Gaussian 16 GINC-HAMILTON11 APULGAR Optimization polyoxin CONF52 water EM64L-G16RevC.01 28-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 59 59 133 133 914 (5D, 7F) 6-311+G(d,p) 171 171 C1[X(C17H24N5O13)] C1[X(C17H24N5O13)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 482.2075999999998 -1 1 AuxInfo=1/0/N:19,23,25,33,34,30,20,31,28,29,21,32,27,22,35,26,17,18,15,16,14,11,2,9,8,3,10,7,1,13,6,12;24,4,5/E:;(2,3)/CRV:1.3,2.3,3.3,6.3,12.3,13.3,15.3,16.3,27.1,28.1,29.1,30.1,31.1;1.2,2.1,3.1/rA:59nO1OOO1O1O1O1OOO1OOO1NNNNNC3CCCC3C2C3C3C3CCC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s2s19;s3s20;s1s14s21;s15s19;s4s5;s14;s6s14s16;s7s15;s17s27;s8s28;s25;s9s29;s10s16s30;s11s30;s12s31;s12s13s18;s19;s20;s21;s22;s23;s15;s2;s3;s25;s28;s29;s16;s31;s17;s17;s33;s33;s34;s34;s8;s9;s11;s18;s18;/rC:-1.4714,2.1534,-.2513;-3.9994,2.276,1.5597;-4.8386,1.0968,-.931;2.4691,1.2002,-1.0015;4.0292,-.2919,-1.8259;-3.666,1.6452,-3.6577;-.3709,-3.0592,1.4806;2.8013,-2.2368,.707;4.565,-.3531,1.3961;-.6474,-1.31,-5.2706;.9397,-1.7913,-1.3489;2.8186,1.5465,2.4599;.7922,1.4627,3.4602;-1.9666,1.012,-2.2752;-.685,-.9937,2.3644;-2.0846,.2282,-4.4389;1.9984,-3.3316,3.0849;1.1889,2.8323,1.6997;-2.4301,.5388,1.8386;-3.6883,.9624,1.1379;-3.5535,.8534,-.3808;-2.4821,1.8184,-.9919;-1.8993,-.6779,1.7536;3.2485,.4472,-1.4021;-.9219,.1776,-2.0688;-2.6364,1.0059,-3.4517;.0417,-2.1033,2.1306;1.4497,-2.0493,2.7189;2.3701,-1.3341,1.7034;-.43,-.6674,-3.0007;3.6226,-.7441,2.3724;-1.0178,-.6387,-4.3122;.6823,-1.6403,-2.7293;3.3441,.4693,3.2388;1.5374,1.9026,2.5968;-1.9223,1.2956,2.428;-4.5027,.2785,1.423;-3.2582,-.1875,-.5782;-3.0286,2.6588,-1.4686;-2.3546,-1.4781,1.1849;-.2307,-.2431,2.8748;-4.7979,2.5502,1.0963;-4.7366,1.3448,-1.8594;-.5083,.234,-1.0697;1.401,-1.4388,3.6235;1.8107,-.5167,1.2338;-2.5584,.2464,-5.3351;4.05,-1.5021,3.0444;1.4071,-3.7596,3.786;1.9869,-3.9491,2.2833;1.6146,-1.3059,-3.1894;.4412,-2.6059,-3.1864;2.6885,.2151,4.0696;4.2819,.8275,3.6655;2.2426,-2.1255,-.0796;4.648,-1.0877,.7762;.171,-2.1993,-.9316;1.7943,3.0434,.9229;.2113,3.0489,1.5917; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6516468/Gau-3209000.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6516468/" chk=opt-b3lyp-pople.chk #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 polyoxin CONF52 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 48 49 50 51 52 53 54 55 56 57 58 59 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 2 2 3 3 4 4 4 5 5 6 7 8 8 9 9 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 23 25 25 27 28 28 29 29 30 30 31 31 33 33 34 34 22 20 42 21 43 24 46 58 24 56 26 27 29 55 31 56 32 33 57 34 35 35 22 25 26 23 27 41 26 32 47 28 49 50 35 58 59 20 23 36 21 37 22 38 39 40 30 44 28 29 45 31 46 32 33 34 48 51 52 53 54 1.297 1.4143 0.9631 1.4189 0.9664 1.1555 2.8944 2.7487 1.1555 2.7905 1.2294 1.2274 1.412 0.9712 1.4121 0.9647 1.2273 1.4123 0.9651 1.4294 1.3368 1.2224 1.6009 1.3529 1.3539 1.3955 1.3468 1.015 1.3724 1.3804 1.014 1.442 1.012 1.0119 1.338 1.0073 1.0072 1.5012 1.3301 1.0854 1.5285 1.1011 1.5661 1.0998 1.11 1.0821 1.3507 1.0827 1.527 1.5459 1.0924 1.5376 1.0962 1.4376 1.5024 1.5168 1.0995 1.092 1.0952 1.0885 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 20 21 24 24 46 24 29 31 33 34 22 22 25 23 23 27 26 26 32 28 28 49 35 35 58 20 20 23 2 2 2 19 19 21 3 3 3 20 20 22 1 1 1 14 14 21 15 15 19 14 14 30 6 6 14 7 7 15 17 17 17 27 27 29 8 8 8 28 28 31 25 25 32 9 9 9 29 29 34 10 10 16 11 11 11 30 30 51 12 12 12 31 31 53 12 12 13 4 5 4 2 3 4 4 4 5 8 9 11 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 46 56 58 42 43 46 58 58 56 55 56 57 35 25 26 26 27 41 41 32 47 47 49 50 50 58 59 59 23 36 36 19 21 37 21 37 37 20 22 38 22 38 38 14 21 39 21 39 39 19 40 40 30 44 44 14 16 16 15 28 28 27 29 45 29 45 45 28 31 46 31 46 46 32 33 33 29 34 48 34 48 48 16 30 30 30 51 52 51 52 52 31 53 54 53 54 54 13 18 18 29 9 18 107.6543 108.7187 91.9831 147.7052 78.5371 89.4377 108.8178 106.91 108.825 119.8259 115.9171 122.6542 120.7866 125.4493 116.241 117.0703 126.9103 115.962 116.9616 109.243 109.7075 106.5017 120.406 118.3056 117.1025 124.246 116.6729 119.0625 107.8909 112.458 109.6898 111.7022 108.889 106.1569 107.0453 111.261 109.6336 113.8327 105.6307 109.2342 109.6888 118.0024 115.6763 102.8668 101.2853 107.2906 121.7555 115.3916 122.823 124.1811 113.803 122.0125 123.8933 120.7213 115.3845 123.5156 122.7939 113.6703 114.6554 110.5862 107.6867 108.1959 107.3195 108.1754 110.4605 107.6754 109.283 112.1262 108.8204 108.4191 117.9075 123.3714 118.7167 110.4275 107.2133 110.7314 113.9494 108.5446 105.8926 120.3381 125.3155 114.3455 112.3788 106.7933 110.717 110.9535 109.4236 106.3862 111.045 111.7433 106.3706 111.0831 109.1672 107.2154 124.1028 111.4724 124.3888 131.0805 111.2837 123.1578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A101 A102 4 4 24 24 5 5 7 7 -1 -2 181.0486 estimate D2E/DX2|estimate D2E/DX2 179.1393 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 42 42 42 43 43 43 46 58 24 58 24 46 24 55 55 55 56 56 56 31 57 57 57 35 35 35 34 34 25 25 25 26 26 26 22 22 26 26 22 22 25 25 27 27 41 41 23 23 41 41 32 32 47 47 26 26 47 47 49 49 49 50 50 50 58 58 59 59 35 59 23 23 23 36 36 36 20 20 36 36 2 2 2 19 19 19 37 37 37 3 3 3 20 20 20 38 38 38 14 14 44 44 7 7 7 15 15 15 17 17 17 27 27 27 45 45 45 8 8 8 28 28 28 46 46 46 8 28 31 25 25 33 33 25 25 25 32 32 32 9 9 9 29 29 29 48 48 48 2 2 2 3 3 3 4 4 4 4 4 4 5 8 8 8 9 9 9 9 11 11 11 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 20 20 20 21 21 21 5 5 46 46 58 58 56 29 29 29 31 31 31 56 33 33 33 34 34 34 35 35 22 22 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 27 27 27 27 26 26 26 26 32 32 32 32 28 28 28 28 28 28 35 35 35 35 58 58 20 20 20 20 20 20 23 23 23 23 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 30 30 30 30 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 46 46 46 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 19 21 37 20 22 38 56 56 29 29 18 18 9 28 31 46 29 34 48 5 30 51 52 31 53 54 13 18 1 21 39 1 21 39 30 44 30 44 6 16 6 16 19 40 19 40 7 28 7 28 6 14 6 14 10 30 10 30 27 29 45 27 29 45 12 13 12 13 4 4 2 21 37 2 21 37 15 40 15 40 3 22 38 3 22 38 3 22 38 1 14 39 1 14 39 1 14 39 32 33 32 33 17 29 45 17 29 45 8 31 46 8 31 46 8 31 46 9 34 48 9 34 48 9 34 48 4 4 4 10 16 10 16 11 51 52 11 51 52 12 53 54 12 53 54 12 53 54 178.9991 55.3643 -62.5223 160.1112 35.1659 -85.7727 -32.8829 39.5419 20.7631 -128.1084 -99.5154 -24.2735 -33.4728 98.4185 -138.8419 -21.2726 -47.7244 -172.3956 72.5307 121.8207 65.6634 -172.4511 -57.0351 109.4032 -15.236 -131.932 8.3168 -173.7861 36.9478 -89.4395 159.6771 -152.1824 81.4303 -29.4531 173.9402 -5.3924 2.8868 -176.4458 2.4713 -177.8602 172.9084 -7.4231 -166.9398 11.1236 -0.0873 177.976 -10.2612 168.144 -177.016 1.3892 -173.1033 7.2168 2.0392 -177.6407 177.7203 -1.9657 2.6202 -177.0658 -60.3644 176.9907 58.9883 56.034 -66.6109 175.3867 12.2057 -169.9042 168.558 -13.552 62.1508 -94.4763 174.8838 -61.0245 55.894 -6.7014 117.3903 -125.6912 176.1885 -1.7295 -2.191 179.891 -66.3193 57.0523 176.8909 172.1949 -64.4335 55.4051 53.6358 177.0075 -63.1539 149.9953 -89.149 17.1911 28.9487 149.8043 -103.8555 -88.8321 32.0236 138.3637 2.706 -176.5173 -178.0142 2.7625 -30.809 93.1176 -150.3668 150.7727 -85.3007 31.215 44.2232 -75.878 164.193 -82.1137 157.785 37.856 161.9264 41.8251 -78.1039 45.9672 166.6954 -75.5915 167.6768 -71.595 46.1181 -72.1604 48.5679 166.2809 -50.5407 -171.2377 66.5598 177.2657 -3.0665 -3.474 176.1939 13.6169 -105.8713 137.0414 -165.6005 74.9113 -42.1759 59.9614 -175.0272 -57.0043 -62.5465 62.4649 -179.5123 178.2247 -56.764 61.2589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 949 A 914 A 1452 949 4296.4924824498 59 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= 914 RedAO= T EigKep= 1.42D-06 NBF= 914 NBsUse= 913 1.00D-06 EigRej= 5.08D-07 NBFU= 913 Berny optimization. local minimum Step number 46 out of a maximum of 321 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00089 0.00273 0.00314 0.00378 0.00468 0.00559 0.00606 0.00733 0.00846 0.00957 0.01016 0.01076 0.01111 0.01234 0.01319 0.01488 0.01512 0.01600 0.01621 0.01691 0.01741 0.01817 0.01909 0.02012 0.02057 0.02105 0.02196 0.02247 0.02320 0.02449 0.02510 0.02576 0.02627 0.02649 0.02935 0.03122 0.03311 0.03810 0.03936 0.04447 0.04607 0.04718 0.04743 0.04846 0.04982 0.05175 0.05380 0.05532 0.05666 0.05732 0.05763 0.05999 0.06296 0.06360 0.06545 0.07174 0.07196 0.07510 0.07896 0.08111 0.08655 0.08783 0.08956 0.09301 0.10131 0.10593 0.11472 0.11949 0.12016 0.12824 0.13312 0.14289 0.14388 0.14904 0.15692 0.15869 0.15908 0.15978 0.15992 0.16004 0.16011 0.16094 0.16186 0.16495 0.16710 0.17031 0.17266 0.17355 0.18136 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A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 2.49369 2.71896 1.82554 2.72229 1.83550 2.19279 5.61077 4.34871 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0.00022 -0.00011 -0.00006 -0.00009 -0.00012 -0.00007 -0.00009 -0.00010 -0.00005 -0.00008 2.49377 2.71885 1.82553 2.72221 1.83550 2.19278 5.61121 4.35032 2.19301 4.95333 2.34602 2.34776 2.70452 1.84429 2.70803 1.83125 2.34512 2.69749 1.83382 2.73793 2.57040 2.32699 3.03784 2.57985 2.57967 2.65353 2.55237 1.92667 2.60866 2.62972 1.91868 2.75570 1.92038 1.92049 2.53829 1.90970 1.93223 2.84200 2.52141 2.05037 2.89346 2.07543 2.97836 2.06959 2.08163 2.04454 2.56484 2.04542 2.89928 2.93312 2.06090 2.91273 2.06481 2.72321 2.85039 2.87841 2.07306 2.06570 2.06960 2.05599 2.05869 1.87022 1.88054 1.45101 2.52455 1.22700 1.66512 1.87184 1.85542 1.92179 2.06926 2.04518 2.10349 2.10826 2.18246 2.02938 2.04207 2.20711 2.02564 2.04411 1.90194 1.89688 1.86414 2.03513 2.07218 2.01295 2.17353 2.01843 2.08944 1.88341 1.95702 1.89234 1.95921 1.92171 1.84926 1.86460 1.92264 1.90008 2.01180 1.85264 1.90830 1.92394 2.06733 2.00281 1.79577 1.76915 1.87072 2.12128 2.00356 2.15755 2.15987 1.99198 2.13128 2.15781 2.11222 2.01316 2.15331 2.12979 1.99941 1.98939 1.93154 1.88836 1.88426 1.88041 1.88686 1.93301 1.88083 1.88439 1.96911 1.90821 1.88581 2.06323 2.15801 2.06175 1.91171 1.87405 1.91607 1.98489 1.90600 1.87002 2.09366 2.18874 2.00075 1.96812 1.85841 1.92949 1.93163 1.90662 1.86660 1.92969 1.92612 1.84837 1.94746 1.90681 1.90249 2.15049 1.94520 2.18705 2.38332 2.10196 2.48626 3.15589 3.13107 3.08775 0.92124 -1.11433 2.92053 0.72345 -1.36890 -0.57988 0.14003 0.35077 -2.37711 -1.28044 -0.51924 -0.62812 1.70737 -2.41431 -0.38132 -0.62956 -2.79275 1.46316 2.06320 1.19311 -2.96842 -0.94695 1.79184 -0.37120 -2.42778 0.32095 -2.85108 0.67824 -1.54256 2.80675 -2.70561 1.35678 -0.57709 2.98486 -0.14504 0.08622 -3.04367 0.07290 -3.06644 2.96344 -0.17590 -2.93837 0.16195 -0.06310 3.03722 -0.14579 2.95724 -3.01931 0.08372 -2.97654 0.16287 0.04025 -3.10353 3.08378 -0.04818 0.06816 -3.06381 -1.01566 3.13985 1.07558 1.00966 -1.11802 3.10089 0.27302 -2.89977 2.80565 -0.36715 1.26103 -1.29221 3.13144 -0.98655 1.06909 -0.07478 2.09041 -2.13714 3.05537 -0.04123 -0.01913 -3.11573 -1.11297 1.02941 -3.13861 3.04655 -1.09426 1.02091 0.94835 3.09073 -1.07729 2.52786 -1.62886 0.22820 0.41674 2.54320 -1.88292 -1.66797 0.45850 2.31556 0.03675 -3.08299 -3.11745 0.04600 -0.67406 1.47949 -2.76977 2.50552 -1.62412 0.40981 0.72928 -1.38069 2.80362 -1.45899 2.71422 0.61536 2.79446 0.68449 -1.41438 0.77923 2.87598 -1.31963 2.91869 -1.26774 0.81982 -1.25283 0.84392 2.93149 -0.83903 -2.94332 1.19072 3.09744 -0.05439 -0.06478 3.06658 0.17147 -1.90816 2.32429 -2.94829 1.25527 -0.79547 1.12178 -3.01068 -0.90576 -0.99610 1.15462 -3.02364 -3.10397 -0.95325 1.15167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000018 0.001216 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.682537e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 2 2 3 3 4 4 4 5 5 6 7 8 8 9 9 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 23 25 25 27 28 28 29 29 30 30 31 31 33 33 34 34 22 20 42 21 43 24 46 58 24 56 26 27 29 55 31 56 32 33 57 34 35 35 22 25 26 23 27 41 26 32 47 28 49 50 35 58 59 20 23 36 21 37 22 38 39 40 30 44 28 29 45 31 46 32 33 34 48 51 52 53 54 1.3196 1.4388 0.966 1.4406 0.9713 1.1604 2.9691 2.3012 1.1605 2.6221 1.2415 1.2424 1.4311 0.976 1.433 0.9691 1.241 1.4274 0.9704 1.4489 1.3602 1.2314 1.6076 1.3652 1.3651 1.4042 1.3507 1.0196 1.3804 1.3916 1.0153 1.4582 1.0162 1.0163 1.3432 1.0106 1.0225 1.5039 1.3343 1.085 1.5311 1.0983 1.576 1.0952 1.1016 1.0819 1.3573 1.0824 1.5342 1.5521 1.0906 1.5414 1.0927 1.4411 1.5084 1.5232 1.097 1.0931 1.0952 1.088 1.0894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 20 21 24 24 46 24 29 31 33 34 22 22 25 23 23 27 26 26 32 28 28 49 35 35 58 20 20 23 2 2 2 19 19 21 3 3 3 20 20 22 1 1 1 14 14 21 15 15 19 14 14 30 6 6 14 7 7 15 17 17 17 27 27 29 8 8 8 28 28 31 25 25 32 9 9 9 29 29 34 10 10 16 11 11 11 30 30 51 12 12 12 31 31 53 12 12 13 4 5 4 2 3 4 4 4 5 8 9 11 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 46 56 58 42 43 46 58 58 56 55 56 57 35 25 26 26 27 41 41 32 47 47 49 50 50 58 59 59 23 36 36 19 21 37 21 37 37 20 22 38 22 38 38 14 21 39 21 39 39 19 40 40 30 44 44 14 16 16 15 28 28 27 29 45 29 45 45 28 31 46 31 46 46 32 33 33 29 34 48 34 48 48 16 30 30 30 51 52 51 52 52 31 53 54 53 54 54 13 18 18 29 9 18 107.1539 107.7463 83.1367 144.6942 70.3164 95.3862 107.2485 106.3051 110.1088 118.5573 117.1785 120.524 120.7952 125.0432 116.274 117.0016 126.4596 116.0617 117.1186 108.9761 108.6843 106.8081 116.6011 118.7257 115.3267 124.5333 115.6494 119.7154 107.9099 112.1282 108.4198 112.2585 110.1051 105.9574 106.8328 110.1593 108.8635 115.2688 106.1497 109.3387 110.2335 118.4488 114.7548 102.8872 101.363 107.1871 121.5422 114.795 123.6175 123.7518 114.133 122.1117 123.6325 121.0229 115.3445 123.3746 122.0268 114.5605 113.9847 110.6678 108.1956 107.9619 107.7402 108.1056 110.758 107.765 107.9654 112.8174 109.3332 108.0489 118.2133 123.6453 118.1301 109.5317 107.379 109.7813 113.7235 109.2091 107.1421 119.9578 125.4052 114.6344 112.7645 106.4814 110.5513 110.6738 109.2405 106.9487 110.5632 110.3554 105.9042 111.5822 109.2538 109.0045 123.2149 111.4509 125.3089 136.5593 120.4238 142.4825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A101 4 24 5 7 -1 180.8237 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 42 42 42 43 43 43 46 58 24 58 24 46 24 55 55 55 56 56 56 31 57 57 57 35 35 35 34 34 25 25 25 26 26 26 22 22 26 26 22 22 25 25 27 27 41 41 23 23 41 41 32 32 47 47 26 26 47 47 49 49 49 50 50 50 58 58 59 59 35 59 23 23 23 36 36 36 20 20 36 36 2 2 2 19 19 19 37 37 37 3 3 3 20 20 20 38 38 38 14 14 44 44 7 7 7 15 15 15 17 17 17 27 27 27 45 45 45 8 8 8 28 28 28 46 46 46 8 28 31 25 25 33 33 25 25 25 32 32 32 9 9 9 29 29 29 48 48 2 2 2 3 3 3 4 4 4 4 4 4 5 8 8 8 9 9 9 9 11 11 11 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 20 20 20 21 21 21 5 5 46 46 58 58 56 29 29 29 31 31 31 56 33 33 33 34 34 34 35 35 22 22 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 27 27 27 27 26 26 26 26 32 32 32 32 28 28 28 28 28 28 35 35 35 35 58 58 20 20 20 20 20 20 23 23 23 23 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 30 30 30 30 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 46 46 46 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 34 34 19 21 37 20 22 38 56 56 29 29 18 18 9 28 31 46 29 34 48 5 30 51 52 31 53 54 13 18 1 21 39 1 21 39 30 44 30 44 6 16 6 16 19 40 19 40 7 28 7 28 6 14 6 14 10 30 10 30 27 29 45 27 29 45 12 13 12 13 4 4 2 21 37 2 21 37 15 40 15 40 3 22 38 3 22 38 3 22 38 1 14 39 1 14 39 1 14 39 32 33 32 33 17 29 45 17 29 45 8 31 46 8 31 46 8 31 46 9 34 48 9 34 48 9 34 48 4 4 4 10 16 10 16 11 51 52 11 51 52 12 53 54 12 53 54 12 53 176.9232 52.7882 -63.8421 167.328 41.4439 -78.4382 -33.2457 7.9554 20.1538 -136.1997 -73.2639 -29.7105 -35.9652 97.8294 -138.3276 -21.8463 -36.0634 -160.0041 83.8428 118.191 68.3915 -170.0459 -54.223 102.683 -21.2496 -139.0811 18.3713 -163.3714 38.8599 -88.38 160.8162 -155.0098 77.7502 -33.0536 171.0322 -8.3001 4.9418 -174.3906 4.1742 -175.7012 169.8001 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0886913942 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 C17H24N5O13(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 482.2075999999998 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 482.2075999999998 AuxInfo=1/0/N:19,23,25,33,34,30,20,31,28,29,21,32,27,22,35,26,17,18,15,16,14,11,2,9,8,3,10,7,1,13,6,12;24,4,5/E:;(2,3)/CRV:1.3,2.3,3.3,6.3,12.3,13.3,15.3,16.3,27.1,28.1,29.1,30.1,31.1;1.2,2.1,3.1/rA:59nO1OOO1O1O1O1OOO1OOO1NNNNNC3CCCC3C2C3C3C3CCC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s2s19;s3s20;s1s14s21;s15s19;s4s5;s14;s6s14s16;s7s15;s17s27;s8s28;s25;s9s29;s10s16s30;s11s30;s12s31;s12s13s18;s19;s20;s21;s22;s23;s15;s2;s3;s25;s28;s29;s16;s31;s17;s17;s33;s33;s34;s34;s8;s9;s11;s18;s18;/rC:1.8047,-1.3212,-1.5925;2.8745,-4.0477,-.4357;4.6898,-2.0112,.4657;-1.0175,1.8778,-2.1138;-2.3357,3.5464,-1.1844;5.283,.635,-.6691;-1.1682,-.2864,2.9623;-3.2748,1.5139,1.1567;-4.5911,1.2444,-1.1441;3.0301,4.2894,.8597;-.5616,1.9592,1.0842;-3.1065,-.9784,-2.1479;-2.0894,-2.7561,-1.1446;2.9886,.5223,-.5962;-.9694,-1.9696,1.4322;4.0992,2.4745,-.0147;-4.052,-.5878,2.7485;-.9081,-1.2688,-2.4193;1.0702,-2.9404,.6512;2.5654,-3.0917,.5942;3.2756,-1.7537,.3712;2.9443,-1.0352,-.9919;.4226,-2.1405,1.5005;-1.6813,2.7051,-1.6432;1.8302,1.0833,-.141;4.1832,1.1656,-.445;-1.668,-1.023,2.0956;-3.1319,-.8863,1.6573;-3.2035,.2132,.564;1.7544,2.3289,.3928;-4.4222,.0529,-.3661;2.956,3.1228,.443;.488,2.9187,.9615;-4.3011,-1.1126,-1.3392;-2.0239,-1.7423,-1.8403;.5136,-3.4889,-.1016;2.9425,-3.4779,1.5507;2.9769,-1.1078,1.2036;3.8372,-1.1222,-1.6311;.9159,-1.5477,2.2592;-1.4453,-2.4437,.6651;3.8372,-4.0998,-.4964;5.1564,-1.2281,.1304;.963,.4418,-.2302;-3.4336,-1.8324,1.2066;-2.301,.1718,-.0504;4.9791,2.9742,.0683;-5.3186,-.1244,.2409;-3.9853,-1.3226,3.4473;-3.7548,.2736,3.1985;.1078,3.7133,.3142;.707,3.3754,1.9326;-4.3014,-2.0689,-.8203;-5.138,-1.087,-2.0363;-2.3712,1.8829,1.1544;-4.3482,1.9834,-.5662;-.3412,1.3095,1.7706;-.9498,-.3247,-2.7773;-.0007,-1.5549,-2.0447; 0.1555916 0.0938049 0.0759925 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= 946 941 946 946 946 MxSgAt= 59 MxSgA2= 59. 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= 914 RedAO= T EigKep= 1.48D-06 NBF= 914 NBsUse= 913 1.00D-06 EigRej= 4.84D-07 NBFU= 913 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= 947 947 947 947 947 MxSgAt= 59 MxSgA2= 59. 1 -3.03417815e+00 6.78008686e-01 8.93235066e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 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 0.014212310 0.006631029 0.011005163 -0.003598147 0.011631909 0.005196945 -0.009965512 0.001687851 -0.002748444 -0.007782663 0.006634274 0.005022556 0.008025971 -0.008265692 -0.003618608 -0.016409282 0.009452253 -0.001371211 -0.004523656 -0.013066965 -0.010033532 0.004108450 -0.007256304 -0.007350096 0.008644051 0.003040338 -0.006660705 0.005785425 -0.011034259 -0.016503564 0.004216815 -0.001983223 0.011096555 0.008456508 0.002815903 -0.006037175 -0.008995688 -0.006720378 0.009087450 0.001210246 0.002231486 0.001556712 0.000468339 0.004288170 0.002722584 -0.002606703 0.000232201 -0.007193864 0.004170388 -0.006443064 0.003618043 -0.002624434 0.007441040 -0.005713110 -0.000224052 0.001535043 0.004655547 0.003807142 -0.012723496 0.000042008 0.007794477 -0.006509629 0.005358822 -0.013356819 0.002714456 -0.010399187 -0.004492278 -0.002540828 -0.002771333 -0.001337644 0.000589124 0.000356963 0.005378469 -0.002788487 0.006721591 0.004959614 -0.002350886 0.000037553 0.004288724 0.006686315 0.006329478 -0.000327228 0.005167509 0.003095570 -0.003586232 0.009828448 0.004589103 0.001311124 -0.001450214 -0.002989061 -0.005057322 -0.002929733 0.010229229 0.000386729 0.004345777 0.013271795 0.000697940 -0.000710528 -0.009662260 0.005272127 -0.006085649 0.008760449 -0.003261382 0.002994749 -0.001690748 -0.000555017 0.001372946 -0.001239165 -0.000655116 0.001773904 -0.000919382 -0.000895150 0.002025121 -0.000792403 0.000628392 -0.001759879 0.000938057 0.001243246 -0.000883967 -0.000197283 0.001753732 0.002477201 0.000917310 -0.002234444 0.001310393 -0.001330193 0.000119248 0.000595661 -0.003752553 0.000144026 -0.000518673 -0.000122717 -0.000333258 0.000449725 -0.001163419 0.001843700 -0.000511133 -0.000357008 -0.000723504 0.000119399 -0.000941116 0.000500529 -0.000100736 -0.001789382 -0.001750270 -0.001516581 0.002483886 0.000168537 -0.001418615 -0.003501332 0.001354653 0.001215621 0.000272455 -0.000755726 -0.000363821 -0.000262972 -0.002186689 0.001392391 -0.001345574 0.000611503 0.000478946 -0.001739693 -0.001119658 0.000944243 -0.002772853 -0.000243204 -0.000965644 -0.003253013 -0.001623241 -0.000881636 0.003665829 0.002541281 -0.001489151 -0.001536386 -0.002879376 -0.000834258 0.000727688 0.016503564 0.005209912 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1914.88629878145 -1914.88630815683 -0.000009375380 -1914.88630819978 -0.000000042950 -1914.88630825051 -0.000000050726 -1914.88630826849 -0.000000017987 -1914.88630826997 -0.000000001480 -1914.88630826983 0.000000000142 -1914.88630826994 -0.000000000113 -1914.88630827 8 1.907741666183e+03 -1.319118563202e+04 5.031558040425e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413758540 LenY= 1412856990 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) PT963500.100S Thu Nov 7 22:19:20 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O O O O O O O O O O N N N N N 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 -0.699558 -0.317211 -0.373999 -0.148107 -0.235782 -0.507932 -0.479082 -0.399532 -0.300526 -0.516408 -0.338333 -0.111392 -0.441957 -0.050204 0.016296 -0.411007 -0.499187 -0.335424 -0.123992 -0.652404 0.193072 -0.102108 -0.127798 0.418928 -0.092365 0.509862 -0.236699 -0.294430 0.353899 0.301177 -0.390609 0.263417 -0.804294 -0.163320 0.065807 0.184970 0.198430 0.179869 0.186715 0.177159 0.354305 0.291916 0.302166 0.203842 0.192294 0.204031 0.412337 0.188372 0.267976 0.271991 0.205684 0.184027 0.194512 0.204820 0.385427 0.294750 0.299483 0.305613 0.340516 -1.00000 -19.20439 -19.20411 -19.16903 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1.28133 1.28594 1.29160 1.29769 1.30138 1.31272 1.31563 1.32011 1.32358 1.32876 1.33191 1.33529 1.34460 1.35288 1.35703 1.35978 1.37233 1.38026 1.38687 1.39513 1.40430 1.40595 1.41178 1.41665 1.42161 1.42688 1.43206 1.44032 1.44460 1.44820 1.45810 1.46286 1.47484 1.47967 1.48278 1.49214 1.49956 1.50932 1.52157 1.52408 1.53519 1.53628 1.54801 1.55813 1.56404 1.57026 1.57564 1.57784 1.59405 1.59445 1.59775 1.60673 1.61113 1.62010 1.62318 1.62566 1.62943 1.63778 1.63915 1.64965 1.65455 1.65712 1.66117 1.66624 1.67308 1.67979 1.68544 1.68582 1.68881 1.69440 1.70368 1.71142 1.71481 1.71576 1.72040 1.72931 1.73187 1.74395 1.75557 1.75673 1.75882 1.76428 1.77361 1.77541 1.78259 1.78901 1.79900 1.80344 1.80436 1.81810 1.81947 1.82364 1.83582 1.84501 1.85089 1.85365 1.86076 1.86629 1.87248 1.87442 1.87943 1.89430 1.90620 1.90961 1.91821 1.92483 1.92591 1.93422 1.93672 1.94507 1.95182 1.95848 1.96187 1.97054 1.97682 1.98653 1.98888 2.00311 2.01349 2.02152 2.02332 2.02427 2.03792 2.04365 2.05306 2.06410 2.06832 2.07518 2.08172 2.09019 2.09918 2.10404 2.11268 2.12431 2.12948 2.13091 2.13814 2.15629 2.15714 2.17308 2.18066 2.18749 2.19212 2.20361 2.21389 2.22929 2.24221 2.24565 2.25011 2.25994 2.27492 2.28368 2.29490 2.29785 2.31338 2.32633 2.32794 2.33481 2.34679 2.35777 2.37118 2.39526 2.41145 2.42567 2.44385 2.45958 2.47657 2.49131 2.49890 2.51633 2.52492 2.53207 2.53357 2.53943 2.55810 2.55914 2.56820 2.57426 2.58219 2.58470 2.60128 2.61689 2.62499 2.63178 2.64473 2.65142 2.65444 2.66103 2.67787 2.68496 2.69457 2.69824 2.70209 2.71158 2.72422 2.73173 2.73653 2.74770 2.75071 2.76030 2.76404 2.76653 2.78210 2.78501 2.79254 2.79784 2.80247 2.81388 2.81650 2.82812 2.83421 2.83675 2.84291 2.85274 2.85703 2.85856 2.86676 2.87246 2.87640 2.87911 2.88727 2.89278 2.89921 2.90318 2.91087 2.92001 2.92240 2.92957 2.93386 2.93993 2.94391 2.95230 2.95461 2.96267 2.96516 2.97083 2.97776 2.98659 2.99329 3.00276 3.00738 3.02029 3.02506 3.02667 3.03109 3.03717 3.05290 3.06063 3.06245 3.06986 3.07811 3.08515 3.09201 3.10186 3.10495 3.11941 3.12748 3.14354 3.14670 3.15402 3.15545 3.15962 3.17082 3.17298 3.18113 3.18179 3.18817 3.19563 3.20325 3.21089 3.21441 3.22563 3.23399 3.25214 3.25658 3.25820 3.27425 3.27782 3.28532 3.30493 3.30858 3.32703 3.33509 3.33626 3.36198 3.36412 3.37088 3.37441 3.38997 3.39339 3.40042 3.41549 3.43550 3.44317 3.45042 3.47045 3.49098 3.50207 3.51369 3.52492 3.58837 3.59540 3.60924 3.61481 3.66937 3.67431 3.68986 3.69865 3.70795 3.71104 3.73347 3.76173 3.80546 3.83118 3.86762 3.87203 3.87745 3.88375 3.88941 3.89463 3.90810 3.91325 3.92094 3.92734 3.93585 3.94064 3.96169 3.98077 4.00363 4.01650 4.02097 4.04915 4.06941 4.06986 4.08628 4.10213 4.12319 4.13868 4.15459 4.16722 4.17848 4.20437 4.26128 4.27973 4.29533 4.32274 4.34404 4.37124 4.70134 4.74371 4.79753 4.82840 4.83420 4.86172 4.88277 4.91542 5.03181 5.04964 5.06180 5.06620 5.07994 5.09442 5.09715 5.10522 5.12528 5.14977 5.15849 5.16857 5.19108 5.19501 5.21319 5.21615 5.22389 5.24616 5.27086 5.28410 5.28998 5.37626 5.40442 5.43992 5.44628 5.45941 5.46321 5.51854 5.65317 5.65715 5.67934 5.68357 5.69414 5.70775 5.75172 5.77254 5.83036 5.83623 5.84905 5.87433 5.93876 23.73332 23.74931 23.80275 23.80923 23.82326 23.83200 23.85146 23.86022 23.86463 23.86937 23.88635 23.90359 23.91765 23.93601 24.17244 24.26663 24.45214 35.59795 35.62814 35.63595 35.64142 35.66853 49.91667 49.93174 49.93540 49.95711 49.96280 49.96593 49.99772 50.01424 50.02295 50.04483 50.05068 50.06309 50.09888 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O O O O O O O O O O N N N N N 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 -0.711706 -0.328509 -0.381747 -0.151019 -0.220978 -0.499696 -0.485323 -0.358049 -0.314523 -0.512049 -0.313838 -0.114220 -0.425359 -0.027046 0.056674 -0.397392 -0.490060 -0.389299 -0.075776 -0.702340 0.235647 -0.125179 -0.224382 0.406503 -0.059066 0.489936 -0.263631 -0.236551 0.250325 0.391332 -0.343037 0.276117 -0.934037 -0.155444 0.006609 0.186281 0.203330 0.193877 0.202010 0.184281 0.345682 0.291311 0.305694 0.203081 0.192614 0.216466 0.412270 0.189301 0.269162 0.271304 0.208303 0.194294 0.199440 0.204165 0.335388 0.288660 0.316717 0.302944 0.410536 -1.00000 -2.58923890e+00 8.34087220e-01 1.58855801e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5812 2.1200 4.0377 8.0069 -271.3952 -260.6320 -231.9262 13.6051 7.0452 -21.2826 -16.7441 -5.9809 22.7250 13.6051 7.0452 -21.2826 -129.0849 -28.3222 -8.7340 -95.5687 -56.4209 18.7540 -4.0672 17.5593 -2.5992 -15.5507 -12612.8934 -6901.3887 -2752.7039 372.4101 161.1378 -376.3434 -286.0834 4.6994 -79.7113 -3031.4671 -2440.6760 -1424.1132 -10.1594 -141.8976 21.4688 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1914.8863083 3.731E-9 1.618E-5 -6.4660507,1.3193243,5.1467264,20.9253018,-5.6455885,-10.2694038 C01 [X(C17H24N5O13)] 1.9182977 -2.3075326 0.9585422 -0.000008769 -0.000002637 0.000001506 -0.000004843 0.000014547 0.000016371 -0.000006609 0.000002417 0.000012210 -0.000006590 -0.000033322 -0.000036177 -0.000011490 -0.000023359 -0.000000925 0.000010595 0.000004506 0.000006791 0.000005421 -0.000012278 -0.000033831 0.000003716 -0.000010894 -0.000009444 0.000008056 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0.000006952 0.000000146 -0.000000209 0.000001751 0.000001824 0.000008798 -0.000000774 0.000000519 0.000001395 0.000000766 0.000004080 0.000008132 -0.000001160 0.000000550 0.000009602 0.000000937 -0.000003939 -0.000008657 0.000006796 0.000000901 0.000004988 0.000004788 -0.000002605 0.000009769 -0.000003385 -0.000002480 0.000003723 0.000005728 -0.000003977 -0.000000360 -0.000020165 0.000006496 -0.000005311 -0.000009676 0.000001240 0.000006647 0.000006660 -0.000006119 -0.000010323 0.000012118 0.000006098 -0.000001183 0.000003131 0.000002792 0.000003775 -0.000009692 0.000004528 0.000000270 -0.000007529 0.000005469 0.000002518 -0.000000331 0.000000905 -0.000009199 0.000002757 -0.000003334 -0.000011203 -0.000005529 0.000005887 -0.000013942 -0.000013370 0.000041803 -0.000035719 -0.000005639 -0.000001236 -0.000005035 0.000033065 0.000042116 0.000021398 -0.000010307 0.000001012 0.000010614 482.2075999999998 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171 C1[X(C17H24N5O13)] 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 482.2075999999998 AuxInfo=1/0/N:19,23,25,33,34,30,20,31,28,29,21,32,27,22,35,26,17,18,15,16,14,11,2,9,8,3,10,7,1,13,6,12;24,4,5/E:;(2,3)/CRV:1.3,2.3,3.3,6.3,12.3,13.3,15.3,16.3,27.1,28.1,29.1,30.1,31.1;1.2,2.1,3.1/rA:59nO1OOO1O1O1O1OOO1OOO1NNNNNC3CCCC3C2C3C3C3CCC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s2s19;s3s20;s1s14s21;s15s19;s4s5;s14;s6s14s16;s7s15;s17s27;s8s28;s25;s9s29;s10s16s30;s11s30;s12s31;s12s13s18;s19;s20;s21;s22;s23;s15;s2;s3;s25;s28;s29;s16;s31;s17;s17;s33;s33;s34;s34;s8;s9;s11;s18;s18;/rC:1.8047,-1.3212,-1.5925;2.8745,-4.0477,-.4357;4.6898,-2.0112,.4657;-1.0175,1.8778,-2.1138;-2.3357,3.5464,-1.1844;5.283,.635,-.6691;-1.1682,-.2864,2.9623;-3.2748,1.5139,1.1567;-4.5911,1.2444,-1.1441;3.0301,4.2894,.8597;-.5616,1.9592,1.0842;-3.1065,-.9784,-2.1479;-2.0894,-2.7561,-1.1446;2.9886,.5223,-.5962;-.9694,-1.9696,1.4322;4.0992,2.4745,-.0147;-4.052,-.5878,2.7485;-.9081,-1.2688,-2.4193;1.0702,-2.9404,.6512;2.5654,-3.0917,.5942;3.2756,-1.7537,.3712;2.9443,-1.0352,-.9919;.4226,-2.1405,1.5005;-1.6813,2.7051,-1.6432;1.8302,1.0833,-.141;4.1832,1.1656,-.445;-1.668,-1.023,2.0956;-3.1319,-.8863,1.6573;-3.2035,.2132,.564;1.7544,2.3289,.3928;-4.4222,.0529,-.3661;2.956,3.1228,.443;.488,2.9187,.9615;-4.3011,-1.1126,-1.3392;-2.0239,-1.7423,-1.8403;.5136,-3.4889,-.1016;2.9425,-3.4779,1.5507;2.9769,-1.1078,1.2036;3.8372,-1.1222,-1.6311;.9159,-1.5477,2.2592;-1.4453,-2.4437,.6651;3.8372,-4.0998,-.4964;5.1564,-1.2281,.1304;.963,.4418,-.2302;-3.4336,-1.8324,1.2066;-2.301,.1718,-.0504;4.9791,2.9742,.0683;-5.3186,-.1244,.2409;-3.9853,-1.3226,3.4473;-3.7548,.2736,3.1985;.1078,3.7133,.3142;.707,3.3754,1.9326;-4.3014,-2.0689,-.8203;-5.138,-1.087,-2.0363;-2.3712,1.8829,1.1544;-4.3482,1.9834,-.5662;-.3412,1.3095,1.7706;-.9498,-.3247,-2.7773;-.0007,-1.5549,-2.0447; Optimization polyoxin CONF52 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 48 49 50 51 52 53 54 55 56 57 58 59 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 2 2 3 3 4 4 4 5 5 6 7 8 8 9 9 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 23 25 25 27 28 28 29 29 30 30 31 31 33 33 34 34 22 20 42 21 43 24 46 58 24 56 26 27 29 55 31 56 32 33 57 34 35 35 22 25 26 23 27 41 26 32 47 28 49 50 35 58 59 20 23 36 21 37 22 38 39 40 30 44 28 29 45 31 46 32 33 34 48 51 52 53 54 1.3196 1.4388 0.966 1.4406 0.9713 1.1604 2.9691 2.3012 1.1605 2.6221 1.2415 1.2424 1.4311 0.976 1.433 0.9691 1.241 1.4274 0.9704 1.4489 1.3602 1.2314 1.6076 1.3652 1.3651 1.4042 1.3507 1.0196 1.3804 1.3916 1.0153 1.4582 1.0162 1.0163 1.3432 1.0106 1.0225 1.5039 1.3343 1.085 1.5311 1.0983 1.576 1.0952 1.1016 1.0819 1.3573 1.0824 1.5342 1.5521 1.0906 1.5414 1.0927 1.4411 1.5084 1.5232 1.097 1.0931 1.0952 1.088 1.0894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 20 21 24 24 46 24 29 31 33 34 22 22 25 23 23 27 26 26 32 28 28 49 35 35 58 20 20 23 2 2 2 19 19 21 3 3 3 20 20 22 1 1 1 14 14 21 15 15 19 14 14 30 6 6 14 7 7 15 17 17 17 27 27 29 8 8 8 28 28 31 25 25 32 9 9 9 29 29 34 10 10 16 11 11 11 30 30 51 12 12 12 31 31 53 12 12 13 4 5 4 2 3 4 4 4 5 8 9 11 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 46 56 58 42 43 46 58 58 56 55 56 57 35 25 26 26 27 41 41 32 47 47 49 50 50 58 59 59 23 36 36 19 21 37 21 37 37 20 22 38 22 38 38 14 21 39 21 39 39 19 40 40 30 44 44 14 16 16 15 28 28 27 29 45 29 45 45 28 31 46 31 46 46 32 33 33 29 34 48 34 48 48 16 30 30 30 51 52 51 52 52 31 53 54 53 54 54 13 18 18 29 9 18 107.1539 107.7463 83.1367 144.6942 70.3164 95.3862 107.2485 106.3051 110.1088 118.5573 117.1785 120.524 120.7952 125.0432 116.274 117.0016 126.4596 116.0617 117.1186 108.9761 108.6843 106.8081 116.6011 118.7257 115.3267 124.5333 115.6494 119.7154 107.9099 112.1282 108.4198 112.2585 110.1051 105.9574 106.8328 110.1593 108.8635 115.2688 106.1497 109.3387 110.2335 118.4488 114.7548 102.8872 101.363 107.1871 121.5422 114.795 123.6175 123.7518 114.133 122.1117 123.6325 121.0229 115.3445 123.3746 122.0268 114.5605 113.9847 110.6678 108.1956 107.9619 107.7402 108.1056 110.758 107.765 107.9654 112.8174 109.3332 108.0489 118.2133 123.6453 118.1301 109.5317 107.379 109.7813 113.7235 109.2091 107.1421 119.9578 125.4052 114.6344 112.7645 106.4814 110.5513 110.6738 109.2405 106.9487 110.5632 110.3554 105.9042 111.5822 109.2538 109.0045 123.2149 111.4509 125.3089 136.5593 120.4238 142.4825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A101 A102 4 4 24 24 5 5 7 7 -1 -2 180.8237 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.3991 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 42 42 42 43 43 43 46 58 24 58 24 46 24 55 55 55 56 56 56 31 57 57 57 35 35 35 34 34 25 25 25 26 26 26 22 22 26 26 22 22 25 25 27 27 41 41 23 23 41 41 32 32 47 47 26 26 47 47 49 49 49 50 50 50 58 58 59 59 35 59 23 23 23 36 36 36 20 20 36 36 2 2 2 19 19 19 37 37 37 3 3 3 20 20 20 38 38 38 14 14 44 44 7 7 7 15 15 15 17 17 17 27 27 27 45 45 45 8 8 8 28 28 28 46 46 46 8 28 31 25 25 33 33 25 25 25 32 32 32 9 9 9 29 29 29 48 48 48 2 2 2 3 3 3 4 4 4 4 4 4 5 8 8 8 9 9 9 9 11 11 11 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 20 20 20 21 21 21 5 5 46 46 58 58 56 29 29 29 31 31 31 56 33 33 33 34 34 34 35 35 22 22 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 27 27 27 27 26 26 26 26 32 32 32 32 28 28 28 28 28 28 35 35 35 35 58 58 20 20 20 20 20 20 23 23 23 23 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 30 30 30 30 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 46 46 46 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 19 21 37 20 22 38 56 56 29 29 18 18 9 28 31 46 29 34 48 5 30 51 52 31 53 54 13 18 1 21 39 1 21 39 30 44 30 44 6 16 6 16 19 40 19 40 7 28 7 28 6 14 6 14 10 30 10 30 27 29 45 27 29 45 12 13 12 13 4 4 2 21 37 2 21 37 15 40 15 40 3 22 38 3 22 38 3 22 38 1 14 39 1 14 39 1 14 39 32 33 32 33 17 29 45 17 29 45 8 31 46 8 31 46 8 31 46 9 34 48 9 34 48 9 34 48 4 4 4 10 16 10 16 11 51 52 11 51 52 12 53 54 12 53 54 12 53 54 176.9232 52.7882 -63.8421 167.328 41.4439 -78.4382 -33.2457 7.9554 20.1538 -136.1997 -73.2639 -29.7105 -35.9652 97.8294 -138.3276 -21.8463 -36.0634 -160.0041 83.8428 118.191 68.3915 -170.0459 -54.223 102.683 -21.2496 -139.0811 18.3713 -163.3714 38.8599 -88.38 160.8162 -155.0098 77.7502 -33.0536 171.0322 -8.3001 4.9418 -174.3906 4.1742 -175.7012 169.8001 -10.0753 -168.3632 9.2707 -3.6411 173.9929 -8.3609 169.4312 -172.983 4.8091 -170.5572 9.3218 2.3132 -177.8079 176.7022 -2.7504 3.8984 -175.5542 -58.171 179.9197 61.65 57.8744 -64.035 177.6954 15.6568 -166.1299 160.7445 -21.0422 72.1975 -74.0741 179.4398 -56.5038 61.281 -4.2558 119.8006 -122.4146 175.061 -2.3595 -1.103 -178.5235 -63.778 58.9713 -179.8356 174.545 -62.7056 58.4875 54.3241 177.0734 -61.7335 144.838 -93.3273 13.0721 23.8799 145.7147 -107.8859 -95.568 26.2668 132.6662 2.1049 -176.6432 -178.6145 2.6375 -38.6265 84.7631 -158.7039 143.5483 -93.0621 23.4709 41.7797 -79.1149 160.6316 -83.6008 155.5046 35.2511 160.1042 39.2096 -81.044 44.6326 164.77 -75.6233 167.2183 -72.6443 46.9624 -71.7941 48.3433 167.95 -48.0955 -168.6672 68.2009 177.4611 -3.1208 -3.7207 175.6974 9.8138 -109.3426 133.1594 -168.9352 71.9084 -45.5896 64.2799 -172.4957 -51.8911 -57.0655 66.1588 -173.2366 -177.8387 -54.6144 65.9902 calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 949 A 914 A 914 1452 949 133 133 4337.0748986391 59 59 59 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 -0.0934100036 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 C17H24N5O13(1-) C1 1 C1 1 C1 1 0.1555916 0.0938049 0.0759925 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= 914 RedAO= T EigKep= 1.48D-06 NBF= 914 NBsUse= 913 1.00D-06 EigRej= 4.84D-07 NBFU= 913 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= 947 947 947 947 947 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 1 1 -1914.88630826980 -1914.88630827 1 1.907741659970e+03 -1.319118563570e+04 5.031558050311e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413758540 LenY= 1412856990 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= 59. Will process 60 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00