947 116.8621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A85 A86 A87 A88 6 20 6 20 20 22 20 22 22 21 22 21 43 46 43 46 -1 -1 -2 -2 179.3337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.9187 179.1731 180.0439 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 7 7 7 10 10 10 48 48 48 2 2 2 10 10 10 48 48 48 2 2 2 7 7 7 48 48 48 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 13 13 4 4 11 11 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 1 1 25 25 26 26 3 3 27 27 4 4 28 28 5 5 32 32 5 5 34 34 7 7 44 44 9 9 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 19 3 23 24 3 23 24 3 23 24 17 25 26 17 25 26 17 25 26 29 30 31 29 30 31 29 30 31 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 28 18 28 12 32 12 32 19 34 19 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 47 17 47 17 47 21 44 21 44 21 44 11 33 11 33 19 45 19 45 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 46 -63.0876 173.4297 58.9378 171.1917 47.709 -66.7829 54.7084 -68.7742 176.7339 165.6432 -70.7538 45.5564 -69.4554 54.1476 170.4577 47.49 171.093 -72.5968 61.5664 -58.34 -178.1466 -64.6492 175.4444 55.6378 178.4163 58.5099 -61.2967 -72.858 107.0622 47.2944 -132.7854 167.8296 -12.2502 177.7712 -2.4006 -2.1485 177.6798 -178.9527 0.6683 0.9688 -179.4102 1.734 -178.6556 -178.1032 1.5071 178.8124 -2.7152 -1.3585 177.1139 -0.1213 179.5861 -179.7262 -0.0188 -0.4847 179.6218 179.1207 -0.7728 -60.3559 -179.92 59.2492 60.5332 -59.0308 -179.8616 179.8482 60.2842 -60.5466 179.9869 -59.1608 60.3853 59.1235 179.9758 -60.4781 -60.2441 60.6081 -179.8457 -179.7528 -60.224 59.3296 -58.8004 60.7285 -179.7179 60.7631 -179.708 -60.1544 -25.5946 154.0809 -145.9575 33.7181 94.0582 -86.2662 118.1286 -64.0537 -2.3016 175.5162 -123.7133 54.1045 0.6837 -179.878 -178.9386 0.4997 0.1654 179.7354 -178.3434 1.2266 -1.1035 179.4639 179.1938 -0.2388 -0.734 179.8954 179.1577 -0.2129 177.756 -1.7506 0.0106 -179.496 0.906 -179.7203 -178.6642 0.7095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 662 A 640 A 1000 662 1621.4474308506 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.00D-06 NBF= 640 NBsUse= 635 1.00D-06 EigRej= 7.42D-07 NBFU= 635 Berny optimization. local minimum Step number 136 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00079 0.00188 0.00223 0.00330 0.00363 0.00377 0.00462 0.00956 0.01434 0.01493 0.01694 0.01821 0.01879 0.01944 0.01996 0.02095 0.02098 0.02173 0.02217 0.02231 0.02250 0.02277 0.02339 0.02360 0.02367 0.02758 0.03040 0.03515 0.03573 0.03722 0.04236 0.04441 0.04548 0.04713 0.04899 0.04926 0.05212 0.05482 0.05506 0.05538 0.05596 0.05658 0.05719 0.05974 0.06120 0.06350 0.06526 0.07784 0.08481 0.09264 0.10894 0.11450 0.12071 0.13348 0.13686 0.14075 0.14553 0.14998 0.15456 0.15751 0.15860 0.15934 0.15965 0.15990 0.15994 0.16003 0.16012 0.16039 0.16067 0.16084 0.16158 0.16283 0.16320 0.16664 0.16834 0.17578 0.18381 0.18676 0.21668 0.22077 0.22125 0.22624 0.22981 0.23455 0.24107 0.24743 0.25514 0.26224 0.27150 0.28147 0.29191 0.29444 0.30613 0.30925 0.33046 0.33895 0.34504 0.34600 0.34629 0.34643 0.34689 0.34708 0.34738 0.34769 0.34802 0.34877 0.34965 0.34994 0.35163 0.35253 0.35281 0.35295 0.35555 0.35607 0.35626 0.35660 0.35715 0.35746 0.35778 0.35914 0.36178 0.37160 0.37842 0.40155 0.41820 0.42113 0.42686 0.43170 0.43449 0.45313 0.47433 0.48947 0.49358 0.50634 0.51492 0.58411 1.04172 -2.18036819e-06 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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-3.13665 -1.04904 -0.67465 2.45513 -2.77092 0.35885 1.41736 -1.73605 2.07419 -1.10616 -0.01747 3.08536 -2.15098 0.95186 0.01039 -3.13951 -3.12500 0.00829 0.00086 3.13473 -3.11657 0.01730 -0.01700 3.13298 3.12922 -0.00399 -0.00900 -3.14079 3.12870 -0.00309 3.09407 -0.03715 -0.00742 -3.13864 0.01195 -3.13939 -3.12193 0.00992 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000038 0.000879 0.000125 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.247799e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 2 7 10 48 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 28 29 30 31 12 32 33 19 34 35 36 37 38 39 40 41 42 43 21 44 19 45 46 22 22 47 1.5275 1.5206 1.4975 1.025 1.5036 1.0898 1.0894 1.4326 1.3799 1.4342 1.4224 1.42 1.4199 1.545 1.5445 1.5457 1.4691 1.4917 1.0905 1.0906 1.4122 1.0848 1.3767 1.0842 1.0892 1.0885 1.0877 1.3729 1.085 1.084 1.3745 1.0851 1.094 1.0933 1.0932 1.0932 1.0932 1.094 1.0932 1.094 1.0933 1.3415 1.0869 1.4133 1.0844 1.0842 1.2101 1.4192 1.0888 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 2 7 7 10 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 1 1 1 17 17 25 3 3 12 4 4 18 1 1 1 29 29 30 5 5 12 8 8 11 5 5 19 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 9 9 19 13 13 18 17 17 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 7 10 48 10 48 48 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 17 25 26 25 26 26 12 27 27 18 28 28 29 30 31 30 31 31 12 32 32 11 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 19 45 45 18 46 46 22 47 47 111.8778 110.6722 107.6043 111.9706 107.0304 107.4159 112.9515 105.9467 105.7549 112.1177 111.2779 108.4118 121.0578 119.1257 119.8162 118.4819 123.4359 118.0818 119.5436 119.363 121.0918 109.7778 109.6568 109.1776 109.7265 109.3882 109.0965 111.9055 106.4684 106.0531 112.5316 110.4638 109.1293 121.4523 119.3278 119.2189 121.0626 120.519 118.4037 108.2948 108.5455 109.0529 110.4138 110.2931 110.1877 120.7244 118.7254 120.5497 119.9575 119.535 120.5058 120.9376 118.5301 120.5319 109.6301 111.0034 111.0016 108.3604 108.3415 108.4221 111.0282 111.024 109.6188 108.4073 108.352 108.3272 111.0228 109.5389 111.0207 108.3637 108.4707 108.3429 122.8457 116.76 120.357 120.6322 119.7528 119.6136 119.9122 120.3125 119.773 124.3457 119.1635 116.4884 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A85 A86 A87 6 20 6 20 22 20 22 21 22 43 46 43 -1 -1 -2 179.5546 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 181.7198 179.1103 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 7 7 7 10 10 10 48 48 48 2 2 2 10 10 10 48 48 48 2 2 2 7 7 7 48 48 48 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 13 13 4 4 11 11 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 1 1 25 25 26 26 3 3 27 27 4 4 28 28 5 5 32 32 5 5 34 34 7 7 44 44 9 9 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 3 23 24 3 23 24 3 23 24 17 25 26 17 25 26 17 25 26 29 30 31 29 30 31 29 30 31 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 28 18 28 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-1.0198 176.7627 -123.2614 54.5211 0.595 -179.8806 -179.0491 0.4752 0.0497 179.607 -178.5663 0.991 -0.9746 179.5057 179.2911 -0.2286 -0.5162 -179.9546 179.2611 -0.1773 177.2808 -2.1243 -0.4246 -179.8297 0.6849 -179.8737 -178.8731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0455905173 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.6538,-.7728,-.5366;2.9852,-.3199,.0037;2.8748,.8455,.9375;2.5798,2.1552,.4555;2.4407,3.2112,1.3968;-5.2106,-2.8793,-1.2629;.7324,-1.2723,.5384;3.0609,.6409,2.2814;2.4208,2.4605,-.9184;1.8489,-1.7808,-1.6073;2.6328,2.9502,2.7735;2.9476,1.6947,3.2071;2.1202,4.5111,.9427;-5.9291,-1.5452,-1.0327;-5.9088,-3.9914,-.4729;-5.2173,-3.2208,-2.7579;-.6649,-1.384,.039;2.114,3.7304,-1.3278;1.9521,4.7668,-.3895;-3.8223,-2.7632,-.8086;-1.329,-2.5414,-.0136;-2.6768,-2.6509,-.445;3.6055,-.0948,-.8635;3.4196,-1.1832,.5062;1.131,-2.2241,.8891;.7809,-.5525,1.3554;3.2943,-.354,2.6414;2.5636,1.6982,-1.6745;2.3548,-2.6466,-1.1871;2.4547,-1.3441,-2.3965;.8843,-2.0745,-2.0104;2.5304,3.7655,3.4794;3.1026,1.4991,4.2597;2.0112,5.305,1.6717;-6.9646,-1.6179,-1.3699;-5.4522,-.7351,-1.5859;-5.9383,-1.2739,.0237;-5.4167,-4.9537,-.6194;-5.9187,-3.7751,.5961;-6.9441,-4.0891,-.805;-4.7156,-4.1694,-2.9529;-6.246,-3.3057,-3.1129;-4.7215,-2.4476,-3.3461;-1.1532,-.4606,-.2568;2.0015,3.9412,-2.3834;1.7052,5.7647,-.7272;-.8351,-3.4598,.2921;1.2008,.0391,-.967; 0.000000 1.506518 0.000000 2.506541 1.497498 0.000000 3.227236 2.548533 1.426410 0.000000 4.497718 3.834855 2.448609 1.421418 0.000000 7.217018 8.679077 9.170089 9.433413 10.134646 0.000000 1.501384 2.503651 3.038863 3.894591 4.874131 6.414552 0.000000 3.452395 2.473183 1.372046 2.420432 2.788102 9.662890 3.481396 0.000000 3.344901 2.983225 2.501722 1.416402 2.434012 9.320436 4.348237 3.736229 0.000000 1.483474 2.453735 3.798214 4.503558 5.856225 7.152770 2.471738 4.738721 4.334784 0.000000 5.076985 4.299997 2.803427 2.451094 1.414284 10.573278 5.141676 2.399707 3.730305 6.495297 0.000000 4.666595 3.784386 2.424311 2.813982 2.415320 10.366240 4.564207 1.407203 4.228927 6.038594 1.365126 0.000000 5.506822 4.996859 3.742393 2.449182 1.413728 10.640597 5.961284 4.201811 2.785532 6.794420 2.459811 3.707293 0.000000 7.638249 9.057583 9.333046 9.397234 9.928704 1.532607 6.849654 9.827580 9.261698 7.802719 10.392337 10.357038 10.265022 0.000000 8.219324 9.633858 10.126112 10.521386 11.184302 1.532500 7.247210 10.464235 10.545559 8.145935 11.475374 11.149476 11.779688 2.509545 0.000000 7.624896 9.128114 9.781271 10.001080 10.829465 1.533518 7.075372 10.432401 9.695419 7.302621 11.414946 11.243159 11.283370 2.508107 2.508679 0.000000 2.466041 3.802248 4.278807 4.819525 5.710064 4.959233 1.488099 4.796916 5.021814 3.031009 6.094106 5.706656 6.582211 5.374525 5.878701 5.649784 0.000000 4.595269 4.351655 3.746023 2.424518 2.792863 9.866181 5.515314 4.844360 1.369059 5.524629 4.206978 5.040273 2.401040 9.623383 11.167937 10.203498 5.978913 0.000000 5.549615 5.205478 4.241313 2.815741 2.418640 10.513361 6.230591 5.038499 2.412174 6.660731 3.710535 4.833710 1.366961 10.117743 11.768980 10.991448 6.698173 1.407429 0.000000 5.832960 7.278154 7.805322 8.171594 8.932087 1.465383 4.978172 8.277297 8.140955 5.810817 9.334976 9.045979 9.554805 2.443786 2.444368 2.440348 3.548148 8.813353 9.498450 0.000000 3.506905 4.852575 5.481592 6.128328 7.020820 4.091689 2.482841 5.887680 6.316501 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AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:-.8119,-1.3402,1.0569;-2.2305,-1.8807,.8869;-3.0432,-1.0934,-.1032;-3.5321,.2148,.216;-4.2668,.9334,-.7844;6.0466,.7594,-.2553;.0068,-1.4871,-.216;-3.3153,-1.645,-1.3385;-3.3313,.8403,1.4777;-.1398,-1.9798,2.2323;-4.5137,.3253,-2.0436;-4.057,-.9412,-2.3126;-4.7441,2.2388,-.4944;5.8898,2.0529,-1.0856;7.1406,-.1336,-.8806;6.4333,1.118,1.1977;1.2736,-.7018,-.1567;-3.8109,2.1063,1.7272;-4.5181,2.8176,.7316;4.7697,.0331,-.2475;2.4863,-1.2698,-.2376;3.7092,-.5497,-.2402;-2.6753,-1.8724,1.8817;-2.1162,-2.9166,.5697;.183,-2.5551,-.3487;-.6279,-1.1263,-1.0262;-2.947,-2.6389,-1.5693;-2.8143,.3182,2.2749;-.0948,-3.0539,2.0576;-.7245,-1.7645,3.1249;.8634,-1.5716,2.3331;-5.0745,.8792,-2.7892;-4.2543,-1.4051,-3.2722;-5.2963,2.7711,-1.2619;6.8359,2.602,-1.0928;5.1189,2.7008,-.6598;5.6167,1.8243,-2.1191;7.2697,-1.0554,-.3073;6.8882,-.4,-1.9104;8.0935,.4038,-.8881;6.5531,.2171,1.8053;7.3814,1.6638,1.2;5.6713,1.7499,1.6618;1.1769,.3781,-.0799;-3.6512,2.5605,2.6989;-4.8879,3.8148,.9424;2.5605,-2.3532,-.3166;-.884,-.3368,1.2533; 0.4770983 0.0933363 0.0898634 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 660 660 660 660 660 MxSgAt= 48 MxSgA2= 48. 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. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.08D-06 NBF= 640 NBsUse= 635 1.00D-06 EigRej= 7.90D-07 NBFU= 635 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 660 660 660 660 660 MxSgAt= 48 MxSgA2= 48. 1 -1.35627125e+00 -2.26026356e+00 1.58221262e+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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001208026 0.003609619 -0.004195767 0.008306370 -0.000069133 0.001521170 0.001223941 -0.000903278 -0.001878160 0.000138334 -0.003667214 -0.003352148 -0.000541922 0.003540974 0.003768802 0.003199673 0.000139034 0.001103196 -0.004291547 -0.001082897 0.006369399 0.001215881 -0.003601853 0.004176175 0.000815629 -0.004058014 -0.002971986 0.000404568 -0.005305795 -0.006758723 -0.000758345 0.004232962 0.002592067 0.001066956 -0.002846688 0.004175198 -0.000435372 0.003211635 0.003543020 -0.003159345 0.004881699 0.000718912 -0.003191666 -0.004102613 0.002760350 -0.000629473 -0.001341006 -0.005739892 0.001124398 0.002483284 0.001248926 -0.000928727 0.002502548 -0.004708016 -0.001129571 0.004138158 -0.002984630 -0.001349196 -0.000195740 -0.000624565 -0.004437052 -0.003243917 -0.000913288 0.004028237 -0.000521179 0.001616292 -0.000072913 0.000398370 -0.000339264 -0.000402313 -0.000455672 0.000243277 0.000586725 -0.000687383 -0.000504220 0.000397726 0.000754784 0.000072681 0.000141770 -0.001051572 0.000312498 0.000139830 -0.001042834 -0.000288214 0.000614227 -0.000922379 0.001140817 0.001044442 0.001154013 -0.000981709 -0.001520026 -0.000131041 0.000116824 -0.000224812 0.001123633 0.000560225 0.000258744 -0.000314055 0.001491693 0.000006728 0.000649038 0.001057266 -0.001776931 -0.000566053 -0.000681841 0.001300238 0.000999768 -0.001102610 0.000384536 -0.000068784 0.001906485 0.001293917 -0.001367601 -0.000511529 0.000384345 0.000815778 0.001695609 -0.001746633 0.000138959 -0.000872015 0.001095143 -0.001614180 0.000283688 -0.001962298 -0.000055416 -0.000259381 0.000988858 0.001546725 -0.000475563 -0.000104903 0.000979629 -0.000448166 -0.000143930 0.000475144 -0.001515733 -0.000337139 0.001390875 -0.000611542 0.000610326 -0.000932703 0.000317165 -0.000419402 0.000982368 -0.000072772 0.008306370 0.002241111 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -870.725297144684 -870.725297533671 -0.000000388987 -870.725297535727 -0.000000002056 -870.725297539938 -0.000000004211 -870.725297540180 -0.000000000242 -870.725297540359 -0.000000000179 -870.725297540352 0.000000000006 -870.725297540 7 8.664701713750e+02 -5.217052883126e+03 1.870251697231e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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 /usr/local/gaussian/gaussian16/g16/l716.exe) PT768499.600S 2024-12-24T22:01:59.000 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.200733 -0.898049 0.681574 0.280795 0.277624 0.723548 -0.943069 -0.161292 -0.399131 -0.328822 -0.063570 -0.539549 0.033675 -0.586134 -0.589317 -0.589861 0.150195 -0.379176 -0.328716 -0.055217 -0.395341 0.064340 0.236772 0.231792 0.229530 0.261689 0.154263 0.173425 0.215407 0.198553 0.207781 0.160693 0.165079 0.158970 0.157532 0.153141 0.154992 0.156616 0.155005 0.156589 0.155634 0.155753 0.153137 0.179933 0.160947 0.163231 0.186974 0.361322 1.00000 -14.44916 -10.24462 -10.24289 -10.22948 -10.21435 -10.21340 -10.20883 -10.20790 -10.20348 -10.20266 -10.19548 -10.19304 -10.19225 -10.19092 -10.18976 -10.18957 -10.18793 -10.18439 -10.17942 -10.16467 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2.68827 2.69204 2.69852 2.70151 2.71427 2.71650 2.72239 2.73109 2.73633 2.73979 2.74521 2.75162 2.75634 2.76412 2.77004 2.78042 2.79046 2.79626 2.80437 2.81775 2.83004 2.83958 2.85257 2.85578 2.86940 2.87885 2.88771 2.89097 2.89994 2.91063 2.91580 2.91716 2.93013 2.93608 2.95176 2.96856 2.98747 2.99477 3.00811 3.02070 3.03647 3.04233 3.05650 3.07147 3.07355 3.08845 3.11519 3.13097 3.14599 3.18206 3.18744 3.20215 3.20413 3.22403 3.25912 3.26537 3.29452 3.34017 3.37883 3.38842 3.40136 3.44883 3.46338 3.49731 3.50310 3.51944 3.53972 3.56443 3.57543 3.61707 3.62819 3.63098 3.67435 3.76406 3.77319 3.78826 3.78983 3.79090 3.79510 3.80409 3.82676 3.82723 3.83092 3.85695 3.86026 3.95457 4.02725 4.03610 4.05005 4.11656 4.20677 4.23898 4.28494 4.28774 4.30145 4.39046 4.40908 4.65100 4.68623 4.71893 4.81560 4.82684 23.48900 23.55654 23.76718 23.79915 23.82210 23.87167 23.88892 23.90785 23.92418 23.95425 23.95860 23.96169 23.96271 23.99122 24.00698 24.09877 24.11169 24.17495 24.18249 24.20845 25.11921 35.44550 1-A. 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.193010 -0.914318 0.696268 0.288940 0.268572 0.712932 -0.902256 -0.186873 -0.378591 -0.333061 -0.066673 -0.532188 0.028300 -0.581420 -0.595171 -0.583942 0.108528 -0.371615 -0.330521 -0.079413 -0.389062 0.087545 0.237623 0.232103 0.226813 0.258097 0.156888 0.175326 0.214904 0.199306 0.207479 0.162698 0.166938 0.160832 0.157830 0.153995 0.155606 0.157715 0.156292 0.158229 0.155780 0.156770 0.153939 0.178613 0.162904 0.165089 0.188059 0.361179 1.00000 -1.33653419e+00 -2.13937301e+00 1.62342038e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3971 -5.4377 4.1263 7.6247 -98.6022 -106.6281 -114.1852 2.9865 1.6420 -4.2174 7.8696 -0.1562 -7.7134 2.9865 1.6420 -4.2174 132.9246 -39.2807 24.9781 -38.5902 69.6224 -35.6011 -48.1117 -17.2848 18.3731 -2.5864 -12860.1258 -1720.7303 -1224.3666 64.0475 173.9675 -69.1537 -4.1644 36.9578 -21.3201 -2408.2807 -2413.1062 -478.2725 -36.2094 -11.9383 -0.8946 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -870.7252975 4.145E-9 5.428E-5 5.253702,0.3809007,-5.6346027,1.0792007,2.9203095,3.2214863 C01 [X(C21H26N1)] 2.7104851 -1.0871278 -0.6856808 0.000138056 -0.000078186 0.000154996 -0.000184310 -0.000023105 -0.000032252 0.000021090 -0.000114990 0.000169674 -0.000018591 0.000148982 0.000049535 -0.000011194 0.000009050 0.000005895 -0.000149913 -0.000026674 0.000033576 0.000087417 0.000003546 -0.000047816 -0.000060498 0.000041061 -0.000077188 0.000037699 -0.000076685 -0.000028526 -0.000034113 -0.000005059 0.000022552 0.000000122 -0.000072313 -0.000006432 -0.000015271 0.000067013 -0.000041084 -0.000007304 0.000034596 -0.000116046 0.000070718 0.000000421 -0.000008902 0.000045606 0.000020306 -0.000066055 0.000022421 0.000042973 0.000038031 -0.000082041 -0.000059911 0.000019939 -0.000010757 -0.000015623 0.000073579 0.000020563 -0.000069314 0.000064713 0.000147059 0.000036425 0.000037251 0.000125475 0.000065752 -0.000091611 -0.000113262 -0.000094823 0.000005771 0.000015059 -0.000017831 -0.000003995 0.000029871 0.000002385 0.000018276 -0.000001535 -0.000010038 -0.000002339 0.000032381 0.000053689 0.000044190 -0.000003759 -0.000003134 0.000000700 0.000008799 0.000097107 -0.000063293 0.000020590 -0.000003064 0.000016864 0.000019832 -0.000003369 -0.000047993 0.000012511 -0.000000606 -0.000005236 -0.000008236 -0.000003403 0.000003196 0.000011683 0.000000545 -0.000006489 -0.000000930 -0.000022956 -0.000026816 -0.000019596 -0.000004040 -0.000005341 -0.000039806 0.000029874 -0.000004019 -0.000003256 0.000010820 0.000028193 0.000014679 -0.000023495 0.000004097 0.000014476 0.000027487 0.000020166 -0.000032472 -0.000022170 -0.000014336 0.000038598 -0.000030000 -0.000039181 -0.000029345 -0.000024834 -0.000019038 0.000005010 -0.000026617 -0.000025446 -0.000028843 0.000006970 0.000009172 0.000005250 0.000012011 -0.000002002 -0.000009811 -0.000003497 -0.000004408 -0.000027300 0.000010944 0.000066294 -0.000052823 0.000113778 -0.000100818 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.6355,-.7447,-.5062;2.9774,-.3332,.0966;2.8726,.8672,.996;2.6618,2.1779,.4577;2.5294,3.2781,1.3683;-5.2707,-2.9538,-1.2773;.6608,-1.2269,.5566;2.9786,.6949,2.3611;2.5809,2.449,-.9362;1.8316,-1.7605,-1.5888;2.6379,3.0478,2.7652;2.8679,1.7849,3.2521;2.3016,4.5825,.8557;-6.1059,-1.7449,-.7999;-5.8534,-4.257,-.6878;-5.2928,-3.024,-2.8212;-.7286,-1.3424,.0263;2.3627,3.7268,-1.3999;2.2142,4.8046,-.4979;-3.883,-2.7911,-.8234;-1.4006,-2.5029,-.0069;-2.7411,-2.6395,-.4526;3.6433,-.1564,-.7477;3.3367,-1.2053,.6415;1.0487,-2.178,.923;.7023,-.4906,1.3602;3.1449,-.3002,2.7597;2.7132,1.6531,-1.6605;2.3117,-2.6359,-1.1534;2.4635,-1.3258,-2.3612;.8626,-2.0289,-2.0037;2.5398,3.8903,3.4418;2.9581,1.6144,4.3188;2.2011,5.4046,1.5568;-7.1404,-1.8566,-1.1376;-5.71,-.8102,-1.2062;-6.1058,-1.6748,.291;-5.2777,-5.1271,-1.0143;-5.8481,-4.2299,.4051;-6.887,-4.3821,-1.0237;-4.7098,-3.8748,-3.1835;-6.324,-3.1403,-3.1675;-4.883,-2.1109,-3.2612;-1.203,-.4231,-.3074;2.3112,3.9104,-2.4674;2.0408,5.8049,-.8782;-.9075,-3.4116,.3346;1.2213,.0876,-.9379; Gaussian 16 GINC-HAMILTON08 APULGAR Optimization terbinafine CONF42 octanol EM64L-G16RevC.01 138 C1[X(C21H26N)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.6355,-.7447,-.5062;2.9774,-.3332,.0966;2.8726,.8672,.996;2.6618,2.1779,.4577;2.5294,3.2781,1.3683;-5.2707,-2.9538,-1.2773;.6608,-1.2269,.5566;2.9786,.6949,2.3611;2.5809,2.449,-.9362;1.8316,-1.7605,-1.5888;2.6379,3.0478,2.7652;2.8679,1.7849,3.2521;2.3016,4.5825,.8557;-6.1059,-1.7449,-.7999;-5.8534,-4.257,-.6878;-5.2928,-3.024,-2.8212;-.7286,-1.3424,.0263;2.3627,3.7268,-1.3999;2.2142,4.8046,-.4979;-3.883,-2.7911,-.8234;-1.4006,-2.5029,-.0069;-2.7411,-2.6395,-.4526;3.6433,-.1564,-.7477;3.3367,-1.2053,.6415;1.0487,-2.178,.923;.7023,-.4906,1.3602;3.1449,-.3002,2.7597;2.7132,1.6531,-1.6605;2.3117,-2.6359,-1.1534;2.4635,-1.3258,-2.3612;.8626,-2.0289,-2.0037;2.5398,3.8903,3.4418;2.9581,1.6144,4.3188;2.2011,5.4046,1.5568;-7.1404,-1.8566,-1.1376;-5.71,-.8102,-1.2062;-6.1058,-1.6748,.291;-5.2777,-5.1271,-1.0143;-5.8481,-4.2299,.4051;-6.887,-4.3821,-1.0237;-4.7098,-3.8748,-3.1835;-6.324,-3.1403,-3.1675;-4.883,-2.1109,-3.2612;-1.203,-.4231,-.3074;2.3112,3.9104,-2.4674;2.0408,5.8049,-.8782;-.9075,-3.4116,.3346;1.2213,.0876,-.9379; Optimization terbinafine CONF42 octanol Redundant internal coordinates found in file. (old form). 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 2 7 10 48 3 23 24 4 8 5 9 11 13 14 15 16 20 17 25 26 12 27 18 28 29 30 31 12 32 33 19 34 35 36 37 38 39 40 41 42 43 21 44 19 45 46 22 22 47 1.5275 1.5206 1.4975 1.025 1.5036 1.0898 1.0894 1.4326 1.3799 1.4342 1.4224 1.42 1.4199 1.545 1.5445 1.5457 1.4691 1.4917 1.0905 1.0906 1.4122 1.0848 1.3767 1.0842 1.0892 1.0885 1.0877 1.3729 1.085 1.084 1.3745 1.0851 1.094 1.0933 1.0932 1.0932 1.0932 1.094 1.0932 1.094 1.0933 1.3415 1.0869 1.4133 1.0844 1.0842 1.2101 1.4192 1.0888 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 7 7 10 1 1 1 3 3 23 2 2 4 3 3 5 4 4 11 14 14 14 15 15 16 1 1 1 17 17 25 3 3 12 4 4 18 1 1 1 29 29 30 5 5 12 8 8 11 5 5 19 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 9 9 19 13 13 18 17 17 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 7 10 48 10 48 48 3 23 24 23 24 24 4 8 8 5 9 9 11 13 13 15 16 20 16 20 20 17 25 26 25 26 26 12 27 27 18 28 28 29 30 31 30 31 31 12 32 32 11 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 19 45 45 18 46 46 22 47 47 111.8778 110.6722 107.6043 111.9706 107.0304 107.4159 112.9515 105.9467 105.7549 112.1177 111.2779 108.4118 121.0578 119.1257 119.8162 118.4819 123.4359 118.0818 119.5436 119.363 121.0918 109.7778 109.6568 109.1776 109.7265 109.3882 109.0965 111.9055 106.4684 106.0531 112.5316 110.4638 109.1293 121.4523 119.3278 119.2189 121.0626 120.519 118.4037 108.2948 108.5455 109.0529 110.4138 110.2931 110.1877 120.7244 118.7254 120.5497 119.9575 119.535 120.5058 120.9376 118.5301 120.5319 109.6301 111.0034 111.0016 108.3604 108.3415 108.4221 111.0282 111.024 109.6188 108.4073 108.352 108.3272 111.0228 109.5389 111.0207 108.3637 108.4707 108.3429 122.8457 116.76 120.357 120.6322 119.7528 119.6136 119.9122 120.3125 119.773 124.3457 119.1635 116.4884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A85 A86 A87 A88 6 20 6 20 20 22 20 22 22 21 22 21 43 46 43 46 -1 -1 -2 -2 179.5546 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.7198 179.1103 180.0042 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 7 7 7 10 10 10 48 48 48 2 2 2 10 10 10 48 48 48 2 2 2 7 7 7 48 48 48 1 1 23 23 24 24 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 13 13 4 4 11 11 15 15 15 16 16 16 20 20 20 14 14 14 16 16 16 20 20 20 14 14 14 15 15 15 20 20 20 14 14 15 15 16 16 1 1 25 25 26 26 3 3 27 27 4 4 28 28 5 5 32 32 5 5 34 34 7 7 44 44 9 9 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 21 21 21 21 19 19 19 19 3 23 24 3 23 24 3 23 24 17 25 26 17 25 26 17 25 26 29 30 31 29 30 31 29 30 31 4 8 4 8 4 8 5 9 5 9 12 27 12 27 11 13 11 13 18 28 18 28 12 32 12 32 19 34 19 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 47 17 47 17 47 21 44 21 44 21 44 11 33 11 33 19 45 19 45 8 33 8 33 18 46 18 46 22 47 22 47 13 46 13 46 -65.459 171.4309 56.475 168.92 45.8099 -69.146 51.833 -71.277 173.7671 167.441 -69.2229 46.9224 -67.6548 55.6813 171.8265 49.8047 173.1408 -70.714 60.3635 -59.5309 -179.5942 -65.2053 174.9003 54.837 177.5663 57.672 -62.3914 -72.8775 106.9435 46.7377 -133.4413 168.3487 -11.8304 178.1153 -2.1037 -1.7044 178.0766 -179.0545 0.5893 0.7688 -179.5875 1.3285 -179.1421 -178.4643 1.0651 179.3028 -2.1104 -0.9154 177.6714 0.0001 179.7391 -179.521 0.218 -0.3662 179.8522 179.1557 -0.6259 -60.3228 179.9962 59.3335 60.2963 -59.3847 179.9527 179.7719 60.0909 -60.5717 179.9156 -59.4087 60.2367 59.3386 -179.9857 -60.3403 -60.3076 60.3681 -179.9865 -179.8344 -60.196 59.4154 -59.1842 60.4542 -179.9344 60.6402 -179.7213 -60.1099 -38.6378 140.6862 -158.7469 20.5771 81.225 -99.4509 118.8226 -63.3948 -1.0198 176.7627 -123.2614 54.5211 0.595 -179.8806 -179.0491 0.4752 0.0497 179.607 -178.5663 0.991 -0.9746 179.5057 179.2911 -0.2286 -0.5162 -179.9546 179.2611 -0.1773 177.2808 -2.1243 -0.4246 -179.8297 0.6849 -179.8737 -178.8731 0.5684 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00053 0.00188 0.00224 0.00253 0.00358 0.00397 0.00401 0.00475 0.00844 0.01338 0.01540 0.01558 0.01632 0.01680 0.01831 0.01897 0.02079 0.02239 0.02301 0.02367 0.02464 0.02524 0.02675 0.02727 0.02791 0.03044 0.03300 0.03535 0.04026 0.04036 0.04345 0.04439 0.04500 0.04508 0.04515 0.04528 0.04539 0.04654 0.04663 0.04676 0.04680 0.04745 0.04796 0.04809 0.05079 0.05143 0.06251 0.07338 0.07896 0.08287 0.09306 0.10975 0.11195 0.11393 0.11961 0.11967 0.11983 0.12162 0.12183 0.12300 0.12331 0.12485 0.12515 0.12641 0.13113 0.13170 0.13356 0.14294 0.14584 0.14826 0.14848 0.15511 0.15984 0.16192 0.16925 0.17359 0.17424 0.17935 0.18226 0.18735 0.18904 0.19049 0.19606 0.19797 0.20199 0.20411 0.22942 0.24136 0.24591 0.27041 0.27131 0.27225 0.27405 0.27718 0.28371 0.29209 0.31616 0.33017 0.33159 0.33164 0.33183 0.33249 0.33377 0.33382 0.33636 0.33857 0.34065 0.34066 0.34255 0.34398 0.34457 0.34597 0.34645 0.34796 0.34925 0.35217 0.35358 0.35472 0.35571 0.35585 0.35636 0.35652 0.35782 0.35810 0.36173 0.36713 0.39137 0.39436 0.40092 0.42104 0.42823 0.47996 0.48746 0.49665 0.50448 0.57885 0.59685 1.03708 Angle between quadratic step and forces= 82.76 degrees. 1 2 3 0.01401608 0.00010621 0.00000000 0.00005999 0.00000049 0.00000049 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 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 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 2.88663 2.87350 2.82979 1.93695 2.84136 2.05941 2.05861 2.70721 2.60770 2.71024 2.68794 2.68342 2.68326 2.91963 2.91861 2.92100 2.77614 2.81888 2.06084 2.06095 2.66860 2.04998 2.60151 2.04884 2.05821 2.05702 2.05555 2.59436 2.05033 2.04841 2.59734 2.05046 2.06733 2.06601 2.06587 2.06594 2.06592 2.06727 2.06577 2.06738 2.06603 2.53513 2.05396 2.67070 2.04924 2.04879 2.28673 2.68193 2.05753 1.95264 1.93159 1.87805 1.95426 1.86803 1.87476 1.97138 1.84912 1.84577 1.95682 1.94216 1.89214 2.11286 2.07914 2.09119 2.06790 2.15436 2.06092 2.08643 2.08328 2.11345 1.91598 1.91387 1.90551 1.91509 1.90918 1.90409 1.95312 1.85822 1.85098 1.96405 1.92796 1.90467 2.11974 2.08266 2.08076 2.11294 2.10345 2.06654 1.89010 1.89448 1.90333 1.92708 1.92498 1.92314 2.10704 2.07215 2.10399 2.09365 2.08628 2.10322 2.11076 2.06874 2.10368 1.91341 1.93737 1.93734 1.89125 1.89092 1.89232 1.93781 1.93773 1.91321 1.89206 1.89110 1.89067 1.93771 1.91181 1.93768 1.89130 1.89317 1.89094 2.14406 2.03785 2.10063 2.10543 2.09008 2.08765 2.09286 2.09985 2.09043 2.17024 2.07980 2.03311 3.13382 3.17161 3.12606 3.14167 -1.14248 2.99203 0.98568 2.94821 0.79953 -1.20682 0.90466 -1.24402 3.03281 2.92240 -1.20817 0.81895 -1.18080 0.97182 2.99894 0.86926 3.02188 -1.23419 1.05354 -1.03901 -3.13451 -1.13805 3.05259 0.95709 3.09912 1.00657 -1.08893 -1.27195 1.86652 0.81573 -2.32899 2.93824 -0.20648 3.10870 -0.03672 -0.02975 3.10802 -3.12509 0.01029 0.01342 -3.13439 0.02319 -3.12662 -3.11479 0.01859 3.12942 -0.03683 -0.01598 3.10095 0.00000 3.13704 -3.13323 0.00381 -0.00639 3.13901 3.12686 -0.01092 -1.05283 3.14153 1.03557 1.05237 -1.03646 3.14077 3.13761 1.04878 -1.05718 3.14012 -1.03688 1.05133 1.03565 -3.14134 -1.05314 -1.05257 1.05362 -3.14136 -3.13870 -1.05062 1.03699 -1.03296 1.05513 -3.14045 1.05837 -3.13673 -1.04912 -0.67436 2.45544 -2.77066 0.35914 1.41764 -1.73575 2.07385 -1.10645 -0.01780 3.08509 -2.15132 0.95157 0.01039 -3.13951 -3.12500 0.00829 0.00087 3.13473 -3.11657 0.01730 -0.01701 3.13297 3.12922 -0.00399 -0.00901 -3.14080 3.12870 -0.00309 3.09413 -0.03708 -0.00741 -3.13862 0.01195 -3.13939 -3.12192 0.00992 -0.00015 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640 1000 662 79 79 1609.6547314221 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0453972163 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.527536 0.000000 2.526934 1.503583 0.000000 3.244114 2.556485 1.432592 0.000000 4.527185 3.854727 2.463508 1.434199 0.000000 7.291774 8.762727 9.277993 9.605717 10.328425 0.000000 1.520591 2.525196 3.077363 3.950522 4.944194 6.444248 0.000000 3.478194 2.486916 1.379935 2.433605 2.803620 9.726309 3.510170 0.000000 3.358358 2.994090 2.514181 1.422395 2.449637 9.537043 4.407718 3.755983 0.000000 1.497460 2.488126 3.830147 4.515439 5.883781 7.208565 2.501679 4.790240 4.325258 0.000000 5.107824 4.320573 2.817807 2.466118 1.420003 10.719435 5.201851 2.411477 3.750028 6.536622 0.000000 4.694965 3.802006 2.435578 2.829406 2.427595 10.450218 4.605161 1.412163 4.250390 6.089202 1.372875 0.000000 5.538749 5.019654 3.761600 2.463777 1.419918 10.894305 6.044093 4.223512 2.800159 6.814034 2.472861 3.726984 0.000000 7.811247 9.235905 9.521647 9.687251 10.222467 1.545002 6.920777 9.923310 9.647197 7.976615 10.589304 10.459784 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0.4770983 0.0933363 0.0898634 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. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.08D-06 NBF= 640 NBsUse= 635 1.00D-06 EigRej= 7.90D-07 NBFU= 635 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 660 660 660 660 660 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.725297540330 -870.725297540 1 8.664701697798e+02 -5.217052879470e+03 1.870251695170e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. 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. 14942 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.39D-14 1.00D-09 XBig12= 3.04D+02 1.01D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.39D-14 1.00D-09 XBig12= 5.46D+01 1.13D+00. 144 vectors produced by pass 2 Test12= 4.39D-14 1.00D-09 XBig12= 1.04D+00 1.27D-01. 144 vectors produced by pass 3 Test12= 4.39D-14 1.00D-09 XBig12= 2.95D-03 4.71D-03. 144 vectors produced by pass 4 Test12= 4.39D-14 1.00D-09 XBig12= 6.12D-06 1.71D-04. 113 vectors produced by pass 5 Test12= 4.39D-14 1.00D-09 XBig12= 9.44D-09 5.25D-06. 27 vectors produced by pass 6 Test12= 4.39D-14 1.00D-09 XBig12= 1.31D-11 3.32D-07. 3 vectors produced by pass 7 Test12= 4.39D-14 1.00D-09 XBig12= 1.71D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 863 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 365.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.774 -20.737 365.763 25.557 37.115 340.072 404.941 -23.275 410.875 30.839 45.670 383.678 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT68573.400S 2024-12-25T00:25:16.000 -14.44916 -10.24462 -10.24289 -10.22948 -10.21435 -10.21340 -10.20883 -10.20790 -10.20348 -10.20266 -10.19548 -10.19304 -10.19225 -10.19092 -10.18976 -10.18957 -10.18793 -10.18439 -10.17942 -10.16467 -10.16403 -10.16361 -1.02500 -0.89802 -0.84683 -0.84395 -0.83340 -0.81059 -0.77406 -0.76205 -0.76094 -0.73558 -0.72092 -0.69255 -0.69224 -0.68838 -0.64253 -0.63602 -0.62881 -0.60974 -0.59376 -0.55564 -0.54389 -0.53400 -0.52864 -0.51691 -0.51182 -0.49920 -0.48189 -0.46985 -0.46564 -0.45138 -0.44693 -0.44640 -0.44161 -0.43541 -0.42802 -0.42273 -0.41850 -0.41611 -0.41232 -0.40734 -0.39863 -0.39754 -0.39226 -0.38637 -0.37157 -0.36727 -0.35653 -0.35585 -0.35100 -0.34799 -0.34752 -0.33823 -0.30741 -0.27989 -0.26792 -0.25538 -0.24042 -0.07083 -0.05554 -0.03829 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Gaussian 16 25-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C21H26N)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction terbinafine CONF42 octanol Redundant internal coordinates found in file. (old form). 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 79 79 1609.6547314221 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0453972163 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.527536 0.000000 2.526934 1.503583 0.000000 3.244114 2.556485 1.432592 0.000000 4.527185 3.854727 2.463508 1.434199 0.000000 7.291774 8.762727 9.277993 9.605717 10.328425 0.000000 1.520591 2.525196 3.077363 3.950522 4.944194 6.444248 0.000000 3.478194 2.486916 1.379935 2.433605 2.803620 9.726309 3.510170 0.000000 3.358358 2.994090 2.514181 1.422395 2.449637 9.537043 4.407718 3.755983 0.000000 1.497460 2.488126 3.830147 4.515439 5.883781 7.208565 2.501679 4.790240 4.325258 0.000000 5.107824 4.320573 2.817807 2.466118 1.420003 10.719435 5.201851 2.411477 3.750028 6.536622 0.000000 4.694965 3.802006 2.435578 2.829406 2.427595 10.450218 4.605161 1.412163 4.250390 6.089202 1.372875 0.000000 5.538749 5.019654 3.761600 2.463777 1.419918 10.894305 6.044093 4.223512 2.800159 6.814034 2.472861 3.726984 0.000000 7.811247 9.235905 9.521647 9.687251 10.222467 1.545002 6.920777 9.923310 9.647197 7.976615 10.589304 10.459784 10.651909 0.000000 8.273654 9.695077 10.258478 10.734539 11.457595 1.544463 7.291492 10.574571 10.778286 8.130431 11.721159 11.317637 12.125374 2.527300 0.000000 7.652167 9.173319 9.817676 10.054240 10.883680 1.545726 7.077100 10.445207 9.772567 7.339776 11.444244 11.252016 11.360204 2.526455 2.527097 0.000000 2.495956 3.841556 4.334883 4.906489 5.810662 4.992647 1.491689 4.831653 5.123895 3.055841 6.173177 5.755024 6.706301 5.455258 5.938765 5.636332 0.000000 4.617499 4.370397 3.765343 2.437030 2.809228 10.144668 5.591355 4.869945 1.376660 5.516187 4.229088 5.066297 2.413248 10.100305 11.478375 10.305343 6.106264 0.000000 5.579351 5.228013 4.262440 2.830678 2.431449 10.808524 6.316936 5.064306 2.423879 6.666124 3.730139 4.858843 1.374451 10.592961 12.134070 11.092342 6.835194 1.413272 0.000000 5.894235 7.345206 7.895018 8.316670 9.097060 1.469071 4.999749 8.329109 8.321901 5.857007 9.460024 9.117212 9.769280 2.456908 2.459665 2.456269 3.573640 9.045649 9.745569 0.000000 3.543862 4.887281 5.533929 6.215322 7.124362 4.098076 2.489097 5.917037 6.421746 3.674367 7.403031 6.872205 8.040825 4.831450 4.834006 4.831225 1.341531 7.410312 8.167514 2.629007 0.000000 4.769497 6.190468 6.775656 7.295783 8.130912 2.679085 3.819345 7.193761 7.379144 4.793068 8.463645 8.047440 8.904992 3.498953 3.515397 3.502762 2.441762 8.214399 8.942718 1.210086 1.419215 0.000000 2.106119 1.089791 2.163862 2.804531 4.184932 9.357633 3.426731 3.291070 2.819976 2.561848 4.859838 4.513124 5.179597 9.877896 10.344410 9.611281 4.595576 4.140525 5.168709 7.974498 5.612187 6.856686 0.000000 2.103269 1.089367 2.153202 3.454804 4.613117 8.990343 2.677312 2.587659 4.051523 2.747369 4.804894 3.997019 5.883578 9.567221 9.774389 9.474536 4.113896 5.426004 6.219081 7.535568 4.954484 6.339891 1.767567 0.000000 2.107533 2.793976 3.550396 4.668315 5.670964 6.736267 1.090549 3.747834 5.216748 2.663958 5.764369 4.943554 6.876008 7.371832 7.386194 7.412789 2.158972 6.479917 7.220400 5.267547 2.639984 4.058062 3.689265 2.502115 0.000000 2.102093 2.607131 2.585818 3.431533 4.188271 6.978530 1.090608 2.754774 4.176659 3.403572 4.270946 3.667053 5.343169 7.251945 7.833094 7.735845 2.133566 5.306743 5.811854 5.575378 3.215692 4.445332 3.633772 2.822628 1.777142 0.000000 3.625252 2.668590 2.132476 3.416673 3.888328 9.703652 3.447164 1.084803 4.640743 4.771495 3.386099 2.160234 5.308237 10.016744 10.416889 10.476683 4.854040 5.842144 6.126721 8.272503 5.759199 7.101876 3.545605 2.311463 3.360633 2.821565 0.000000 2.871104 2.665084 2.774967 2.182887 3.442044 9.225663 4.174016 4.142682 1.084201 3.526399 4.640890 4.916824 3.883557 9.490143 10.452879 9.344432 4.864586 2.119120 3.395904 7.997579 6.077079 7.045238 2.229943 3.722761 4.911526 4.214714 4.851845 0.000000 2.110118 2.703341 4.148007 5.088323 6.432800 7.590008 2.763064 4.887764 5.096659 1.089159 6.911252 6.265832 7.492783 8.471947 8.337471 7.794879 3.508279 6.367619 7.469897 6.205374 3.887567 5.101152 2.843552 2.513740 2.473105 3.675561 4.632718 4.337513 0.000000 2.112858 2.700028 4.030820 4.501311 5.925273 7.977664 3.431203 5.162209 4.036531 1.088529 6.740814 6.430318 6.729257 8.720541 8.975736 7.953358 3.986237 5.144182 6.412131 6.692542 4.675471 5.697103 2.315767 3.129432 3.676180 4.200922 5.266883 3.070393 1.788356 0.000000 2.118735 3.429165 4.628830 5.195545 6.504823 6.244969 2.690557 5.563085 4.913709 1.087748 7.187979 6.796308 7.345643 7.077354 7.197239 6.288637 2.669081 5.978569 7.126807 4.949161 3.055118 3.970542 3.580015 3.714412 2.936401 3.702339 5.557660 4.135247 1.786405 1.784745 0.000000 6.155287 5.405471 3.902767 3.442634 2.162072 11.406793 6.167660 3.401572 4.609375 7.598699 1.084990 2.139212 2.687769 11.157738 12.404761 12.181236 7.051843 4.847724 4.057506 10.202180 8.264017 9.257030 5.928327 5.868686 6.737332 5.186714 4.288478 5.573919 7.984866 7.803074 8.216044 0.000000 5.531281 4.649719 3.406782 3.913199 3.414301 10.949715 5.244397 2.162957 5.334255 6.896259 2.137905 1.083973 4.608045 10.938050 11.712438 11.856262 6.384281 6.125365 5.825045 9.625472 7.393389 8.564006 5.410580 4.649306 5.436811 4.274682 2.476073 5.984432 6.958923 7.315128 7.591973 2.474614 0.000000 6.510695 5.971290 4.620972 3.439670 2.159921 11.563811 6.881062 4.840699 3.885177 7.833899 2.684381 4.052299 1.085059 11.210447 12.777300 12.098175 7.513085 3.403380 2.140501 10.480922 8.828727 9.652477 6.189887 6.768898 7.695804 6.085939 5.906114 4.968535 8.485623 7.792117 8.350178 2.441605 4.750546 0.000000 8.868582 10.306000 10.593979 10.719449 11.231620 2.172433 8.007923 11.006608 10.634090 8.983885 11.614665 11.519408 11.601190 1.093982 2.760599 2.758832 6.536868 11.025082 11.501734 3.403378 5.885702 4.520637 10.923904 10.647073 8.450503 8.343464 11.108535 10.473055 9.484172 9.696111 8.051556 12.153372 11.991644 12.134567 0.000000 7.379089 8.797474 9.018053 9.043544 9.551431 2.189326 6.623378 9.512241 8.912687 7.610905 10.017186 10.009589 9.875205 1.093285 3.488504 2.771884 5.159147 9.262362 9.737645 2.721842 4.782718 3.567720 9.387370 9.241960 7.216955 6.914220 9.715871 8.787777 8.226989 8.270843 6.732036 10.571578 10.561237 10.432794 1.773572 0.000000 7.837624 9.183759 9.357920 9.578244 10.012891 2.189247 6.786642 9.613879 9.693913 8.157418 10.240929 10.063045 10.495620 1.093210 2.772988 3.488183 5.393956 10.185894 10.574878 2.725575 4.786753 3.578346 9.921175 9.460672 7.199926 6.992547 9.672603 9.625907 8.594381 8.977149 7.344997 10.753797 10.449650 10.987458 1.773299 1.773634 0.000000 8.200950 9.610483 10.315041 10.888808 11.716396 2.189132 7.276360 10.651524 10.916122 7.887046 11.990395 11.503410 12.458717 3.488768 1.093247 2.772749 6.008427 11.701082 12.451247 2.727378 4.788779 3.596899 10.215824 9.608846 7.243827 7.930646 10.415480 10.499652 7.988953 8.728679 6.948358 12.739036 11.904486 13.170363 3.765836 4.342720 3.782591 0.000000 8.305474 9.652339 10.118279 10.652759 11.290659 2.189070 7.169853 10.295110 10.837688 8.309675 11.425668 10.965906 12.011628 2.773795 1.093236 3.488796 5.889838 11.575128 12.142392 2.727786 4.788702 3.594157 10.392725 9.672859 7.214109 7.602736 10.092579 10.591107 8.458770 9.228679 7.461820 12.062956 11.270323 12.607062 3.111734 3.782769 2.570556 1.773459 0.000000 9.280687 10.721664 11.264279 11.679402 12.372055 2.171791 8.332010 11.600095 11.675343 9.121713 12.660257 12.307399 12.974094 2.759566 1.093952 2.759880 6.947528 12.306598 12.942319 3.405205 5.887699 4.533307 11.349887 10.834620 8.462997 8.855714 11.472354 11.357487 9.363817 9.927821 8.158002 13.313046 12.705304 13.602597 2.540772 3.765206 3.109357 1.773422 1.773135 0.000000 7.564986 9.077209 9.871631 10.209616 11.148510 2.190115 7.060071 10.523169 9.909448 7.057191 11.717475 11.439930 11.704823 3.488152 2.771734 1.093159 5.706725 10.535033 11.423118 2.725531 4.787872 3.586068 9.462309 9.300781 7.273481 7.835129 10.478419 9.379723 7.413372 7.657084 5.987577 12.519954 12.050422 12.503540 3.763877 3.781817 4.342948 2.568258 3.781506 3.108376 0.000000 8.727838 10.249390 10.861537 11.053113 11.838551 2.171923 8.143619 11.480956 10.747910 8.420828 12.401821 12.245821 12.256824 2.756825 2.759963 1.094010 6.688918 11.213413 11.964516 3.402273 5.885161 4.523122 10.682083 10.563273 8.486166 8.768676 11.526426 10.340163 8.881792 9.009078 7.364555 13.102638 12.837763 12.961892 2.536673 3.106920 3.762511 3.110997 3.765242 2.540613 1.773528 0.000000 7.207465 8.730461 9.335047 9.441893 10.267264 2.190193 6.789105 10.064176 9.050370 6.928641 10.931330 10.847921 10.647527 2.772594 3.488573 1.093296 5.353290 9.489130 10.287401 2.721375 4.782391 3.571508 9.101442 9.144166 7.259313 7.428217 10.196960 8.627419 7.515467 7.442994 5.882177 11.663743 11.524611 11.396468 3.109682 2.568827 3.782034 3.781780 4.343202 3.765729 1.774143 1.773407 0.000000 2.863580 4.200817 4.469305 4.721028 5.517040 4.887821 2.206021 5.084938 4.792006 3.555225 6.020036 5.841051 6.220298 5.101726 6.038997 5.459862 1.086908 5.579425 6.248443 3.613250 2.110664 2.701692 4.873600 4.703347 3.108638 2.532902 5.322281 4.634490 4.238491 4.298418 3.118104 6.831604 6.547333 7.001808 6.164153 4.612027 5.095290 6.263361 6.047755 6.963747 5.699480 6.464341 5.011587 0.000000 5.096329 5.002590 4.644563 3.417720 3.893546 10.296555 6.185502 5.839441 2.133736 5.758615 5.313331 6.127046 3.390398 10.276667 11.684817 10.297182 6.561295 1.084409 2.165158 9.272585 7.807876 8.513934 4.611999 6.073535 7.082239 6.050462 6.763661 2.430628 6.676867 5.239498 6.131036 5.913687 7.193240 4.294009 11.151661 9.392299 10.471373 11.890286 11.878104 12.468217 10.507991 11.170035 9.415037 5.982906 0.000000 6.572660 6.285183 5.346602 3.914773 3.416179 11.416342 7.308190 6.122477 3.399570 7.601636 4.607976 5.822767 2.137464 11.107391 12.790539 11.640745 7.718257 2.166675 1.084175 10.439625 9.034574 9.713739 6.174297 7.289200 8.243560 6.814413 7.192083 4.278004 8.449617 7.295541 8.001522 4.751624 6.738789 2.472882 11.960809 10.195263 11.121204 13.156286 12.828829 13.546294 12.024283 12.459058 10.783230 7.045368 2.487512 0.000000 3.779708 4.962383 5.747551 6.633088 7.591579 4.673887 2.698475 6.005935 6.937659 3.732049 7.758896 7.054671 8.629932 5.575719 5.120788 5.416709 2.099705 8.041079 8.828559 3.252640 1.088800 2.139641 5.698912 4.793227 2.386297 3.489267 5.655405 6.537672 3.630253 4.793918 3.242279 8.651889 7.488384 9.427693 6.590547 5.675005 5.480936 4.884799 5.008390 6.208175 5.200966 6.455807 5.516073 3.070877 8.474842 9.752306 0.000000 1.024992 2.081117 2.659847 2.896967 4.148331 7.177135 2.067791 3.786855 2.724876 2.052266 4.947985 4.811279 4.958674 7.554116 8.306027 7.460725 2.603209 3.841838 4.840378 5.861211 3.801626 4.834628 2.441685 2.939614 2.937021 2.425885 4.186078 2.280062 2.941543 2.359348 2.396731 5.948170 5.742844 5.954283 8.587096 6.994388 7.635630 8.332806 8.391691 9.259043 7.478113 8.504252 6.891582 2.556520 4.259222 5.776051 4.288998 0.000000 C21H26N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:-.8119,-1.3402,1.0569;-2.2305,-1.8807,.8869;-3.0432,-1.0934,-.1032;-3.5321,.2148,.216;-4.2668,.9334,-.7844;6.0466,.7594,-.2553;.0068,-1.4871,-.216;-3.3153,-1.645,-1.3385;-3.3313,.8403,1.4777;-.1398,-1.9798,2.2323;-4.5137,.3253,-2.0436;-4.057,-.9412,-2.3126;-4.7441,2.2388,-.4944;5.8898,2.0529,-1.0856;7.1406,-.1336,-.8806;6.4333,1.118,1.1977;1.2736,-.7018,-.1567;-3.8109,2.1063,1.7272;-4.5181,2.8176,.7316;4.7697,.0331,-.2475;2.4863,-1.2698,-.2376;3.7092,-.5497,-.2402;-2.6753,-1.8724,1.8817;-2.1162,-2.9166,.5697;.183,-2.5551,-.3487;-.6279,-1.1263,-1.0262;-2.947,-2.6389,-1.5693;-2.8143,.3182,2.2749;-.0948,-3.0539,2.0576;-.7245,-1.7645,3.1249;.8634,-1.5716,2.3331;-5.0745,.8792,-2.7892;-4.2543,-1.4051,-3.2722;-5.2963,2.7711,-1.2619;6.8359,2.602,-1.0928;5.1189,2.7008,-.6598;5.6167,1.8243,-2.1191;7.2697,-1.0554,-.3073;6.8882,-.4,-1.9104;8.0935,.4038,-.8881;6.5531,.2171,1.8053;7.3814,1.6638,1.2;5.6713,1.7499,1.6618;1.1769,.3781,-.0799;-3.6512,2.5605,2.6989;-4.8879,3.8148,.9424;2.5605,-2.3532,-.3166;-.884,-.3368,1.2533; 0.4770983 0.0933363 0.0898634 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. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.08D-06 NBF= 640 NBsUse= 635 1.00D-06 EigRej= 7.90D-07 NBFU= 635 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 660 660 660 660 660 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.725297540345 -870.725297540 1 8.664701712492e+02 -5.217052880577e+03 1.870251694808e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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. PT577.200S 2024-12-25T00:26:30.000 -14.44916 -10.24462 -10.24289 -10.22948 -10.21435 -10.21340 -10.20883 -10.20790 -10.20348 -10.20266 -10.19548 -10.19304 -10.19225 -10.19092 -10.18976 -10.18957 -10.18793 -10.18439 -10.17942 -10.16467 -10.16403 -10.16361 -1.02500 -0.89802 -0.84683 -0.84395 -0.83340 -0.81059 -0.77406 -0.76205 -0.76094 -0.73558 -0.72092 -0.69255 -0.69224 -0.68838 -0.64253 -0.63602 -0.62881 -0.60974 -0.59376 -0.55564 -0.54389 -0.53399 -0.52864 -0.51691 -0.51182 -0.49920 -0.48189 -0.46985 -0.46564 -0.45138 -0.44694 -0.44640 -0.44161 -0.43541 -0.42802 -0.42273 -0.41850 -0.41611 -0.41232 -0.40734 -0.39863 -0.39754 -0.39226 -0.38637 -0.37157 -0.36727 -0.35653 -0.35585 -0.35100 -0.34799 -0.34752 -0.33823 -0.30741 -0.27989 -0.26792 -0.25538 -0.24042 -0.07083 -0.05554 -0.03829 -0.01336 -0.00727 0.00008 0.00262 0.00686 0.01630 0.01658 0.02288 0.02713 0.02851 0.03118 0.03343 0.03736 0.03969 0.04114 0.04557 0.04932 0.05476 0.05553 0.05716 0.05863 0.05950 0.06150 0.06392 0.06566 0.07046 0.07400 0.08010 0.08057 0.08184 0.08686 0.08985 0.09434 0.09795 0.10077 0.10094 0.10515 0.10624 0.10953 0.11284 0.11547 0.11673 0.12246 0.12586 0.12888 0.13266 0.13359 0.13764 0.14099 0.14462 0.14766 0.15076 0.15130 0.15328 0.15407 0.16032 0.16183 0.16272 0.16524 0.16789 0.17027 0.17305 0.17745 0.18071 0.18110 0.18219 0.18369 0.18573 0.19046 0.19678 0.19748 0.20075 0.20356 0.20830 0.21000 0.21055 0.21322 0.21484 0.21642 0.21964 0.22164 0.22389 0.22676 0.22956 0.23340 0.23578 0.23836 0.23972 0.24081 0.24226 0.24340 0.24621 0.24761 0.24929 0.25172 0.25415 0.25744 0.26083 0.26425 0.26551 0.26722 0.26985 0.27102 0.27591 0.27848 0.28008 0.28625 0.28758 0.29225 0.29725 0.29908 0.30146 0.30417 0.30621 0.31272 0.31948 0.32722 0.33097 0.33265 0.33540 0.34028 0.34525 0.35334 0.36078 0.36545 0.37216 0.37783 0.38483 0.39589 0.42144 0.42395 0.42718 0.43285 0.43448 0.43719 0.45404 0.45765 0.46312 0.46665 0.47101 0.47764 0.48338 0.49274 0.50398 0.50709 0.51327 0.51953 0.52847 0.53312 0.53896 0.54072 0.54374 0.54512 0.54641 0.54863 0.55178 0.55334 0.56245 0.57176 0.57244 0.58075 0.58396 0.58958 0.59242 0.60591 0.60815 0.61048 0.61810 0.62408 0.62646 0.62810 0.63188 0.63497 0.63727 0.64359 0.64840 0.65379 0.65484 0.65776 0.66039 0.66636 0.66973 0.67803 0.68515 0.68972 0.69124 0.69380 0.70134 0.70690 0.70747 0.70883 0.71099 0.71569 0.72088 0.72565 0.72640 0.73030 0.73220 0.73748 0.73839 0.74754 0.75101 0.75445 0.76150 0.76304 0.76603 0.77539 0.77747 0.78348 0.78878 0.79699 0.80210 0.80623 0.81663 0.81926 0.82632 0.83575 0.84100 0.84625 0.85317 0.86125 0.86443 0.87717 0.88783 0.89502 0.90505 0.91345 0.92342 0.93464 0.93889 0.94288 0.95379 0.96410 0.96718 0.97503 0.98734 0.99599 0.99930 1.00411 1.00626 1.01776 1.03175 1.04046 1.04230 1.05352 1.07277 1.07680 1.08478 1.09029 1.09387 1.09961 1.10483 1.12545 1.14096 1.14596 1.14844 1.15821 1.16875 1.17577 1.18271 1.20870 1.22200 1.22395 1.24191 1.25634 1.27132 1.29130 1.30690 1.33651 1.35310 1.36453 1.38768 1.41230 1.41812 1.42325 1.43146 1.43692 1.44365 1.44993 1.45380 1.45810 1.45871 1.46790 1.46866 1.47458 1.48639 1.49209 1.49603 1.49848 1.50501 1.50584 1.51526 1.52278 1.53390 1.53957 1.54818 1.55538 1.55861 1.56123 1.57184 1.57460 1.57825 1.58506 1.59424 1.60677 1.61093 1.61425 1.61849 1.62218 1.62449 1.63119 1.64163 1.64987 1.65230 1.65998 1.66555 1.66852 1.67740 1.68792 1.70310 1.70950 1.71722 1.72973 1.73417 1.73653 1.73717 1.74190 1.74486 1.74913 1.75975 1.76817 1.77361 1.78391 1.79317 1.80291 1.81108 1.81786 1.81920 1.82967 1.83207 1.85760 1.86524 1.87526 1.87714 1.89336 1.89423 1.90502 1.90687 1.90971 1.92084 1.92571 1.93551 1.93819 1.94646 1.95447 1.96732 1.97163 1.97464 1.97988 1.98219 1.99691 2.00939 2.01819 2.03728 2.04344 2.06240 2.07558 2.08939 2.09219 2.10820 2.10936 2.12212 2.12818 2.13439 2.14675 2.16657 2.17302 2.18445 2.18599 2.19135 2.20007 2.20733 2.22132 2.22838 2.24646 2.26845 2.27628 2.28299 2.30229 2.31806 2.34756 2.36454 2.37572 2.38921 2.39097 2.40030 2.40549 2.41022 2.42346 2.43244 2.43579 2.46351 2.46945 2.47356 2.47804 2.49005 2.50153 2.51363 2.52309 2.52470 2.53483 2.53659 2.53811 2.54498 2.54961 2.55851 2.56264 2.56567 2.58489 2.58929 2.60487 2.61467 2.62319 2.63573 2.64032 2.64800 2.65681 2.66093 2.67004 2.68827 2.69204 2.69852 2.70151 2.71427 2.71650 2.72239 2.73109 2.73633 2.73979 2.74521 2.75162 2.75634 2.76412 2.77004 2.78042 2.79046 2.79626 2.80437 2.81775 2.83004 2.83958 2.85257 2.85578 2.86940 2.87885 2.88771 2.89097 2.89994 2.91063 2.91580 2.91716 2.93013 2.93608 2.95176 2.96856 2.98747 2.99477 3.00811 3.02070 3.03647 3.04233 3.05650 3.07147 3.07355 3.08845 3.11520 3.13097 3.14599 3.18206 3.18744 3.20215 3.20413 3.22403 3.25912 3.26537 3.29452 3.34017 3.37883 3.38842 3.40136 3.44884 3.46338 3.49731 3.50310 3.51944 3.53972 3.56443 3.57543 3.61707 3.62819 3.63098 3.67435 3.76406 3.77319 3.78826 3.78983 3.79090 3.79510 3.80409 3.82676 3.82723 3.83092 3.85695 3.86026 3.95457 4.02725 4.03610 4.05005 4.11656 4.20677 4.23898 4.28494 4.28774 4.30145 4.39046 4.40908 4.65100 4.68623 4.71893 4.81560 4.82684 23.48900 23.55654 23.76718 23.79915 23.82210 23.87167 23.88892 23.90785 23.92418 23.95425 23.95860 23.96169 23.96271 23.99122 24.00698 24.09877 24.11169 24.17495 24.18249 24.20845 25.11921 35.44550 1-A. 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.193010 -0.914317 0.696269 0.288940 0.268572 0.712932 -0.902256 -0.186873 -0.378590 -0.333061 -0.066673 -0.532188 0.028299 -0.581420 -0.595171 -0.583942 0.108528 -0.371615 -0.330521 -0.079413 -0.389062 0.087545 0.237623 0.232103 0.226813 0.258097 0.156888 0.175326 0.214904 0.199306 0.207479 0.162698 0.166938 0.160832 0.157830 0.153995 0.155606 0.157715 0.156292 0.158229 0.155780 0.156770 0.153939 0.178613 0.162904 0.165089 0.188059 0.361179 1.00000 -3.3971 -5.4377 4.1263 7.6247 -98.6022 -106.6281 -114.1852 2.9865 1.6419 -4.2174 7.8696 -0.1562 -7.7134 2.9865 1.6419 -4.2174 132.9248 -39.2807 24.9781 -38.5902 69.6224 -35.6010 -48.1117 -17.2848 18.3731 -2.5864 -12860.1269 -1720.7303 -1224.3667 64.0478 173.9672 -69.1536 -4.1644 36.9579 -21.3201 -2408.2808 -2413.1063 -478.2725 -36.2093 -11.9383 -0.8946 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON08 APULGAR 2024-12-25T00:00:00.000 0 Wavefunction terbinafine CONF42 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.7252975 RMSD=5.848e-09 Dipole=2.710486,-1.0871297,-0.6856827 Quadrupole=5.2537104,0.3808888,-5.6345992,1.0791889,2.9202976,3.2214726 PG=C01 [X(C21H26N1)] 0 1.6354915465 -0.7446714567 -0.5062386067 0 2.9773525009 -0.3331609797 0.0966172771 0 2.8726124122 0.8671791395 0.9960474742 0 2.6618211095 2.1779441192 0.4577324676 0 2.5293711123 3.278095333 1.3682550048 0 -5.2706729525 -2.9538320139 -1.2772613353 0 0.6608382653 -1.226892433 0.556639319 0 2.978578247 0.6949205297 2.3610819231 0 2.5809440523 2.4490380327 -0.9362457639 0 1.8316078263 -1.7605369541 -1.5888019962 0 2.6378954735 3.0477512201 2.7652416793 0 2.8679018577 1.7848823015 3.252114743 0 2.3016127976 4.582538812 0.8556918399 0 -6.1058868657 -1.7448624416 -0.7999347151 0 -5.853421206 -4.2570185078 -0.6877917573 0 -5.2927919264 -3.0240016224 -2.8212352153 0 -0.7286067334 -1.3423548885 0.026310773 0 2.3627278379 3.7267703788 -1.3998997146 0 2.2142366049 4.804575967 -0.4978885921 0 -3.8829898888 -2.7910816698 -0.8233699054 0 -1.40064102 -2.5029463735 -0.0069147799 0 -2.7411264172 -2.6395172085 -0.4525816231 0 3.6433066185 -0.1563616379 -0.747711172 0 3.3367167035 -1.2053094881 0.6415352144 0 1.0486657824 -2.1780141663 0.9230476274 0 0.7023167933 -0.490647565 1.3601616787 0 3.1448834774 -0.3001734572 2.7597395216 0 2.7131723114 1.6531406355 -1.6605078073 0 2.3116597372 -2.6358689794 -1.1533592741 0 2.4635178654 -1.3257908986 -2.3611888796 0 0.8625625627 -2.0289458344 -2.003656259 0 2.5398065972 3.8902537159 3.4418292694 0 2.9580693713 1.6143538408 4.3187855624 0 2.2010730063 5.4045820042 1.5567555522 0 -7.1404277036 -1.8565690671 -1.1376391123 0 -5.7100351572 -0.8102244646 -1.2061680424 0 -6.1057940897 -1.6748334277 0.2910303222 0 -5.2776604047 -5.1271065348 -1.0143427742 0 -5.8480644463 -4.2298916923 0.4050942103 0 -6.8869779707 -4.3821000158 -1.0237161201 0 -4.7098423012 -3.8748324411 -3.1835226221 0 -6.3240281627 -3.1402941729 -3.1674790573 0 -4.8830291052 -2.1108734042 -3.261221432 0 -1.2030236033 -0.4231465386 -0.3073862278 0 2.3111948232 3.9104152734 -2.4674026728 0 2.0408137516 5.8049237001 -0.8782370401 0 -0.9074801798 -3.4115808114 0.3346423548 0 1.2212990784 0.087616828 -0.9379208962 Gaussian 16 25-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C21H26N)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.6355,-.7447,-.5062;2.9774,-.3332,.0966;2.8726,.8672,.996;2.6618,2.1779,.4577;2.5294,3.2781,1.3683;-5.2707,-2.9538,-1.2773;.6608,-1.2269,.5566;2.9786,.6949,2.3611;2.5809,2.449,-.9362;1.8316,-1.7605,-1.5888;2.6379,3.0478,2.7652;2.8679,1.7849,3.2521;2.3016,4.5825,.8557;-6.1059,-1.7449,-.7999;-5.8534,-4.257,-.6878;-5.2928,-3.024,-2.8212;-.7286,-1.3424,.0263;2.3627,3.7268,-1.3999;2.2142,4.8046,-.4979;-3.883,-2.7911,-.8234;-1.4006,-2.5029,-.0069;-2.7411,-2.6395,-.4526;3.6433,-.1564,-.7477;3.3367,-1.2053,.6415;1.0487,-2.178,.923;.7023,-.4906,1.3602;3.1449,-.3002,2.7597;2.7132,1.6531,-1.6605;2.3117,-2.6359,-1.1534;2.4635,-1.3258,-2.3612;.8626,-2.0289,-2.0037;2.5398,3.8903,3.4418;2.9581,1.6144,4.3188;2.2011,5.4046,1.5568;-7.1404,-1.8566,-1.1376;-5.71,-.8102,-1.2062;-6.1058,-1.6748,.291;-5.2777,-5.1271,-1.0143;-5.8481,-4.2299,.4051;-6.887,-4.3821,-1.0237;-4.7098,-3.8748,-3.1835;-6.324,-3.1403,-3.1675;-4.883,-2.1109,-3.2612;-1.203,-.4231,-.3074;2.3112,3.9104,-2.4674;2.0408,5.8049,-.8782;-.9075,-3.4116,.3346;1.2213,.0876,-.9379; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum terbinafine CONF42 octanol Redundant internal coordinates found in file. (old form). 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 79 79 1609.6547314221 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0453972163 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.527536 0.000000 2.526934 1.503583 0.000000 3.244114 2.556485 1.432592 0.000000 4.527185 3.854727 2.463508 1.434199 0.000000 7.291774 8.762727 9.277993 9.605717 10.328425 0.000000 1.520591 2.525196 3.077363 3.950522 4.944194 6.444248 0.000000 3.478194 2.486916 1.379935 2.433605 2.803620 9.726309 3.510170 0.000000 3.358358 2.994090 2.514181 1.422395 2.449637 9.537043 4.407718 3.755983 0.000000 1.497460 2.488126 3.830147 4.515439 5.883781 7.208565 2.501679 4.790240 4.325258 0.000000 5.107824 4.320573 2.817807 2.466118 1.420003 10.719435 5.201851 2.411477 3.750028 6.536622 0.000000 4.694965 3.802006 2.435578 2.829406 2.427595 10.450218 4.605161 1.412163 4.250390 6.089202 1.372875 0.000000 5.538749 5.019654 3.761600 2.463777 1.419918 10.894305 6.044093 4.223512 2.800159 6.814034 2.472861 3.726984 0.000000 7.811247 9.235905 9.521647 9.687251 10.222467 1.545002 6.920777 9.923310 9.647197 7.976615 10.589304 10.459784 10.651909 0.000000 8.273654 9.695077 10.258478 10.734539 11.457595 1.544463 7.291492 10.574571 10.778286 8.130431 11.721159 11.317637 12.125374 2.527300 0.000000 7.652167 9.173319 9.817676 10.054240 10.883680 1.545726 7.077100 10.445207 9.772567 7.339776 11.444244 11.252016 11.360204 2.526455 2.527097 0.000000 2.495956 3.841556 4.334883 4.906489 5.810662 4.992647 1.491689 4.831653 5.123895 3.055841 6.173177 5.755024 6.706301 5.455258 5.938765 5.636332 0.000000 4.617499 4.370397 3.765343 2.437030 2.809228 10.144668 5.591355 4.869945 1.376660 5.516187 4.229088 5.066297 2.413248 10.100305 11.478375 10.305343 6.106264 0.000000 5.579351 5.228013 4.262440 2.830678 2.431449 10.808524 6.316936 5.064306 2.423879 6.666124 3.730139 4.858843 1.374451 10.592961 12.134070 11.092342 6.835194 1.413272 0.000000 5.894235 7.345206 7.895018 8.316670 9.097060 1.469071 4.999749 8.329109 8.321901 5.857007 9.460024 9.117212 9.769280 2.456908 2.459665 2.456269 3.573640 9.045649 9.745569 0.000000 3.543862 4.887281 5.533929 6.215322 7.124362 4.098076 2.489097 5.917037 6.421746 3.674367 7.403031 6.872205 8.040825 4.831450 4.834006 4.831225 1.341531 7.410312 8.167514 2.629007 0.000000 4.769497 6.190468 6.775656 7.295783 8.130912 2.679085 3.819345 7.193761 7.379144 4.793068 8.463645 8.047440 8.904992 3.498953 3.515397 3.502762 2.441762 8.214399 8.942718 1.210086 1.419215 0.000000 2.106119 1.089791 2.163862 2.804531 4.184932 9.357633 3.426731 3.291070 2.819976 2.561848 4.859838 4.513124 5.179597 9.877896 10.344410 9.611281 4.595576 4.140525 5.168709 7.974498 5.612187 6.856686 0.000000 2.103269 1.089367 2.153202 3.454804 4.613117 8.990343 2.677312 2.587659 4.051523 2.747369 4.804894 3.997019 5.883578 9.567221 9.774389 9.474536 4.113896 5.426004 6.219081 7.535568 4.954484 6.339891 1.767567 0.000000 2.107533 2.793976 3.550396 4.668315 5.670964 6.736267 1.090549 3.747834 5.216748 2.663958 5.764369 4.943554 6.876008 7.371832 7.386194 7.412789 2.158972 6.479917 7.220400 5.267547 2.639984 4.058062 3.689265 2.502115 0.000000 2.102093 2.607131 2.585818 3.431533 4.188271 6.978530 1.090608 2.754774 4.176659 3.403572 4.270946 3.667053 5.343169 7.251945 7.833094 7.735845 2.133566 5.306743 5.811854 5.575378 3.215692 4.445332 3.633772 2.822628 1.777142 0.000000 3.625252 2.668590 2.132476 3.416673 3.888328 9.703652 3.447164 1.084803 4.640743 4.771495 3.386099 2.160234 5.308237 10.016744 10.416889 10.476683 4.854040 5.842144 6.126721 8.272503 5.759199 7.101876 3.545605 2.311463 3.360633 2.821565 0.000000 2.871104 2.665084 2.774967 2.182887 3.442044 9.225663 4.174016 4.142682 1.084201 3.526399 4.640890 4.916824 3.883557 9.490143 10.452879 9.344432 4.864586 2.119120 3.395904 7.997579 6.077079 7.045238 2.229943 3.722761 4.911526 4.214714 4.851845 0.000000 2.110118 2.703341 4.148007 5.088323 6.432800 7.590008 2.763064 4.887764 5.096659 1.089159 6.911252 6.265832 7.492783 8.471947 8.337471 7.794879 3.508279 6.367619 7.469897 6.205374 3.887567 5.101152 2.843552 2.513740 2.473105 3.675561 4.632718 4.337513 0.000000 2.112858 2.700028 4.030820 4.501311 5.925273 7.977664 3.431203 5.162209 4.036531 1.088529 6.740814 6.430318 6.729257 8.720541 8.975736 7.953358 3.986237 5.144182 6.412131 6.692542 4.675471 5.697103 2.315767 3.129432 3.676180 4.200922 5.266883 3.070393 1.788356 0.000000 2.118735 3.429165 4.628830 5.195545 6.504823 6.244969 2.690557 5.563085 4.913709 1.087748 7.187979 6.796308 7.345643 7.077354 7.197239 6.288637 2.669081 5.978569 7.126807 4.949161 3.055118 3.970542 3.580015 3.714412 2.936401 3.702339 5.557660 4.135247 1.786405 1.784745 0.000000 6.155287 5.405471 3.902767 3.442634 2.162072 11.406793 6.167660 3.401572 4.609375 7.598699 1.084990 2.139212 2.687769 11.157738 12.404761 12.181236 7.051843 4.847724 4.057506 10.202180 8.264017 9.257030 5.928327 5.868686 6.737332 5.186714 4.288478 5.573919 7.984866 7.803074 8.216044 0.000000 5.531281 4.649719 3.406782 3.913199 3.414301 10.949715 5.244397 2.162957 5.334255 6.896259 2.137905 1.083973 4.608045 10.938050 11.712438 11.856262 6.384281 6.125365 5.825045 9.625472 7.393389 8.564006 5.410580 4.649306 5.436811 4.274682 2.476073 5.984432 6.958923 7.315128 7.591973 2.474614 0.000000 6.510695 5.971290 4.620972 3.439670 2.159921 11.563811 6.881062 4.840699 3.885177 7.833899 2.684381 4.052299 1.085059 11.210447 12.777300 12.098175 7.513085 3.403380 2.140501 10.480922 8.828727 9.652477 6.189887 6.768898 7.695804 6.085939 5.906114 4.968535 8.485623 7.792117 8.350178 2.441605 4.750546 0.000000 8.868582 10.306000 10.593979 10.719449 11.231620 2.172433 8.007923 11.006608 10.634090 8.983885 11.614665 11.519408 11.601190 1.093982 2.760599 2.758832 6.536868 11.025082 11.501734 3.403378 5.885702 4.520637 10.923904 10.647073 8.450503 8.343464 11.108535 10.473055 9.484172 9.696111 8.051556 12.153372 11.991644 12.134567 0.000000 7.379089 8.797474 9.018053 9.043544 9.551431 2.189326 6.623378 9.512241 8.912687 7.610905 10.017186 10.009589 9.875205 1.093285 3.488504 2.771884 5.159147 9.262362 9.737645 2.721842 4.782718 3.567720 9.387370 9.241960 7.216955 6.914220 9.715871 8.787777 8.226989 8.270843 6.732036 10.571578 10.561237 10.432794 1.773572 0.000000 7.837624 9.183759 9.357920 9.578244 10.012891 2.189247 6.786642 9.613879 9.693913 8.157418 10.240929 10.063045 10.495620 1.093210 2.772988 3.488183 5.393956 10.185894 10.574878 2.725575 4.786753 3.578346 9.921175 9.460672 7.199926 6.992547 9.672603 9.625907 8.594381 8.977149 7.344997 10.753797 10.449650 10.987458 1.773299 1.773634 0.000000 8.200950 9.610483 10.315041 10.888808 11.716396 2.189132 7.276360 10.651524 10.916122 7.887046 11.990395 11.503410 12.458717 3.488768 1.093247 2.772749 6.008427 11.701082 12.451247 2.727378 4.788779 3.596899 10.215824 9.608846 7.243827 7.930646 10.415480 10.499652 7.988953 8.728679 6.948358 12.739036 11.904486 13.170363 3.765836 4.342720 3.782591 0.000000 8.305474 9.652339 10.118279 10.652759 11.290659 2.189070 7.169853 10.295110 10.837688 8.309675 11.425668 10.965906 12.011628 2.773795 1.093236 3.488796 5.889838 11.575128 12.142392 2.727786 4.788702 3.594157 10.392725 9.672859 7.214109 7.602736 10.092579 10.591107 8.458770 9.228679 7.461820 12.062956 11.270323 12.607062 3.111734 3.782769 2.570556 1.773459 0.000000 9.280687 10.721664 11.264279 11.679402 12.372055 2.171791 8.332010 11.600095 11.675343 9.121713 12.660257 12.307399 12.974094 2.759566 1.093952 2.759880 6.947528 12.306598 12.942319 3.405205 5.887699 4.533307 11.349887 10.834620 8.462997 8.855714 11.472354 11.357487 9.363817 9.927821 8.158002 13.313046 12.705304 13.602597 2.540772 3.765206 3.109357 1.773422 1.773135 0.000000 7.564986 9.077209 9.871631 10.209616 11.148510 2.190115 7.060071 10.523169 9.909448 7.057191 11.717475 11.439930 11.704823 3.488152 2.771734 1.093159 5.706725 10.535033 11.423118 2.725531 4.787872 3.586068 9.462309 9.300781 7.273481 7.835129 10.478419 9.379723 7.413372 7.657084 5.987577 12.519954 12.050422 12.503540 3.763877 3.781817 4.342948 2.568258 3.781506 3.108376 0.000000 8.727838 10.249390 10.861537 11.053113 11.838551 2.171923 8.143619 11.480956 10.747910 8.420828 12.401821 12.245821 12.256824 2.756825 2.759963 1.094010 6.688918 11.213413 11.964516 3.402273 5.885161 4.523122 10.682083 10.563273 8.486166 8.768676 11.526426 10.340163 8.881792 9.009078 7.364555 13.102638 12.837763 12.961892 2.536673 3.106920 3.762511 3.110997 3.765242 2.540613 1.773528 0.000000 7.207465 8.730461 9.335047 9.441893 10.267264 2.190193 6.789105 10.064176 9.050370 6.928641 10.931330 10.847921 10.647527 2.772594 3.488573 1.093296 5.353290 9.489130 10.287401 2.721375 4.782391 3.571508 9.101442 9.144166 7.259313 7.428217 10.196960 8.627419 7.515467 7.442994 5.882177 11.663743 11.524611 11.396468 3.109682 2.568827 3.782034 3.781780 4.343202 3.765729 1.774143 1.773407 0.000000 2.863580 4.200817 4.469305 4.721028 5.517040 4.887821 2.206021 5.084938 4.792006 3.555225 6.020036 5.841051 6.220298 5.101726 6.038997 5.459862 1.086908 5.579425 6.248443 3.613250 2.110664 2.701692 4.873600 4.703347 3.108638 2.532902 5.322281 4.634490 4.238491 4.298418 3.118104 6.831604 6.547333 7.001808 6.164153 4.612027 5.095290 6.263361 6.047755 6.963747 5.699480 6.464341 5.011587 0.000000 5.096329 5.002590 4.644563 3.417720 3.893546 10.296555 6.185502 5.839441 2.133736 5.758615 5.313331 6.127046 3.390398 10.276667 11.684817 10.297182 6.561295 1.084409 2.165158 9.272585 7.807876 8.513934 4.611999 6.073535 7.082239 6.050462 6.763661 2.430628 6.676867 5.239498 6.131036 5.913687 7.193240 4.294009 11.151661 9.392299 10.471373 11.890286 11.878104 12.468217 10.507991 11.170035 9.415037 5.982906 0.000000 6.572660 6.285183 5.346602 3.914773 3.416179 11.416342 7.308190 6.122477 3.399570 7.601636 4.607976 5.822767 2.137464 11.107391 12.790539 11.640745 7.718257 2.166675 1.084175 10.439625 9.034574 9.713739 6.174297 7.289200 8.243560 6.814413 7.192083 4.278004 8.449617 7.295541 8.001522 4.751624 6.738789 2.472882 11.960809 10.195263 11.121204 13.156286 12.828829 13.546294 12.024283 12.459058 10.783230 7.045368 2.487512 0.000000 3.779708 4.962383 5.747551 6.633088 7.591579 4.673887 2.698475 6.005935 6.937659 3.732049 7.758896 7.054671 8.629932 5.575719 5.120788 5.416709 2.099705 8.041079 8.828559 3.252640 1.088800 2.139641 5.698912 4.793227 2.386297 3.489267 5.655405 6.537672 3.630253 4.793918 3.242279 8.651889 7.488384 9.427693 6.590547 5.675005 5.480936 4.884799 5.008390 6.208175 5.200966 6.455807 5.516073 3.070877 8.474842 9.752306 0.000000 1.024992 2.081117 2.659847 2.896967 4.148331 7.177135 2.067791 3.786855 2.724876 2.052266 4.947985 4.811279 4.958674 7.554116 8.306027 7.460725 2.603209 3.841838 4.840378 5.861211 3.801626 4.834628 2.441685 2.939614 2.937021 2.425885 4.186078 2.280062 2.941543 2.359348 2.396731 5.948170 5.742844 5.954283 8.587096 6.994388 7.635630 8.332806 8.391691 9.259043 7.478113 8.504252 6.891582 2.556520 4.259222 5.776051 4.288998 0.000000 C21H26N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:-.8119,-1.3402,1.0569;-2.2305,-1.8807,.8869;-3.0432,-1.0934,-.1032;-3.5321,.2148,.216;-4.2668,.9334,-.7844;6.0466,.7594,-.2553;.0068,-1.4871,-.216;-3.3153,-1.645,-1.3385;-3.3313,.8403,1.4777;-.1398,-1.9798,2.2323;-4.5137,.3253,-2.0436;-4.057,-.9412,-2.3126;-4.7441,2.2388,-.4944;5.8898,2.0529,-1.0856;7.1406,-.1336,-.8806;6.4333,1.118,1.1977;1.2736,-.7018,-.1567;-3.8109,2.1063,1.7272;-4.5181,2.8176,.7316;4.7697,.0331,-.2475;2.4863,-1.2698,-.2376;3.7092,-.5497,-.2402;-2.6753,-1.8724,1.8817;-2.1162,-2.9166,.5697;.183,-2.5551,-.3487;-.6279,-1.1263,-1.0262;-2.947,-2.6389,-1.5693;-2.8143,.3182,2.2749;-.0948,-3.0539,2.0576;-.7245,-1.7645,3.1249;.8634,-1.5716,2.3331;-5.0745,.8792,-2.7892;-4.2543,-1.4051,-3.2722;-5.2963,2.7711,-1.2619;6.8359,2.602,-1.0928;5.1189,2.7008,-.6598;5.6167,1.8243,-2.1191;7.2697,-1.0554,-.3073;6.8882,-.4,-1.9104;8.0935,.4038,-.8881;6.5531,.2171,1.8053;7.3814,1.6638,1.2;5.6713,1.7499,1.6618;1.1769,.3781,-.0799;-3.6512,2.5605,2.6989;-4.8879,3.8148,.9424;2.5605,-2.3532,-.3166;-.884,-.3368,1.2533; 0.4770983 0.0933363 0.0898634 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. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.08D-06 NBF= 640 NBsUse= 635 1.00D-06 EigRej= 7.90D-07 NBFU= 635 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 660 660 660 660 660 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.725297540345 -870.725297540 1 8.664701712492e+02 -5.217052880577e+03 1.870251694808e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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. 1 Singlet-A 4.1570 298.25 0.1851 0.000 77 82 0.11186 79 80 0.69348 -870.572529247 2 Singlet-A 4.3787 283.16 0.0041 0.000 77 80 0.49277 79 81 -0.18654 79 82 -0.45203 3 Singlet-A 4.5713 271.22 0.0378 0.000 78 80 -0.23028 79 81 0.64759 79 82 -0.11369 4 Singlet-A 4.6024 269.39 0.0675 0.000 77 80 0.12719 78 80 0.65839 79 81 0.19835 5 Singlet-A 4.8275 256.83 0.0007 0.000 76 80 0.25755 76 81 0.64842 6 Singlet-A 5.0215 246.91 0.6293 0.000 78 81 0.68394 7 Singlet-A 5.2879 234.47 0.1004 0.000 77 80 0.25582 77 81 0.62381 79 82 0.19222 8 Singlet-A 5.3726 230.77 0.0074 0.000 76 80 0.65367 76 81 -0.25421 9 Singlet-A 5.4128 229.06 0.0837 0.000 75 80 -0.28493 77 80 -0.10676 77 81 0.11947 78 82 -0.13056 79 82 -0.15116 79 83 0.56891 79 84 -0.12027 10 Singlet-A 5.4345 228.14 0.4102 0.000 77 80 0.24197 77 81 -0.21541 78 82 0.43381 79 82 0.35822 79 83 0.24614 PT25950.700S 2024-12-25T01:20:46.000 -14.44916 -10.24462 -10.24289 -10.22948 -10.21435 -10.21340 -10.20883 -10.20790 -10.20348 -10.20266 -10.19548 -10.19304 -10.19225 -10.19092 -10.18976 -10.18957 -10.18793 -10.18439 -10.17942 -10.16467 -10.16403 -10.16361 -1.02500 -0.89802 -0.84683 -0.84395 -0.83340 -0.81059 -0.77406 -0.76205 -0.76094 -0.73558 -0.72092 -0.69255 -0.69224 -0.68838 -0.64253 -0.63602 -0.62881 -0.60974 -0.59376 -0.55564 -0.54389 -0.53399 -0.52864 -0.51691 -0.51182 -0.49920 -0.48189 -0.46985 -0.46564 -0.45138 -0.44694 -0.44640 -0.44161 -0.43541 -0.42802 -0.42273 -0.41850 -0.41611 -0.41232 -0.40734 -0.39863 -0.39754 -0.39226 -0.38637 -0.37157 -0.36727 -0.35653 -0.35585 -0.35100 -0.34799 -0.34752 -0.33823 -0.30741 -0.27989 -0.26792 -0.25538 -0.24042 -0.07083 -0.05554 -0.03829 -0.01336 -0.00727 0.00008 0.00262 0.00686 0.01630 0.01658 0.02288 0.02713 0.02851 0.03118 0.03343 0.03736 0.03969 0.04114 0.04557 0.04932 0.05476 0.05553 0.05716 0.05863 0.05950 0.06150 0.06392 0.06566 0.07046 0.07400 0.08010 0.08057 0.08184 0.08686 0.08985 0.09434 0.09795 0.10077 0.10094 0.10515 0.10624 0.10953 0.11284 0.11547 0.11673 0.12246 0.12586 0.12888 0.13266 0.13359 0.13764 0.14099 0.14462 0.14766 0.15076 0.15130 0.15328 0.15407 0.16032 0.16183 0.16272 0.16524 0.16789 0.17027 0.17305 0.17745 0.18071 0.18110 0.18219 0.18369 0.18573 0.19046 0.19678 0.19748 0.20075 0.20356 0.20830 0.21000 0.21055 0.21322 0.21484 0.21642 0.21964 0.22164 0.22389 0.22676 0.22956 0.23340 0.23578 0.23836 0.23972 0.24081 0.24226 0.24340 0.24621 0.24761 0.24929 0.25172 0.25415 0.25744 0.26083 0.26425 0.26551 0.26722 0.26985 0.27102 0.27591 0.27848 0.28008 0.28625 0.28758 0.29225 0.29725 0.29908 0.30146 0.30417 0.30621 0.31272 0.31948 0.32722 0.33097 0.33265 0.33540 0.34028 0.34525 0.35334 0.36078 0.36545 0.37216 0.37783 0.38483 0.39589 0.42144 0.42395 0.42718 0.43285 0.43448 0.43719 0.45404 0.45765 0.46312 0.46665 0.47101 0.47764 0.48338 0.49274 0.50398 0.50709 0.51327 0.51953 0.52847 0.53312 0.53896 0.54072 0.54374 0.54512 0.54641 0.54863 0.55178 0.55334 0.56245 0.57176 0.57244 0.58075 0.58396 0.58958 0.59242 0.60591 0.60815 0.61048 0.61810 0.62408 0.62646 0.62810 0.63188 0.63497 0.63727 0.64359 0.64840 0.65379 0.65484 0.65776 0.66039 0.66636 0.66973 0.67803 0.68515 0.68972 0.69124 0.69380 0.70134 0.70690 0.70747 0.70883 0.71099 0.71569 0.72088 0.72565 0.72640 0.73030 0.73220 0.73748 0.73839 0.74754 0.75101 0.75445 0.76150 0.76304 0.76603 0.77539 0.77747 0.78348 0.78878 0.79699 0.80210 0.80623 0.81663 0.81926 0.82632 0.83575 0.84100 0.84625 0.85317 0.86125 0.86443 0.87717 0.88783 0.89502 0.90505 0.91345 0.92342 0.93464 0.93889 0.94288 0.95379 0.96410 0.96718 0.97503 0.98734 0.99599 0.99930 1.00411 1.00626 1.01776 1.03175 1.04046 1.04230 1.05352 1.07277 1.07680 1.08478 1.09029 1.09387 1.09961 1.10483 1.12545 1.14096 1.14596 1.14844 1.15821 1.16875 1.17577 1.18271 1.20870 1.22200 1.22395 1.24191 1.25634 1.27132 1.29130 1.30690 1.33651 1.35310 1.36453 1.38768 1.41230 1.41812 1.42325 1.43146 1.43692 1.44365 1.44993 1.45380 1.45810 1.45871 1.46790 1.46866 1.47458 1.48639 1.49209 1.49603 1.49848 1.50501 1.50584 1.51526 1.52278 1.53390 1.53957 1.54818 1.55538 1.55861 1.56123 1.57184 1.57460 1.57825 1.58506 1.59424 1.60677 1.61093 1.61425 1.61849 1.62218 1.62449 1.63119 1.64163 1.64987 1.65230 1.65998 1.66555 1.66852 1.67740 1.68792 1.70310 1.70950 1.71722 1.72973 1.73417 1.73653 1.73717 1.74190 1.74486 1.74913 1.75975 1.76817 1.77361 1.78391 1.79317 1.80291 1.81108 1.81786 1.81920 1.82967 1.83207 1.85760 1.86524 1.87526 1.87714 1.89336 1.89423 1.90502 1.90687 1.90971 1.92084 1.92571 1.93551 1.93819 1.94646 1.95447 1.96732 1.97163 1.97464 1.97988 1.98219 1.99691 2.00939 2.01819 2.03728 2.04344 2.06240 2.07558 2.08939 2.09219 2.10820 2.10936 2.12212 2.12818 2.13439 2.14675 2.16657 2.17302 2.18445 2.18599 2.19135 2.20007 2.20733 2.22132 2.22838 2.24646 2.26845 2.27628 2.28299 2.30229 2.31806 2.34756 2.36454 2.37572 2.38921 2.39097 2.40030 2.40549 2.41022 2.42346 2.43244 2.43579 2.46351 2.46945 2.47356 2.47804 2.49005 2.50153 2.51363 2.52309 2.52470 2.53483 2.53659 2.53811 2.54498 2.54961 2.55851 2.56264 2.56567 2.58489 2.58929 2.60487 2.61467 2.62319 2.63573 2.64032 2.64800 2.65681 2.66093 2.67004 2.68827 2.69204 2.69852 2.70151 2.71427 2.71650 2.72239 2.73109 2.73633 2.73979 2.74521 2.75162 2.75634 2.76412 2.77004 2.78042 2.79046 2.79626 2.80437 2.81775 2.83004 2.83958 2.85257 2.85578 2.86940 2.87885 2.88771 2.89097 2.89994 2.91063 2.91580 2.91716 2.93013 2.93608 2.95176 2.96856 2.98747 2.99477 3.00811 3.02070 3.03647 3.04233 3.05650 3.07147 3.07355 3.08845 3.11520 3.13097 3.14599 3.18206 3.18744 3.20215 3.20413 3.22403 3.25912 3.26537 3.29452 3.34017 3.37883 3.38842 3.40136 3.44884 3.46338 3.49731 3.50310 3.51944 3.53972 3.56443 3.57543 3.61707 3.62819 3.63098 3.67435 3.76406 3.77319 3.78826 3.78983 3.79090 3.79510 3.80409 3.82676 3.82723 3.83092 3.85695 3.86026 3.95457 4.02725 4.03610 4.05005 4.11656 4.20677 4.23898 4.28494 4.28774 4.30145 4.39046 4.40908 4.65100 4.68623 4.71893 4.81560 4.82684 23.48900 23.55654 23.76718 23.79915 23.82210 23.87167 23.88892 23.90785 23.92418 23.95425 23.95860 23.96169 23.96271 23.99122 24.00698 24.09877 24.11169 24.17495 24.18249 24.20845 25.11921 35.44550 1-A. 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.193010 -0.914317 0.696269 0.288941 0.268572 0.712932 -0.902256 -0.186873 -0.378590 -0.333061 -0.066673 -0.532188 0.028299 -0.581420 -0.595171 -0.583942 0.108528 -0.371615 -0.330521 -0.079413 -0.389062 0.087545 0.237623 0.232103 0.226813 0.258097 0.156888 0.175326 0.214904 0.199306 0.207479 0.162698 0.166938 0.160832 0.157830 0.153995 0.155606 0.157715 0.156292 0.158229 0.155780 0.156770 0.153939 0.178613 0.162904 0.165089 0.188059 0.361179 1.00000 -3.3971 -5.4377 4.1263 7.6247 -98.6022 -106.6281 -114.1852 2.9865 1.6419 -4.2174 7.8696 -0.1562 -7.7134 2.9865 1.6419 -4.2174 132.9248 -39.2807 24.9781 -38.5902 69.6224 -35.6010 -48.1117 -17.2848 18.3731 -2.5864 -12860.1269 -1720.7303 -1224.3667 64.0478 173.9672 -69.1536 -4.1644 36.9579 -21.3201 -2408.2808 -2413.1063 -478.2725 -36.2093 -11.9383 -0.8946 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON08 APULGAR 2024-12-25T00:00:00.000 0 Electronic spectrum terbinafine CONF42 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.7252975 RMSD=5.845e-09 PG=C01 [X(C21H26N1)] 0 1.6354915465 -0.7446714567 -0.5062386067 0 2.9773525009 -0.3331609797 0.0966172771 0 2.8726124122 0.8671791395 0.9960474742 0 2.6618211095 2.1779441192 0.4577324676 0 2.5293711123 3.278095333 1.3682550048 0 -5.2706729525 -2.9538320139 -1.2772613353 0 0.6608382653 -1.226892433 0.556639319 0 2.978578247 0.6949205297 2.3610819231 0 2.5809440523 2.4490380327 -0.9362457639 0 1.8316078263 -1.7605369541 -1.5888019962 0 2.6378954735 3.0477512201 2.7652416793 0 2.8679018577 1.7848823015 3.252114743 0 2.3016127976 4.582538812 0.8556918399 0 -6.1058868657 -1.7448624416 -0.7999347151 0 -5.853421206 -4.2570185078 -0.6877917573 0 -5.2927919264 -3.0240016224 -2.8212352153 0 -0.7286067334 -1.3423548885 0.026310773 0 2.3627278379 3.7267703788 -1.3998997146 0 2.2142366049 4.804575967 -0.4978885921 0 -3.8829898888 -2.7910816698 -0.8233699054 0 -1.40064102 -2.5029463735 -0.0069147799 0 -2.7411264172 -2.6395172085 -0.4525816231 0 3.6433066185 -0.1563616379 -0.747711172 0 3.3367167035 -1.2053094881 0.6415352144 0 1.0486657824 -2.1780141663 0.9230476274 0 0.7023167933 -0.490647565 1.3601616787 0 3.1448834774 -0.3001734572 2.7597395216 0 2.7131723114 1.6531406355 -1.6605078073 0 2.3116597372 -2.6358689794 -1.1533592741 0 2.4635178654 -1.3257908986 -2.3611888796 0 0.8625625627 -2.0289458344 -2.003656259 0 2.5398065972 3.8902537159 3.4418292694 0 2.9580693713 1.6143538408 4.3187855624 0 2.2010730063 5.4045820042 1.5567555522 0 -7.1404277036 -1.8565690671 -1.1376391123 0 -5.7100351572 -0.8102244646 -1.2061680424 0 -6.1057940897 -1.6748334277 0.2910303222 0 -5.2776604047 -5.1271065348 -1.0143427742 0 -5.8480644463 -4.2298916923 0.4050942103 0 -6.8869779707 -4.3821000158 -1.0237161201 0 -4.7098423012 -3.8748324411 -3.1835226221 0 -6.3240281627 -3.1402941729 -3.1674790573 0 -4.8830291052 -2.1108734042 -3.261221432 0 -1.2030236033 -0.4231465386 -0.3073862278 0 2.3111948232 3.9104152734 -2.4674026728 0 2.0408137516 5.8049237001 -0.8782370401 0 -0.9074801798 -3.4115808114 0.3346423548 0 1.2212990784 0.087616828 -0.9379208962 Gaussian 16 25-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C21H26N)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.6355,-.7447,-.5062;2.9774,-.3332,.0966;2.8726,.8672,.996;2.6618,2.1779,.4577;2.5294,3.2781,1.3683;-5.2707,-2.9538,-1.2773;.6608,-1.2269,.5566;2.9786,.6949,2.3611;2.5809,2.449,-.9362;1.8316,-1.7605,-1.5888;2.6379,3.0478,2.7652;2.8679,1.7849,3.2521;2.3016,4.5825,.8557;-6.1059,-1.7449,-.7999;-5.8534,-4.257,-.6878;-5.2928,-3.024,-2.8212;-.7286,-1.3424,.0263;2.3627,3.7268,-1.3999;2.2142,4.8046,-.4979;-3.883,-2.7911,-.8234;-1.4006,-2.5029,-.0069;-2.7411,-2.6395,-.4526;3.6433,-.1564,-.7477;3.3367,-1.2053,.6415;1.0487,-2.178,.923;.7023,-.4906,1.3602;3.1449,-.3002,2.7597;2.7132,1.6531,-1.6605;2.3117,-2.6359,-1.1534;2.4635,-1.3258,-2.3612;.8626,-2.0289,-2.0037;2.5398,3.8903,3.4418;2.9581,1.6144,4.3188;2.2011,5.4046,1.5568;-7.1404,-1.8566,-1.1376;-5.71,-.8102,-1.2062;-6.1058,-1.6748,.291;-5.2777,-5.1271,-1.0143;-5.8481,-4.2299,.4051;-6.887,-4.3821,-1.0237;-4.7098,-3.8748,-3.1835;-6.324,-3.1403,-3.1675;-4.883,-2.1109,-3.2612;-1.203,-.4231,-.3074;2.3112,3.9104,-2.4674;2.0408,5.8049,-.8782;-.9075,-3.4116,.3346;1.2213,.0876,-.9379; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point terbinafine CONF42 octanol Redundant internal coordinates found in file. (old form). 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1224 A 1092 A 1092 1562 1224 79 79 1609.6547314221 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0453972163 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.527536 0.000000 2.526934 1.503583 0.000000 3.244114 2.556485 1.432592 0.000000 4.527185 3.854727 2.463508 1.434199 0.000000 7.291774 8.762727 9.277993 9.605717 10.328425 0.000000 1.520591 2.525196 3.077363 3.950522 4.944194 6.444248 0.000000 3.478194 2.486916 1.379935 2.433605 2.803620 9.726309 3.510170 0.000000 3.358358 2.994090 2.514181 1.422395 2.449637 9.537043 4.407718 3.755983 0.000000 1.497460 2.488126 3.830147 4.515439 5.883781 7.208565 2.501679 4.790240 4.325258 0.000000 5.107824 4.320573 2.817807 2.466118 1.420003 10.719435 5.201851 2.411477 3.750028 6.536622 0.000000 4.694965 3.802006 2.435578 2.829406 2.427595 10.450218 4.605161 1.412163 4.250390 6.089202 1.372875 0.000000 5.538749 5.019654 3.761600 2.463777 1.419918 10.894305 6.044093 4.223512 2.800159 6.814034 2.472861 3.726984 0.000000 7.811247 9.235905 9.521647 9.687251 10.222467 1.545002 6.920777 9.923310 9.647197 7.976615 10.589304 10.459784 10.651909 0.000000 8.273654 9.695077 10.258478 10.734539 11.457595 1.544463 7.291492 10.574571 10.778286 8.130431 11.721159 11.317637 12.125374 2.527300 0.000000 7.652167 9.173319 9.817676 10.054240 10.883680 1.545726 7.077100 10.445207 9.772567 7.339776 11.444244 11.252016 11.360204 2.526455 2.527097 0.000000 2.495956 3.841556 4.334883 4.906489 5.810662 4.992647 1.491689 4.831653 5.123895 3.055841 6.173177 5.755024 6.706301 5.455258 5.938765 5.636332 0.000000 4.617499 4.370397 3.765343 2.437030 2.809228 10.144668 5.591355 4.869945 1.376660 5.516187 4.229088 5.066297 2.413248 10.100305 11.478375 10.305343 6.106264 0.000000 5.579351 5.228013 4.262440 2.830678 2.431449 10.808524 6.316936 5.064306 2.423879 6.666124 3.730139 4.858843 1.374451 10.592961 12.134070 11.092342 6.835194 1.413272 0.000000 5.894235 7.345206 7.895018 8.316670 9.097060 1.469071 4.999749 8.329109 8.321901 5.857007 9.460024 9.117212 9.769280 2.456908 2.459665 2.456269 3.573640 9.045649 9.745569 0.000000 3.543862 4.887281 5.533929 6.215322 7.124362 4.098076 2.489097 5.917037 6.421746 3.674367 7.403031 6.872205 8.040825 4.831450 4.834006 4.831225 1.341531 7.410312 8.167514 2.629007 0.000000 4.769497 6.190468 6.775656 7.295783 8.130912 2.679085 3.819345 7.193761 7.379144 4.793068 8.463645 8.047440 8.904992 3.498953 3.515397 3.502762 2.441762 8.214399 8.942718 1.210086 1.419215 0.000000 2.106119 1.089791 2.163862 2.804531 4.184932 9.357633 3.426731 3.291070 2.819976 2.561848 4.859838 4.513124 5.179597 9.877896 10.344410 9.611281 4.595576 4.140525 5.168709 7.974498 5.612187 6.856686 0.000000 2.103269 1.089367 2.153202 3.454804 4.613117 8.990343 2.677312 2.587659 4.051523 2.747369 4.804894 3.997019 5.883578 9.567221 9.774389 9.474536 4.113896 5.426004 6.219081 7.535568 4.954484 6.339891 1.767567 0.000000 2.107533 2.793976 3.550396 4.668315 5.670964 6.736267 1.090549 3.747834 5.216748 2.663958 5.764369 4.943554 6.876008 7.371832 7.386194 7.412789 2.158972 6.479917 7.220400 5.267547 2.639984 4.058062 3.689265 2.502115 0.000000 2.102093 2.607131 2.585818 3.431533 4.188271 6.978530 1.090608 2.754774 4.176659 3.403572 4.270946 3.667053 5.343169 7.251945 7.833094 7.735845 2.133566 5.306743 5.811854 5.575378 3.215692 4.445332 3.633772 2.822628 1.777142 0.000000 3.625252 2.668590 2.132476 3.416673 3.888328 9.703652 3.447164 1.084803 4.640743 4.771495 3.386099 2.160234 5.308237 10.016744 10.416889 10.476683 4.854040 5.842144 6.126721 8.272503 5.759199 7.101876 3.545605 2.311463 3.360633 2.821565 0.000000 2.871104 2.665084 2.774967 2.182887 3.442044 9.225663 4.174016 4.142682 1.084201 3.526399 4.640890 4.916824 3.883557 9.490143 10.452879 9.344432 4.864586 2.119120 3.395904 7.997579 6.077079 7.045238 2.229943 3.722761 4.911526 4.214714 4.851845 0.000000 2.110118 2.703341 4.148007 5.088323 6.432800 7.590008 2.763064 4.887764 5.096659 1.089159 6.911252 6.265832 7.492783 8.471947 8.337471 7.794879 3.508279 6.367619 7.469897 6.205374 3.887567 5.101152 2.843552 2.513740 2.473105 3.675561 4.632718 4.337513 0.000000 2.112858 2.700028 4.030820 4.501311 5.925273 7.977664 3.431203 5.162209 4.036531 1.088529 6.740814 6.430318 6.729257 8.720541 8.975736 7.953358 3.986237 5.144182 6.412131 6.692542 4.675471 5.697103 2.315767 3.129432 3.676180 4.200922 5.266883 3.070393 1.788356 0.000000 2.118735 3.429165 4.628830 5.195545 6.504823 6.244969 2.690557 5.563085 4.913709 1.087748 7.187979 6.796308 7.345643 7.077354 7.197239 6.288637 2.669081 5.978569 7.126807 4.949161 3.055118 3.970542 3.580015 3.714412 2.936401 3.702339 5.557660 4.135247 1.786405 1.784745 0.000000 6.155287 5.405471 3.902767 3.442634 2.162072 11.406793 6.167660 3.401572 4.609375 7.598699 1.084990 2.139212 2.687769 11.157738 12.404761 12.181236 7.051843 4.847724 4.057506 10.202180 8.264017 9.257030 5.928327 5.868686 6.737332 5.186714 4.288478 5.573919 7.984866 7.803074 8.216044 0.000000 5.531281 4.649719 3.406782 3.913199 3.414301 10.949715 5.244397 2.162957 5.334255 6.896259 2.137905 1.083973 4.608045 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2.721842 4.782718 3.567720 9.387370 9.241960 7.216955 6.914220 9.715871 8.787777 8.226989 8.270843 6.732036 10.571578 10.561237 10.432794 1.773572 0.000000 7.837624 9.183759 9.357920 9.578244 10.012891 2.189247 6.786642 9.613879 9.693913 8.157418 10.240929 10.063045 10.495620 1.093210 2.772988 3.488183 5.393956 10.185894 10.574878 2.725575 4.786753 3.578346 9.921175 9.460672 7.199926 6.992547 9.672603 9.625907 8.594381 8.977149 7.344997 10.753797 10.449650 10.987458 1.773299 1.773634 0.000000 8.200950 9.610483 10.315041 10.888808 11.716396 2.189132 7.276360 10.651524 10.916122 7.887046 11.990395 11.503410 12.458717 3.488768 1.093247 2.772749 6.008427 11.701082 12.451247 2.727378 4.788779 3.596899 10.215824 9.608846 7.243827 7.930646 10.415480 10.499652 7.988953 8.728679 6.948358 12.739036 11.904486 13.170363 3.765836 4.342720 3.782591 0.000000 8.305474 9.652339 10.118279 10.652759 11.290659 2.189070 7.169853 10.295110 10.837688 8.309675 11.425668 10.965906 12.011628 2.773795 1.093236 3.488796 5.889838 11.575128 12.142392 2.727786 4.788702 3.594157 10.392725 9.672859 7.214109 7.602736 10.092579 10.591107 8.458770 9.228679 7.461820 12.062956 11.270323 12.607062 3.111734 3.782769 2.570556 1.773459 0.000000 9.280687 10.721664 11.264279 11.679402 12.372055 2.171791 8.332010 11.600095 11.675343 9.121713 12.660257 12.307399 12.974094 2.759566 1.093952 2.759880 6.947528 12.306598 12.942319 3.405205 5.887699 4.533307 11.349887 10.834620 8.462997 8.855714 11.472354 11.357487 9.363817 9.927821 8.158002 13.313046 12.705304 13.602597 2.540772 3.765206 3.109357 1.773422 1.773135 0.000000 7.564986 9.077209 9.871631 10.209616 11.148510 2.190115 7.060071 10.523169 9.909448 7.057191 11.717475 11.439930 11.704823 3.488152 2.771734 1.093159 5.706725 10.535033 11.423118 2.725531 4.787872 3.586068 9.462309 9.300781 7.273481 7.835129 10.478419 9.379723 7.413372 7.657084 5.987577 12.519954 12.050422 12.503540 3.763877 3.781817 4.342948 2.568258 3.781506 3.108376 0.000000 8.727838 10.249390 10.861537 11.053113 11.838551 2.171923 8.143619 11.480956 10.747910 8.420828 12.401821 12.245821 12.256824 2.756825 2.759963 1.094010 6.688918 11.213413 11.964516 3.402273 5.885161 4.523122 10.682083 10.563273 8.486166 8.768676 11.526426 10.340163 8.881792 9.009078 7.364555 13.102638 12.837763 12.961892 2.536673 3.106920 3.762511 3.110997 3.765242 2.540613 1.773528 0.000000 7.207465 8.730461 9.335047 9.441893 10.267264 2.190193 6.789105 10.064176 9.050370 6.928641 10.931330 10.847921 10.647527 2.772594 3.488573 1.093296 5.353290 9.489130 10.287401 2.721375 4.782391 3.571508 9.101442 9.144166 7.259313 7.428217 10.196960 8.627419 7.515467 7.442994 5.882177 11.663743 11.524611 11.396468 3.109682 2.568827 3.782034 3.781780 4.343202 3.765729 1.774143 1.773407 0.000000 2.863580 4.200817 4.469305 4.721028 5.517040 4.887821 2.206021 5.084938 4.792006 3.555225 6.020036 5.841051 6.220298 5.101726 6.038997 5.459862 1.086908 5.579425 6.248443 3.613250 2.110664 2.701692 4.873600 4.703347 3.108638 2.532902 5.322281 4.634490 4.238491 4.298418 3.118104 6.831604 6.547333 7.001808 6.164153 4.612027 5.095290 6.263361 6.047755 6.963747 5.699480 6.464341 5.011587 0.000000 5.096329 5.002590 4.644563 3.417720 3.893546 10.296555 6.185502 5.839441 2.133736 5.758615 5.313331 6.127046 3.390398 10.276667 11.684817 10.297182 6.561295 1.084409 2.165158 9.272585 7.807876 8.513934 4.611999 6.073535 7.082239 6.050462 6.763661 2.430628 6.676867 5.239498 6.131036 5.913687 7.193240 4.294009 11.151661 9.392299 10.471373 11.890286 11.878104 12.468217 10.507991 11.170035 9.415037 5.982906 0.000000 6.572660 6.285183 5.346602 3.914773 3.416179 11.416342 7.308190 6.122477 3.399570 7.601636 4.607976 5.822767 2.137464 11.107391 12.790539 11.640745 7.718257 2.166675 1.084175 10.439625 9.034574 9.713739 6.174297 7.289200 8.243560 6.814413 7.192083 4.278004 8.449617 7.295541 8.001522 4.751624 6.738789 2.472882 11.960809 10.195263 11.121204 13.156286 12.828829 13.546294 12.024283 12.459058 10.783230 7.045368 2.487512 0.000000 3.779708 4.962383 5.747551 6.633088 7.591579 4.673887 2.698475 6.005935 6.937659 3.732049 7.758896 7.054671 8.629932 5.575719 5.120788 5.416709 2.099705 8.041079 8.828559 3.252640 1.088800 2.139641 5.698912 4.793227 2.386297 3.489267 5.655405 6.537672 3.630253 4.793918 3.242279 8.651889 7.488384 9.427693 6.590547 5.675005 5.480936 4.884799 5.008390 6.208175 5.200966 6.455807 5.516073 3.070877 8.474842 9.752306 0.000000 1.024992 2.081117 2.659847 2.896967 4.148331 7.177135 2.067791 3.786855 2.724876 2.052266 4.947985 4.811279 4.958674 7.554116 8.306027 7.460725 2.603209 3.841838 4.840378 5.861211 3.801626 4.834628 2.441685 2.939614 2.937021 2.425885 4.186078 2.280062 2.941543 2.359348 2.396731 5.948170 5.742844 5.954283 8.587096 6.994388 7.635630 8.332806 8.391691 9.259043 7.478113 8.504252 6.891582 2.556520 4.259222 5.776051 4.288998 0.000000 C21H26N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:-.8119,-1.3402,1.0569;-2.2305,-1.8807,.8869;-3.0432,-1.0934,-.1032;-3.5321,.2148,.216;-4.2668,.9334,-.7844;6.0466,.7594,-.2553;.0068,-1.4871,-.216;-3.3153,-1.645,-1.3385;-3.3313,.8403,1.4777;-.1398,-1.9798,2.2323;-4.5137,.3253,-2.0436;-4.057,-.9412,-2.3126;-4.7441,2.2388,-.4944;5.8898,2.0529,-1.0856;7.1406,-.1336,-.8806;6.4333,1.118,1.1977;1.2736,-.7018,-.1567;-3.8109,2.1063,1.7272;-4.5181,2.8176,.7316;4.7697,.0331,-.2475;2.4863,-1.2698,-.2376;3.7092,-.5497,-.2402;-2.6753,-1.8724,1.8817;-2.1162,-2.9166,.5697;.183,-2.5551,-.3487;-.6279,-1.1263,-1.0262;-2.947,-2.6389,-1.5693;-2.8143,.3182,2.2749;-.0948,-3.0539,2.0576;-.7245,-1.7645,3.1249;.8634,-1.5716,2.3331;-5.0745,.8792,-2.7892;-4.2543,-1.4051,-3.2722;-5.2963,2.7711,-1.2619;6.8359,2.602,-1.0928;5.1189,2.7008,-.6598;5.6167,1.8243,-2.1191;7.2697,-1.0554,-.3073;6.8882,-.4,-1.9104;8.0935,.4038,-.8881;6.5531,.2171,1.8053;7.3814,1.6638,1.2;5.6713,1.7499,1.6618;1.1769,.3781,-.0799;-3.6512,2.5605,2.6989;-4.8879,3.8148,.9424;2.5605,-2.3532,-.3166;-.884,-.3368,1.2533; 0.4770983 0.0933363 0.0898634 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. One-electron integral symmetry used in STVInt NBasis= 1092 RedAO= T EigKep= 1.10D-06 NBF= 1092 NBsUse= 1085 1.00D-06 EigRej= 9.99D-07 NBFU= 1085 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1209 1209 1209 1209 1209 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -870.732590339050 -870.757783752481 -0.025193413431 -870.783392554473 -0.025608801992 -870.783481981859 -0.000089427386 -870.783486890842 -0.000004908983 -870.783489682020 -0.000002791178 -870.783489741567 -0.000000059546 -870.783489754901 -0.000000013335 -870.783489756308 -0.000000001406 -870.783489756390 -0.000000000082 -870.783489756536 -0.000000000146 -870.783489757 11 8.662133266334e+02 -5.217068068355e+03 1.870465534986e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412559934 LenY= 1411060534 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. 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0.91141 0.91412 0.91897 0.92835 0.93475 0.94127 0.95081 0.95395 0.96263 0.96874 0.97333 0.98179 0.98396 0.98591 0.99396 0.99911 1.00047 1.00397 1.00758 1.01060 1.01683 1.02718 1.02886 1.03523 1.03872 1.04009 1.04432 1.04898 1.05406 1.06471 1.06883 1.07282 1.07684 1.08090 1.08815 1.08962 1.09560 1.09855 1.10751 1.10902 1.11283 1.12121 1.12438 1.13246 1.13501 1.13921 1.14207 1.14419 1.14962 1.15131 1.15660 1.15867 1.16603 1.17420 1.17596 1.18256 1.18274 1.18868 1.18958 1.19409 1.19704 1.20162 1.20937 1.21397 1.21731 1.22108 1.22251 1.22496 1.22829 1.23109 1.23268 1.23818 1.24600 1.24808 1.25166 1.25848 1.26397 1.26886 1.27040 1.27652 1.28113 1.28453 1.29314 1.29596 1.29635 1.30520 1.31097 1.31378 1.31807 1.32411 1.32551 1.32832 1.33581 1.34240 1.34518 1.34866 1.35119 1.35380 1.35901 1.36307 1.36585 1.36902 1.37329 1.38199 1.39083 1.39634 1.39711 1.39901 1.40883 1.40986 1.41361 1.42139 1.42585 1.42816 1.44128 1.44466 1.44601 1.45647 1.45794 1.46224 1.46439 1.46689 1.47264 1.47965 1.48280 1.48459 1.48736 1.49353 1.49956 1.50072 1.50740 1.51213 1.51656 1.51958 1.52318 1.52500 1.52948 1.53532 1.53967 1.54385 1.54687 1.55030 1.55968 1.56233 1.56802 1.57167 1.57902 1.58729 1.59468 1.60809 1.61297 1.61887 1.62206 1.62958 1.63727 1.63850 1.64005 1.65664 1.65906 1.66479 1.67536 1.68238 1.68873 1.70053 1.71092 1.71742 1.73080 1.73881 1.74325 1.75789 1.76877 1.77636 1.78048 1.78885 1.79284 1.80052 1.80436 1.81845 1.82638 1.83124 1.83662 1.84546 1.84975 1.85085 1.86527 1.87923 1.88639 1.89325 1.89558 1.90333 1.91683 1.92189 1.93061 1.93807 1.94400 1.95842 1.96520 1.96934 1.97460 1.98358 1.99211 2.00158 2.01067 2.01698 2.01976 2.02273 2.03690 2.03830 2.04857 2.05413 2.06727 2.07699 2.08453 2.09051 2.09552 2.10014 2.10577 2.11673 2.12387 2.12928 2.13441 2.14888 2.15343 2.15617 2.16428 2.17607 2.18150 2.20219 2.21566 2.23186 2.23753 2.25595 2.26959 2.28232 2.29402 2.30655 2.31223 2.31993 2.32857 2.34573 2.35218 2.36838 2.38646 2.39627 2.40162 2.40768 2.41187 2.42109 2.43569 2.44574 2.46112 2.47351 2.49416 2.50135 2.50842 2.52818 2.53221 2.54999 2.55302 2.57522 2.60775 2.61356 2.62621 2.63375 2.63744 2.64025 2.65261 2.65500 2.67741 2.68867 2.70036 2.70842 2.71197 2.72865 2.72960 2.74641 2.75659 2.75856 2.77155 2.77949 2.78431 2.78875 2.79773 2.80355 2.80606 2.80855 2.81724 2.82315 2.84109 2.84310 2.84862 2.84987 2.85729 2.86439 2.86707 2.87128 2.87863 2.88193 2.88684 2.89201 2.89496 2.89876 2.90760 2.91322 2.91825 2.92350 2.92945 2.93465 2.94707 2.94945 2.95064 2.95743 2.96214 2.96428 2.97265 2.97963 2.98904 2.99408 2.99648 3.00472 3.01517 3.01597 3.02300 3.03230 3.04407 3.04594 3.05427 3.05960 3.06388 3.07143 3.08142 3.08372 3.08735 3.10120 3.11122 3.11390 3.11704 3.12261 3.12788 3.13324 3.13695 3.14703 3.14991 3.15492 3.16202 3.17175 3.17422 3.17935 3.19216 3.19422 3.20090 3.21117 3.21613 3.22531 3.23136 3.23850 3.24089 3.24455 3.25969 3.26273 3.27240 3.27623 3.28064 3.28649 3.29026 3.29332 3.29372 3.29831 3.30783 3.31810 3.32539 3.32957 3.33359 3.34542 3.35337 3.35965 3.36967 3.37959 3.38535 3.38776 3.39266 3.39969 3.40392 3.42191 3.42856 3.43096 3.43790 3.45128 3.45553 3.45961 3.47393 3.49534 3.50593 3.50953 3.51499 3.52590 3.52835 3.53267 3.53520 3.54240 3.55628 3.56020 3.56500 3.57103 3.57870 3.58440 3.60417 3.61949 3.62536 3.64524 3.65487 3.66537 3.68613 3.69466 3.70015 3.70886 3.71053 3.71732 3.72467 3.73021 3.74096 3.75306 3.76777 3.77466 3.79080 3.79282 3.79905 3.80255 3.81822 3.82908 3.83353 3.83945 3.85052 3.85558 3.86870 3.87349 3.89018 3.89965 3.90788 3.91962 3.93963 3.95201 3.95842 3.96020 3.96599 3.97783 3.99539 4.00125 4.01878 4.04113 4.04784 4.07087 4.09715 4.10600 4.12431 4.12688 4.13345 4.14328 4.16628 4.18104 4.18721 4.19768 4.21182 4.21355 4.22229 4.23164 4.25010 4.25321 4.25790 4.26543 4.26821 4.28449 4.28920 4.29119 4.29592 4.30454 4.31869 4.32362 4.32672 4.32903 4.33514 4.34474 4.34944 4.34980 4.35909 4.36281 4.36776 4.38011 4.38114 4.39153 4.39529 4.40893 4.41393 4.42624 4.43141 4.44005 4.44966 4.46000 4.46771 4.47174 4.47584 4.48181 4.49542 4.50190 4.51153 4.51910 4.52822 4.54443 4.54760 4.55205 4.56045 4.56223 4.57578 4.58155 4.58435 4.58736 4.59187 4.59380 4.60799 4.61857 4.62909 4.64694 4.65340 4.66108 4.67481 4.69135 4.71040 4.71080 4.72034 4.73332 4.74369 4.74996 4.75676 4.75925 4.77624 4.79171 4.79503 4.80793 4.80957 4.83254 4.85613 4.86578 4.91509 4.94476 4.94953 4.96385 4.97838 4.98400 4.99081 5.00356 5.00976 5.02618 5.03066 5.06275 5.09413 5.18811 5.25648 5.28573 5.30686 5.39154 5.44445 5.45033 5.45222 5.47750 5.51096 5.62073 5.63944 5.69137 5.71979 5.77915 5.79584 5.79994 5.80169 5.80790 5.81585 5.82253 5.83187 5.85050 5.86237 5.87141 5.87511 5.89059 5.89511 5.90898 5.93609 5.99600 5.99712 6.03601 6.10962 6.13486 6.17407 6.21214 6.22546 6.42939 6.54169 6.59141 7.02683 7.04712 7.07461 7.09515 7.11949 7.13510 7.13881 7.14286 7.15754 7.17422 7.18776 7.20769 7.20954 7.23919 7.24638 7.25143 7.25550 7.26089 7.27384 7.27635 7.28679 7.30704 7.30845 7.31115 7.31855 7.32097 7.32442 7.33393 7.34713 7.37666 7.39791 7.40938 7.43133 7.43941 7.44844 7.45702 7.45990 7.48289 7.49066 7.49434 7.49982 7.51009 7.51797 7.54872 7.55692 7.56206 7.59070 7.59431 7.60605 7.62074 7.63411 7.64103 7.65656 7.67187 7.67606 7.70971 7.72823 7.78663 7.80279 7.82959 7.84703 7.85129 7.85986 7.87122 7.88806 7.89826 7.92161 7.92516 7.94442 7.95850 7.96096 7.97061 7.97599 7.99317 8.00547 8.01014 8.01566 8.02810 8.10186 8.13289 8.14173 8.17031 8.18913 8.20124 8.20267 8.21645 8.24808 8.28023 8.31734 8.35463 8.35635 8.39842 8.42966 8.43727 8.44870 8.46488 8.48053 8.53562 8.63143 8.67148 8.71169 8.71436 9.00861 9.30756 9.42558 10.48780 10.49836 11.11939 11.14353 11.18744 23.94453 24.03676 24.29358 24.36738 24.37718 24.38112 24.38523 24.41939 24.44594 24.71577 24.74317 24.83054 24.93834 25.09266 25.26174 25.41309 25.44651 25.67556 25.73479 25.79977 27.11408 35.84269 1-A. 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.591745 -0.162158 0.458581 -0.054104 0.568359 -0.559485 -0.236561 -0.211752 -0.374189 -0.141783 -0.156447 -0.271718 -0.215127 -0.409713 -0.445482 -0.402152 -0.334830 -0.238252 -0.354400 0.003282 0.072158 0.466308 0.198761 0.181348 0.182997 0.257085 0.154315 0.164909 0.194054 0.187252 0.204276 0.152292 0.156918 0.150187 0.156368 0.159459 0.159207 0.163394 0.160544 0.155436 0.160384 0.157067 0.159347 0.161948 0.153834 0.155851 0.179254 0.324722 1.00000 -3.4127 -5.4287 4.1239 7.6239 -98.1395 -106.6743 -114.1468 3.1780 1.4710 -4.3043 8.1807 -0.3541 -7.8266 3.1780 1.4710 -4.3043 130.2741 -39.3990 25.1614 -38.0328 68.2149 -34.4085 -47.1964 -17.5415 18.5275 -2.5157 -12833.0474 -1722.5176 -1226.3129 70.5431 166.9265 -66.2138 -5.4346 35.1543 -22.4976 -2409.5193 -2413.6083 -478.5513 -35.4427 -12.2033 -0.3556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON08 APULGAR 2024-12-25T00:00:00.000 0 Single Point terbinafine CONF42 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.7834898 RMSD=3.849e-09 Dipole=2.7130804,-1.0805941,-0.6844225 Quadrupole=5.5498407,0.2257882,-5.7756288,1.2005913,2.897452,3.246286 PG=C01 [X(C21H26N1)] 0 1.6354915465 -0.7446714567 -0.5062386067 0 2.9773525009 -0.3331609797 0.0966172771 0 2.8726124122 0.8671791395 0.9960474742 0 2.6618211095 2.1779441192 0.4577324676 0 2.5293711123 3.278095333 1.3682550048 0 -5.2706729525 -2.9538320139 -1.2772613353 0 0.6608382653 -1.226892433 0.556639319 0 2.978578247 0.6949205297 2.3610819231 0 2.5809440523 2.4490380327 -0.9362457639 0 1.8316078263 -1.7605369541 -1.5888019962 0 2.6378954735 3.0477512201 2.7652416793 0 2.8679018577 1.7848823015 3.252114743 0 2.3016127976 4.582538812 0.8556918399 0 -6.1058868657 -1.7448624416 -0.7999347151 0 -5.853421206 -4.2570185078 -0.6877917573 0 -5.2927919264 -3.0240016224 -2.8212352153 0 -0.7286067334 -1.3423548885 0.026310773 0 2.3627278379 3.7267703788 -1.3998997146 0 2.2142366049 4.804575967 -0.4978885921 0 -3.8829898888 -2.7910816698 -0.8233699054 0 -1.40064102 -2.5029463735 -0.0069147799 0 -2.7411264172 -2.6395172085 -0.4525816231 0 3.6433066185 -0.1563616379 -0.747711172 0 3.3367167035 -1.2053094881 0.6415352144 0 1.0486657824 -2.1780141663 0.9230476274 0 0.7023167933 -0.490647565 1.3601616787 0 3.1448834774 -0.3001734572 2.7597395216 0 2.7131723114 1.6531406355 -1.6605078073 0 2.3116597372 -2.6358689794 -1.1533592741 0 2.4635178654 -1.3257908986 -2.3611888796 0 0.8625625627 -2.0289458344 -2.003656259 0 2.5398065972 3.8902537159 3.4418292694 0 2.9580693713 1.6143538408 4.3187855624 0 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