Gaussian 16 GINC-CIBELES2-326 APULGAR Optimization terbinafine CONF24 water EM64L-G16RevC.01 8-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 79 79 634 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C21H25N)] C1[X(C21H25N)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 266.23139999999984 0 1 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;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/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3735,-1.4545,-.4324;-3.3528,-.0183,-.1643;-2.08,.6683,-.5966;-1.1958,1.3143,.317;-.001,1.9076,-.1814;3.8084,-.899,-.319;-2.426,-2.1846,.401;-1.7657,.6649,-1.9339;-1.4224,1.3697,1.7152;-4.7149,-1.9554,-.1892;.2858,1.8568,-1.5637;-.5858,1.2518,-2.4242;.902,2.5264,.7158;3.9253,-1.2254,-1.8117;4.8268,-1.7233,.4749;4.0636,.5965,-.0986;-1.0026,-1.9771,.0047;-.5286,1.9711,2.5593;.6483,2.5599,2.0579;2.4525,-1.2236,.1341;-.0253,-1.6997,.8715;1.3208,-1.4695,.477;-3.5798,.1821,.8904;-4.1772,.4246,-.7284;-2.5547,-1.9588,1.472;-2.653,-3.2491,.2829;-2.4389,.1897,-2.6363;-2.3131,.9277,2.1383;-5.4299,-1.4356,-.8273;-5.0454,-1.8305,.8524;-4.7688,-3.0173,-.4302;1.2019,2.3069,-1.9273;-.374,1.2179,-3.4849;1.8044,2.9737,.317;4.9265,-.9794,-2.1697;3.2064,-.652,-2.3983;3.7502,-2.2848,-2.0017;4.7674,-1.5068,1.5421;4.6659,-2.7929,.3359;5.8384,-1.4883,.139;5.075,.852,-.4202;3.3644,1.2053,-.6734;3.9655,.8667,.9534;-.7658,-2.0875,-1.0482;-.7287,1.9954,3.6225;1.346,3.0342,2.7355;-.2571,-1.5774,1.9256; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4539984/Gau-27539.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4539984/" chk=/home/apulgar/almacen/pesticidas/G2-G4/terbinafine/gaussian/water/CONF24/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF24 water 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 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 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 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 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 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 1.4612 1.4579 1.4524 1.5094 1.0973 1.0926 1.4262 1.3737 1.424 1.4175 1.4127 1.4154 1.5324 1.532 1.5329 1.466 1.4921 1.1021 1.0948 1.4061 1.0827 1.3686 1.0806 1.0902 1.0998 1.0902 1.3661 1.0835 1.0822 1.3662 1.0833 1.0914 1.0907 1.0905 1.0906 1.0905 1.0915 1.0916 1.0909 1.0906 1.3354 1.0849 1.4083 1.0822 1.082 1.2078 1.4215 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 7 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 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 10 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 47 112.2186 108.7454 109.38 113.9887 110.6625 107.0367 111.5075 107.6959 105.4361 123.0517 118.0715 118.8767 118.9912 123.3988 117.5875 119.8602 119.7063 120.4261 109.8415 109.5815 108.9279 109.8598 109.6054 109.0041 113.4898 112.1527 106.8859 109.9413 107.7177 106.2471 122.0324 119.3669 118.5985 121.4065 120.1346 118.4582 110.078 113.3911 110.1507 107.6447 107.6079 107.7639 120.1787 119.0178 120.8031 120.0416 119.5365 120.4217 120.9948 118.5942 120.4108 109.9653 111.2012 111.3702 108.041 108.0082 108.1331 111.3493 111.3233 109.9253 108.1446 107.9903 107.9819 109.8966 111.2221 111.4318 107.9332 108.0328 108.1993 123.6873 116.8614 119.432 120.6588 119.6782 119.663 119.6453 120.4123 119.9424 123.1322 119.8085 116.945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A82 A83 A84 A85 6 20 6 20 20 22 20 22 22 21 22 21 11 5 11 5 -1 -1 -2 -2 178.2442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.5218 179.2712 180.1696 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 7 7 7 10 10 10 2 2 2 10 10 10 2 2 2 7 7 7 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 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 7 7 7 7 7 7 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 17 25 26 17 25 26 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 68.4794 -58.1535 -172.5519 -170.3796 62.9875 -51.4109 -72.721 52.6206 168.6784 166.5035 -68.1548 47.9029 58.687 -61.9588 177.1898 -178.4464 60.9078 -59.9437 -117.1794 62.7506 9.0118 -171.0582 124.2272 -55.8428 178.4894 0.2578 -1.4401 -179.6717 -178.4754 0.9805 1.4576 -179.0865 0.4213 -178.5912 178.7556 -0.2569 178.2868 -1.4052 0.0321 -179.66 0.6347 -179.6045 179.64 -0.5991 0.2563 -179.8865 -178.7506 1.1066 -60.5636 179.8102 59.1297 60.2127 -59.4135 179.9061 179.3803 59.7541 -60.9264 179.7751 -59.4604 60.1438 59.1669 179.9314 -60.4644 -60.5815 60.1831 179.7873 -61.5682 57.892 178.7133 59.197 178.6572 -60.5214 179.3112 -61.2286 59.5928 -9.9945 176.3258 -130.927 55.3933 108.4352 -65.2445 133.1131 -48.4973 6.597 -175.0133 -108.7662 69.6234 -0.4044 179.4444 -179.8644 -0.0155 0.2019 -179.8678 179.8989 -0.1708 -0.6635 179.489 179.5799 -0.2676 -0.0228 179.904 -179.8774 0.0493 -178.2901 -2.299 3.3594 179.3505 -0.208 179.8649 179.8617 -0.0654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 656 A 634 A 992 656 1770.5524199325 47 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= 634 RedAO= T EigKep= 1.56D-06 NBF= 634 NBsUse= 628 1.00D-06 EigRej= 9.01D-07 NBFU= 628 Berny optimization. local minimum Step number 23 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00250 0.00335 0.00341 0.00360 0.00713 0.00855 0.01059 0.01350 0.01415 0.01668 0.01773 0.01860 0.02003 0.02024 0.02102 0.02131 0.02164 0.02202 0.02241 0.02248 0.02269 0.02301 0.02351 0.02398 0.02526 0.03427 0.03818 0.03936 0.04465 0.04759 0.04891 0.05199 0.05522 0.05524 0.05529 0.05667 0.05672 0.05688 0.05866 0.06391 0.06488 0.06751 0.07265 0.07560 0.08979 0.10057 0.10408 0.10693 0.13673 0.14281 0.15024 0.15255 0.15656 0.15926 0.15973 0.15996 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16006 0.16007 0.16012 0.16020 0.16025 0.16047 0.16082 0.16124 0.16263 0.16365 0.17384 0.18944 0.20326 0.22000 0.22028 0.22090 0.22617 0.23161 0.23655 0.24533 0.24926 0.27092 0.29004 0.29237 0.29553 0.31609 0.33117 0.33504 0.33665 0.33962 0.34272 0.34466 0.34630 0.34637 0.34649 0.34686 0.34731 0.34744 0.34761 0.34762 0.34789 0.34795 0.34817 0.35221 0.35461 0.35566 0.35607 0.35670 0.35732 0.35740 0.35774 0.35985 0.36157 0.36697 0.37341 0.37617 0.38290 0.40557 0.40788 0.42020 0.42357 0.42987 0.43749 0.45988 0.49003 0.49505 0.50706 0.52650 0.59241 1.00534 1.09227 -1.90950985e-10 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 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 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 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2.06528 2.06418 2.53395 2.05281 2.67312 2.04926 2.04886 2.28773 2.68659 2.05571 1.96639 1.88784 1.90169 2.00399 1.91946 1.85645 1.94124 1.88063 1.85350 2.14597 2.06157 2.07565 2.07462 2.15498 2.05291 2.09037 2.08670 2.10594 1.91466 1.91241 1.90898 1.91287 1.91325 1.90160 1.98835 1.94508 1.85623 1.92215 1.88405 1.86133 2.13095 2.07756 2.07464 2.11865 2.09048 2.07387 1.91770 1.96293 1.91837 1.88553 1.88985 1.88768 2.09968 2.07392 2.10959 2.09474 2.08670 2.10174 2.11221 2.06662 2.10430 1.91359 1.93526 1.93629 1.89228 1.89214 1.89318 1.93584 1.93620 1.91387 1.89316 1.89183 1.89182 1.91185 1.93698 1.93521 1.89410 1.89411 1.89058 2.16090 2.03342 2.08882 2.10633 2.08921 2.08763 2.08954 2.10106 2.09257 2.16497 2.08310 2.03287 3.10668 3.09263 3.13686 3.16749 1.16637 -1.03862 -3.03858 -3.01366 1.06453 -0.93542 -1.29206 0.89598 2.91794 2.89593 -1.19921 0.82275 1.02034 -1.08067 3.09832 -3.11977 1.06240 -1.04179 -1.91120 1.23212 0.28252 -2.85734 2.30730 -0.83255 3.11384 0.01261 -0.02950 -3.13073 -3.11630 0.01552 0.02695 -3.12441 0.01423 -3.10756 3.11782 -0.00397 3.10052 -0.02033 -0.00117 -3.12202 0.00457 -3.13365 3.12613 -0.01209 0.00581 3.13610 -3.11579 0.01450 -1.04653 -3.13543 1.04284 1.05418 -1.03471 -3.13963 3.13760 1.04870 -1.05622 3.14097 -1.03701 1.05208 1.04053 -3.13744 -1.04835 -1.04576 1.05945 -3.13464 -1.03525 1.05587 -3.12526 1.06656 -3.12551 -1.02346 -3.12319 -1.03208 1.06997 -0.62380 2.64267 -2.74736 0.51911 1.45270 -1.56402 2.40059 -0.75103 0.20044 -2.95118 -1.82534 1.30623 -0.00809 3.13119 -3.13993 -0.00065 0.00464 -3.13211 3.12569 -0.01107 -0.00805 3.13587 3.13009 -0.00917 -0.00240 3.13350 -3.13245 0.00345 -3.10430 -0.03728 0.04762 3.11464 -0.00286 -3.13879 3.13391 -0.00202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000182 0.000046 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.260825e-10 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 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 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 1.4835 1.4762 1.4685 1.5165 1.0978 1.0926 1.4332 1.3815 1.4365 1.4229 1.4184 1.4213 1.5442 1.5438 1.5456 1.4703 1.4986 1.1028 1.0959 1.4115 1.0848 1.3757 1.0814 1.092 1.1033 1.0918 1.3737 1.0848 1.0843 1.3734 1.0845 1.0939 1.0931 1.0931 1.0931 1.0932 1.0939 1.0941 1.0929 1.0923 1.3409 1.0863 1.4146 1.0844 1.0842 1.2106 1.4217 1.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 7 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 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 10 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 47 112.6656 108.1655 108.9586 114.8195 109.9769 106.3667 111.2252 107.7525 106.1975 122.9551 118.1192 118.9257 118.8668 123.4715 117.6232 119.7692 119.5593 120.6617 109.7019 109.5731 109.3765 109.5989 109.6209 108.9534 113.9243 111.4447 106.3544 110.1313 107.9478 106.6463 122.0943 119.0354 118.868 121.3897 119.776 118.8238 109.8765 112.4672 109.9144 108.0327 108.2801 108.156 120.3026 118.8266 120.8706 120.02 119.559 120.4209 121.0208 118.4088 120.5673 109.6411 110.8824 110.9414 108.4193 108.4113 108.4709 110.9153 110.9358 109.6566 108.4699 108.3939 108.393 109.5408 110.9806 110.8798 108.5237 108.5242 108.322 123.8105 116.5064 119.6806 120.684 119.7031 119.6123 119.722 120.3816 119.8957 124.0446 119.3526 116.4744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A82 A83 A84 6 20 6 20 22 20 22 21 22 11 5 11 -1 -1 -2 177.999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.1958 179.7293 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 7 7 7 10 10 10 2 2 2 10 10 10 2 2 2 7 7 7 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 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 7 7 7 7 7 7 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 17 25 26 17 25 26 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 66.8285 -59.5084 -174.0971 -172.6696 60.9936 -53.5952 -74.031 51.3346 167.1844 165.9234 -68.7111 47.1387 58.4585 -61.9203 177.5181 -178.7527 60.8685 -59.6931 -109.5043 70.5947 16.187 -163.714 132.1984 -47.7025 178.4083 0.7209 -1.6915 -179.3789 -178.5499 0.8898 1.5451 -179.0152 0.8159 -178.0493 178.6387 -0.2265 177.6465 -1.1654 -0.0678 -178.8797 0.2619 -179.5445 179.1143 -0.692 0.3326 179.685 -178.5223 0.8302 -59.9614 -179.6465 59.7509 60.4006 -59.2845 -179.8871 179.7717 60.0866 -60.516 179.9648 -59.4155 60.2805 59.6184 -179.7619 -60.0659 -59.9171 60.7026 -179.6013 -59.3143 60.4975 -179.0634 61.1105 -179.0777 -58.6387 -178.9452 -59.1334 61.3057 -35.7393 151.4139 -157.4105 29.7426 83.2357 -89.6112 137.5429 -43.0315 11.4838 -169.0906 -104.5847 74.841 -0.4637 179.4037 -179.9043 -0.0369 0.2662 -179.4568 179.0891 -0.634 -0.4618 179.6719 179.3405 -0.5258 -0.1381 179.5362 -179.4766 0.1977 -177.8642 -2.136 2.7274 178.4556 -0.163 -179.839 179.5603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0520712114 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;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/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3735,-1.4545,-.4324;-3.3528,-.0183,-.1644;-2.08,.6683,-.5966;-1.1958,1.3143,.317;-.0011,1.9076,-.1814;3.8084,-.8989,-.319;-2.426,-2.1846,.401;-1.7658,.6649,-1.9339;-1.4224,1.3697,1.7152;-4.7149,-1.9554,-.1892;.2858,1.8568,-1.5637;-.5858,1.2518,-2.4242;.902,2.5264,.7158;3.9252,-1.2254,-1.8117;4.8268,-1.7233,.4749;4.0636,.5964,-.0986;-1.0026,-1.9771,.0047;-.5286,1.9711,2.5593;.6484,2.5599,2.0579;2.4525,-1.2236,.1341;-.0253,-1.6997,.8715;1.3208,-1.4695,.4771;-3.5798,.1821,.8904;-4.1772,.4246,-.7284;-2.5547,-1.9588,1.472;-2.653,-3.2491,.2829;-2.4389,.1897,-2.6363;-2.3131,.9277,2.1383;-5.43,-1.4356,-.8273;-5.0454,-1.8306,.8524;-4.7688,-3.0173,-.4302;1.2019,2.3069,-1.9273;-.3739,1.2179,-3.4849;1.8044,2.9737,.317;4.9265,-.9794,-2.1697;3.2064,-.652,-2.3983;3.7502,-2.2848,-2.0016;4.7674,-1.5068,1.5421;4.6659,-2.7929,.3359;5.8384,-1.4883,.139;5.075,.852,-.4202;3.3644,1.2053,-.6734;3.9655,.8667,.9534;-.7658,-2.0875,-1.0482;-.7287,1.9955,3.6225;1.346,3.0342,2.7355;-.2571,-1.5774,1.9256; 0.000000 1.461181 0.000000 2.491291 1.509369 0.000000 3.601455 2.580729 1.426159 0.000000 4.768662 3.865658 2.455666 1.423996 0.000000 7.204259 7.216781 6.099741 5.508595 4.733624 0.000000 1.457850 2.423096 3.042041 3.709798 4.792205 6.406174 0.000000 3.054700 2.473172 1.373685 2.411045 2.780222 6.010352 3.742596 0.000000 4.049060 3.030734 2.503739 1.417468 2.430329 6.053579 3.920068 3.732299 0.000000 1.452366 2.368204 3.740655 4.830252 6.094502 8.589505 2.374846 4.313626 5.052036 0.000000 5.063145 4.325922 2.818685 2.454924 1.412699 4.642394 5.248511 2.401378 3.729131 6.436573 0.000000 4.366084 3.791591 2.431700 2.808963 2.408769 5.325996 4.814220 1.406114 4.224701 5.686025 1.366081 0.000000 5.953661 5.035194 3.750651 2.455370 1.415428 4.609912 5.776508 4.195594 2.781986 7.242580 2.454471 3.701076 0.000000 7.431496 7.559153 6.412954 6.099709 5.281018 1.532447 6.793734 5.997961 6.911642 8.821454 4.775641 5.182760 5.441031 0.000000 8.254745 8.379829 7.387307 6.747105 6.076344 1.531965 7.267859 7.413980 7.082218 9.567619 6.131333 6.822879 5.789866 2.507786 0.000000 7.722002 7.442157 6.164244 5.324432 4.271719 1.532948 7.078094 6.111849 5.829626 9.142383 4.243457 5.239758 3.792666 2.504586 2.508478 0.000000 2.466918 3.064201 2.919082 3.311859 4.016040 4.940900 1.492085 3.364647 3.781952 3.717480 4.338080 4.061919 4.941152 5.305454 5.853804 5.683349 0.000000 5.364564 4.399085 3.750198 2.429875 2.791714 5.943979 5.052508 4.839967 1.368642 6.363686 4.204233 5.035459 2.398585 7.011396 6.831805 5.481111 4.726410 0.000000 6.204225 5.253046 4.250716 2.825416 2.421087 5.253460 5.891250 5.035195 2.412912 7.362172 3.707009 4.829437 1.366226 6.327725 6.189592 4.491072 5.246485 1.408286 0.000000 5.858053 5.936615 4.965608 4.447982 3.990464 1.465974 4.979426 5.063243 4.923443 7.211926 4.131090 4.680115 4.099459 2.440270 2.450128 2.441841 3.538641 4.997489 4.612060 0.000000 3.601520 3.869420 3.461898 3.280472 3.757824 4.093325 2.493999 4.060824 3.476323 4.814881 4.321498 4.459440 4.329421 4.799062 4.868326 4.788785 1.335415 4.071425 4.472713 2.628649 0.000000 4.781661 4.935611 4.158005 3.756137 3.685863 2.673418 3.815228 4.460398 4.137569 6.091810 4.037361 4.411103 4.024927 3.475768 3.515152 3.481756 2.424648 4.426492 4.380339 1.207806 1.421457 0.000000 2.114426 1.097349 2.167222 2.700738 4.114988 7.564124 2.678008 3.391197 2.597058 2.650067 4.875452 4.592883 5.060849 8.099850 8.629810 7.718252 3.476880 3.910926 4.989376 6.239901 4.021914 5.187919 0.000000 2.065057 1.092648 2.115343 3.282243 4.465229 8.104818 3.339136 2.706590 3.801698 2.498855 4.760986 4.056799 5.683399 8.339348 9.334479 8.266609 4.047692 5.149064 5.967299 6.885694 4.930541 5.938736 1.742504 0.000000 2.133450 2.660911 3.377375 3.727489 4.919769 6.694806 1.102090 4.371106 3.524245 2.725066 5.643009 5.418978 5.712978 7.301444 7.452319 7.266311 2.136024 4.553199 5.569718 5.234804 2.612663 4.031059 2.443884 3.626986 0.000000 2.061847 3.335831 4.055603 4.790520 5.817171 6.901834 1.094831 4.584798 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0.4112465 0.1970219 0.1759468 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= 655 655 655 655 655 MxSgAt= 47 MxSgA2= 47. 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= 634 RedAO= T EigKep= 1.01D-06 NBF= 634 NBsUse= 629 1.00D-06 EigRej= 5.66D-07 NBFU= 629 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= 655 655 655 655 655 MxSgAt= 47 MxSgA2= 47. 1 2.72300936e-01 1.34871479e-01 -1.99665876e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 -0.001624047 -0.002532479 -0.004207086 -0.002939800 0.008977938 0.000624982 -0.001371989 0.000910439 0.001218414 -0.004226389 -0.000975682 0.002075299 0.004608421 0.002103041 -0.001884881 -0.002950104 -0.000661978 0.001001859 0.004502405 -0.006211563 0.003181379 -0.001863234 -0.000639111 -0.005044283 -0.004753817 -0.002403313 0.001491506 -0.008354127 -0.004206070 -0.001900275 0.004175277 0.002614847 -0.000994242 -0.000406702 -0.001132701 -0.004925333 0.003871933 0.002077451 -0.002493022 0.000914276 -0.000937253 -0.005728115 0.004231702 -0.002764510 0.002764643 0.001196433 0.006183742 0.000300163 -0.000123749 -0.002836969 -0.001050103 0.000368004 0.000826641 0.005019607 0.002457843 0.001892235 0.004187825 0.000813532 -0.000018853 0.000039329 0.005100329 0.000865644 0.001746731 -0.003107887 -0.001163501 0.001771048 0.000483045 -0.000879868 0.000824980 -0.000440831 0.000079066 -0.000812016 -0.000783182 0.001240014 0.000941820 -0.000421714 -0.000994137 -0.000306967 -0.000903053 -0.000613807 -0.000346204 -0.000625730 -0.000620197 -0.000266357 -0.000914158 0.001071338 -0.000816098 0.000395888 0.000899228 0.002896349 0.000260179 -0.001596532 -0.000028521 0.001015057 0.000299675 0.000007589 0.000281448 -0.000108548 -0.001566158 0.000843176 0.000023886 -0.000669316 0.001898482 0.000571175 -0.000229110 -0.001343345 0.001112835 -0.000471852 -0.000439206 -0.001926792 0.000279749 -0.000615866 0.000736176 0.001728799 -0.000793703 -0.001745113 -0.000522648 0.001633465 0.000717623 -0.000861397 0.001897069 -0.000108799 -0.000676438 -0.001349469 0.000260104 -0.000550156 -0.000495036 -0.000078586 0.001645926 -0.000607565 0.000647661 -0.001022705 -0.000169418 -0.000014570 0.001652715 0.001041559 0.000609490 0.001060680 -0.000365404 0.000450688 0.000911890 0.008977938 0.002326265 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -870.250270249831 -870.250799486410 -0.000529236579 -870.250802977325 -0.000003490914 -870.250803685719 -0.000000708395 -870.250803898752 -0.000000213033 -870.250803906332 -0.000000007580 -870.250803908508 -0.000000002176 -870.250803908640 -0.000000000132 -870.250803908642 -0.000000000001 -870.250803908689 -0.000000000048 -870.250803909 10 8.661269598957e+02 -5.538758619280e+03 2.042632778749e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245848878 LenY= 4245417886 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) PT245644.400S Fri Dec 9 00:19:37 2022 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 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 0.028176 -0.826743 0.705405 0.816015 0.556593 0.484611 -0.629327 -0.371139 -0.572075 -0.275372 -0.304179 -0.418417 -0.183430 -0.698278 -0.581589 -0.483289 -0.207847 -0.566168 -0.413984 0.161454 -0.119844 -0.028383 0.152883 0.182800 0.155412 0.183600 0.152757 0.157283 0.149585 0.134021 0.146660 0.153525 0.160145 0.155711 0.157031 0.153263 0.158709 0.157283 0.158141 0.157414 0.155638 0.141569 0.155218 0.161980 0.159195 0.159462 0.168527 -0.00000 -14.31040 -10.20264 -10.19201 -10.19087 -10.18676 -10.18494 -10.18368 -10.18296 -10.17810 -10.17628 -10.17411 -10.17395 -10.17370 -10.17306 -10.17303 -10.17270 -10.17137 -10.16627 -10.16402 -10.15503 -10.15502 -10.15406 -0.92256 -0.87683 -0.83067 -0.82525 -0.80506 -0.78443 -0.74402 -0.74255 -0.73279 -0.69276 -0.68663 -0.68372 -0.68325 -0.62694 -0.61699 -0.61487 -0.59486 -0.57471 -0.56147 -0.51682 -0.51088 -0.50054 -0.49433 -0.47354 -0.46978 -0.46408 -0.45210 -0.44404 -0.43786 -0.43749 -0.42836 -0.42369 -0.41634 -0.40140 -0.39869 -0.39071 -0.38874 -0.38724 -0.38093 -0.37198 -0.36813 -0.36408 -0.36227 -0.36001 -0.35160 -0.34178 -0.33824 -0.33677 -0.33133 -0.32487 -0.31811 -0.28893 -0.26594 -0.25129 -0.23114 -0.22521 -0.21855 -0.05293 -0.02381 -0.02167 0.00441 0.00966 0.01419 0.01595 0.02193 0.02827 0.03226 0.03412 0.03685 0.04204 0.04477 0.04980 0.05163 0.05404 0.05693 0.05768 0.06385 0.06569 0.07081 0.07352 0.07671 0.07998 0.08131 0.08297 0.08552 0.09174 0.09542 0.09708 0.10251 0.10283 0.10815 0.11385 0.11547 0.11735 0.12052 0.12436 0.12848 0.13091 0.13147 0.13538 0.14072 0.14365 0.14691 0.14935 0.15569 0.15673 0.16047 0.16277 0.16670 0.17102 0.17225 0.17561 0.17840 0.18031 0.18253 0.18810 0.18988 0.19495 0.19678 0.19698 0.20179 0.20438 0.20605 0.21026 0.21275 0.21510 0.21636 0.21747 0.21942 0.22198 0.22310 0.22451 0.22566 0.22923 0.23257 0.23867 0.24106 0.24376 0.24407 0.24575 0.24656 0.24938 0.25036 0.25308 0.25687 0.25907 0.25997 0.26337 0.26592 0.26984 0.27148 0.27231 0.27495 0.27994 0.28433 0.28502 0.28666 0.28856 0.29211 0.29314 0.29583 0.29774 0.30192 0.30362 0.30734 0.30943 0.31422 0.31798 0.32100 0.32242 0.32671 0.33077 0.33288 0.33669 0.34002 0.34628 0.34776 0.35578 0.35849 0.36463 0.36820 0.37242 0.38223 0.38444 0.38872 0.40563 0.40645 0.41294 0.42565 0.44287 0.44706 0.45647 0.46731 0.47383 0.47914 0.48414 0.48805 0.50106 0.50682 0.50897 0.51315 0.52180 0.52921 0.53937 0.54604 0.54750 0.55478 0.55986 0.56297 0.56659 0.57626 0.57819 0.58385 0.58666 0.58930 0.59773 0.60067 0.60408 0.60943 0.61435 0.62037 0.63053 0.63648 0.63968 0.64922 0.65162 0.65937 0.66436 0.66583 0.67138 0.67878 0.67936 0.68692 0.69246 0.69387 0.69739 0.70323 0.70470 0.70720 0.71036 0.71409 0.71804 0.72108 0.72625 0.72655 0.72808 0.73041 0.73776 0.74186 0.74389 0.74801 0.75491 0.76190 0.76328 0.76938 0.77560 0.77683 0.77762 0.78290 0.78583 0.78804 0.79623 0.80070 0.80269 0.81229 0.82567 0.83033 0.83248 0.83535 0.84759 0.85538 0.85807 0.85911 0.86669 0.87142 0.87802 0.89078 0.89483 0.89967 0.90886 0.91718 0.93076 0.93180 0.93991 0.95013 0.96916 0.97447 0.98309 0.99233 0.99445 0.99875 1.00319 1.01021 1.02177 1.02726 1.04255 1.05065 1.06378 1.06616 1.07523 1.07949 1.09083 1.09948 1.10748 1.11340 1.12078 1.12584 1.13748 1.14932 1.15536 1.16478 1.17241 1.17965 1.18918 1.19825 1.20163 1.20901 1.24152 1.25733 1.26728 1.28105 1.29262 1.29582 1.31213 1.32728 1.34657 1.36162 1.38138 1.38490 1.42069 1.43404 1.44598 1.45460 1.45651 1.46403 1.46845 1.47587 1.48154 1.48728 1.49657 1.49926 1.50404 1.50890 1.51585 1.51976 1.53051 1.54153 1.54527 1.55411 1.55526 1.56239 1.56594 1.57206 1.58090 1.58812 1.59328 1.59931 1.60846 1.61109 1.61520 1.62573 1.63059 1.63605 1.64165 1.64768 1.65628 1.66265 1.66568 1.66848 1.67467 1.68370 1.69075 1.69618 1.70414 1.71116 1.72668 1.74087 1.74662 1.74802 1.75267 1.75752 1.76157 1.76877 1.77192 1.77908 1.78297 1.78628 1.79815 1.80871 1.81646 1.82791 1.83657 1.84025 1.84615 1.86129 1.86759 1.87488 1.89772 1.90379 1.91639 1.92247 1.93023 1.93963 1.94121 1.94846 1.95260 1.96176 1.96448 1.97600 1.97756 1.98514 1.99344 1.99854 2.00012 2.00726 2.01179 2.02312 2.03163 2.04294 2.06109 2.07074 2.09034 2.10666 2.11858 2.12307 2.12491 2.12699 2.14069 2.15502 2.16485 2.17595 2.18500 2.19687 2.20736 2.21417 2.21544 2.22464 2.23691 2.25259 2.25515 2.28013 2.28448 2.30919 2.31751 2.33816 2.36792 2.37918 2.39943 2.41511 2.41891 2.43073 2.43696 2.43859 2.44917 2.45462 2.46309 2.48116 2.49272 2.50102 2.50587 2.50637 2.52762 2.52936 2.53952 2.54504 2.55066 2.55607 2.55930 2.56184 2.57149 2.57675 2.58748 2.59193 2.62025 2.62535 2.63338 2.64918 2.65219 2.65639 2.66445 2.67574 2.68778 2.70302 2.71542 2.72437 2.73068 2.73630 2.74241 2.74951 2.75646 2.75949 2.76979 2.77346 2.77402 2.77971 2.78645 2.79111 2.80443 2.80953 2.83399 2.83671 2.84012 2.86120 2.86232 2.86857 2.87705 2.88464 2.90650 2.91135 2.91957 2.92473 2.93372 2.93491 2.94419 2.95081 2.95956 2.96842 2.97926 2.99042 3.00478 3.01980 3.03970 3.05122 3.06030 3.07507 3.09445 3.10596 3.11076 3.13542 3.14063 3.15056 3.16581 3.20447 3.20931 3.22223 3.23001 3.24984 3.28167 3.29005 3.33492 3.37203 3.40249 3.42887 3.43194 3.49918 3.51776 3.54882 3.56181 3.56837 3.58742 3.60903 3.64292 3.65174 3.68670 3.71956 3.73224 3.77690 3.78443 3.80217 3.81368 3.82030 3.83050 3.83591 3.83872 3.84289 3.85229 3.87340 3.87629 4.01031 4.04536 4.05496 4.07350 4.13938 4.20582 4.22296 4.29040 4.29611 4.29919 4.35188 4.40663 4.46123 4.83093 4.84223 4.85486 4.87326 23.53759 23.60375 23.80687 23.83968 23.85511 23.88001 23.94889 23.95324 23.96784 23.97384 23.97995 23.98522 24.00201 24.01280 24.02532 24.11915 24.13600 24.19434 24.20291 24.24131 25.13493 35.54305 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 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 0.008825 -0.798442 0.739181 0.852519 0.455082 0.413875 -0.632937 -0.344605 -0.670143 -0.272816 -0.257980 -0.427176 -0.206004 -0.650509 -0.642499 -0.418401 -0.206215 -0.543990 -0.384979 0.133028 -0.130729 0.015560 0.154099 0.182546 0.157005 0.186191 0.155697 0.156665 0.150405 0.136202 0.149517 0.157167 0.163002 0.156707 0.157603 0.153695 0.159937 0.155819 0.159506 0.158351 0.156492 0.152112 0.152529 0.163660 0.161269 0.162135 0.171046 -0.00000 2.27021207e-01 1.75309955e-01 -2.84327173e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5770 0.4456 -0.7227 1.0265 -112.0759 -139.5008 -125.8456 -8.3842 -7.2081 -0.8712 13.7315 -13.6934 -0.0381 -8.3842 -7.2081 -0.8712 5.8668 -22.5636 1.8119 -8.2065 -12.2489 0.5505 7.4418 11.9534 -9.0951 7.6166 -5675.7953 -2398.5811 -1364.3635 -57.0134 -51.0602 -119.3451 -14.1737 -10.8491 -35.1244 -1385.1925 -1273.1059 -634.7937 10.1794 -18.4138 -25.5238 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -870.2508039 4.712E-9 2.065E-6 10.0625344,-9.9274222,-0.1351122,7.3099201,-4.0427277,-1.496318 C01 [X(C21H25N1)] -0.2256417 0.1125423 0.3154904 0.000002254 -0.000001260 0.000001010 -0.000001166 -0.000000765 0.000001638 -0.000000163 0.000000973 0.000002982 -0.000000945 -0.000001118 0.000001590 -0.000000605 0.000000467 0.000001377 -0.000000819 0.000000954 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0.000004149 0.000002839 -0.000000734 -0.000000148 0.000003382 -0.000000785 0.000004219 -0.000002933 -0.000000296 0.000004276 -0.000002289 0.000000250 0.000003793 -0.000004416 0.000001005 -0.000001111 -0.000002751 0.000001079 0.000000562 -0.000004589 0.000000123 0.000000979 -0.000003014 -0.000001001 0.000002602 -0.000000196 -0.000000500 0.000002638 0.000000509 -0.000000353 0.000000172 0.000000268 0.000000332 0.000000825 -0.000001608 0.000001032 -0.000004979 0.000002387 -0.000000100 -0.000003328 0.000003253 0.000001015 -0.000002426 -0.000001939 266.23139999999984 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;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/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4192,-1.4068,-.4673;-3.4161,.0517,-.1959;-2.1442,.7717,-.6004;-1.2091,1.2963,.3506;-.0144,1.9329,-.1302;3.8452,-.9253,-.3417;-2.444,-2.1418,.3619;-1.8842,.9263,-1.9484;-1.3739,1.1806,1.7591;-4.7661,-1.9213,-.1887;.2101,2.0466,-1.5261;-.7117,1.5559,-2.4186;.9429,2.4211,.8001;4.1966,-1.6888,-1.6371;4.8419,-1.3066,.7738;3.916,.5965,-.6023;-1.0194,-1.9505,-.0621;-.4251,1.6584,2.6332;.747,2.2879,2.1529;2.4794,-1.2754,.0756;-.0057,-1.7564,.794;1.3403,-1.531,.3958;-3.6598,.2375,.8582;-4.2381,.475,-.778;-2.5579,-1.8967,1.431;-2.688,-3.2049,.2559;-2.5987,.5442,-2.6697;-2.2515,.6912,2.1587;-5.4979,-1.4024,-.8112;-5.0588,-1.787,.8665;-4.8125,-2.987,-.4216;1.1209,2.5235,-1.8722;-.5445,1.6466,-3.4861;1.8404,2.8939,.4166;5.2108,-1.4284,-1.9538;3.5055,-1.428,-2.4428;4.1514,-2.7694,-1.4782;4.6113,-.7759,1.7013;4.8127,-2.381,.9732;5.8574,-1.0399,.4669;4.9242,.8648,-.9318;3.2063,.8941,-1.3783;3.6868,1.1581,.3062;-.8226,-1.9844,-1.1299;-.5745,1.5478,3.7016;1.4877,2.6575,2.8532;-.2122,-1.6981,1.8605; Gaussian 16 GINC-CIBELES2-326 APULGAR Optimization terbinafine CONF24 water EM64L-G16RevC.01 135 C1[X(C21H25N)] 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 0 266.23139999999984 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;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/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4192,-1.4068,-.4673;-3.4161,.0517,-.1959;-2.1442,.7717,-.6004;-1.2091,1.2963,.3506;-.0144,1.9329,-.1302;3.8452,-.9253,-.3417;-2.444,-2.1418,.3619;-1.8842,.9263,-1.9484;-1.3739,1.1806,1.7591;-4.7661,-1.9213,-.1887;.2101,2.0466,-1.5261;-.7117,1.5559,-2.4186;.9429,2.4211,.8001;4.1966,-1.6888,-1.6371;4.8419,-1.3066,.7738;3.916,.5965,-.6023;-1.0194,-1.9505,-.0621;-.4251,1.6584,2.6332;.747,2.2879,2.1529;2.4794,-1.2754,.0756;-.0057,-1.7564,.794;1.3403,-1.531,.3958;-3.6598,.2375,.8582;-4.2381,.475,-.778;-2.5579,-1.8967,1.431;-2.688,-3.2049,.2559;-2.5987,.5442,-2.6697;-2.2515,.6912,2.1587;-5.4979,-1.4024,-.8112;-5.0588,-1.787,.8665;-4.8125,-2.987,-.4216;1.1209,2.5235,-1.8722;-.5445,1.6466,-3.4861;1.8404,2.8939,.4166;5.2108,-1.4284,-1.9538;3.5055,-1.428,-2.4428;4.1514,-2.7694,-1.4782;4.6113,-.7759,1.7013;4.8127,-2.381,.9732;5.8574,-1.0399,.4669;4.9242,.8648,-.9318;3.2063,.8941,-1.3783;3.6868,1.1581,.3062;-.8226,-1.9844,-1.1299;-.5746,1.5478,3.7016;1.4877,2.6575,2.8532;-.2122,-1.6981,1.8605; Optimization terbinafine CONF24 water 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G2-G4/terbinafine/gaussian/water/CONF24/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 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 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 1.4835 1.4762 1.4685 1.5165 1.0978 1.0926 1.4332 1.3815 1.4365 1.4229 1.4184 1.4213 1.5442 1.5438 1.5456 1.4703 1.4986 1.1028 1.0959 1.4115 1.0848 1.3757 1.0814 1.092 1.1033 1.0918 1.3737 1.0848 1.0843 1.3734 1.0845 1.0939 1.0931 1.0931 1.0931 1.0932 1.0939 1.0941 1.0929 1.0923 1.3409 1.0863 1.4146 1.0844 1.0842 1.2106 1.4217 1.0878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 7 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 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 10 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 47 112.6656 108.1655 108.9586 114.8195 109.9769 106.3667 111.2252 107.7525 106.1975 122.9551 118.1192 118.9257 118.8668 123.4715 117.6232 119.7692 119.5593 120.6617 109.7019 109.5731 109.3765 109.5989 109.6209 108.9534 113.9243 111.4447 106.3544 110.1313 107.9478 106.6463 122.0943 119.0354 118.868 121.3897 119.776 118.8238 109.8765 112.4672 109.9144 108.0327 108.2801 108.156 120.3026 118.8266 120.8706 120.02 119.559 120.4209 121.0208 118.4088 120.5673 109.6411 110.8824 110.9414 108.4193 108.4113 108.4709 110.9153 110.9358 109.6566 108.4699 108.3939 108.393 109.5408 110.9806 110.8798 108.5237 108.5242 108.322 123.8105 116.5064 119.6806 120.684 119.7031 119.6123 119.722 120.3816 119.8957 124.0446 119.3526 116.4744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A82 A83 A84 A85 6 20 6 20 20 22 20 22 22 21 22 21 11 5 11 5 -1 -1 -2 -2 177.999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.1958 179.7293 181.484 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 7 7 7 10 10 10 2 2 2 10 10 10 2 2 2 7 7 7 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 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 7 7 7 7 7 7 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 17 25 26 17 25 26 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 66.8285 -59.5084 -174.0971 -172.6696 60.9936 -53.5952 -74.031 51.3346 167.1844 165.9234 -68.7111 47.1387 58.4585 -61.9203 177.5181 -178.7527 60.8685 -59.6931 -109.5043 70.5947 16.187 -163.714 132.1984 -47.7025 178.4083 0.7209 -1.6915 -179.3789 -178.5499 0.8898 1.5451 -179.0152 0.8159 -178.0493 178.6387 -0.2265 177.6465 -1.1654 -0.0678 -178.8797 0.2619 -179.5445 179.1143 -0.692 0.3326 179.685 -178.5223 0.8302 -59.9614 -179.6465 59.7509 60.4006 -59.2845 -179.8871 179.7717 60.0866 -60.516 179.9648 -59.4155 60.2805 59.6184 -179.7619 -60.0659 -59.9171 60.7026 -179.6013 -59.3143 60.4975 -179.0634 61.1105 -179.0777 -58.6387 -178.9452 -59.1334 61.3057 -35.7393 151.4139 -157.4105 29.7426 83.2357 -89.6112 137.5429 -43.0315 11.4838 -169.0906 -104.5847 74.841 -0.4637 179.4037 -179.9043 -0.0369 0.2662 -179.4568 179.0891 -0.634 -0.4618 179.6719 179.3405 -0.5258 -0.1381 179.5362 -179.4766 0.1977 -177.8642 -2.136 2.7274 178.4556 -0.163 -179.839 179.5603 -0.1156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00172 0.00267 0.00396 0.00412 0.00454 0.00570 0.00769 0.01148 0.01178 0.01376 0.01620 0.01663 0.01682 0.01808 0.01909 0.02167 0.02235 0.02323 0.02355 0.02429 0.02499 0.02518 0.02690 0.02719 0.02798 0.03247 0.03799 0.04100 0.04482 0.04495 0.04505 0.04511 0.04612 0.04625 0.04631 0.04897 0.05128 0.05325 0.05419 0.05497 0.06133 0.06201 0.06228 0.06821 0.08984 0.09097 0.09288 0.10557 0.10845 0.11088 0.11257 0.11681 0.11900 0.11916 0.12037 0.12157 0.12192 0.12357 0.12393 0.12433 0.12547 0.12791 0.12863 0.13835 0.14229 0.14304 0.14720 0.14726 0.15341 0.15841 0.16863 0.16903 0.17176 0.17347 0.17521 0.18005 0.18716 0.18824 0.19225 0.19534 0.19730 0.20114 0.20306 0.21689 0.22823 0.26815 0.27028 0.27110 0.27213 0.27855 0.29264 0.29804 0.30159 0.30728 0.31034 0.31951 0.32605 0.33134 0.33145 0.33206 0.33212 0.33369 0.33461 0.33483 0.33670 0.33696 0.34052 0.34053 0.34180 0.34325 0.34448 0.34698 0.34821 0.35274 0.35486 0.35567 0.35606 0.35668 0.35732 0.35772 0.35910 0.36497 0.38637 0.39258 0.39785 0.42616 0.46106 0.47744 0.48096 0.49469 0.50420 0.59546 1.01940 1.06954 Angle between quadratic step and forces= 80.58 degrees. 1 2 0.00012291 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 2.80342 2.78957 2.77497 2.86575 2.07445 2.06463 2.70837 2.61062 2.71456 2.68888 2.68045 2.68588 2.91814 2.91734 2.92069 2.77853 2.83191 2.08392 2.07098 2.66732 2.04997 2.59966 2.04358 2.06351 2.08490 2.06330 2.59587 2.04993 2.04907 2.59530 2.04942 2.06724 2.06567 2.06572 2.06569 2.06577 2.06721 2.06752 2.06528 2.06418 2.53395 2.05281 2.67312 2.04926 2.04886 2.28773 2.68659 2.05571 1.96639 1.88784 1.90169 2.00398 1.91946 1.85645 1.94125 1.88064 1.85350 2.14597 2.06157 2.07564 2.07462 2.15498 2.05291 2.09037 2.08670 2.10594 1.91466 1.91241 1.90898 1.91286 1.91325 1.90160 1.98835 1.94508 1.85624 1.92215 1.88404 1.86133 2.13095 2.07756 2.07464 2.11865 2.09049 2.07387 1.91771 1.96292 1.91837 1.88553 1.88984 1.88768 2.09968 2.07391 2.10959 2.09474 2.08670 2.10174 2.11221 2.06662 2.10430 1.91360 1.93526 1.93629 1.89227 1.89213 1.89317 1.93584 1.93620 1.91387 1.89316 1.89183 1.89181 1.91185 1.93698 1.93522 1.89410 1.89410 1.89057 2.16090 2.03342 2.08882 2.10633 2.08921 2.08763 2.08954 2.10105 2.09257 2.16499 2.08310 2.03286 3.10667 3.09265 3.13687 3.16749 1.16638 -1.03862 -3.03857 -3.01365 1.06454 -0.93541 -1.29208 0.89596 2.91792 2.89591 -1.19924 0.82273 1.02029 -1.08071 3.09828 -3.11982 1.06236 -1.04184 -1.91121 1.23211 0.28252 -2.85735 2.30730 -0.83257 3.11381 0.01258 -0.02952 -3.13075 -3.11628 0.01553 0.02697 -3.12440 0.01424 -3.10755 3.11783 -0.00395 3.10052 -0.02034 -0.00118 -3.12204 0.00457 -3.13364 3.12613 -0.01208 0.00581 3.13610 -3.11580 0.01449 -1.04652 -3.13542 1.04285 1.05419 -1.03471 -3.13962 3.13761 1.04871 -1.05620 3.14098 -1.03700 1.05209 1.04054 -3.13744 -1.04835 -1.04575 1.05946 -3.13463 -1.03523 1.05588 -3.12525 1.06658 -3.12550 -1.02344 -3.12318 -1.03207 1.06999 -0.62377 2.64267 -2.74733 0.51911 1.45274 -1.56401 2.40058 -0.75104 0.20043 -2.95119 -1.82535 1.30622 -0.00809 3.13119 -3.13992 -0.00064 0.00465 -3.13211 3.12569 -0.01107 -0.00806 3.13587 3.13008 -0.00918 -0.00241 3.13350 -3.13246 0.00345 -3.10432 -0.03728 0.04760 3.11464 -0.00285 -3.13878 3.13392 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00005 0.00005 0.00005 0.00006 0.00006 0.00006 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00016 -0.00013 -0.00016 -0.00013 -0.00016 -0.00013 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 2.80342 2.78956 2.77497 2.86575 2.07445 2.06463 2.70836 2.61062 2.71456 2.68889 2.68045 2.68588 2.91814 2.91734 2.92069 2.77852 2.83191 2.08391 2.07098 2.66732 2.04997 2.59965 2.04358 2.06351 2.08490 2.06330 2.59587 2.04993 2.04907 2.59530 2.04942 2.06724 2.06567 2.06572 2.06569 2.06577 2.06721 2.06752 2.06528 2.06418 2.53395 2.05281 2.67312 2.04926 2.04886 2.28773 2.68659 2.05571 1.96640 1.88784 1.90169 2.00399 1.91946 1.85645 1.94124 1.88064 1.85350 2.14597 2.06157 2.07565 2.07462 2.15498 2.05291 2.09037 2.08670 2.10595 1.91466 1.91241 1.90898 1.91286 1.91325 1.90160 1.98835 1.94508 1.85623 1.92215 1.88405 1.86133 2.13095 2.07756 2.07464 2.11865 2.09048 2.07387 1.91770 1.96292 1.91837 1.88553 1.88985 1.88768 2.09968 2.07392 2.10959 2.09474 2.08670 2.10174 2.11221 2.06662 2.10430 1.91359 1.93526 1.93629 1.89228 1.89214 1.89318 1.93584 1.93620 1.91387 1.89316 1.89183 1.89181 1.91185 1.93698 1.93521 1.89410 1.89410 1.89058 2.16091 2.03342 2.08882 2.10633 2.08922 2.08763 2.08954 2.10106 2.09257 2.16498 2.08310 2.03287 3.10668 3.09263 3.13686 3.16749 1.16634 -1.03865 -3.03861 -3.01368 1.06451 -0.93544 -1.29208 0.89596 2.91793 2.89592 -1.19923 0.82273 1.02034 -1.08066 3.09833 -3.11976 1.06242 -1.04178 -1.91117 1.23215 0.28256 -2.85730 2.30734 -0.83252 3.11384 0.01261 -0.02950 -3.13072 -3.11630 0.01552 0.02695 -3.12441 0.01422 -3.10756 3.11781 -0.00397 3.10052 -0.02032 -0.00117 -3.12202 0.00457 -3.13365 3.12613 -0.01209 0.00581 3.13610 -3.11579 0.01450 -1.04653 -3.13542 1.04285 1.05419 -1.03471 -3.13963 3.13760 1.04870 -1.05621 3.14097 -1.03700 1.05209 1.04053 -3.13744 -1.04835 -1.04576 1.05945 -3.13464 -1.03524 1.05588 -3.12525 1.06657 -3.12550 -1.02345 -3.12319 -1.03207 1.06998 -0.62393 2.64254 -2.74749 0.51898 1.45257 -1.56414 2.40061 -0.75101 0.20046 -2.95116 -1.82531 1.30625 -0.00809 3.13119 -3.13993 -0.00065 0.00465 -3.13211 3.12569 -0.01107 -0.00805 3.13588 3.13010 -0.00916 -0.00240 3.13350 -3.13245 0.00345 -3.10429 -0.03728 0.04763 3.11464 -0.00286 -3.13879 3.13390 -0.00203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000556 0.000123 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.695592e-10 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 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 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 1.4835 1.4762 1.4685 1.5165 1.0978 1.0926 1.4332 1.3815 1.4365 1.4229 1.4184 1.4213 1.5442 1.5438 1.5456 1.4703 1.4986 1.1028 1.0959 1.4115 1.0848 1.3757 1.0814 1.092 1.1033 1.0918 1.3737 1.0848 1.0843 1.3734 1.0845 1.0939 1.0931 1.0931 1.0931 1.0932 1.0939 1.0941 1.0929 1.0923 1.3409 1.0863 1.4146 1.0844 1.0842 1.2106 1.4217 1.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 7 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 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 10 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 47 112.6656 108.1655 108.9586 114.8195 109.9769 106.3667 111.2252 107.7525 106.1975 122.9551 118.1192 118.9257 118.8668 123.4715 117.6232 119.7692 119.5593 120.6617 109.7019 109.5731 109.3765 109.5989 109.6209 108.9534 113.9243 111.4447 106.3544 110.1313 107.9478 106.6463 122.0943 119.0354 118.868 121.3897 119.776 118.8238 109.8765 112.4672 109.9144 108.0327 108.2801 108.156 120.3026 118.8266 120.8706 120.02 119.559 120.4209 121.0208 118.4088 120.5673 109.6411 110.8824 110.9414 108.4193 108.4113 108.4709 110.9153 110.9358 109.6566 108.4699 108.3939 108.393 109.5408 110.9806 110.8798 108.5237 108.5242 108.322 123.8105 116.5064 119.6806 120.684 119.7031 119.6123 119.722 120.3816 119.8957 124.0446 119.3526 116.4744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A82 A83 A84 6 20 6 20 22 20 22 21 22 11 5 11 -1 -1 -2 177.999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.1958 179.7293 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 7 7 7 10 10 10 2 2 2 10 10 10 2 2 2 7 7 7 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 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 7 7 7 7 7 7 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 17 25 26 17 25 26 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 66.8285 -59.5084 -174.0971 -172.6696 60.9936 -53.5952 -74.031 51.3346 167.1844 165.9234 -68.7111 47.1387 58.4585 -61.9203 177.5181 -178.7527 60.8685 -59.6931 -109.5043 70.5947 16.187 -163.714 132.1984 -47.7025 178.4083 0.7209 -1.6915 -179.3789 -178.5499 0.8898 1.5451 -179.0152 0.8159 -178.0493 178.6387 -0.2265 177.6465 -1.1654 -0.0678 -178.8797 0.2619 -179.5445 179.1143 -0.692 0.3326 179.685 -178.5223 0.8302 -59.9614 -179.6465 59.7509 60.4006 -59.2845 -179.8871 179.7717 60.0866 -60.516 179.9648 -59.4155 60.2805 59.6184 -179.7619 -60.0659 -59.9171 60.7026 -179.6013 -59.3143 60.4975 -179.0634 61.1105 -179.0777 -58.6387 -178.9452 -59.1334 61.3057 -35.7393 151.4139 -157.4105 29.7426 83.2357 -89.6112 137.5429 -43.0315 11.4838 -169.0906 -104.5847 74.841 -0.4637 179.4037 -179.9043 -0.0369 0.2662 -179.4568 179.0891 -0.634 -0.4618 179.6719 179.3405 -0.5258 -0.1381 179.5362 -179.4766 0.1977 -177.8642 -2.136 2.7274 178.4556 -0.163 -179.839 179.5603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 656 A 634 A 634 992 656 79 79 1759.7914728219 47 47 47 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 -0.0518709910 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.483507 0.000000 2.527693 1.516491 0.000000 3.586113 2.591997 1.433206 0.000000 4.781162 3.887712 2.470916 1.436485 0.000000 7.281423 7.328122 6.230538 5.564165 4.807319 0.000000 1.476176 2.463264 3.082988 3.653176 4.769476 6.444235 0.000000 3.161209 2.486566 1.381481 2.424432 2.795557 6.231793 3.881283 0.000000 3.979274 3.044149 2.515582 1.422896 2.446123 6.007206 3.759704 3.751109 0.000000 1.468452 2.390705 3.781045 4.826620 6.118538 8.669991 2.396654 4.417114 4.992273 0.000000 5.120430 4.347204 2.832821 2.469570 1.418436 4.842407 5.305808 2.412337 3.748556 6.503489 0.000000 4.462733 3.810127 2.443942 2.825432 2.421817 5.588791 4.940190 1.411487 4.246514 5.788088 1.373673 0.000000 5.940257 5.060256 3.769870 2.469419 1.421308 4.574463 5.699374 4.216718 2.797493 7.240607 2.467448 3.721013 0.000000 7.710344 7.941021 6.880070 6.487161 5.755046 1.544211 6.949735 6.626609 7.127294 9.081943 5.464287 5.935515 5.780896 0.000000 8.354414 8.424890 7.417108 6.600598 5.907191 1.543788 7.345100 7.591845 6.766982 9.675568 6.163378 7.016224 5.394342 2.524925 0.000000 7.605018 7.363462 6.062708 5.259598 4.178114 1.545562 6.991179 5.963425 5.822330 9.049199 4.085322 5.063050 3.759679 2.524374 2.524429 0.000000 2.493803 3.125804 2.994247 3.278372 4.011858 4.979279 1.498584 3.547106 3.639468 3.748911 4.430779 4.235891 4.868736 5.454925 5.955481 5.580023 0.000000 5.288959 4.419378 3.768029 2.440539 2.807188 5.810443 4.865814 4.863747 1.375680 6.294570 4.225410 5.060982 2.411116 7.127446 6.323745 5.517335 4.543321 0.000000 6.154160 5.277181 4.270707 2.838662 2.432730 5.113330 5.745644 5.059424 2.424774 7.320868 3.725777 4.854083 1.373374 6.486777 5.620482 4.526997 5.098057 1.414555 0.000000 5.925063 6.049115 5.101547 4.504884 4.068703 1.470333 5.007260 5.290077 4.869681 7.279041 4.330223 4.941674 4.068159 2.460296 2.463655 2.454964 3.566039 4.856438 4.473612 0.000000 3.655822 3.984892 3.592916 3.311122 3.803275 4.100025 2.506014 4.271562 3.380660 4.863485 4.460098 4.668051 4.283872 4.855411 4.868481 4.781790 1.340907 3.901211 4.332391 2.631302 0.000000 4.838746 5.047583 4.293843 3.807235 3.756405 2.680538 3.833371 4.683057 4.071615 6.146664 4.215536 4.654108 3.992619 3.509469 3.529068 3.486635 2.440021 4.277303 4.245426 1.210617 1.421684 0.000000 2.125699 1.097753 2.170297 2.717527 4.140057 7.688758 2.717713 3.391832 2.631821 2.642087 4.892238 4.600812 5.094707 8.465313 8.641193 7.723625 3.550520 3.953824 5.029969 6.371183 4.163191 5.323801 0.000000 2.075552 1.092557 2.122214 3.335115 4.514896 8.215217 3.371319 2.667291 3.890793 2.523564 4.776590 4.036793 5.754962 8.750102 9.382286 8.156825 4.093306 5.251204 6.060348 6.994076 5.036136 6.043171 1.751532 0.000000 2.141374 2.679420 3.379119 3.630685 4.855120 6.714619 1.102761 4.454625 3.313444 2.738600 5.652972 5.490793 5.594365 7.421665 7.452336 7.229218 2.144617 4.316558 5.380947 5.253437 2.634232 4.049894 2.469216 3.650633 0.000000 2.071517 3.367480 4.104017 4.738912 5.804662 6.945213 1.095916 4.751015 4.818632 2.482670 6.257247 5.807279 6.718014 7.299311 7.782714 7.668078 2.111622 5.867236 6.750511 5.518890 3.095522 4.364461 3.627390 4.124728 1.763381 0.000000 3.054491 2.651474 2.130727 3.408592 3.880210 7.007312 4.053298 1.084799 4.638898 4.114786 3.384429 2.155823 5.301381 7.226980 8.405088 6.835050 3.939193 5.838364 6.123032 6.052671 4.900341 5.405508 3.696761 2.504158 4.772339 4.756349 0.000000 3.558211 2.703546 2.762437 2.173109 3.433002 6.784913 3.360267 4.130223 1.081414 4.319562 4.634080 4.906217 3.878491 7.851863 7.498355 6.757955 3.664484 2.120477 3.397204 5.530723 3.591188 4.576831 1.969866 3.552069 2.705615 4.357881 4.843089 0.000000 2.106916 2.612892 4.002322 5.198746 6.454189 9.367001 3.354022 4.446914 5.503288 1.091965 6.707303 5.851786 7.661531 9.733835 10.460978 9.625998 4.573665 6.853176 7.836058 8.027472 5.732859 6.945077 2.975762 2.261184 3.730322 3.504750 3.955792 4.872661 0.000000 2.147524 2.684788 4.146565 4.959188 6.346398 9.026818 2.686637 5.036275 4.814769 1.103284 6.941363 6.392560 7.330263 9.588597 9.912772 9.401332 4.148003 6.038480 7.208859 7.596896 5.053688 6.421507 2.460892 2.914517 2.566147 2.829192 4.898070 3.961325 1.776374 0.000000 2.107303 3.351888 4.613071 5.650521 6.878412 8.900178 2.634121 5.120612 5.826587 1.091849 7.196140 6.437674 7.991587 9.183023 9.872218 9.437223 3.948634 7.082504 8.084694 7.506677 5.108579 6.375384 3.655788 3.527410 3.115214 2.240592 4.735440 5.171699 1.769875 1.777668 0.000000 6.167102 5.431732 3.917504 3.446062 2.161594 4.653843 6.282075 3.403983 4.605859 7.566155 1.084778 2.143104 2.680188 5.221014 5.959607 3.624712 5.279555 4.841230 4.049290 4.480033 5.166766 4.650936 5.961211 5.840553 6.631960 7.200765 4.288216 5.565883 7.768299 8.016826 8.226515 0.000000 5.167225 4.649229 3.413438 3.909533 3.409606 5.980884 5.724277 2.162894 5.330825 6.436191 2.138025 1.084323 4.602576 6.084564 7.475392 5.414336 4.988832 6.120519 5.820463 5.510676 5.494549 5.359013 5.528478 4.727498 6.386464 6.491091 2.470147 5.974203 6.402142 7.149396 7.005546 2.479337 0.000000 6.851326 6.006975 4.627663 3.443250 2.159389 4.379500 6.611882 4.830877 3.881934 8.197460 2.673960 4.042509 1.084509 5.547126 5.174941 3.259418 5.645825 3.401810 2.139444 4.231656 5.017536 4.453121 6.124039 6.650277 6.582080 7.597876 5.895097 4.962944 8.591667 8.349399 8.919071 2.427725 4.740801 0.000000 8.757158 8.927707 7.795407 7.344966 6.475072 2.171844 8.029145 7.475507 7.996896 10.143790 6.104560 6.648121 6.373220 1.093938 2.755200 2.757427 6.531983 7.895114 7.113428 3.406204 5.905142 4.529038 9.453620 9.710126 8.487056 8.392253 8.086536 8.780207 10.769499 10.655899 10.258880 5.687806 6.702734 5.971602 0.000000 7.201048 7.426067 6.336599 6.119793 5.388297 2.186968 6.616063 5.902181 6.947612 8.587379 4.875773 5.166113 5.647964 1.093104 3.485364 2.766744 5.139625 7.123353 6.522099 2.723702 4.786854 3.571647 8.063059 8.145913 7.210543 6.985684 6.418910 7.668689 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AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;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/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4476,-1.4209,.1928;3.4369,.0622,.2228;2.1578,.679,.755;1.2257,1.3809,-.0771;.0238,1.9009,.5133;-3.8187,-.9597,.1105;2.4826,-1.9773,-.7759;1.8878,.5556,2.1042;1.4007,1.5542,-1.4786;4.7995,-1.8617,-.1738;-.2107,1.728,1.9015;.7081,1.071,2.6831;-.9303,2.563,-.306;-4.1739,-1.9719,1.2213;-4.8055,-1.1117,-1.067;-3.901,.4772,.6737;1.0541,-1.8829,-.3331;.4547,2.1947,-2.245;-.7246,2.7079,-1.6562;-2.448,-1.2111,-.3584;.045,-1.5242,-1.1399;-1.3051,-1.3909,-.7149;3.6865,.4592,-.7697;4.2523,.3627,.8851;2.6022,-1.5198,-1.7721;2.7327,-3.0386,-.8858;2.5999,.0386,2.7386;2.2841,1.1604,-1.9622;5.5238,-1.4763,.5468;5.0985,-1.5146,-1.1775;4.8513,-2.9522,-.1615;-1.1269,2.1202,2.33;.5333,.9423,3.7455;-1.8335,2.9437,.1583;-5.1919,-1.786,1.5763;-3.4899,-1.8765,2.0686;-4.1207,-2.9975,.8469;-4.5721,-.4028,-1.8657;-4.7681,-2.1232,-1.4799;-5.8247,-.9178,-.7203;-4.9131,.6682,1.0429;-3.1985,.6147,1.4996;-3.6693,1.2125,-.1001;.8504,-2.1337,.704;.612,2.3039,-3.3124;-1.4629,3.2083,-2.2727;.2582,-1.2497,-2.1708; 0.4112465 0.1970219 0.1759468 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= 634 RedAO= T EigKep= 1.01D-06 NBF= 634 NBsUse= 629 1.00D-06 EigRej= 5.66D-07 NBFU= 629 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= 655 655 655 655 655 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -870.250803908568 -870.250803909 1 8.661269607995e+02 -5.538758614050e+03 2.042632772615e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245848878 LenY= 4245417886 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 14532 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 800000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 4.35D-14 1.00D-09 XBig12= 3.73D+02 8.49D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 4.35D-14 1.00D-09 XBig12= 7.72D+01 1.13D+00. 141 vectors produced by pass 2 Test12= 4.35D-14 1.00D-09 XBig12= 1.21D+00 1.08D-01. 141 vectors produced by pass 3 Test12= 4.35D-14 1.00D-09 XBig12= 4.01D-03 3.56D-03. 141 vectors produced by pass 4 Test12= 4.35D-14 1.00D-09 XBig12= 8.46D-06 1.95D-04. 121 vectors produced by pass 5 Test12= 4.35D-14 1.00D-09 XBig12= 1.49D-08 8.99D-06. 34 vectors produced by pass 6 Test12= 4.35D-14 1.00D-09 XBig12= 2.18D-11 3.10D-07. 3 vectors produced by pass 7 Test12= 4.35D-14 1.00D-09 XBig12= 3.07D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 863 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 397.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 458.484 -68.162 309.097 4.776 -31.641 425.589 471.793 -75.501 311.039 5.050 -36.413 446.198 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT138679S Fri Dec 9 02:17:13 2022 -14.31040 -10.20264 -10.19201 -10.19087 -10.18676 -10.18494 -10.18368 -10.18296 -10.17810 -10.17628 -10.17411 -10.17395 -10.17370 -10.17306 -10.17303 -10.17270 -10.17137 -10.16627 -10.16402 -10.15503 -10.15502 -10.15406 -0.92256 -0.87683 -0.83067 -0.82525 -0.80506 -0.78443 -0.74402 -0.74255 -0.73279 -0.69276 -0.68663 -0.68372 -0.68325 -0.62694 -0.61699 -0.61487 -0.59486 -0.57471 -0.56147 -0.51682 -0.51088 -0.50054 -0.49433 -0.47354 -0.46978 -0.46408 -0.45210 -0.44404 -0.43786 -0.43749 -0.42836 -0.42369 -0.41634 -0.40140 -0.39869 -0.39071 -0.38874 -0.38724 -0.38093 -0.37198 -0.36813 -0.36408 -0.36227 -0.36001 -0.35160 -0.34178 -0.33824 -0.33677 -0.33133 -0.32487 -0.31811 -0.28893 -0.26594 -0.25129 -0.23114 -0.22521 -0.21855 -0.05293 -0.02381 -0.02167 0.00441 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2.22464 2.23691 2.25259 2.25515 2.28013 2.28448 2.30919 2.31751 2.33816 2.36792 2.37918 2.39943 2.41511 2.41891 2.43073 2.43696 2.43859 2.44917 2.45462 2.46309 2.48116 2.49272 2.50102 2.50587 2.50637 2.52762 2.52936 2.53952 2.54504 2.55066 2.55607 2.55930 2.56184 2.57149 2.57675 2.58748 2.59193 2.62025 2.62535 2.63338 2.64918 2.65219 2.65639 2.66445 2.67574 2.68778 2.70302 2.71542 2.72437 2.73068 2.73630 2.74241 2.74951 2.75646 2.75949 2.76979 2.77346 2.77402 2.77971 2.78645 2.79111 2.80443 2.80953 2.83399 2.83671 2.84012 2.86120 2.86232 2.86857 2.87705 2.88464 2.90650 2.91135 2.91957 2.92473 2.93372 2.93491 2.94419 2.95081 2.95956 2.96842 2.97926 2.99042 3.00478 3.01980 3.03970 3.05122 3.06030 3.07507 3.09445 3.10596 3.11076 3.13542 3.14063 3.15056 3.16581 3.20447 3.20931 3.22223 3.23001 3.24984 3.28167 3.29005 3.33492 3.37203 3.40249 3.42887 3.43194 3.49918 3.51776 3.54882 3.56181 3.56837 3.58742 3.60903 3.64292 3.65174 3.68670 3.71956 3.73224 3.77690 3.78443 3.80217 3.81368 3.82030 3.83050 3.83591 3.83872 3.84289 3.85229 3.87340 3.87629 4.01031 4.04536 4.05496 4.07350 4.13938 4.20582 4.22296 4.29040 4.29611 4.29919 4.35188 4.40663 4.46123 4.83093 4.84223 4.85486 4.87326 23.53759 23.60375 23.80687 23.83968 23.85511 23.88001 23.94889 23.95324 23.96784 23.97384 23.97995 23.98522 24.00201 24.01280 24.02532 24.11915 24.13600 24.19434 24.20291 24.24131 25.13493 35.54305 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 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 0.008825 -0.798442 0.739181 0.852519 0.455081 0.413875 -0.632937 -0.344605 -0.670143 -0.272816 -0.257980 -0.427176 -0.206004 -0.650509 -0.642499 -0.418401 -0.206215 -0.543990 -0.384979 0.133027 -0.130729 0.015560 0.154099 0.182546 0.157005 0.186191 0.155697 0.156666 0.150405 0.136202 0.149517 0.157167 0.163002 0.156707 0.157603 0.153695 0.159937 0.155819 0.159506 0.158351 0.156492 0.152112 0.152529 0.163660 0.161269 0.162135 0.171046 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N C C C C C C C C C C C C C C C C C C C C C 0.008825 -0.461797 0.739181 0.852519 0.455081 0.413875 -0.289741 -0.188908 -0.513478 0.163309 -0.100813 -0.264174 -0.049297 -0.179274 -0.168823 0.042731 -0.042556 -0.382722 -0.222844 0.133027 0.040317 0.015560 -0.00000 2.27020532e-01 1.75310228e-01 -2.84327547e-01 4.58483814e+02 -6.81623706e+01 3.09096734e+02 4.77635401e+00 -3.16411254e+01 4.25589058e+02 -9.7754 -7.8685 -0.0005 0.0004 0.0007 6.5892 9.5383 19.4502 39.3808 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3231 19.0216 39.3446 46.3939 55.2232 71.9950 92.0091 117.3813 149.0822 152.4014 178.6015 192.3918 236.5496 238.5809 249.4322 271.3514 289.2182 295.8092 298.6698 302.6535 353.8126 360.6824 374.0052 390.3098 415.6702 417.5467 442.5561 444.8141 454.2439 480.5773 518.9457 520.5651 549.2918 559.4154 570.6979 589.6690 625.2028 660.4187 691.6222 739.2650 746.5122 790.0095 802.2092 805.4203 819.2276 846.2819 869.0481 882.8746 895.2652 935.6392 937.1897 937.8202 956.1652 973.6575 977.2077 978.6371 991.2988 996.4460 1003.0748 1023.1339 1040.1827 1051.8996 1053.6653 1059.3784 1102.4018 1108.2955 1115.4315 1132.9950 1160.5031 1165.8963 1184.7998 1190.3473 1211.7104 1216.5247 1219.4073 1231.1667 1251.5669 1263.7780 1282.5255 1287.2843 1303.0917 1317.8022 1337.4593 1380.9210 1385.7288 1392.7224 1392.9760 1393.1336 1408.9509 1417.1375 1422.4471 1460.0546 1468.8051 1469.0096 1472.0292 1473.1319 1473.3812 1483.3168 1484.0553 1484.1522 1488.7542 1496.0460 1498.0216 1507.7960 1544.7398 1610.8244 1630.7551 1657.4777 1683.5594 2302.3206 2941.4130 2948.7684 2997.1441 3020.7849 3021.7553 3027.4164 3031.3566 3066.9949 3068.5708 3090.4815 3091.1310 3095.0283 3095.9882 3097.5215 3103.8416 3109.7364 3129.7204 3156.2086 3162.5379 3165.2384 3170.2986 3173.8898 3185.9290 3187.4058 3204.8864 2.8819 4.1012 4.5840 4.3394 4.7199 3.7395 3.5792 2.8157 2.6807 3.4212 3.5861 3.7031 2.2428 1.1383 3.1012 1.2432 2.8367 1.1027 2.4201 1.2340 2.8085 2.5833 2.4386 2.3526 3.2865 3.0162 2.6066 3.7370 3.1686 3.2893 5.3495 5.8118 3.8860 3.5678 5.2873 4.3913 4.0955 4.3159 3.9406 1.6952 2.4229 2.2224 5.1349 1.6972 1.8377 2.5142 2.0459 2.8350 3.0384 1.8244 1.5088 1.7692 1.5511 1.4610 1.2072 1.3552 1.8441 1.3343 1.3060 2.3304 3.0753 1.3774 1.3791 2.6313 2.1782 2.4581 3.0151 2.6495 1.5151 1.3148 1.1275 1.4081 1.5871 2.5578 2.5963 2.2480 1.4188 1.5618 2.1247 2.1679 1.5476 1.2893 1.3307 3.8436 1.8384 1.4214 1.3668 1.3370 1.4497 1.2142 1.9006 1.1766 1.9960 1.0593 1.0430 1.0428 1.1129 1.0582 1.0499 1.0505 2.2596 1.0573 1.0685 1.1328 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oldchk=/home/apulgar/almacen/pesticidas/G2-G4/terbinafine/gaussian/water/CONF24 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction terbinafine CONF24 water 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 656 A 634 A 634 992 656 79 79 1759.7914728219 47 47 47 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 -0.0518709910 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.483507 0.000000 2.527693 1.516491 0.000000 3.586113 2.591997 1.433206 0.000000 4.781162 3.887712 2.470916 1.436485 0.000000 7.281423 7.328122 6.230538 5.564165 4.807319 0.000000 1.476176 2.463264 3.082988 3.653176 4.769476 6.444235 0.000000 3.161209 2.486566 1.381481 2.424432 2.795557 6.231793 3.881283 0.000000 3.979274 3.044149 2.515582 1.422896 2.446123 6.007206 3.759704 3.751109 0.000000 1.468452 2.390705 3.781045 4.826620 6.118538 8.669991 2.396654 4.417114 4.992273 0.000000 5.120430 4.347204 2.832821 2.469570 1.418436 4.842407 5.305808 2.412337 3.748556 6.503489 0.000000 4.462733 3.810127 2.443942 2.825432 2.421817 5.588791 4.940190 1.411487 4.246514 5.788088 1.373673 0.000000 5.940257 5.060256 3.769870 2.469419 1.421308 4.574463 5.699374 4.216718 2.797493 7.240607 2.467448 3.721013 0.000000 7.710344 7.941021 6.880070 6.487161 5.755046 1.544211 6.949735 6.626609 7.127294 9.081943 5.464287 5.935515 5.780896 0.000000 8.354414 8.424890 7.417108 6.600598 5.907191 1.543788 7.345100 7.591845 6.766982 9.675568 6.163378 7.016224 5.394342 2.524925 0.000000 7.605018 7.363462 6.062708 5.259598 4.178114 1.545562 6.991179 5.963425 5.822330 9.049199 4.085322 5.063050 3.759679 2.524374 2.524429 0.000000 2.493803 3.125804 2.994247 3.278372 4.011858 4.979279 1.498584 3.547106 3.639468 3.748911 4.430779 4.235891 4.868736 5.454925 5.955481 5.580023 0.000000 5.288959 4.419378 3.768029 2.440539 2.807188 5.810443 4.865814 4.863747 1.375680 6.294570 4.225410 5.060982 2.411116 7.127446 6.323745 5.517335 4.543321 0.000000 6.154160 5.277181 4.270707 2.838662 2.432730 5.113330 5.745644 5.059424 2.424774 7.320868 3.725777 4.854083 1.373374 6.486777 5.620482 4.526997 5.098057 1.414555 0.000000 5.925063 6.049115 5.101547 4.504884 4.068703 1.470333 5.007260 5.290077 4.869681 7.279041 4.330223 4.941674 4.068159 2.460296 2.463655 2.454964 3.566039 4.856438 4.473612 0.000000 3.655822 3.984892 3.592916 3.311122 3.803275 4.100025 2.506014 4.271562 3.380660 4.863485 4.460098 4.668051 4.283872 4.855411 4.868481 4.781790 1.340907 3.901211 4.332391 2.631302 0.000000 4.838746 5.047583 4.293843 3.807235 3.756405 2.680538 3.833371 4.683057 4.071615 6.146664 4.215536 4.654108 3.992619 3.509469 3.529068 3.486635 2.440021 4.277303 4.245426 1.210617 1.421684 0.000000 2.125699 1.097753 2.170297 2.717527 4.140057 7.688758 2.717713 3.391832 2.631821 2.642087 4.892238 4.600812 5.094707 8.465313 8.641193 7.723625 3.550520 3.953824 5.029969 6.371183 4.163191 5.323801 0.000000 2.075552 1.092557 2.122214 3.335115 4.514896 8.215217 3.371319 2.667291 3.890793 2.523564 4.776590 4.036793 5.754962 8.750102 9.382286 8.156825 4.093306 5.251204 6.060348 6.994076 5.036136 6.043171 1.751532 0.000000 2.141374 2.679420 3.379119 3.630685 4.855120 6.714619 1.102761 4.454625 3.313444 2.738600 5.652972 5.490793 5.594365 7.421665 7.452336 7.229218 2.144617 4.316558 5.380947 5.253437 2.634232 4.049894 2.469216 3.650633 0.000000 2.071517 3.367480 4.104017 4.738912 5.804662 6.945213 1.095916 4.751015 4.818632 2.482670 6.257247 5.807279 6.718014 7.299311 7.782714 7.668078 2.111622 5.867236 6.750511 5.518890 3.095522 4.364461 3.627390 4.124728 1.763381 0.000000 3.054491 2.651474 2.130727 3.408592 3.880210 7.007312 4.053298 1.084799 4.638898 4.114786 3.384429 2.155823 5.301381 7.226980 8.405088 6.835050 3.939193 5.838364 6.123032 6.052671 4.900341 5.405508 3.696761 2.504158 4.772339 4.756349 0.000000 3.558211 2.703546 2.762437 2.173109 3.433002 6.784913 3.360267 4.130223 1.081414 4.319562 4.634080 4.906217 3.878491 7.851863 7.498355 6.757955 3.664484 2.120477 3.397204 5.530723 3.591188 4.576831 1.969866 3.552069 2.705615 4.357881 4.843089 0.000000 2.106916 2.612892 4.002322 5.198746 6.454189 9.367001 3.354022 4.446914 5.503288 1.091965 6.707303 5.851786 7.661531 9.733835 10.460978 9.625998 4.573665 6.853176 7.836058 8.027472 5.732859 6.945077 2.975762 2.261184 3.730322 3.504750 3.955792 4.872661 0.000000 2.147524 2.684788 4.146565 4.959188 6.346398 9.026818 2.686637 5.036275 4.814769 1.103284 6.941363 6.392560 7.330263 9.588597 9.912772 9.401332 4.148003 6.038480 7.208859 7.596896 5.053688 6.421507 2.460892 2.914517 2.566147 2.829192 4.898070 3.961325 1.776374 0.000000 2.107303 3.351888 4.613071 5.650521 6.878412 8.900178 2.634121 5.120612 5.826587 1.091849 7.196140 6.437674 7.991587 9.183023 9.872218 9.437223 3.948634 7.082504 8.084694 7.506677 5.108579 6.375384 3.655788 3.527410 3.115214 2.240592 4.735440 5.171699 1.769875 1.777668 0.000000 6.167102 5.431732 3.917504 3.446062 2.161594 4.653843 6.282075 3.403983 4.605859 7.566155 1.084778 2.143104 2.680188 5.221014 5.959607 3.624712 5.279555 4.841230 4.049290 4.480033 5.166766 4.650936 5.961211 5.840553 6.631960 7.200765 4.288216 5.565883 7.768299 8.016826 8.226515 0.000000 5.167225 4.649229 3.413438 3.909533 3.409606 5.980884 5.724277 2.162894 5.330825 6.436191 2.138025 1.084323 4.602576 6.084564 7.475392 5.414336 4.988832 6.120519 5.820463 5.510676 5.494549 5.359013 5.528478 4.727498 6.386464 6.491091 2.470147 5.974203 6.402142 7.149396 7.005546 2.479337 0.000000 6.851326 6.006975 4.627663 3.443250 2.159389 4.379500 6.611882 4.830877 3.881934 8.197460 2.673960 4.042509 1.084509 5.547126 5.174941 3.259418 5.645825 3.401810 2.139444 4.231656 5.017536 4.453121 6.124039 6.650277 6.582080 7.597876 5.895097 4.962944 8.591667 8.349399 8.919071 2.427725 4.740801 0.000000 8.757158 8.927707 7.795407 7.344966 6.475072 2.171844 8.029145 7.475507 7.996896 10.143790 6.104560 6.648121 6.373220 1.093938 2.755200 2.757427 6.531983 7.895114 7.113428 3.406204 5.905142 4.529038 9.453620 9.710126 8.487056 8.392253 8.086536 8.780207 10.769499 10.655899 10.258880 5.687806 6.702734 5.971602 0.000000 7.201048 7.426067 6.336599 6.119793 5.388297 2.186968 6.616063 5.902181 6.947612 8.587379 4.875773 5.166113 5.647964 1.093104 3.485364 2.766744 5.139625 7.123353 6.522099 2.723702 4.786854 3.571647 8.063059 8.145913 7.210543 6.985684 6.418910 7.668689 9.150053 9.188483 8.700897 4.650393 5.190745 5.443119 1.774046 0.000000 7.758398 8.177355 7.276296 6.971978 6.425140 2.187731 6.875926 7.092742 7.524021 9.049997 6.223347 6.575837 6.513592 1.093131 2.772818 3.485982 5.423372 7.579836 7.095836 2.727981 4.844682 3.598295 8.689962 9.022135 7.364811 7.069195 7.613344 8.136357 9.768383 9.554607 9.028585 6.111759 6.751554 6.403396 1.773979 1.773967 0.000000 8.342039 8.289888 7.302724 6.324142 5.664697 2.187019 7.309974 7.642548 6.297067 9.634224 6.144361 7.123519 4.948800 3.485723 1.093117 2.770069 6.016091 5.670964 4.952105 2.727085 4.806381 3.601909 8.375490 9.274812 7.261317 7.827411 8.534153 7.032762 10.435526 9.758576 9.909795 5.986555 7.704517 4.774429 3.760964 4.338398 3.780847 0.000000 8.413642 8.660135 7.798419 7.083240 6.567230 2.187309 7.286311 8.020141 7.181681 9.659938 6.858199 7.584372 6.169815 2.769929 1.093160 3.485962 5.938923 6.819670 6.302420 2.733580 4.862096 3.621280 8.868722 9.650916 7.400748 7.579843 8.761101 7.794086 10.509541 9.889984 9.744670 6.766118 8.050276 6.080192 3.103784 3.779743 2.568615 1.773990 0.000000 9.330774 9.360992 8.273283 7.443539 6.608496 2.171657 8.374836 8.344563 7.674088 10.680109 6.737280 7.630011 6.020183 2.757940 1.093921 2.755019 6.956966 7.172452 6.327142 3.408694 5.915823 4.544293 9.610550 10.284120 8.513622 8.817913 9.157152 8.462496 11.432743 10.949060 10.882493 6.372118 7.989239 5.622552 2.535524 3.761482 3.112128 1.773759 1.773784 0.000000 8.659558 8.412011 7.076736 6.280659 5.115922 2.171861 8.062424 6.884084 6.856057 10.110149 4.896144 5.869466 4.612154 2.747386 2.762434 1.094087 6.633867 6.477152 5.384078 3.401729 5.844069 4.510738 8.791027 9.171796 8.318082 8.713108 7.727654 7.814834 10.666482 10.484549 10.483344 4.254454 6.086214 3.929926 2.526976 3.090821 3.755485 3.118158 3.765237 2.540729 0.000000 7.072607 6.779665 5.408172 4.758826 3.606967 2.189245 6.646112 5.122419 5.559126 8.538186 3.213668 4.107407 3.492950 2.778315 3.485659 1.092900 5.261247 5.464814 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1.087835 2.140905 4.078858 5.281193 2.392972 3.312832 5.589761 3.155358 5.929908 4.948284 5.294578 5.790659 6.315320 5.232957 6.635577 5.693241 5.597831 4.913421 5.148183 6.262235 6.383371 5.375458 5.076967 3.065418 3.749186 4.779750 0.000000 C21H25N 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 0 266.23139999999984 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;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/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4476,-1.4209,.1928;3.4369,.0622,.2228;2.1578,.679,.755;1.2257,1.3809,-.0771;.0238,1.9009,.5133;-3.8187,-.9597,.1105;2.4826,-1.9773,-.7759;1.8878,.5556,2.1042;1.4007,1.5542,-1.4786;4.7995,-1.8617,-.1738;-.2107,1.728,1.9015;.7081,1.071,2.6831;-.9303,2.563,-.306;-4.1739,-1.9719,1.2213;-4.8055,-1.1117,-1.067;-3.901,.4772,.6737;1.0541,-1.8829,-.3331;.4547,2.1947,-2.245;-.7246,2.7079,-1.6562;-2.448,-1.2111,-.3584;.045,-1.5242,-1.1399;-1.3051,-1.3909,-.7149;3.6865,.4592,-.7697;4.2523,.3627,.8851;2.6022,-1.5198,-1.7721;2.7327,-3.0386,-.8858;2.5999,.0386,2.7386;2.2841,1.1604,-1.9622;5.5238,-1.4763,.5468;5.0985,-1.5146,-1.1775;4.8513,-2.9522,-.1615;-1.1269,2.1202,2.33;.5333,.9423,3.7455;-1.8335,2.9437,.1583;-5.1919,-1.786,1.5763;-3.4899,-1.8765,2.0686;-4.1207,-2.9975,.8469;-4.5721,-.4028,-1.8657;-4.7681,-2.1232,-1.4799;-5.8247,-.9178,-.7203;-4.9131,.6682,1.0429;-3.1985,.6147,1.4996;-3.6693,1.2125,-.1001;.8504,-2.1337,.704;.612,2.3039,-3.3124;-1.4629,3.2083,-2.2727;.2582,-1.2497,-2.1708; 0.4112465 0.1970219 0.1759468 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= 634 RedAO= T EigKep= 1.01D-06 NBF= 634 NBsUse= 629 1.00D-06 EigRej= 5.66D-07 NBFU= 629 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= 655 655 655 655 655 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -870.250803908598 -870.250803909 1 8.661269597876e+02 -5.538758617121e+03 2.042632776698e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245848878 LenY= 4245417886 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. PT1547.700S Fri Dec 9 02:18:37 2022 -14.31040 -10.20264 -10.19201 -10.19087 -10.18676 -10.18494 -10.18368 -10.18296 -10.17810 -10.17628 -10.17411 -10.17395 -10.17370 -10.17306 -10.17303 -10.17270 -10.17137 -10.16627 -10.16402 -10.15503 -10.15502 -10.15406 -0.92256 -0.87683 -0.83067 -0.82525 -0.80506 -0.78443 -0.74402 -0.74255 -0.73279 -0.69276 -0.68663 -0.68372 -0.68325 -0.62694 -0.61699 -0.61487 -0.59486 -0.57471 -0.56147 -0.51682 -0.51088 -0.50054 -0.49433 -0.47354 -0.46978 -0.46408 -0.45210 -0.44404 -0.43786 -0.43749 -0.42836 -0.42369 -0.41634 -0.40140 -0.39869 -0.39071 -0.38874 -0.38724 -0.38093 -0.37198 -0.36813 -0.36408 -0.36227 -0.36001 -0.35160 -0.34178 -0.33824 -0.33677 -0.33133 -0.32487 -0.31811 -0.28893 -0.26594 -0.25129 -0.23114 -0.22521 -0.21855 -0.05293 -0.02381 -0.02167 0.00441 0.00966 0.01419 0.01595 0.02193 0.02827 0.03226 0.03412 0.03685 0.04204 0.04477 0.04980 0.05163 0.05404 0.05693 0.05768 0.06385 0.06569 0.07081 0.07352 0.07671 0.07998 0.08131 0.08297 0.08552 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1.46845 1.47587 1.48154 1.48728 1.49657 1.49926 1.50404 1.50890 1.51585 1.51976 1.53051 1.54153 1.54527 1.55411 1.55526 1.56239 1.56594 1.57206 1.58090 1.58812 1.59328 1.59931 1.60846 1.61109 1.61520 1.62573 1.63059 1.63605 1.64165 1.64768 1.65628 1.66265 1.66568 1.66848 1.67467 1.68370 1.69075 1.69618 1.70414 1.71116 1.72668 1.74087 1.74662 1.74802 1.75267 1.75752 1.76157 1.76877 1.77192 1.77908 1.78297 1.78628 1.79815 1.80871 1.81646 1.82791 1.83657 1.84025 1.84615 1.86129 1.86759 1.87488 1.89772 1.90379 1.91639 1.92247 1.93023 1.93963 1.94121 1.94846 1.95260 1.96176 1.96448 1.97600 1.97756 1.98514 1.99344 1.99854 2.00012 2.00726 2.01179 2.02312 2.03163 2.04294 2.06109 2.07074 2.09034 2.10666 2.11858 2.12307 2.12491 2.12699 2.14069 2.15502 2.16485 2.17595 2.18500 2.19687 2.20736 2.21417 2.21544 2.22464 2.23691 2.25259 2.25515 2.28013 2.28448 2.30919 2.31751 2.33816 2.36792 2.37918 2.39943 2.41511 2.41891 2.43073 2.43696 2.43859 2.44917 2.45462 2.46309 2.48116 2.49272 2.50102 2.50587 2.50637 2.52762 2.52936 2.53952 2.54504 2.55066 2.55607 2.55930 2.56184 2.57149 2.57675 2.58748 2.59193 2.62025 2.62535 2.63338 2.64918 2.65219 2.65639 2.66445 2.67574 2.68778 2.70302 2.71542 2.72437 2.73068 2.73630 2.74241 2.74951 2.75646 2.75949 2.76979 2.77346 2.77402 2.77971 2.78645 2.79111 2.80443 2.80953 2.83399 2.83671 2.84012 2.86120 2.86232 2.86857 2.87705 2.88464 2.90650 2.91135 2.91957 2.92473 2.93372 2.93491 2.94419 2.95081 2.95956 2.96842 2.97926 2.99042 3.00478 3.01980 3.03970 3.05122 3.06030 3.07507 3.09445 3.10596 3.11076 3.13542 3.14063 3.15056 3.16581 3.20447 3.20931 3.22223 3.23001 3.24984 3.28167 3.29005 3.33492 3.37203 3.40249 3.42887 3.43194 3.49918 3.51776 3.54882 3.56181 3.56837 3.58742 3.60903 3.64292 3.65174 3.68670 3.71956 3.73224 3.77690 3.78443 3.80217 3.81368 3.82030 3.83050 3.83591 3.83872 3.84289 3.85229 3.87340 3.87629 4.01031 4.04536 4.05496 4.07350 4.13938 4.20582 4.22296 4.29040 4.29611 4.29919 4.35188 4.40663 4.46123 4.83093 4.84223 4.85486 4.87326 23.53759 23.60375 23.80687 23.83968 23.85511 23.88001 23.94889 23.95324 23.96784 23.97384 23.97995 23.98522 24.00201 24.01280 24.02532 24.11915 24.13600 24.19434 24.20291 24.24131 25.13493 35.54305 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 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 0.008825 -0.798442 0.739181 0.852519 0.455081 0.413875 -0.632937 -0.344605 -0.670143 -0.272816 -0.257980 -0.427176 -0.206004 -0.650509 -0.642499 -0.418401 -0.206215 -0.543990 -0.384979 0.133028 -0.130729 0.015560 0.154099 0.182546 0.157005 0.186191 0.155697 0.156665 0.150405 0.136202 0.149517 0.157167 0.163002 0.156707 0.157603 0.153695 0.159937 0.155819 0.159506 0.158351 0.156492 0.152112 0.152529 0.163660 0.161269 0.162135 0.171046 -0.00000 0.5770 0.4456 -0.7227 1.0265 -112.0759 -139.5008 -125.8456 -8.3842 -7.2081 -0.8712 13.7315 -13.6934 -0.0381 -8.3842 -7.2081 -0.8712 5.8668 -22.5636 1.8119 -8.2065 -12.2489 0.5505 7.4418 11.9533 -9.0951 7.6166 -5675.7953 -2398.5811 -1364.3635 -57.0134 -51.0602 -119.3451 -14.1737 -10.8491 -35.1244 -1385.1925 -1273.1059 -634.7937 10.1794 -18.4138 -25.5238 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-326 APULGAR 2022-12-09T00:00:00.000 0 Wavefunction terbinafine CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.2508039 RMSD=3.751e-09 Dipole=-0.2256423,0.112542,0.3154901 Quadrupole=10.0625378,-9.9274225,-0.1351153,7.309919,-4.0427284,-1.4963179 PG=C01 [X(C21H25N1)] 0 -3.4192316855 -1.4067516582 -0.4672856955 0 -3.4160626883 0.0517089844 -0.1958541193 0 -2.1442102431 0.7717384326 -0.6004433864 0 -1.2090520644 1.2962927106 0.3505566175 0 -0.0144126785 1.9328697537 -0.1301669773 0 3.8451722999 -0.9253057496 -0.3417190591 0 -2.4439564087 -2.1418135395 0.3619413118 0 -1.8841711103 0.9263015043 -1.9483976439 0 -1.3738612436 1.1805558903 1.7591291683 0 -4.7660553154 -1.9213446692 -0.1886963581 0 0.2100886943 2.0466172069 -1.5260969347 0 -0.7116559776 1.5559109429 -2.4186059386 0 0.9428578806 2.4211222807 0.8000791141 0 4.1966267049 -1.6888376697 -1.6371286725 0 4.8418692285 -1.3066040606 0.7738477591 0 3.9159641089 0.5964923118 -0.602257667 0 -1.019396865 -1.9504759287 -0.0620573951 0 -0.4251182131 1.6584145854 2.633218429 0 0.7470484864 2.2879098327 2.1528794775 0 2.4794458026 -1.2753517226 0.0755808512 0 -0.0057468695 -1.7563979033 0.7940253613 0 1.3402935684 -1.5310435517 0.3958092767 0 -3.6598188454 0.2375417371 0.8582386497 0 -4.2380628262 0.4749810835 -0.777952184 0 -2.5579441901 -1.8966538747 1.4310460052 0 -2.6879836937 -3.2049386083 0.2558893164 0 -2.5987139634 0.5442015939 -2.6696586677 0 -2.2515253676 0.6911897503 2.1587325978 0 -5.4978783125 -1.4024404544 -0.8112396239 0 -5.0588219575 -1.7869859102 0.8665147042 0 -4.8125417979 -2.9870453954 -0.4216259153 0 1.1208840219 2.5234682648 -1.8722303409 0 -0.5444958142 1.6465613696 -3.4861248148 0 1.8404407037 2.8938530577 0.4166347522 0 5.2108065938 -1.4283681333 -1.9538226807 0 3.5054924756 -1.4280121223 -2.4428458258 0 4.1513603433 -2.7694121366 -1.4782426119 0 4.6112744797 -0.7759361634 1.7012754359 0 4.8127280149 -2.3810393435 0.9731941335 0 5.8574092567 -1.0399141411 0.4668985582 0 4.9241528918 0.8648436706 -0.9317565845 0 3.2063265593 0.8940612774 -1.378335869 0 3.6867842563 1.1580725511 0.3061815997 0 -0.8226453499 -1.9844125383 -1.1298517487 0 -0.5745498287 1.5477769405 3.7015832411 0 1.487670143 2.6575066542 2.8531612543 0 -0.212213046 -1.6980662791 1.8604933892 Gaussian 16 9-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C21H25N)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 266.23139999999984 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;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/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4192,-1.4068,-.4673;-3.4161,.0517,-.1959;-2.1442,.7717,-.6004;-1.2091,1.2963,.3506;-.0144,1.9329,-.1302;3.8452,-.9253,-.3417;-2.444,-2.1418,.3619;-1.8842,.9263,-1.9484;-1.3739,1.1806,1.7591;-4.7661,-1.9213,-.1887;.2101,2.0466,-1.5261;-.7117,1.5559,-2.4186;.9429,2.4211,.8001;4.1966,-1.6888,-1.6371;4.8419,-1.3066,.7738;3.916,.5965,-.6023;-1.0194,-1.9505,-.0621;-.4251,1.6584,2.6332;.747,2.2879,2.1529;2.4794,-1.2754,.0756;-.0057,-1.7564,.794;1.3403,-1.531,.3958;-3.6598,.2375,.8582;-4.2381,.475,-.778;-2.5579,-1.8967,1.431;-2.688,-3.2049,.2559;-2.5987,.5442,-2.6697;-2.2515,.6912,2.1587;-5.4979,-1.4024,-.8112;-5.0588,-1.787,.8665;-4.8125,-2.987,-.4216;1.1209,2.5235,-1.8722;-.5445,1.6466,-3.4861;1.8404,2.8939,.4166;5.2108,-1.4284,-1.9538;3.5055,-1.428,-2.4428;4.1514,-2.7694,-1.4782;4.6113,-.7759,1.7013;4.8127,-2.381,.9732;5.8574,-1.0399,.4669;4.9242,.8648,-.9318;3.2063,.8941,-1.3783;3.6868,1.1581,.3062;-.8226,-1.9844,-1.1299;-.5746,1.5478,3.7016;1.4877,2.6575,2.8532;-.2122,-1.6981,1.8605; oldchk=/home/apulgar/almacen/pesticidas/G2-G4/terbinafine/gaussian/water/CONF24 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF24 water 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 656 A 634 A 634 992 656 79 79 1759.7914728219 47 47 47 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 -0.0518709910 PCM SMD-Coulomb. 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AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;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/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4476,-1.4209,.1928;3.4369,.0622,.2228;2.1578,.679,.755;1.2257,1.3809,-.0771;.0238,1.9009,.5133;-3.8187,-.9597,.1105;2.4826,-1.9773,-.7759;1.8878,.5556,2.1042;1.4007,1.5542,-1.4786;4.7995,-1.8617,-.1738;-.2107,1.728,1.9015;.7081,1.071,2.6831;-.9303,2.563,-.306;-4.1739,-1.9719,1.2213;-4.8055,-1.1117,-1.067;-3.901,.4772,.6737;1.0541,-1.8829,-.3331;.4547,2.1947,-2.245;-.7246,2.7079,-1.6562;-2.448,-1.2111,-.3584;.045,-1.5242,-1.1399;-1.3051,-1.3909,-.7149;3.6865,.4592,-.7697;4.2523,.3627,.8851;2.6022,-1.5198,-1.7721;2.7327,-3.0386,-.8858;2.5999,.0386,2.7386;2.2841,1.1604,-1.9622;5.5238,-1.4763,.5468;5.0985,-1.5146,-1.1775;4.8513,-2.9522,-.1615;-1.1269,2.1202,2.33;.5333,.9423,3.7455;-1.8335,2.9437,.1583;-5.1919,-1.786,1.5763;-3.4899,-1.8765,2.0686;-4.1207,-2.9975,.8469;-4.5721,-.4028,-1.8657;-4.7681,-2.1232,-1.4799;-5.8247,-.9178,-.7203;-4.9131,.6682,1.0429;-3.1985,.6147,1.4996;-3.6693,1.2125,-.1001;.8504,-2.1337,.704;.612,2.3039,-3.3124;-1.4629,3.2083,-2.2727;.2582,-1.2497,-2.1708; 0.4112465 0.1970219 0.1759468 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= 634 RedAO= T EigKep= 1.01D-06 NBF= 634 NBsUse= 629 1.00D-06 EigRej= 5.66D-07 NBFU= 629 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= 655 655 655 655 655 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -870.250803908600 -870.250803909 1 8.661269597876e+02 -5.538758617121e+03 2.042632776698e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245848878 LenY= 4245417886 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 3.9641 312.77 0.0335 0.000 77 80 0.20370 79 80 0.66851 -870.105125174 2 Singlet-A 3.9790 311.59 0.0054 0.000 77 80 0.12901 78 80 0.68715 3 Singlet-A 4.2241 293.52 0.0517 0.000 77 80 0.64989 78 80 -0.12451 79 80 -0.18530 79 81 -0.11743 4 Singlet-A 4.3638 284.12 0.0004 0.000 76 80 -0.48201 77 82 -0.11048 79 82 0.48779 5 Singlet-A 4.6395 267.24 0.0401 0.000 78 81 0.29493 79 81 0.60803 6 Singlet-A 4.7651 260.19 0.0737 0.000 77 81 0.33693 78 81 0.53178 79 81 -0.28155 7 Singlet-A 4.8813 254.00 0.0175 0.000 77 82 -0.14481 78 82 0.65770 79 82 -0.15223 8 Singlet-A 4.9736 249.28 0.0348 0.000 76 80 0.17452 77 82 0.58514 78 82 0.19869 79 82 0.27752 9 Singlet-A 5.0200 246.98 0.0035 0.000 75 80 0.62266 75 81 0.29551 77 81 0.11617 10 Singlet-A 5.1260 241.87 0.2033 0.000 76 80 -0.10415 77 81 0.57167 78 81 -0.31011 PT47386.100S Fri Dec 9 03:05:46 2022 -14.31040 -10.20264 -10.19201 -10.19087 -10.18676 -10.18494 -10.18368 -10.18296 -10.17810 -10.17628 -10.17411 -10.17395 -10.17370 -10.17306 -10.17303 -10.17270 -10.17137 -10.16627 -10.16402 -10.15503 -10.15502 -10.15406 -0.92256 -0.87683 -0.83067 -0.82525 -0.80506 -0.78443 -0.74402 -0.74255 -0.73279 -0.69276 -0.68663 -0.68372 -0.68325 -0.62694 -0.61699 -0.61487 -0.59486 -0.57471 -0.56147 -0.51682 -0.51088 -0.50054 -0.49433 -0.47354 -0.46978 -0.46408 -0.45210 -0.44404 -0.43786 -0.43749 -0.42836 -0.42369 -0.41634 -0.40140 -0.39869 -0.39071 -0.38874 -0.38724 -0.38093 -0.37198 -0.36813 -0.36408 -0.36227 -0.36001 -0.35160 -0.34178 -0.33824 -0.33677 -0.33133 -0.32487 -0.31811 -0.28893 -0.26594 -0.25129 -0.23114 -0.22521 -0.21855 -0.05293 -0.02381 -0.02167 0.00441 0.00966 0.01419 0.01595 0.02193 0.02827 0.03226 0.03412 0.03685 0.04204 0.04477 0.04980 0.05163 0.05404 0.05693 0.05768 0.06385 0.06569 0.07081 0.07352 0.07671 0.07998 0.08131 0.08297 0.08552 0.09174 0.09542 0.09708 0.10251 0.10283 0.10815 0.11385 0.11547 0.11735 0.12052 0.12436 0.12848 0.13091 0.13147 0.13538 0.14072 0.14365 0.14691 0.14935 0.15569 0.15673 0.16047 0.16277 0.16670 0.17102 0.17225 0.17561 0.17840 0.18031 0.18253 0.18810 0.18988 0.19495 0.19678 0.19698 0.20179 0.20438 0.20605 0.21026 0.21275 0.21510 0.21636 0.21747 0.21942 0.22198 0.22310 0.22451 0.22566 0.22923 0.23257 0.23867 0.24106 0.24376 0.24407 0.24575 0.24656 0.24938 0.25036 0.25308 0.25687 0.25907 0.25997 0.26337 0.26592 0.26984 0.27148 0.27231 0.27495 0.27994 0.28433 0.28502 0.28666 0.28856 0.29211 0.29314 0.29583 0.29774 0.30192 0.30362 0.30734 0.30943 0.31422 0.31798 0.32100 0.32242 0.32671 0.33077 0.33288 0.33669 0.34002 0.34628 0.34776 0.35578 0.35849 0.36463 0.36820 0.37242 0.38223 0.38444 0.38872 0.40563 0.40645 0.41294 0.42565 0.44287 0.44706 0.45647 0.46731 0.47383 0.47914 0.48414 0.48805 0.50106 0.50682 0.50897 0.51315 0.52180 0.52921 0.53937 0.54604 0.54750 0.55478 0.55986 0.56297 0.56659 0.57626 0.57819 0.58385 0.58666 0.58930 0.59773 0.60067 0.60408 0.60943 0.61435 0.62037 0.63053 0.63648 0.63968 0.64922 0.65162 0.65937 0.66436 0.66583 0.67138 0.67878 0.67936 0.68692 0.69246 0.69387 0.69739 0.70323 0.70470 0.70720 0.71036 0.71409 0.71804 0.72108 0.72625 0.72655 0.72808 0.73041 0.73776 0.74186 0.74389 0.74801 0.75491 0.76190 0.76328 0.76938 0.77560 0.77683 0.77762 0.78290 0.78583 0.78804 0.79623 0.80070 0.80269 0.81229 0.82567 0.83033 0.83248 0.83535 0.84759 0.85538 0.85807 0.85911 0.86669 0.87142 0.87802 0.89078 0.89483 0.89967 0.90886 0.91718 0.93076 0.93180 0.93991 0.95013 0.96916 0.97447 0.98309 0.99233 0.99445 0.99875 1.00319 1.01021 1.02177 1.02726 1.04255 1.05065 1.06378 1.06616 1.07523 1.07949 1.09083 1.09948 1.10748 1.11340 1.12078 1.12584 1.13748 1.14932 1.15536 1.16478 1.17241 1.17965 1.18918 1.19825 1.20163 1.20901 1.24152 1.25733 1.26728 1.28105 1.29262 1.29582 1.31213 1.32728 1.34657 1.36162 1.38138 1.38490 1.42069 1.43404 1.44598 1.45460 1.45651 1.46403 1.46845 1.47587 1.48154 1.48728 1.49657 1.49926 1.50404 1.50890 1.51585 1.51976 1.53051 1.54153 1.54527 1.55411 1.55526 1.56239 1.56594 1.57206 1.58090 1.58812 1.59328 1.59931 1.60846 1.61109 1.61520 1.62573 1.63059 1.63605 1.64165 1.64768 1.65628 1.66265 1.66568 1.66848 1.67467 1.68370 1.69075 1.69618 1.70414 1.71116 1.72668 1.74087 1.74662 1.74802 1.75267 1.75752 1.76157 1.76877 1.77192 1.77908 1.78297 1.78628 1.79815 1.80871 1.81646 1.82791 1.83657 1.84025 1.84615 1.86129 1.86759 1.87488 1.89772 1.90379 1.91639 1.92247 1.93023 1.93963 1.94121 1.94846 1.95260 1.96176 1.96448 1.97600 1.97756 1.98514 1.99344 1.99854 2.00012 2.00726 2.01179 2.02312 2.03163 2.04294 2.06109 2.07074 2.09034 2.10666 2.11858 2.12307 2.12491 2.12699 2.14069 2.15502 2.16485 2.17595 2.18500 2.19687 2.20736 2.21417 2.21544 2.22464 2.23691 2.25259 2.25515 2.28013 2.28448 2.30919 2.31751 2.33816 2.36792 2.37918 2.39943 2.41511 2.41891 2.43073 2.43696 2.43859 2.44917 2.45462 2.46309 2.48116 2.49272 2.50102 2.50587 2.50637 2.52762 2.52936 2.53952 2.54504 2.55066 2.55607 2.55930 2.56184 2.57149 2.57675 2.58748 2.59193 2.62025 2.62535 2.63338 2.64918 2.65219 2.65639 2.66445 2.67574 2.68778 2.70302 2.71542 2.72437 2.73068 2.73630 2.74241 2.74951 2.75646 2.75949 2.76979 2.77346 2.77402 2.77971 2.78645 2.79111 2.80443 2.80953 2.83399 2.83671 2.84012 2.86120 2.86232 2.86857 2.87705 2.88464 2.90650 2.91135 2.91957 2.92473 2.93372 2.93491 2.94419 2.95081 2.95956 2.96842 2.97926 2.99042 3.00478 3.01980 3.03970 3.05122 3.06030 3.07507 3.09445 3.10596 3.11076 3.13542 3.14063 3.15056 3.16581 3.20447 3.20931 3.22223 3.23001 3.24984 3.28167 3.29005 3.33492 3.37203 3.40249 3.42887 3.43194 3.49918 3.51776 3.54882 3.56181 3.56837 3.58742 3.60903 3.64292 3.65174 3.68670 3.71956 3.73224 3.77690 3.78443 3.80217 3.81368 3.82030 3.83050 3.83591 3.83872 3.84289 3.85229 3.87340 3.87629 4.01031 4.04536 4.05496 4.07350 4.13938 4.20582 4.22296 4.29040 4.29611 4.29919 4.35188 4.40663 4.46123 4.83093 4.84223 4.85486 4.87326 23.53759 23.60375 23.80687 23.83968 23.85511 23.88001 23.94889 23.95324 23.96784 23.97384 23.97995 23.98522 24.00201 24.01280 24.02532 24.11915 24.13600 24.19434 24.20291 24.24131 25.13493 35.54305 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 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 0.008825 -0.798442 0.739181 0.852519 0.455082 0.413875 -0.632937 -0.344605 -0.670143 -0.272816 -0.257980 -0.427176 -0.206004 -0.650509 -0.642499 -0.418401 -0.206215 -0.543990 -0.384979 0.133028 -0.130729 0.015560 0.154099 0.182546 0.157005 0.186191 0.155697 0.156665 0.150405 0.136202 0.149517 0.157167 0.163002 0.156707 0.157603 0.153695 0.159937 0.155819 0.159506 0.158351 0.156492 0.152112 0.152529 0.163660 0.161269 0.162135 0.171046 -0.00000 0.5770 0.4456 -0.7227 1.0265 -112.0759 -139.5008 -125.8456 -8.3842 -7.2081 -0.8712 13.7315 -13.6934 -0.0381 -8.3842 -7.2081 -0.8712 5.8668 -22.5636 1.8119 -8.2065 -12.2489 0.5505 7.4418 11.9533 -9.0951 7.6166 -5675.7953 -2398.5811 -1364.3635 -57.0134 -51.0602 -119.3451 -14.1737 -10.8491 -35.1244 -1385.1925 -1273.1059 -634.7937 10.1794 -18.4138 -25.5238 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-326 APULGAR 2022-12-09T00:00:00.000 0 Electronic spectrum terbinafine CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.2508039 RMSD=3.595e-09 PG=C01 [X(C21H25N1)] 0 -3.4192316855 -1.4067516582 -0.4672856955 0 -3.4160626883 0.0517089844 -0.1958541193 0 -2.1442102431 0.7717384326 -0.6004433864 0 -1.2090520644 1.2962927106 0.3505566175 0 -0.0144126785 1.9328697537 -0.1301669773 0 3.8451722999 -0.9253057496 -0.3417190591 0 -2.4439564087 -2.1418135395 0.3619413118 0 -1.8841711103 0.9263015043 -1.9483976439 0 -1.3738612436 1.1805558903 1.7591291683 0 -4.7660553154 -1.9213446692 -0.1886963581 0 0.2100886943 2.0466172069 -1.5260969347 0 -0.7116559776 1.5559109429 -2.4186059386 0 0.9428578806 2.4211222807 0.8000791141 0 4.1966267049 -1.6888376697 -1.6371286725 0 4.8418692285 -1.3066040606 0.7738477591 0 3.9159641089 0.5964923118 -0.602257667 0 -1.019396865 -1.9504759287 -0.0620573951 0 -0.4251182131 1.6584145854 2.633218429 0 0.7470484864 2.2879098327 2.1528794775 0 2.4794458026 -1.2753517226 0.0755808512 0 -0.0057468695 -1.7563979033 0.7940253613 0 1.3402935684 -1.5310435517 0.3958092767 0 -3.6598188454 0.2375417371 0.8582386497 0 -4.2380628262 0.4749810835 -0.777952184 0 -2.5579441901 -1.8966538747 1.4310460052 0 -2.6879836937 -3.2049386083 0.2558893164 0 -2.5987139634 0.5442015939 -2.6696586677 0 -2.2515253676 0.6911897503 2.1587325978 0 -5.4978783125 -1.4024404544 -0.8112396239 0 -5.0588219575 -1.7869859102 0.8665147042 0 -4.8125417979 -2.9870453954 -0.4216259153 0 1.1208840219 2.5234682648 -1.8722303409 0 -0.5444958142 1.6465613696 -3.4861248148 0 1.8404407037 2.8938530577 0.4166347522 0 5.2108065938 -1.4283681333 -1.9538226807 0 3.5054924756 -1.4280121223 -2.4428458258 0 4.1513603433 -2.7694121366 -1.4782426119 0 4.6112744797 -0.7759361634 1.7012754359 0 4.8127280149 -2.3810393435 0.9731941335 0 5.8574092567 -1.0399141411 0.4668985582 0 4.9241528918 0.8648436706 -0.9317565845 0 3.2063265593 0.8940612774 -1.378335869 0 3.6867842563 1.1580725511 0.3061815997 0 -0.8226453499 -1.9844125383 -1.1298517487 0 -0.5745498287 1.5477769405 3.7015832411 0 1.487670143 2.6575066542 2.8531612543 0 -0.212213046 -1.6980662791 1.8604933892 Gaussian 16 9-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C21H25N)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 266.23139999999984 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;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/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4192,-1.4068,-.4673;-3.4161,.0517,-.1959;-2.1442,.7717,-.6004;-1.2091,1.2963,.3506;-.0144,1.9329,-.1302;3.8452,-.9253,-.3417;-2.444,-2.1418,.3619;-1.8842,.9263,-1.9484;-1.3739,1.1806,1.7591;-4.7661,-1.9213,-.1887;.2101,2.0466,-1.5261;-.7117,1.5559,-2.4186;.9429,2.4211,.8001;4.1966,-1.6888,-1.6371;4.8419,-1.3066,.7738;3.916,.5965,-.6023;-1.0194,-1.9505,-.0621;-.4251,1.6584,2.6332;.747,2.2879,2.1529;2.4794,-1.2754,.0756;-.0057,-1.7564,.794;1.3403,-1.531,.3958;-3.6598,.2375,.8582;-4.2381,.475,-.778;-2.5579,-1.8967,1.431;-2.688,-3.2049,.2559;-2.5987,.5442,-2.6697;-2.2515,.6912,2.1587;-5.4979,-1.4024,-.8112;-5.0588,-1.787,.8665;-4.8125,-2.987,-.4216;1.1209,2.5235,-1.8722;-.5445,1.6466,-3.4861;1.8404,2.8939,.4166;5.2108,-1.4284,-1.9538;3.5055,-1.428,-2.4428;4.1514,-2.7694,-1.4782;4.6113,-.7759,1.7013;4.8127,-2.381,.9732;5.8574,-1.0399,.4669;4.9242,.8648,-.9318;3.2063,.8941,-1.3783;3.6868,1.1581,.3062;-.8226,-1.9844,-1.1299;-.5746,1.5478,3.7016;1.4877,2.6575,2.8532;-.2122,-1.6981,1.8605; oldchk=/home/apulgar/almacen/pesticidas/G2-G4/terbinafine/gaussian/water/CONF24 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point terbinafine CONF24 water 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1215 A 1083 A 1083 1551 1215 79 79 1759.7914728219 47 47 47 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 -0.0518709910 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.483507 0.000000 2.527693 1.516491 0.000000 3.586113 2.591997 1.433206 0.000000 4.781162 3.887712 2.470916 1.436485 0.000000 7.281423 7.328122 6.230538 5.564165 4.807319 0.000000 1.476176 2.463264 3.082988 3.653176 4.769476 6.444235 0.000000 3.161209 2.486566 1.381481 2.424432 2.795557 6.231793 3.881283 0.000000 3.979274 3.044149 2.515582 1.422896 2.446123 6.007206 3.759704 3.751109 0.000000 1.468452 2.390705 3.781045 4.826620 6.118538 8.669991 2.396654 4.417114 4.992273 0.000000 5.120430 4.347204 2.832821 2.469570 1.418436 4.842407 5.305808 2.412337 3.748556 6.503489 0.000000 4.462733 3.810127 2.443942 2.825432 2.421817 5.588791 4.940190 1.411487 4.246514 5.788088 1.373673 0.000000 5.940257 5.060256 3.769870 2.469419 1.421308 4.574463 5.699374 4.216718 2.797493 7.240607 2.467448 3.721013 0.000000 7.710344 7.941021 6.880070 6.487161 5.755046 1.544211 6.949735 6.626609 7.127294 9.081943 5.464287 5.935515 5.780896 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1.087835 2.140905 4.078858 5.281193 2.392972 3.312832 5.589761 3.155358 5.929908 4.948284 5.294578 5.790659 6.315320 5.232957 6.635577 5.693241 5.597831 4.913421 5.148183 6.262235 6.383371 5.375458 5.076967 3.065418 3.749186 4.779750 0.000000 C21H25N 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 0 266.23139999999984 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;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/rA:47nN0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4476,-1.4209,.1928;3.4369,.0622,.2228;2.1578,.679,.755;1.2257,1.3809,-.0771;.0238,1.9009,.5133;-3.8187,-.9597,.1105;2.4826,-1.9773,-.7759;1.8878,.5556,2.1042;1.4007,1.5542,-1.4786;4.7995,-1.8617,-.1738;-.2107,1.728,1.9015;.7081,1.071,2.6831;-.9303,2.563,-.306;-4.1739,-1.9719,1.2213;-4.8055,-1.1117,-1.067;-3.901,.4772,.6737;1.0541,-1.8829,-.3331;.4547,2.1947,-2.245;-.7246,2.7079,-1.6562;-2.448,-1.2111,-.3584;.045,-1.5242,-1.1399;-1.3051,-1.3909,-.7149;3.6865,.4592,-.7697;4.2523,.3627,.8851;2.6022,-1.5198,-1.7721;2.7327,-3.0386,-.8858;2.5999,.0386,2.7386;2.2841,1.1604,-1.9622;5.5238,-1.4763,.5468;5.0985,-1.5146,-1.1775;4.8513,-2.9522,-.1615;-1.1269,2.1202,2.33;.5333,.9423,3.7455;-1.8335,2.9437,.1583;-5.1919,-1.786,1.5763;-3.4899,-1.8765,2.0686;-4.1207,-2.9975,.8469;-4.5721,-.4028,-1.8657;-4.7681,-2.1232,-1.4799;-5.8247,-.9178,-.7203;-4.9131,.6682,1.0429;-3.1985,.6147,1.4996;-3.6693,1.2125,-.1001;.8504,-2.1337,.704;.612,2.3039,-3.3124;-1.4629,3.2083,-2.2727;.2582,-1.2497,-2.1708; 0.4112465 0.1970219 0.1759468 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= 1083 RedAO= T EigKep= 1.01D-06 NBF= 1083 NBsUse= 1076 1.00D-06 EigRej= 9.32D-07 NBFU= 1076 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= 1204 1204 1204 1204 1204 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -870.257548183070 -870.308611686811 -0.051063503740 -870.308663496239 -0.000051809428 -870.308762132945 -0.000098636706 -870.308766053037 -0.000003920092 -870.308768311834 -0.000002258797 -870.308768349406 -0.000000037572 -870.308768362771 -0.000000013365 -870.308768363657 -0.000000000887 -870.308768363688 -0.000000000030 -870.308768363778 -0.000000000090 -870.308768364 11 8.658825159029e+02 -5.538745387390e+03 2.042806026396e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243739790 LenY= 4242262350 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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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 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 -0.743944 -0.207595 0.331213 0.667609 0.752002 -0.577033 -0.069828 -0.230264 -0.699733 -0.157215 -0.386165 -0.307681 -0.221184 -0.404990 -0.422848 -0.472747 -0.316046 -0.559066 -0.396443 0.097550 0.171390 0.223480 0.153644 0.173615 0.141783 0.169690 0.146949 0.163610 0.151900 0.141939 0.148199 0.158625 0.155926 0.149677 0.153752 0.159042 0.160412 0.162594 0.161562 0.153070 0.153970 0.188605 0.177500 0.139055 0.155278 0.153500 0.155642 -0.00000 0.5702 0.4316 -0.6708 0.9805 -112.3498 -139.1889 -125.9334 -8.1373 -6.9611 -0.9308 13.4742 -13.3648 -0.1094 -8.1373 -6.9611 -0.9308 4.2114 -21.8388 1.7559 -7.6383 -11.8945 1.0983 7.5218 11.5305 -8.6652 7.2904 -5685.8926 -2394.2801 -1368.6850 -53.1642 -48.9267 -116.3037 -14.2548 -10.2914 -34.3528 -1385.5127 -1272.8853 -634.5357 9.0415 -17.1804 -25.2102 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-326 APULGAR 2022-12-09T00:00:00.000 0 Single Point terbinafine CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-870.3087684 RMSD=6.888e-09 Dipole=-0.2230847,0.1113215,0.2943642 Quadrupole=9.8759205,-9.7157876,-0.1601329,7.0910028,-3.8997105,-1.3942284 PG=C01 [X(C21H25N1)] 0 -3.4192316855 -1.4067516582 -0.4672856955 0 -3.4160626883 0.0517089844 -0.1958541193 0 -2.1442102431 0.7717384326 -0.6004433864 0 -1.2090520644 1.2962927106 0.3505566175 0 -0.0144126785 1.9328697537 -0.1301669773 0 3.8451722999 -0.9253057496 -0.3417190591 0 -2.4439564087 -2.1418135395 0.3619413118 0 -1.8841711103 0.9263015043 -1.9483976439 0 -1.3738612436 1.1805558903 1.7591291683 0 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