Gaussian 16 GINC-HAMILTON37 APULGAR Optimization CONF111 water EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 82 82 640 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H26O3)] C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 276.20149999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2187,.7726,.7804;.908,2.7057,1.6495;-3.6769,1.5945,-1.3891;2.9271,1.2781,-.8136;2.936,.0011,-.033;2.5157,1.2969,.6494;1.899,1.517,-1.8924;4.26,1.9148,-1.1231;2.0381,-1.135,-.3456;1.1525,1.6682,1.0719;2.0708,-2.333,.2464;-1.1448,1.086,1.089;2.967,-2.6862,1.3935;1.1733,-3.4429,-.2114;-1.7859,2.0217,.0708;-1.905,-.208,.9713;-2.8935,-.1298,.0679;-2.8985,1.2034,-.5411;-1.5204,-1.3801,1.7919;-3.8299,-1.2073,-.3525;-3.2725,-2.1177,-1.4097;-2.049,-2.0762,-1.9239;3.925,-.3014,.2965;3.2558,1.7311,1.3127;1.7496,2.5882,-2.0392;2.2515,1.1032,-2.8391;.925,1.0764,-1.6903;4.1596,2.9944,-1.2499;4.9879,1.7375,-.3308;4.671,1.509,-2.0498;1.3307,-.9984,-1.1576;-1.21,1.4731,2.1088;2.3765,-3.0674,2.2305;3.5562,-1.8487,1.762;3.6573,-3.4873,1.1163;1.7563,-4.3061,-.5441;.5248,-3.1379,-1.0328;.5383,-3.7973,.6049;-1.0871,2.3382,-.7067;-2.1906,2.9253,.5282;-.5799,-1.8056,1.4333;-1.3582,-1.0886,2.8311;-2.2716,-2.1671,1.764;-4.7605,-.7692,-.7243;-4.123,-1.815,.5088;-3.9644,-2.8765,-1.7617;-1.7432,-2.787,-2.6806;-1.3069,-1.3488,-1.6158; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499847/Gau-822221.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499847/" 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 CONF111 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3263 1.4327 1.2124 1.2157 1.4968 1.5199 1.5093 1.5092 1.5236 1.4814 1.0855 1.4747 1.0845 1.0915 1.0916 1.0879 1.0916 1.0904 1.0919 1.3367 1.0856 1.4979 1.4989 1.5242 1.5054 1.0928 1.093 1.0883 1.0932 1.0935 1.0901 1.0932 1.5106 1.0923 1.0906 1.3414 1.4817 1.4657 1.4881 1.0927 1.0914 1.0883 1.5023 1.0938 1.0941 1.3278 1.0856 1.0823 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 118.3602 120.7878 117.4915 120.1137 115.5435 112.8501 122.7259 113.6725 125.4203 110.6369 113.7379 121.9451 114.1409 126.6845 115.2269 110.7793 110.1581 109.8691 114.39 107.4358 107.4507 107.2648 111.0844 111.8367 110.4662 107.8577 107.6751 107.7531 125.3861 117.1555 117.3776 122.7229 114.7002 122.5745 124.4057 120.9173 114.6763 113.0014 106.0084 109.5896 105.2511 112.3838 110.3221 110.2086 113.6885 110.8839 107.5492 106.2474 107.9328 110.9879 112.2787 111.0882 107.9832 106.3172 107.932 104.3511 112.5999 112.6187 109.865 110.2075 107.204 112.0028 120.3719 127.6225 109.5952 127.7123 122.6228 125.4436 125.7741 108.7782 110.4712 110.7692 112.2455 106.7742 107.7067 108.6703 113.8355 109.9628 110.3906 108.6145 108.4676 105.1908 126.547 114.543 118.9092 120.7098 122.7993 116.49 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 3.9609 -176.5989 78.8117 -166.4112 -47.3588 5.7243 149.2572 -139.3229 4.21 -5.8393 -143.3677 134.9409 -2.5875 155.1669 -86.6652 34.022 83.449 -158.3831 -37.6959 -58.3022 59.8657 -179.4471 -153.2066 -32.6387 87.3725 -84.5173 36.0506 156.0618 59.0745 179.6424 -60.3464 -2.3026 144.8385 -145.0233 2.1178 174.5314 -2.1002 -110.7208 72.6477 31.0198 -145.6118 71.0416 -109.5173 -1.8515 177.5897 -150.1851 29.2561 4.4258 -175.9067 -178.9494 0.7181 124.9265 4.1053 -117.7157 -54.7596 -175.5808 62.5983 120.105 -0.8604 -121.8311 -60.1969 178.8377 57.867 116.5326 -2.5731 -123.939 1.3012 -117.8045 120.8295 -118.8045 122.0898 0.7239 -121.501 57.9311 -1.5286 177.9035 119.9302 -60.6377 178.5456 -0.7535 -60.5099 120.1909 57.4013 -121.8978 1.0752 178.0707 -178.3062 -1.3107 -71.8993 46.2027 167.8725 107.4359 -134.462 -12.7923 -179.4676 -0.1714 3.3543 -177.3495 -83.4966 154.38 38.7574 93.1424 -28.9811 -144.6036 3.3505 -176.9937 126.2148 -54.1294 -119.9569 59.6989 179.5445 -0.0839 -0.0978 -179.7262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 662 A 640 A 1000 662 1910.2638093144 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.05D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 4.63D-07 NBFU= 639 Berny optimization. local minimum Step number 24 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00119 0.00162 0.00387 0.00621 0.00669 0.00728 0.00775 0.00801 0.00868 0.01094 0.01393 0.01427 0.01450 0.01717 0.01826 0.01889 0.02044 0.02085 0.02410 0.02609 0.03044 0.03049 0.03080 0.03143 0.03939 0.04332 0.04545 0.04734 0.04840 0.05461 0.05598 0.05654 0.05754 0.05843 0.05976 0.06467 0.06837 0.06930 0.07068 0.07156 0.07366 0.07440 0.07600 0.07713 0.07900 0.08286 0.09701 0.09790 0.09898 0.10366 0.12802 0.13598 0.13978 0.15266 0.15955 0.15976 0.15993 0.15998 0.15998 0.16000 0.16000 0.16001 0.16002 0.16003 0.16006 0.16009 0.16025 0.16030 0.16070 0.16093 0.16107 0.16279 0.17198 0.19544 0.20639 0.21404 0.22105 0.22449 0.23263 0.24047 0.24677 0.24699 0.24936 0.24999 0.25108 0.25483 0.25872 0.26084 0.28604 0.29847 0.30080 0.30712 0.31398 0.31629 0.31999 0.32438 0.32672 0.32720 0.33778 0.34124 0.34280 0.34361 0.34386 0.34427 0.34445 0.34449 0.34459 0.34515 0.34542 0.34588 0.34599 0.34623 0.34634 0.34656 0.34676 0.34742 0.34845 0.34848 0.34985 0.35030 0.35049 0.35192 0.35335 0.35400 0.35459 0.35542 0.35696 0.35774 0.37617 0.40607 0.55405 0.57667 0.59550 0.60323 0.65095 0.93891 1.00819 -2.36588895e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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-3.09618 2.18494 -0.96452 -2.09785 1.03587 3.13507 -0.00930 0.00171 3.14052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001416 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.527589e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3389 1.4563 1.2257 1.2286 1.5044 1.5393 1.5176 1.518 1.5513 1.4834 1.0845 1.4726 1.0831 1.0942 1.0945 1.0879 1.0947 1.0927 1.095 1.3422 1.0833 1.5056 1.5078 1.5292 1.5127 1.0903 1.0967 1.0903 1.0964 1.0968 1.0925 1.0967 1.5174 1.0914 1.0924 1.3492 1.4849 1.4691 1.4964 1.094 1.096 1.0897 1.5124 1.0957 1.0956 1.3322 1.0882 1.0848 1.0851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 119.1208 121.0486 117.3351 120.2963 114.8173 112.85 122.9959 113.9143 124.1265 110.161 114.4483 122.9695 114.5768 125.5393 115.5121 110.8172 109.8078 109.3599 113.6612 107.7918 107.9222 108.121 110.6593 111.7248 109.9495 108.309 107.9414 108.1401 126.3139 116.4366 117.2438 122.7208 114.0179 123.2612 124.908 120.5721 114.511 111.5355 104.6597 108.6784 105.4177 113.8833 112.2844 109.9212 113.582 110.4714 107.8892 106.3976 108.2933 110.7196 112.154 110.6041 108.4692 106.4763 108.2114 104.1038 112.2613 112.339 110.5588 109.4584 108.0805 111.7351 119.9073 128.2966 109.6046 127.7767 122.513 125.0597 126.0171 108.9182 109.6756 109.8018 112.4377 106.6832 108.8913 109.1803 114.2413 109.2584 110.1327 108.4822 108.4635 105.9203 126.417 114.288 119.2935 120.9718 122.2101 116.8179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 5.4602 -174.4329 81.6618 -164.8441 -44.699 3.6698 149.5361 -141.5579 4.3084 -3.259 -142.9407 136.7089 -2.9728 155.8866 -86.0275 34.8951 83.2236 -158.6905 -37.7679 -57.4651 60.6208 -178.4566 -152.7101 -31.937 88.1403 -83.6289 37.1442 157.2215 59.31 -179.9169 -59.8396 -1.7017 143.87 -143.0933 2.4784 168.2374 -10.8647 -117.416 63.4819 22.5341 -156.568 56.4355 -123.4569 -15.6635 164.4441 -162.5785 17.5291 2.9438 -178.2033 -177.9606 0.8923 119.8891 -1.0882 -122.9942 -59.0254 -180.0028 58.0913 121.1701 -0.1427 -121.0445 -59.8638 178.8234 57.9216 108.4691 -11.1409 -133.1982 -4.5512 -124.1612 113.7816 -128.0767 112.3132 -9.744 -114.3006 63.0903 3.4573 -179.1519 127.9921 -54.6171 -176.4421 4.332 -55.6843 125.0898 63.2659 -115.96 -0.7184 175.5784 -177.8364 -1.5396 -55.2967 61.6259 -176.6067 121.6146 -121.4628 0.3046 178.3995 -2.3839 1.8702 -178.9132 -82.1061 156.1856 40.238 93.7563 -27.952 -143.8996 3.0451 -177.4042 125.1792 -55.2701 -120.2061 59.3446 179.6279 -0.5316 0.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0559889114 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2187,.7726,.7804;.908,2.7057,1.6495;-3.6769,1.5945,-1.3891;2.9271,1.2781,-.8136;2.936,.0011,-.033;2.5157,1.2969,.6494;1.899,1.517,-1.8925;4.26,1.9148,-1.1231;2.0381,-1.135,-.3456;1.1525,1.6682,1.0719;2.0708,-2.333,.2464;-1.1448,1.086,1.089;2.967,-2.6862,1.3935;1.1733,-3.4429,-.2114;-1.7859,2.0217,.0708;-1.905,-.208,.9713;-2.8935,-.1298,.0679;-2.8985,1.2034,-.5411;-1.5203,-1.3801,1.7919;-3.8299,-1.2073,-.3525;-3.2725,-2.1177,-1.4096;-2.0491,-2.0763,-1.9239;3.925,-.3014,.2965;3.2558,1.7311,1.3127;1.7496,2.5882,-2.0392;2.2515,1.1032,-2.8391;.925,1.0764,-1.6903;4.1596,2.9944,-1.2499;4.9879,1.7375,-.3308;4.671,1.509,-2.0498;1.3307,-.9984,-1.1576;-1.21,1.4731,2.1088;2.3765,-3.0674,2.2305;3.5562,-1.8487,1.762;3.6573,-3.4873,1.1163;1.7563,-4.3061,-.5441;.5248,-3.1379,-1.0328;.5383,-3.7973,.6049;-1.0871,2.3382,-.7067;-2.1906,2.9253,.5282;-.5799,-1.8056,1.4333;-1.3582,-1.0886,2.8311;-2.2716,-2.1671,1.764;-4.7605,-.7692,-.7243;-4.123,-1.815,.5088;-3.9644,-2.8765,-1.7617;-1.7432,-2.787,-2.6807;-1.3069,-1.3488,-1.6158; 0.000000 2.228783 0.000000 4.534119 5.611524 0.000000 3.183045 3.490294 6.636569 0.000000 2.939411 3.776053 6.936011 1.496791 0.000000 2.359716 2.360068 6.526307 1.519886 1.523592 0.000000 3.243664 3.865350 5.599070 1.509283 2.613615 2.624844 0.000000 4.610856 4.421464 7.947842 1.509242 2.569785 2.562438 2.514924 0.000000 2.866475 4.473088 6.418743 2.613876 1.481385 2.670589 3.073236 3.852586 0.000000 1.326271 1.212427 5.420819 2.618507 2.679659 1.474686 3.060636 3.812547 3.263594 0.000000 3.655124 5.358160 7.150919 3.859715 2.504946 3.679246 4.407537 4.971157 1.336728 4.187383 0.000000 1.432715 2.674252 3.579232 4.498577 4.369035 3.692856 4.282410 5.898500 4.137816 2.369996 4.768588 0.000000 4.460043 5.777371 8.379043 4.537510 3.042578 4.077075 5.441011 5.401337 2.508689 4.728242 1.497944 5.588295 0.000000 4.434523 6.429528 7.091304 5.072166 3.872999 5.000890 5.287053 6.250153 2.468325 5.269742 1.498937 5.251205 2.522985 0.000000 2.466257 3.196458 2.426860 4.852609 5.137118 4.400490 4.205669 6.163645 4.976053 3.124359 5.819644 1.524188 6.819372 6.220783 0.000000 2.346994 4.106405 3.458319 5.361369 4.948521 4.680978 5.064296 6.848427 4.259363 3.588685 4.566011 1.505367 5.482392 4.619483 2.407570 0.000000 3.317812 4.999271 2.389466 6.052979 5.831817 5.624344 5.433432 7.534691 5.049972 4.539913 5.434152 2.361904 6.529770 5.252950 2.419788 1.341410 0.000000 3.413065 4.641644 1.215729 5.832437 5.978695 5.544341 4.993995 7.217281 5.465922 4.385017 6.149784 2.397136 7.299007 6.186779 1.510552 2.294851 1.465681 0.000000 2.946487 4.755115 4.859836 5.799590 5.009685 4.976133 5.801682 7.264078 4.158352 4.117612 4.024041 2.591704 4.690512 3.940033 3.821645 1.481663 2.534027 3.743917 0.000000 4.646992 6.462730 2.991306 7.214335 6.880339 6.895029 6.527823 8.705617 5.868443 5.926325 6.036828 3.813991 7.171673 5.481727 3.844879 2.540890 1.488147 2.591243 3.156313 0.000000 5.033752 7.078142 3.734164 7.093799 6.702984 7.028713 6.339384 8.548817 5.504628 6.330210 5.598160 4.586242 6.863836 4.791378 4.640673 3.344546 2.505689 3.453090 3.723463 1.502321 0.000000 4.535643 6.661895 4.050947 6.103012 5.722045 6.231970 5.338440 7.508292 4.481324 5.765910 4.663581 4.460371 6.044663 3.896680 4.565220 3.448731 2.910181 3.659226 3.817297 2.528984 1.327806 0.000000 3.888985 4.469487 8.014050 2.173324 1.085479 2.159945 3.493282 2.653160 2.160415 3.488176 2.751022 5.315641 2.794331 4.206994 6.169504 5.869736 6.824505 7.037498 5.749086 7.834543 7.616707 6.615880 0.000000 3.228885 2.564272 7.441789 2.198742 2.214938 1.084503 3.487072 2.641074 3.528011 2.117926 4.365607 4.453231 4.427495 5.781864 5.200518 5.523639 6.544147 6.449015 5.720217 7.849416 8.052501 7.287857 2.368926 0.000000 3.686486 3.785360 5.554901 2.145888 3.482205 3.079446 1.091534 2.755908 4.100436 3.298791 5.435582 4.518804 6.409750 6.328317 4.156096 5.498940 5.778012 5.076085 6.412324 6.955661 6.911097 6.016663 4.305594 3.773369 0.000000 4.164370 4.951866 6.122881 2.142303 3.091509 3.503829 1.091611 2.763623 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0.3553876 0.2235282 0.1796000 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= 661 660 660 660 661 MxSgAt= 48 MxSgA2= 48. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.12D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 4.88D-07 NBFU= 639 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= 662 661 661 661 662 MxSgAt= 48 MxSgA2= 48. 1 1.10960906e+00 2.39774338e+00 -8.35226386e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002299711 -0.009384416 -0.005786626 -0.004048059 0.016548490 0.008917712 -0.011676055 0.007190922 -0.013570754 0.001600452 0.002135205 -0.005971432 0.003253203 -0.008137742 -0.001034113 -0.000457778 0.004762437 0.008407214 -0.003907285 0.000367377 -0.002742786 0.003908921 0.001706716 -0.000257171 -0.000803411 0.000866849 -0.002560735 0.011319733 -0.006636154 -0.003434366 -0.000090634 -0.001245764 0.000051667 -0.008914853 0.001634595 0.003761185 0.002249589 0.000282084 0.002899488 -0.002813024 -0.002026301 -0.001872137 0.001116736 0.005731311 -0.001060237 0.002405346 -0.002758133 0.004633096 -0.003477598 0.001312065 -0.001751016 0.007925070 -0.006157220 0.009787319 0.000272710 -0.002794195 0.001425702 -0.003299986 -0.000784519 0.001393133 -0.002109360 -0.002254921 -0.001413314 0.004368814 -0.000336704 -0.001641147 -0.000216121 0.000071869 0.000137953 -0.001337456 0.000870397 0.000180164 0.000103479 0.002061362 0.000135382 0.001284004 -0.000858403 -0.001568462 -0.000849036 -0.000786038 0.002305407 -0.000767345 0.002190299 -0.000272494 0.000833530 -0.000519692 0.001455735 0.000238216 -0.001072962 -0.002041882 -0.000631814 0.001046357 0.000743299 0.002172112 -0.000038214 -0.000321381 -0.001607085 -0.000832691 0.001518204 0.000684132 0.001363350 0.000242270 0.001139185 -0.001998907 -0.000976784 0.001705126 -0.001757205 -0.000343833 -0.000911684 0.000725439 -0.001062392 -0.001088514 -0.000557661 0.001972227 0.000977412 -0.001226553 0.000255841 -0.001017177 0.000612074 0.000228732 0.001727435 0.000750516 -0.001020524 0.000687002 0.001405930 0.001728681 -0.001200258 -0.000978426 -0.000610999 -0.000627055 0.001618953 -0.000972679 0.000096586 -0.000744292 0.001230545 -0.001393176 -0.001208607 -0.000439427 0.000562338 -0.001138411 -0.001398269 0.000313920 0.000979531 0.000714004 0.016548490 0.003615451 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.640287216846 -965.640288465077 -0.000001248231 -965.640288474079 -0.000000009003 -965.640288477961 -0.000000003882 -965.640288478619 -0.000000000658 -965.640288478592 0.000000000026 -965.640288478720 -0.000000000128 -965.640288478703 0.000000000017 -965.640288479 8 9.613450921786e+02 -6.069007111606e+03 2.230912810328e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT211064.100S Mon Oct 7 20:15:13 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.147339 -0.362707 -0.439910 -0.070150 0.094019 -0.246547 -0.684400 -0.228574 -0.416563 0.037882 0.503397 -0.411410 -0.652306 -0.715712 -0.337613 0.130052 1.126883 -0.156564 -0.622062 -0.895661 0.051066 -0.465714 0.184921 0.196148 0.163742 0.168002 0.146751 0.160715 0.157020 0.163191 0.147720 0.232496 0.158371 0.154682 0.165710 0.160104 0.156016 0.164226 0.235801 0.229682 0.223151 0.189655 0.177363 0.187508 0.196634 0.163645 0.161056 0.170945 -0.00000 -19.17404 -19.12244 -19.11929 -10.31316 -10.26739 -10.24444 -10.20761 -10.19784 -10.18778 -10.18593 -10.18520 -10.17804 -10.17803 -10.17778 -10.17369 -10.16646 -10.15887 -10.15817 -10.15628 -10.15502 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2.72369 2.73352 2.73923 2.76457 2.77982 2.79080 2.79897 2.80474 2.80728 2.81924 2.82431 2.83792 2.85131 2.85764 2.86477 2.86638 2.87748 2.87914 2.88736 2.89658 2.89931 2.91639 2.92412 2.93284 2.95779 2.96281 2.97246 2.98406 2.98819 2.98951 3.00632 3.01906 3.03321 3.05054 3.05672 3.08416 3.09753 3.12647 3.14002 3.14198 3.15849 3.16567 3.17889 3.19451 3.20387 3.22022 3.22880 3.24093 3.24846 3.27343 3.29819 3.31829 3.32816 3.34161 3.36017 3.36492 3.37305 3.45189 3.50562 3.54860 3.56569 3.58503 3.60471 3.64188 3.68073 3.69380 3.75145 3.77216 3.77576 3.80554 3.80787 3.82034 3.82596 3.83290 3.84192 3.85541 3.85845 3.86208 3.86967 3.88486 3.90901 3.98913 3.99987 4.07349 4.09339 4.10295 4.19198 4.22282 4.27369 4.28856 4.32102 4.32610 4.38187 4.45401 4.54089 4.57803 4.63761 5.08345 5.10417 5.14435 5.22116 5.24368 5.46746 5.66880 5.75018 5.90485 23.67248 23.73765 23.78376 23.81857 23.83339 23.88175 23.88858 23.90012 23.91651 23.95094 23.96074 23.97040 24.00289 24.01037 24.01797 24.01963 24.21704 24.26747 24.27873 49.94066 50.02324 50.02582 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.077137 -0.387022 -0.439790 -0.011320 -0.113085 -0.215250 -0.674999 -0.243388 -0.120343 0.005825 0.388061 -0.289941 -0.511005 -0.808095 -0.344920 0.161570 0.976327 -0.163093 -0.601818 -0.911580 0.061739 -0.468438 0.182310 0.194992 0.163410 0.169246 0.152751 0.164413 0.157773 0.164537 0.146370 0.224369 0.162968 0.152527 0.162277 0.162061 0.166999 0.168719 0.232579 0.231458 0.200806 0.201048 0.179636 0.187299 0.197985 0.165008 0.162856 0.179030 -0.00000 1.14656943e+00 2.38641482e+00 -6.46763623e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9143 6.0657 -1.6439 6.9273 -136.6082 -142.4701 -138.7218 -10.9808 17.9319 -5.5868 2.6585 -3.2034 0.5449 -10.9808 17.9319 -5.5868 86.1173 38.8261 -11.3840 5.9500 61.4343 -44.0940 -1.5485 24.1755 10.7303 -42.5694 -5141.9407 -2966.7169 -1372.5946 -295.5265 121.7540 26.1206 -50.6276 67.3956 -26.2285 -1388.1233 -1139.4262 -758.4956 75.2508 77.1964 -8.0670 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -965.6402885 2.657E-9 3.484E-6 4.1805976,-2.1662506,-2.0143469,8.3153795,-13.076426,-3.6418545 C01 [X(C19H26O3)] 1.1357997 -2.3348196 0.828539 0.000008294 0.000003992 -0.000005700 0.000000735 0.000004293 0.000007614 0.000004867 0.000000320 0.000004100 -0.000007814 -0.000005227 0.000002886 0.000011117 0.000001422 0.000004774 -0.000001027 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1906,.8153,.8097;.9751,2.6019,1.9329;-3.5105,1.7762,-1.4619;2.755,1.1893,-.8794;2.8766,-.0405,-.0216;2.49,1.3123,.6319;1.6165,1.3423,-1.8712;4.0425,1.8373,-1.3554;1.9596,-1.2006,-.138;1.1687,1.6471,1.1892;2.1295,-2.4076,.424;-1.1818,1.1124,1.1957;3.2678,-2.7809,1.3358;1.1304,-3.5117,.1863;-1.8187,2.1392,.2584;-1.9355,-.1763,.952;-2.8474,-.0432,-.0334;-2.8231,1.3339,-.5447;-1.584,-1.3965,1.7218;-3.7191,-1.1057,-.6254;-3.0407,-1.9476,-1.6828;-1.7685,-1.8592,-2.0682;3.8986,-.2999,.2326;3.2784,1.8035,1.1889;1.44,2.4033,-2.0722;1.8921,.8641,-2.8164;.6799,.9055,-1.5315;3.8949,2.9081,-1.5285;4.8494,1.7151,-.6289;4.3621,1.3839,-2.2995;1.076,-1.0576,-.7482;-1.1935,1.406,2.2456;2.878,-3.0865,2.3143;3.9808,-1.972,1.4971;3.812,-3.6446,.9359;1.6162,-4.3832,-.2691;.3114,-3.1934,-.4629;.7017,-3.8552,1.1355;-1.0862,2.6065,-.402;-2.3388,2.9312,.8021;-.519,-1.615,1.5995;-1.7485,-1.2211,2.791;-2.1609,-2.2664,1.4087;-4.6063,-.6398,-1.0687;-4.0906,-1.7707,.1621;-3.6866,-2.6912,-2.1454;-1.3706,-2.5152,-2.8351;-1.0834,-1.135,-1.6397; Gaussian 16 GINC-HAMILTON37 APULGAR Optimization CONF111 water EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1906,.8153,.8097;.9751,2.6019,1.9329;-3.5105,1.7762,-1.4619;2.755,1.1893,-.8794;2.8766,-.0405,-.0215;2.49,1.3123,.6319;1.6165,1.3423,-1.8712;4.0425,1.8373,-1.3554;1.9596,-1.2006,-.138;1.1687,1.6471,1.1892;2.1295,-2.4076,.424;-1.1818,1.1124,1.1957;3.2678,-2.7809,1.3358;1.1304,-3.5117,.1863;-1.8187,2.1392,.2584;-1.9355,-.1764,.952;-2.8474,-.0432,-.0334;-2.8231,1.3339,-.5447;-1.584,-1.3965,1.7218;-3.7191,-1.1057,-.6254;-3.0407,-1.9476,-1.6828;-1.7685,-1.8592,-2.0682;3.8986,-.2999,.2326;3.2784,1.8035,1.1889;1.44,2.4033,-2.0722;1.8921,.8641,-2.8164;.6799,.9055,-1.5315;3.8949,2.9081,-1.5285;4.8494,1.7151,-.6289;4.3621,1.3839,-2.2995;1.076,-1.0576,-.7482;-1.1936,1.406,2.2456;2.878,-3.0865,2.3143;3.9808,-1.972,1.4971;3.812,-3.6446,.9359;1.6162,-4.3832,-.2691;.3114,-3.1934,-.4629;.7017,-3.8552,1.1355;-1.0862,2.6065,-.402;-2.3388,2.9312,.8021;-.519,-1.615,1.5995;-1.7485,-1.2211,2.791;-2.1609,-2.2664,1.4087;-4.6063,-.6398,-1.0687;-4.0906,-1.7707,.1621;-3.6866,-2.6912,-2.1454;-1.3706,-2.5152,-2.8351;-1.0834,-1.135,-1.6397; Optimization CONF111 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3389 1.4563 1.2257 1.2286 1.5044 1.5393 1.5176 1.518 1.5513 1.4834 1.0845 1.4726 1.0831 1.0942 1.0945 1.0879 1.0947 1.0927 1.095 1.3422 1.0833 1.5056 1.5078 1.5292 1.5127 1.0903 1.0967 1.0903 1.0964 1.0968 1.0925 1.0967 1.5174 1.0914 1.0924 1.3492 1.4849 1.4691 1.4964 1.094 1.096 1.0897 1.5124 1.0957 1.0956 1.3322 1.0882 1.0848 1.0851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 119.1208 121.0486 117.3351 120.2963 114.8173 112.85 122.9959 113.9143 124.1265 110.161 114.4483 122.9695 114.5768 125.5393 115.5121 110.8172 109.8078 109.3599 113.6612 107.7918 107.9222 108.121 110.6593 111.7248 109.9495 108.309 107.9414 108.1401 126.3139 116.4366 117.2438 122.7208 114.0179 123.2612 124.908 120.5721 114.511 111.5355 104.6597 108.6784 105.4177 113.8833 112.2844 109.9212 113.582 110.4714 107.8892 106.3976 108.2933 110.7196 112.154 110.6041 108.4692 106.4763 108.2114 104.1038 112.2613 112.339 110.5588 109.4584 108.0805 111.7351 119.9073 128.2966 109.6046 127.7767 122.513 125.0597 126.0171 108.9182 109.6756 109.8018 112.4377 106.6832 108.8913 109.1803 114.2413 109.2584 110.1327 108.4822 108.4635 105.9203 126.417 114.288 119.2935 120.9718 122.2101 116.8179 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 5.4602 -174.4329 81.6618 -164.8441 -44.699 3.6698 149.5361 -141.5579 4.3084 -3.259 -142.9407 136.7089 -2.9728 155.8866 -86.0275 34.8951 83.2236 -158.6905 -37.7679 -57.4651 60.6208 -178.4566 -152.7101 -31.937 88.1403 -83.6289 37.1442 157.2215 59.31 -179.9169 -59.8396 -1.7017 143.87 -143.0933 2.4784 168.2374 -10.8647 -117.416 63.4819 22.5341 -156.568 56.4355 -123.4569 -15.6635 164.4441 -162.5785 17.5291 2.9438 -178.2033 -177.9606 0.8923 119.8891 -1.0882 -122.9942 -59.0254 179.9972 58.0913 121.1701 -0.1427 -121.0445 -59.8638 178.8234 57.9216 108.4691 -11.1409 -133.1982 -4.5512 -124.1612 113.7816 -128.0767 112.3132 -9.744 -114.3006 63.0903 3.4573 -179.1519 127.9921 -54.6171 -176.4421 4.332 -55.6843 125.0898 63.2659 -115.96 -0.7184 175.5784 -177.8364 -1.5396 -55.2967 61.6259 -176.6067 121.6146 -121.4628 0.3046 178.3995 -2.3839 1.8702 -178.9132 -82.1061 156.1856 40.238 93.7563 -27.952 -143.8996 3.0451 -177.4042 125.1792 -55.2701 -120.2061 59.3446 179.6279 -0.5316 0.0975 179.9379 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00088 0.00123 0.00133 0.00164 0.00192 0.00215 0.00246 0.00327 0.00491 0.00834 0.00963 0.01345 0.01478 0.01639 0.01915 0.01946 0.01989 0.02025 0.02213 0.02492 0.02615 0.03043 0.03196 0.03302 0.03704 0.03900 0.04017 0.04058 0.04341 0.04392 0.04438 0.04549 0.04622 0.04649 0.04847 0.05215 0.05423 0.05542 0.05545 0.05619 0.05741 0.05855 0.05989 0.06115 0.06304 0.06729 0.07120 0.08223 0.08403 0.09127 0.09276 0.10280 0.11249 0.11889 0.12038 0.12069 0.12090 0.12154 0.12339 0.12700 0.13238 0.13719 0.13765 0.13966 0.14138 0.14202 0.14280 0.14516 0.14625 0.14691 0.14941 0.15106 0.15587 0.17017 0.17202 0.17335 0.18172 0.18384 0.19147 0.19433 0.20172 0.20715 0.21210 0.21930 0.22241 0.22801 0.23150 0.23984 0.24868 0.25461 0.26034 0.26500 0.28631 0.29829 0.30962 0.31140 0.31523 0.31728 0.31991 0.32162 0.32276 0.32386 0.32474 0.32628 0.32809 0.32826 0.32919 0.33023 0.33135 0.33258 0.33362 0.33573 0.33622 0.33768 0.34020 0.34072 0.34155 0.34305 0.34444 0.34595 0.34727 0.34781 0.34855 0.34959 0.35312 0.35461 0.35596 0.35868 0.36799 0.37616 0.43942 0.53845 0.60586 0.61276 0.66584 0.73343 0.76027 Angle between quadratic step and forces= 73.90 degrees. 1 2 0.00059273 0.00000024 0.00000017 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.53012 2.75201 2.31622 2.32167 2.84283 2.90878 2.86778 2.86854 2.93156 2.80313 2.04947 2.78274 2.04679 2.06781 2.06832 2.05583 2.06868 2.06487 2.06929 2.53632 2.04717 2.84508 2.84941 2.88978 2.85852 2.06028 2.07238 2.06041 2.07184 2.07260 2.06445 2.07240 2.86744 2.06238 2.06427 2.54962 2.80599 2.77625 2.82772 2.06738 2.07107 2.05928 2.85800 2.07066 2.07044 2.51745 2.05631 2.05005 2.05059 2.07905 2.11270 2.04788 2.09957 2.00394 1.96960 2.14668 1.98818 2.16642 1.92267 1.99750 2.14622 1.99974 2.19107 2.01607 1.93412 1.91651 1.90869 1.98376 1.88132 1.88360 1.88707 1.93137 1.94997 1.91898 1.89035 1.88393 1.88740 2.20459 2.03220 2.04629 2.14188 1.98999 2.15131 2.18006 2.10438 1.99859 1.94666 1.82666 1.89680 1.83989 1.98764 1.95973 1.91849 1.98238 1.92809 1.88302 1.85699 1.89007 1.93242 1.95746 1.93041 1.89314 1.85836 1.88864 1.81695 1.95933 1.96069 1.92962 1.91041 1.88636 1.95015 2.09278 2.23920 1.91296 2.23012 2.13826 2.18270 2.19941 1.90098 1.91420 1.91640 1.96241 1.86197 1.90051 1.90556 1.99389 1.90692 1.92218 1.89337 1.89305 1.84866 2.20639 1.99470 2.08206 2.11136 2.13297 2.03886 0.09530 -3.04443 1.42527 -2.87707 -0.78015 0.06405 2.60990 -2.47065 0.07520 -0.05688 -2.49479 2.38602 -0.05189 2.72074 -1.50146 0.60903 1.45253 -2.76967 -0.65917 -1.00295 1.05803 -3.11466 -2.66529 -0.55741 1.53834 -1.45960 0.64829 2.74403 1.03515 -3.14014 -1.04440 -0.02970 2.51101 -2.49745 0.04326 2.93630 -0.18963 -2.04930 1.10797 0.39329 -2.73263 0.98498 -2.15473 -0.27338 2.87009 -2.83753 0.30594 0.05138 -3.11023 -3.10600 0.01557 2.09246 -0.01899 -2.14665 -1.03019 3.14154 1.01388 2.11482 -0.00249 -2.11262 -1.04482 3.12106 1.01092 1.89314 -0.19445 -2.32475 -0.07943 -2.16702 1.98586 -2.23536 1.96024 -0.17006 -1.99492 1.10113 0.06034 -3.12679 2.23388 -0.95325 -3.07950 0.07561 -0.97187 2.18323 1.10420 -2.02388 -0.01254 3.06442 -3.10383 -0.02687 -0.96511 1.07557 -3.08237 2.12258 -2.11993 0.00532 3.11366 -0.04161 0.03264 -3.12262 -1.43302 2.72595 0.70229 1.63636 -0.48785 -2.51152 0.05315 -3.09629 2.18479 -0.96464 -2.09799 1.03576 3.13510 -0.00928 0.00170 3.14051 -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 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.70168 1.63575 -0.48850 -2.51218 0.05382 -3.09571 2.18550 -0.96403 -2.09728 1.03638 3.13500 -0.00940 0.00170 3.14048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.003348 0.000593 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.723201e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1911.1507228703 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0571074373 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.251459 0.000000 4.447705 5.685776 0.000000 3.093375 3.615584 6.319827 0.000000 2.939073 3.797092 6.794922 1.504363 0.000000 2.359240 2.377097 6.372272 1.539258 1.551313 0.000000 3.081922 4.058224 5.161657 1.517566 2.630792 2.651252 0.000000 4.535330 4.561372 7.554021 1.517965 2.581575 2.575838 2.529091 0.000000 2.844547 4.440381 6.366849 2.625624 1.483352 2.681210 3.096452 3.879358 0.000000 1.338884 1.225692 5.379648 2.646648 2.688993 1.472562 3.107928 3.843099 3.239785 0.000000 3.780838 5.357618 7.271171 3.876528 2.521861 3.743105 4.426319 4.984468 1.342161 4.236579 0.000000 1.456303 2.723024 3.595288 4.450870 4.391123 3.720276 4.158036 5.858920 4.122782 2.410643 4.893890 0.000000 4.762207 5.881108 8.633682 4.575230 3.083069 4.225523 5.478351 5.400995 2.526028 4.902510 1.505554 5.914112 0.000000 4.471496 6.360052 7.226077 5.086625 3.891196 5.031685 5.294366 6.282397 2.476622 5.255441 1.507845 5.267531 2.534542 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0.3553876 0.2235282 0.1796000 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.12D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 4.88D-07 NBFU= 639 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= 662 661 661 661 662 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.640288478672 -965.640288478640 0.000000000032 -965.640288479 2 9.613450917695e+02 -6.069007111961e+03 2.230912811092e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 14844 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.19D+02 5.60D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 2.47D+01 1.23D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 2.83D-01 7.78D-02. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 9.00D-04 2.85D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 1.84D-06 1.17D-04. 112 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 3.01D-09 3.20D-06. 35 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 4.36D-12 1.41D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 5.29D-15 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 870 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 342.58 Bohr**3. 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1.19933 1.20172 1.21553 1.21792 1.22118 1.24299 1.24960 1.26912 1.27305 1.29296 1.29358 1.30477 1.32129 1.32481 1.34379 1.36455 1.37124 1.38720 1.39749 1.40150 1.40874 1.42658 1.42974 1.43290 1.44288 1.44709 1.45207 1.46945 1.47656 1.48097 1.48233 1.48480 1.49104 1.49816 1.50067 1.51049 1.51750 1.52505 1.52980 1.53595 1.54439 1.54766 1.55845 1.56540 1.57858 1.58421 1.59323 1.59612 1.60114 1.60524 1.61524 1.62043 1.62634 1.62927 1.63194 1.64337 1.65010 1.65664 1.66079 1.66895 1.67431 1.68115 1.68769 1.69023 1.69732 1.70102 1.70713 1.71357 1.72112 1.72933 1.73149 1.74187 1.74279 1.75789 1.76109 1.76768 1.77623 1.77830 1.78893 1.79349 1.80022 1.80783 1.80935 1.82093 1.82405 1.82798 1.84298 1.84889 1.86620 1.87297 1.88019 1.89124 1.90081 1.91003 1.92049 1.93379 1.93652 1.94126 1.94469 1.95355 1.96834 1.98422 1.99009 1.99879 2.01159 2.01638 2.01995 2.02952 2.05361 2.05755 2.07731 2.07886 2.09211 2.10247 2.11139 2.11379 2.12290 2.13519 2.15019 2.16287 2.16608 2.17043 2.18250 2.19092 2.20083 2.20903 2.21391 2.21765 2.22542 2.23884 2.24947 2.26132 2.28527 2.29474 2.31974 2.33113 2.33194 2.34712 2.36853 2.37224 2.39368 2.41629 2.43533 2.44469 2.44999 2.46205 2.46880 2.47774 2.48281 2.48824 2.50232 2.50910 2.52187 2.52304 2.53265 2.54152 2.54841 2.54921 2.55996 2.56203 2.56519 2.57784 2.58076 2.58565 2.59312 2.60212 2.61567 2.62697 2.63507 2.63761 2.65556 2.65610 2.66455 2.67143 2.67816 2.68528 2.69852 2.70342 2.71109 2.71179 2.72369 2.73352 2.73923 2.76457 2.77982 2.79080 2.79897 2.80474 2.80728 2.81924 2.82431 2.83792 2.85131 2.85764 2.86477 2.86638 2.87748 2.87914 2.88736 2.89658 2.89931 2.91639 2.92412 2.93284 2.95779 2.96281 2.97246 2.98406 2.98819 2.98951 3.00632 3.01906 3.03321 3.05054 3.05672 3.08416 3.09753 3.12647 3.14002 3.14198 3.15849 3.16567 3.17889 3.19451 3.20387 3.22022 3.22880 3.24093 3.24846 3.27343 3.29819 3.31829 3.32816 3.34161 3.36017 3.36492 3.37305 3.45189 3.50562 3.54860 3.56569 3.58503 3.60471 3.64188 3.68073 3.69380 3.75145 3.77216 3.77576 3.80554 3.80787 3.82034 3.82596 3.83290 3.84192 3.85541 3.85845 3.86208 3.86967 3.88486 3.90901 3.98913 3.99987 4.07349 4.09339 4.10295 4.19198 4.22282 4.27369 4.28856 4.32102 4.32610 4.38187 4.45401 4.54089 4.57803 4.63761 5.08345 5.10417 5.14435 5.22116 5.24368 5.46746 5.66880 5.75018 5.90485 23.67248 23.73765 23.78376 23.81857 23.83339 23.88175 23.88858 23.90012 23.91651 23.95094 23.96074 23.97040 24.00289 24.01037 24.01797 24.01963 24.21704 24.26747 24.27873 49.94066 50.02324 50.02582 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.077137 -0.387022 -0.439790 -0.011320 -0.113085 -0.215249 -0.674999 -0.243388 -0.120344 0.005825 0.388061 -0.289941 -0.511005 -0.808095 -0.344920 0.161570 0.976326 -0.163093 -0.601818 -0.911580 0.061739 -0.468438 0.182310 0.194992 0.163410 0.169246 0.152751 0.164413 0.157773 0.164537 0.146370 0.224369 0.162968 0.152527 0.162277 0.162061 0.166999 0.168719 0.232579 0.231458 0.200806 0.201048 0.179636 0.187299 0.197985 0.165008 0.162856 0.179030 -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 O O O C C C C C C C C C C C C C C C C C C C 0.077137 -0.387022 -0.439790 -0.011320 0.069225 -0.020257 -0.189592 0.243335 0.026026 0.005825 0.388061 -0.065572 -0.033232 -0.310316 0.119117 0.161570 0.976326 -0.163093 -0.020328 -0.526295 0.226747 -0.126552 0.00000 1.14656945e+00 2.38641509e+00 -6.46763951e-01 3.44407475e+02 5.88883571e+00 3.63945766e+02 -1.86149064e+01 -1.59432524e+01 3.19398305e+02 -6.8571 -0.0009 0.0007 0.0009 4.3093 7.5620 21.7834 26.7477 33.0971 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0747 26.6818 33.0231 39.6228 51.9521 66.3804 76.1936 90.5519 94.5696 115.6650 127.5599 130.9759 136.3297 146.8404 156.3022 185.3463 204.7286 223.2171 233.6157 248.7470 266.4020 275.7630 301.7054 326.7583 329.3764 350.1121 369.7040 402.4367 415.3909 441.0722 456.8618 489.9708 499.2590 513.6801 526.2078 541.5941 560.1921 582.7487 597.2843 638.7798 654.5639 705.3064 717.0681 767.0271 793.0065 835.0346 846.3067 863.1259 874.3277 886.5755 896.7808 907.6393 948.9079 962.0005 967.1602 969.4745 977.9778 978.3343 1007.7122 1012.4107 1019.7557 1031.1731 1034.0439 1048.2540 1059.5218 1062.4655 1074.4509 1076.8588 1088.5202 1097.7897 1109.4331 1139.3321 1171.5344 1189.4541 1197.8048 1206.8191 1231.6422 1246.3885 1277.7284 1292.4387 1316.9100 1326.4702 1328.2995 1338.8129 1350.9113 1367.6757 1371.9552 1387.3538 1405.6862 1406.7528 1406.8614 1410.9266 1419.4338 1425.3298 1433.9573 1437.7388 1450.4365 1456.7261 1458.5956 1469.6848 1470.1848 1472.0745 1472.3959 1476.1961 1479.4389 1492.3862 1497.3524 1643.5746 1655.5841 1686.7850 1705.9394 1712.2966 3001.1935 3009.3023 3015.3457 3023.5978 3024.8882 3027.2431 3043.6807 3048.1226 3052.5839 3068.6478 3073.9568 3076.3411 3078.0872 3093.7805 3094.9139 3098.4622 3113.0894 3116.3698 3126.2159 3129.3816 3138.4420 3140.5714 3145.7697 3169.8608 3182.3019 3215.4452 3.3126 4.0175 4.5934 4.6435 8.0302 3.8620 2.3924 3.4340 2.8035 1.3004 1.5955 1.6214 2.7201 2.2306 2.6923 1.5920 1.1878 1.7804 2.6314 1.7892 3.3106 2.1360 2.2873 3.3252 3.3113 2.9826 4.2079 2.5326 3.9860 2.6843 2.7254 3.5966 2.7437 2.9002 2.7986 3.2458 1.4704 4.1989 2.5931 3.8374 3.8372 3.8377 4.4028 3.3708 4.9765 4.1512 3.5200 3.2291 1.7104 2.3923 2.4477 2.5536 1.4000 1.8023 1.4131 1.6562 1.9615 1.5743 1.5960 1.4305 1.7891 1.2116 1.8704 2.2130 2.2913 2.1306 1.6750 1.4122 1.5451 1.6713 2.0729 1.7329 2.5167 1.3183 2.0385 1.9510 1.2956 2.4952 1.7133 2.5772 1.3435 1.9381 1.8680 1.8100 1.3265 1.4827 1.7431 1.6661 1.3634 1.5273 1.2827 1.2965 1.2758 1.1158 1.6561 1.1951 1.0492 1.0636 1.1643 1.0428 1.0547 1.0596 1.0662 1.0736 1.0804 1.0693 1.1767 10.5861 9.8537 4.5186 9.3284 6.3556 1.0382 1.0409 1.0357 1.0455 1.0554 1.0409 1.0996 1.0993 1.1010 1.0619 1.1022 1.0956 1.1017 1.1023 1.1000 1.0865 1.0970 1.1032 1.0642 1.1011 1.0871 1.0950 1.0873 1.0888 1.0870 1.1143 0.0008 0.0017 0.0030 0.0043 0.0128 0.0100 0.0082 0.0166 0.0148 0.0103 0.0153 0.0164 0.0298 0.0283 0.0388 0.0322 0.0293 0.0523 0.0846 0.0652 0.1384 0.0957 0.1227 0.2092 0.2117 0.2154 0.3389 0.2417 0.4052 0.3077 0.3352 0.5087 0.4029 0.4509 0.4566 0.5610 0.2719 0.8401 0.5450 0.9226 0.9687 1.1248 1.3338 1.1684 1.8439 1.7054 1.4854 1.4174 0.7704 1.1079 1.1598 1.2395 0.7427 0.9827 0.7788 0.9172 1.1053 0.8878 0.9549 0.8638 1.0962 0.7590 1.1783 1.4327 1.5155 1.4170 1.1393 0.9649 1.0787 1.1867 1.5032 1.3253 2.0351 1.0989 1.7232 1.6741 1.1580 2.2838 1.6480 2.5364 1.3728 2.0092 1.9419 1.9115 1.4263 1.6341 1.9331 1.8894 1.5873 1.7807 1.4959 1.5207 1.5145 1.3356 2.0064 1.4555 1.3005 1.3297 1.4594 1.3271 1.3432 1.3529 1.3619 1.3784 1.3932 1.4032 1.5544 16.8486 15.9129 7.5748 15.9950 10.9791 5.5097 5.5540 5.5481 5.6315 5.6896 5.6204 6.0019 6.0178 6.0448 5.8915 6.1365 6.1091 6.1499 6.2162 6.2080 6.1457 6.2641 6.3123 6.1279 6.3531 6.3091 6.3630 6.3394 6.4459 6.4856 6.7880 0.1722 1.4457 4.0625 3.4821 4.3082 0.7942 1.3304 9.9856 0.6450 0.3836 0.6801 2.8237 1.0308 0.4226 2.7011 0.2962 1.4700 5.2167 8.5046 4.3465 2.3206 0.4011 6.4762 5.6799 6.9091 0.2667 14.2504 1.0627 0.8798 5.5827 20.5556 13.4972 5.2591 2.6330 26.6310 2.1645 29.1178 2.9154 4.9996 12.0693 10.9933 1.8459 19.3956 3.4094 9.0153 22.2284 21.6278 25.7424 28.8533 12.0439 26.3335 3.4866 99.6402 51.1286 0.9857 2.6218 43.5573 28.2964 33.7497 24.0935 68.2148 48.3230 0.9765 60.6170 41.9080 81.3460 3.8684 68.7405 173.2690 1.0287 43.0824 72.0234 7.9872 47.0145 18.4777 50.6868 55.3505 135.9150 43.9509 481.8911 6.5160 78.0444 9.4804 3.9202 28.1141 28.4021 48.5492 41.5810 7.4300 79.8248 27.0237 15.5986 10.7860 24.6335 26.8649 13.4729 29.0653 3.4025 12.3988 0.7722 13.7357 27.1747 47.6399 14.6655 5.1908 17.7607 0.6793 1211.1475 1115.2041 48.9024 59.6521 10.0103 50.4774 84.9370 47.6200 10.9981 29.3180 65.2974 32.1618 50.2927 11.5965 7.1771 25.0119 3.6619 80.1635 47.9493 36.1504 13.8128 36.0132 3.5435 21.5597 17.2534 19.1208 13.0087 11.0148 10.2166 25.4259 11.9377 -0.03 -0.02 -0.03 -0.05 -0.08 0.03 -0.00 -0.00 0.06 0.00 0.02 -0.05 -0.01 0.00 -0.08 -0.02 -0.01 -0.05 0.02 0.04 -0.03 0.01 0.03 -0.05 0.00 0.01 -0.09 -0.03 -0.04 -0.01 0.07 0.05 0.05 -0.04 -0.04 0.01 0.18 0.14 0.26 0.05 0.03 0.01 -0.01 -0.03 0.04 -0.04 -0.04 -0.01 -0.03 -0.03 0.00 -0.01 -0.02 0.04 -0.04 -0.05 -0.03 -0.03 -0.02 -0.01 -0.01 0.02 -0.04 -0.00 0.04 -0.06 -0.01 -0.01 -0.11 -0.03 -0.03 -0.05 0.02 0.05 0.00 0.03 0.07 -0.04 0.01 0.03 -0.02 0.01 0.03 -0.02 0.00 0.01 -0.07 0.03 0.06 -0.07 -0.06 -0.04 -0.23 -0.06 -0.07 0.01 0.32 0.20 0.24 0.22 0.17 0.32 0.08 0.12 0.39 -0.02 -0.00 0.13 -0.02 -0.02 -0.12 0.16 0.11 0.00 -0.00 0.00 0.05 -0.01 -0.05 0.07 -0.07 -0.00 0.03 0.03 -0.09 -0.03 -0.09 -0.07 -0.10 -0.01 -0.02 0.02 -0.05 -0.05 -0.02 -0.01 0.03 -0.05 0.01 0.07 -0.08 -0.01 0.03 -0.05 0.01 -0.05 0.06 0.00 -0.02 0.00 -0.10 0.08 -0.01 0.11 -0.03 -0.05 0.03 -0.01 -0.02 0.04 0.00 -0.04 0.16 -0.10 0.01 0.16 -0.01 -0.12 -0.00 -0.04 0.05 0.02 -0.02 0.01 -0.06 -0.02 0.06 0.01 -0.03 0.07 -0.12 0.03 0.01 -0.08 -0.05 0.14 -0.02 0.01 0.10 0.03 -0.01 0.01 -0.01 0.03 -0.03 -0.05 0.05 0.02 0.08 -0.04 -0.01 -0.02 0.06 -0.11 -0.07 0.08 -0.10 -0.10 0.09 -0.04 0.02 0.03 -0.07 0.03 0.04 -0.09 0.20 -0.11 -0.01 0.19 -0.12 0.01 0.13 -0.11 0.06 0.21 -0.01 -0.15 0.12 0.04 -0.16 0.20 -0.02 -0.12 0.03 -0.08 0.09 0.00 -0.08 0.08 -0.18 0.04 0.03 -0.10 0.05 -0.05 -0.11 0.03 0.00 -0.08 -0.06 0.14 -0.05 -0.09 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Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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oldchk=opt-b3lyp-pople.chk #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 CONF111 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1911.1507228703 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0571074373 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.251459 0.000000 4.447705 5.685776 0.000000 3.093375 3.615584 6.319827 0.000000 2.939073 3.797092 6.794922 1.504363 0.000000 2.359240 2.377097 6.372272 1.539258 1.551313 0.000000 3.081922 4.058224 5.161657 1.517566 2.630792 2.651252 0.000000 4.535330 4.561372 7.554021 1.517965 2.581575 2.575838 2.529091 0.000000 2.844547 4.440381 6.366849 2.625624 1.483352 2.681210 3.096452 3.879358 0.000000 1.338884 1.225692 5.379648 2.646648 2.688993 1.472562 3.107928 3.843099 3.239785 0.000000 3.780838 5.357618 7.271171 3.876528 2.521861 3.743105 4.426319 4.984468 1.342161 4.236579 0.000000 1.456303 2.723024 3.595288 4.450870 4.391123 3.720276 4.158036 5.858920 4.122782 2.410643 4.893890 0.000000 4.762207 5.881108 8.633682 4.575230 3.083069 4.225523 5.478351 5.400995 2.526028 4.902510 1.505554 5.914112 0.000000 4.471496 6.360052 7.226077 5.086625 3.891196 5.031685 5.294366 6.282397 2.476622 5.255441 1.507845 5.267531 2.534542 0.000000 2.468650 3.289950 2.439995 4.807898 5.184230 4.403263 4.119657 6.086836 5.058442 3.167582 6.024046 1.529203 7.158328 6.374577 0.000000 2.350315 4.141589 3.481381 5.217249 4.911533 4.680180 4.784745 6.716805 4.172461 3.607981 4.667043 1.512666 5.831454 4.594626 2.420031 0.000000 3.267636 5.047270 2.406330 5.798396 5.724072 5.546923 5.022340 7.263245 4.945532 4.525623 5.528913 2.370665 6.838574 5.282206 2.430290 1.349201 0.000000 3.344542 4.708868 1.228574 5.589970 5.886401 5.441900 4.633572 6.931592 5.428040 4.363422 6.282096 2.402454 7.587312 6.296335 1.517385 2.304085 1.469127 0.000000 2.978735 4.751912 4.890101 5.681439 4.977448 5.012287 5.536554 7.182163 4.006776 4.138152 4.061558 2.594761 5.060202 3.768237 3.833749 1.484864 2.551134 3.758621 0.000000 4.586432 6.505909 3.008042 6.873487 6.708423 6.780901 6.001132 8.332845 5.700395 5.895862 6.082910 3.830600 7.447805 5.474064 3.862882 2.555965 1.496367 2.600123 3.186277 0.000000 4.928248 7.063895 3.759839 6.638918 6.435185 6.824502 5.705162 8.037687 5.286547 6.236144 5.601828 4.593955 7.042985 4.830913 4.686585 3.361714 2.526813 3.480061 3.743904 1.512387 0.000000 4.390142 6.590743 4.076527 5.582868 5.392026 5.956857 4.663374 6.923891 4.249533 5.615325 4.658966 4.452747 6.148305 4.027058 4.626346 3.461418 2.932942 3.691697 3.822542 2.540507 1.332177 0.000000 3.914782 4.456183 7.878845 2.182216 1.084532 2.177735 3.511459 2.666483 2.169832 3.486755 2.758389 5.360252 2.787541 4.240323 6.215903 5.879564 6.756103 6.960908 5.786048 7.708064 7.384927 6.311989 0.000000 3.264202 2.548732 7.288180 2.220194 2.242115 1.083114 3.512652 2.656760 3.539032 2.115473 4.431537 4.513503 4.586795 5.819818 5.192261 5.582221 6.513859 6.360408 5.845248 7.792326 7.889806 7.035332 2.392341 0.000000 3.519697 4.036900 5.027264 2.150766 3.498772 3.099177 1.094240 2.758118 4.123050 3.358887 5.463603 4.383992 6.467752 6.339049 4.015086 5.214836 5.340773 4.653039 6.162545 6.404870 6.257699 5.335127 4.320201 3.791371 0.000000 4.005741 5.139692 5.643970 2.145272 3.098208 3.528304 1.094507 2.775960 3.382546 4.144964 4.610910 5.060326 5.693857 5.361331 4.985018 5.471176 5.570532 5.254879 6.147200 6.337644 5.789910 4.623453 3.831130 4.341296 1.768394 0.000000 2.393455 3.868689 4.280466 2.193552 2.828527 2.849934 1.087896 3.493766 2.831145 2.861947 4.111168 3.308455 5.339345 4.760800 3.311920 3.765413 3.947911 3.664415 4.583418 4.921063 4.691059 3.731821 3.863286 3.867717 1.764518 1.766959 0.000000 4.854775 4.538713 7.491735 2.162205 3.464398 3.031056 2.785709 1.094701 4.749785 4.050650 5.931733 6.034799 6.400196 7.196971 6.035713 7.047015 7.510274 6.969755 7.688412 8.654419 8.467850 7.422469 3.659614 2.997387 2.564580 3.138145 3.787709 0.000000 4.958216 4.728575 8.401604 2.173952 2.709761 2.705275 3.483381 1.092682 4.134392 4.105787 5.050041 6.329970 5.155125 6.466397 6.740322 7.218887 7.917558 7.682474 7.523041 9.020891 8.762435 7.657975 2.388795 2.404215 3.765813 3.775639 4.342272 1.773091 0.000000 5.233766 5.555944 7.926824 2.153497 3.069978 3.478915 2.779124 1.095023 4.138128 4.736866 5.174720 6.559389 5.635512 6.371036 6.731780 7.257228 7.690882 7.396588 7.697901 8.620170 8.141352 6.939502 3.076004 3.676880 3.103199 2.576573 3.791819 1.770865 1.771462 0.000000 2.592012 4.537638 5.438374 2.807955 2.191972 3.085523 2.704216 4.189191 1.083315 3.328219 2.075130 3.685770 3.480936 2.626522 4.428586 3.568805 4.114976 4.578581 3.645659 4.796904 4.314251 3.236721 3.082691 4.097423 3.723364 2.938809 2.150421 4.927675 4.684097 4.377957 0.000000 2.080010 2.496223 4.387575 5.040149 4.878373 4.022616 4.984792 6.369366 4.734787 2.598931 5.376222 1.090255 6.185589 5.815889 2.208428 2.174299 3.166881 3.232098 2.877606 4.574839 5.485507 5.440622 5.735097 4.612267 5.154917 5.952965 4.245701 6.510901 6.698920 7.177997 4.492475 0.000000 4.970910 6.010354 8.872383 5.338269 3.838512 4.725538 6.222823 6.250306 3.227014 5.156963 2.143474 5.946808 1.096656 2.786249 7.320832 5.787507 6.895965 7.759947 4.808015 7.489162 7.232210 6.504058 3.624906 5.033797 7.172675 6.550068 5.963043 7.192788 5.966868 6.593492 4.091737 6.063425 0.000000 4.754666 5.490349 8.883957 4.140539 2.693711 3.709115 5.283885 4.759325 2.711785 4.593455 2.183787 6.021368 1.090322 3.494822 7.216023 6.206801 7.258612 7.835240 5.598985 8.033939 7.708047 6.766030 2.097984 3.852596 6.191842 5.568912 5.324325 5.742539 4.343781 5.081507 3.783565 6.224513 1.768063 0.000000 5.746399 6.932572 9.420946 5.270616 3.844644 5.139190 6.129365 5.945996 3.249265 5.920543 2.150189 6.901795 1.096370 2.787572 8.100441 6.712913 7.632681 8.426290 5.898166 8.099473 7.529728 6.584438 3.418976 5.480042 7.159107 6.172118 6.049965 7.001325 5.678998 6.004745 4.124878 7.230435 1.755998 1.772358 0.000000 5.497270 7.351920 8.102096 5.720254 4.528635 5.832128 5.945369 6.764695 3.203694 6.220159 2.155618 6.338408 2.805474 1.096772 7.390456 5.639441 6.230171 7.243484 4.808861 6.271731 5.442164 4.589525 4.704674 6.569902 7.024135 5.839435 5.517296 7.742168 6.911686 6.702386 3.403052 6.908870 3.153910 3.811132 2.611312 0.000000 4.207607 6.306053 6.348420 5.035141 4.088536 5.123155 4.925386 6.326606 2.606431 5.186023 2.170119 4.849796 3.485093 1.092459 5.787508 4.019148 4.481828 5.507126 3.405049 4.542054 3.778460 2.946752 4.660908 6.041619 5.931877 4.949882 4.251956 7.155824 6.686898 6.382309 2.286438 5.545750 3.783065 4.335690 3.796627 1.776380 0.000000 4.709604 6.511848 7.496773 5.807054 4.540977 5.491305 6.073734 7.054733 3.201651 5.522269 2.154092 5.312983 2.789071 1.096667 6.561609 4.530176 5.337972 6.494125 3.407846 5.495828 5.058360 4.511041 4.865677 6.217941 7.071255 6.269439 5.456844 7.939446 7.165452 7.255733 3.393304 5.701235 2.591653 3.798633 3.123760 1.757230 1.773413 0.000000 2.511368 3.114679 2.773089 4.122028 4.780750 3.941240 3.325900 5.272975 4.882715 2.921860 6.013616 2.189525 7.141548 6.533843 1.091365 3.209160 3.202865 2.157921 4.558699 4.556518 5.118618 4.814959 5.804979 4.714444 3.035223 4.211307 2.699624 5.115808 6.006523 5.897446 4.268532 2.909000 7.450078 7.088272 8.053500 7.495056 5.966244 6.878470 0.000000 3.297736 3.517018 2.798727 5.639884 6.058901 5.095817 5.031496 6.824389 6.035910 3.755221 6.972145 2.191246 8.021670 7.343365 1.092367 3.137175 3.131094 2.144772 4.488226 4.498802 5.520011 5.613526 7.047612 5.742343 4.776993 5.938560 4.319876 6.655161 7.429511 7.544322 5.474905 2.391935 8.106468 8.028785 9.005085 8.383883 6.792278 7.443828 1.767577 0.000000 2.652127 4.486215 5.460934 4.972754 4.078914 4.308146 5.035090 6.438755 3.055226 3.695702 3.004079 2.835687 3.971020 2.883579 4.193119 2.120274 3.249398 4.313081 1.094009 3.930665 4.152475 3.882385 4.807604 5.125982 5.785012 5.608909 4.194473 7.051660 6.698931 6.929786 2.892474 3.162105 3.770436 4.515131 4.828804 3.964029 2.726638 2.593025 4.706265 4.961409 0.000000 3.439848 4.771778 5.493283 6.289924 5.540410 5.389358 6.295283 7.751260 4.725422 4.393469 4.695633 2.882960 5.451035 4.507678 4.208434 2.123334 3.251566 4.337071 1.095964 3.945701 4.713048 4.900964 6.267620 6.081523 6.852286 7.003207 5.394757 8.219264 7.990581 8.368955 4.531025 2.739927 5.011155 5.921372 6.342996 5.539316 4.326800 3.960124 5.028372 4.641758 1.756817 0.000000 3.922339 5.814572 5.138487 6.429812 5.690053 5.919574 6.168380 7.934870 4.528434 5.142902 4.404172 3.524148 5.453526 3.725283 4.566105 2.151161 2.737424 4.149226 1.089722 2.812960 3.230029 3.522568 6.478199 6.796927 6.847538 6.639111 5.174488 8.489679 8.315533 8.344179 4.073151 3.888719 5.184932 6.149388 6.148052 4.643543 3.236462 3.285363 5.308292 5.235840 1.776608 1.781400 0.000000 5.353119 7.118335 2.681834 7.587445 7.579565 7.553831 6.579986 9.001085 6.655218 6.608990 7.122036 4.463652 8.506915 6.536992 4.153879 3.380983 2.126352 2.711020 4.182527 1.095747 2.130416 3.246334 8.610541 8.557759 6.842871 6.895263 5.526811 9.223294 9.754466 9.275943 5.706623 5.178454 8.570064 9.060704 9.160514 7.305598 5.574212 6.585743 4.834617 4.625306 4.977568 4.837618 3.842293 0.000000 5.043387 6.922254 3.943889 7.530497 7.181235 7.282226 6.811512 9.025969 6.084459 6.355873 6.258091 4.223911 7.519637 5.503703 4.523094 2.794724 2.137314 3.427041 2.975890 1.095631 2.130089 3.220868 8.123760 8.254236 7.280256 7.183747 5.726082 9.408399 9.628140 9.352034 5.294433 4.777595 7.411182 8.183583 8.158550 6.291184 4.668270 5.315939 5.338942 5.058302 3.853159 3.563582 2.350246 1.749194 0.000000 6.005065 8.147469 4.522769 7.625939 7.390081 7.867166 6.668424 8.992824 6.175083 7.315348 6.364668 5.648301 7.777608 5.414221 5.709656 4.357120 3.489478 4.416864 4.588246 2.196639 1.088151 2.092202 8.301116 8.934866 7.227833 6.649253 5.690318 9.445239 9.725201 9.022940 5.225274 6.502496 7.946039 8.519090 8.162907 5.873976 4.366625 5.601475 6.153579 6.489638 5.021551 5.503219 3.890986 2.492604 2.516882 0.000000 5.178269 7.377102 4.988077 5.879509 5.663889 6.447847 4.973202 7.101834 4.482551 6.322023 4.783719 5.426051 6.243601 4.046858 5.606667 4.486837 4.017627 4.708599 4.697042 3.519236 2.106896 1.084837 6.487160 7.513852 5.716076 4.697402 4.195904 7.671098 7.839142 6.953783 3.530728 6.420313 6.700275 6.906627 6.508155 4.358331 2.986086 4.675009 5.677371 6.620438 4.604513 5.785405 4.323942 4.136035 4.115312 2.422940 0.000000 3.380273 5.564660 3.794404 4.551177 4.415666 4.890670 3.671526 5.932120 3.394022 4.562288 4.025007 3.619319 5.522303 3.726092 3.855404 2.891724 2.623732 3.212595 3.408576 2.824298 2.119731 1.085127 5.387290 5.971704 4.367381 3.772850 2.698985 6.414235 6.659059 6.036074 2.337470 4.643694 5.927496 6.015512 6.074291 4.440400 2.750926 4.276401 3.940858 4.906359 3.322875 4.481194 3.425462 3.603056 3.562867 3.074797 1.848395 0.000000 C19H26O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2194,-.8006,-.8276;1.1613,-2.5325,-1.9151;-3.6605,-1.9219,1.0355;2.613,-1.1605,1.0986;2.7847,.0972,.2911;2.5029,-1.2448,-.4344;1.3865,-1.3717,1.967;3.8646,-1.7899,1.6831;1.8285,1.2298,.3469;1.2533,-1.5958,-1.1299;2.0194,2.457,-.1621;-1.0991,-1.1204,-1.3568;3.2317,2.886,-.945;.9712,3.528,.0046;-1.7968,-2.1906,-.5163;-1.909,.141,-1.1546;-2.9101,-.0445,-.2693;-2.8981,-1.4352,.2041;-1.5171,1.3921,-1.8518;-3.8656,.9776,.2613;-3.3193,1.8043,1.4039;-2.0897,1.7363,1.9119;3.8191,.3896,.1476;3.3561,-1.6991,-.923;1.2207,-2.4424,2.1204;1.5534,-.9153,2.9478;.4763,-.9486,1.5474;3.7306,-2.8688,1.8112;4.7359,-1.6257,1.0445;4.0762,-1.3571,2.6664;.8931,1.0464,.8615;-.9983,-1.3827,-2.4102;2.9326,3.2108,-1.9488;3.9796,2.1004,-1.0562;3.7092,3.7507,-.4693;1.3848,4.3974,.5299;.1011,3.1699,.5597;.6294,3.8889,-.973;-1.1207,-2.6588,.201;-2.238,-2.9787,-1.1307;-.4761,1.6337,-1.6177;-1.5698,1.2448,-2.9365;-2.1464,2.2375,-1.5743;-4.779,.4764,.6008;-4.1757,1.6563,-.5409;-4.0286,2.5171,1.8196;-1.7884,2.3789,2.7324;-1.3454,1.0427,1.5345; 0.3553876 0.2235282 0.1796000 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.12D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 4.88D-07 NBFU= 639 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= 661 661 661 661 661 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.640288478601 -965.640288479 1 9.613450918322e+02 -6.069007111179e+03 2.230912810247e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT765.900S Tue Oct 8 00:30:45 2024 -19.17404 -19.12244 -19.11929 -10.31316 -10.26739 -10.24444 -10.20761 -10.19784 -10.18778 -10.18593 -10.18520 -10.17804 -10.17803 -10.17778 -10.17369 -10.16646 -10.15887 -10.15817 -10.15628 -10.15502 -10.15495 -10.15347 -1.11727 -1.05058 -1.02753 -0.88433 -0.87132 -0.80531 -0.80265 -0.76036 -0.74561 -0.73103 -0.70658 -0.69442 -0.68586 -0.67847 -0.67333 -0.63601 -0.58622 -0.56584 -0.56185 -0.55427 -0.52806 -0.51302 -0.49579 -0.49381 -0.47998 -0.47553 -0.47075 -0.46447 -0.45952 -0.44468 -0.44204 -0.43371 -0.42875 -0.42362 -0.41509 -0.41063 -0.40984 -0.40574 -0.39867 -0.39160 -0.38603 -0.38461 -0.38111 -0.37854 -0.37667 -0.36783 -0.36180 -0.36036 -0.35724 -0.34462 -0.34144 -0.32688 -0.32154 -0.31871 -0.29604 -0.27864 -0.27032 -0.26759 -0.26278 -0.22660 -0.06321 -0.01763 0.00141 0.00385 0.01192 0.01466 0.01821 0.02169 0.03058 0.03247 0.03337 0.03703 0.04153 0.04695 0.05106 0.05307 0.05417 0.05708 0.06288 0.06672 0.07040 0.07151 0.07654 0.08046 0.08424 0.08622 0.08804 0.09537 0.09605 0.10196 0.10312 0.10536 0.10998 0.11181 0.11419 0.11928 0.12149 0.12303 0.12787 0.12877 0.13196 0.13728 0.13870 0.14238 0.14761 0.14896 0.15203 0.15401 0.15580 0.15757 0.16420 0.16749 0.16956 0.17467 0.17672 0.18067 0.18360 0.18738 0.19075 0.19193 0.19493 0.19773 0.19860 0.20108 0.20177 0.20279 0.20809 0.20943 0.21129 0.21471 0.21591 0.21699 0.21943 0.22377 0.22542 0.22933 0.23008 0.23362 0.23505 0.23939 0.24123 0.24345 0.24561 0.24754 0.25263 0.25488 0.25740 0.25976 0.26096 0.26750 0.26900 0.27128 0.27296 0.27439 0.27890 0.28191 0.28551 0.28943 0.29072 0.29520 0.29587 0.30056 0.30212 0.30353 0.30903 0.30985 0.31490 0.31756 0.32513 0.32894 0.32975 0.33547 0.33614 0.33760 0.34524 0.34882 0.35524 0.35682 0.36217 0.36819 0.37186 0.37482 0.37714 0.37946 0.38353 0.39180 0.39623 0.39955 0.40593 0.41376 0.42074 0.42427 0.42932 0.43746 0.44405 0.44919 0.45631 0.45998 0.46671 0.46876 0.47610 0.47756 0.48603 0.49455 0.50463 0.51045 0.51504 0.51914 0.52879 0.53566 0.54052 0.54620 0.55355 0.55967 0.56553 0.57386 0.57765 0.58050 0.58637 0.59464 0.60300 0.60503 0.61009 0.61701 0.62081 0.62591 0.63066 0.63628 0.63744 0.64509 0.65118 0.65456 0.65839 0.66278 0.66745 0.67158 0.67673 0.67849 0.68410 0.68563 0.68676 0.69384 0.69638 0.70060 0.70441 0.70870 0.71213 0.71393 0.71790 0.72060 0.72641 0.73149 0.73579 0.74126 0.74213 0.74856 0.75397 0.75995 0.76082 0.76241 0.76943 0.77360 0.77531 0.78547 0.79149 0.79499 0.80680 0.81177 0.81447 0.81937 0.82307 0.82516 0.83709 0.84044 0.86000 0.86325 0.86726 0.88392 0.88751 0.89117 0.91073 0.92521 0.92849 0.93945 0.95270 0.96003 0.97023 0.98232 0.98559 1.00098 1.00731 1.01507 1.02467 1.03565 1.04430 1.06420 1.07427 1.07613 1.09502 1.10208 1.10933 1.11553 1.13036 1.14429 1.14912 1.17329 1.17455 1.18059 1.19138 1.19933 1.20172 1.21553 1.21792 1.22118 1.24299 1.24960 1.26912 1.27305 1.29296 1.29358 1.30477 1.32129 1.32481 1.34379 1.36455 1.37124 1.38720 1.39749 1.40150 1.40874 1.42658 1.42974 1.43290 1.44288 1.44709 1.45207 1.46945 1.47656 1.48097 1.48233 1.48480 1.49104 1.49816 1.50067 1.51049 1.51750 1.52505 1.52980 1.53595 1.54439 1.54766 1.55845 1.56540 1.57858 1.58421 1.59323 1.59612 1.60114 1.60524 1.61524 1.62043 1.62634 1.62927 1.63194 1.64337 1.65010 1.65664 1.66079 1.66895 1.67431 1.68115 1.68769 1.69023 1.69732 1.70102 1.70713 1.71357 1.72112 1.72933 1.73149 1.74187 1.74279 1.75789 1.76109 1.76768 1.77623 1.77830 1.78893 1.79349 1.80022 1.80783 1.80935 1.82093 1.82405 1.82798 1.84298 1.84889 1.86620 1.87297 1.88019 1.89124 1.90081 1.91003 1.92049 1.93379 1.93652 1.94126 1.94469 1.95355 1.96834 1.98422 1.99009 1.99879 2.01159 2.01638 2.01995 2.02952 2.05361 2.05755 2.07731 2.07886 2.09211 2.10247 2.11139 2.11379 2.12290 2.13519 2.15019 2.16287 2.16608 2.17043 2.18250 2.19092 2.20083 2.20903 2.21391 2.21765 2.22542 2.23884 2.24947 2.26132 2.28527 2.29474 2.31974 2.33113 2.33194 2.34712 2.36853 2.37224 2.39368 2.41629 2.43533 2.44469 2.44999 2.46205 2.46880 2.47774 2.48281 2.48824 2.50232 2.50910 2.52187 2.52304 2.53265 2.54152 2.54841 2.54921 2.55996 2.56203 2.56519 2.57784 2.58076 2.58565 2.59312 2.60212 2.61567 2.62697 2.63507 2.63761 2.65556 2.65610 2.66455 2.67143 2.67816 2.68528 2.69852 2.70342 2.71109 2.71179 2.72369 2.73352 2.73923 2.76457 2.77982 2.79080 2.79897 2.80474 2.80728 2.81924 2.82431 2.83792 2.85131 2.85764 2.86477 2.86638 2.87748 2.87914 2.88736 2.89658 2.89931 2.91639 2.92412 2.93284 2.95779 2.96281 2.97246 2.98406 2.98819 2.98951 3.00632 3.01906 3.03321 3.05054 3.05672 3.08416 3.09753 3.12647 3.14002 3.14198 3.15849 3.16567 3.17889 3.19451 3.20387 3.22022 3.22880 3.24093 3.24846 3.27343 3.29819 3.31829 3.32816 3.34161 3.36017 3.36492 3.37305 3.45189 3.50562 3.54860 3.56569 3.58503 3.60471 3.64188 3.68073 3.69380 3.75145 3.77216 3.77576 3.80554 3.80787 3.82034 3.82596 3.83290 3.84192 3.85541 3.85845 3.86208 3.86967 3.88486 3.90901 3.98913 3.99987 4.07349 4.09339 4.10295 4.19198 4.22282 4.27369 4.28856 4.32102 4.32610 4.38187 4.45401 4.54089 4.57803 4.63761 5.08345 5.10417 5.14435 5.22116 5.24368 5.46746 5.66880 5.75018 5.90485 23.67248 23.73765 23.78376 23.81857 23.83339 23.88175 23.88858 23.90012 23.91651 23.95094 23.96074 23.97040 24.00289 24.01037 24.01797 24.01963 24.21704 24.26747 24.27873 49.94066 50.02324 50.02582 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.077137 -0.387022 -0.439790 -0.011320 -0.113085 -0.215250 -0.674999 -0.243388 -0.120344 0.005825 0.388061 -0.289941 -0.511005 -0.808095 -0.344920 0.161570 0.976327 -0.163093 -0.601818 -0.911580 0.061739 -0.468438 0.182310 0.194992 0.163410 0.169246 0.152751 0.164413 0.157773 0.164537 0.146370 0.224369 0.162968 0.152527 0.162277 0.162061 0.166999 0.168719 0.232579 0.231458 0.200806 0.201048 0.179636 0.187299 0.197985 0.165008 0.162856 0.179030 -0.00000 2.9143 6.0657 -1.6439 6.9273 -136.6082 -142.4701 -138.7218 -10.9808 17.9319 -5.5868 2.6585 -3.2034 0.5449 -10.9808 17.9319 -5.5868 86.1173 38.8261 -11.3840 5.9500 61.4343 -44.0940 -1.5484 24.1755 10.7303 -42.5694 -5141.9407 -2966.7169 -1372.5946 -295.5266 121.7540 26.1206 -50.6276 67.3956 -26.2285 -1388.1233 -1139.4262 -758.4956 75.2508 77.1964 -8.0671 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON37 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction CONF111 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6402885 RMSD=2.312e-09 Dipole=1.1357997,-2.3348198,0.8285394 Quadrupole=4.1805963,-2.166249,-2.0143474,8.3153782,-13.0764248,-3.6418549 PG=C01[X(C19H26O3)] 0 0.1906014084 0.8152713885 0.8097202987 0 0.9751409559 2.6018782016 1.9329308315 0 -3.510537139 1.7761760758 -1.4619122376 0 2.7549601231 1.1892764306 -0.8794078959 0 2.8766341692 -0.0405143111 -0.0215503252 0 2.4900229081 1.31231064 0.6318783436 0 1.6165422557 1.3422831472 -1.8711734836 0 4.0424849434 1.8373129078 -1.355375228 0 1.9596224361 -1.2006279011 -0.1379932911 0 1.1687382907 1.6470555154 1.1891866131 0 2.1294552885 -2.4075820623 0.4239794737 0 -1.1818473618 1.1123550563 1.1956512842 0 3.2678119944 -2.7809225541 1.335820281 0 1.1304050644 -3.5116652232 0.1862933341 0 -1.8187455443 2.1392235217 0.2584401686 0 -1.9355274103 -0.1763499267 0.9520053185 0 -2.8474246783 -0.0431939078 -0.0334171437 0 -2.8231090392 1.3338636503 -0.5447448711 0 -1.583994569 -1.3964838226 1.7217574014 0 -3.7191040958 -1.1056709654 -0.6253886381 0 -3.0406856862 -1.9476436433 -1.6828120199 0 -1.7685377799 -1.8591973573 -2.0681854056 0 3.8985555224 -0.2998852347 0.2326420782 0 3.2784181995 1.8035073152 1.1889185591 0 1.4399813755 2.403309605 -2.0721981294 0 1.8920548942 0.8641428836 -2.8163830935 0 0.6798716652 0.9055265518 -1.5314536452 0 3.8948907707 2.9081204138 -1.5284547533 0 4.8494413017 1.7150529648 -0.6288582065 0 4.3621477882 1.3839315317 -2.2994808762 0 1.0759872317 -1.0575956578 -0.7481579555 0 -1.1935495957 1.4059793145 2.2455580404 0 2.8780355366 -3.086525537 2.3142559486 0 3.9808057192 -1.9719599288 1.4971336833 0 3.811994462 -3.6446254693 0.9359331661 0 1.6162218771 -4.3831648417 -0.2690947358 0 0.3114115114 -3.193444126 -0.4628997285 0 0.7017311653 -3.8551687082 1.135462978 0 -1.0862344714 2.606464973 -0.4020070976 0 -2.3388089192 2.9311840603 0.8021292313 0 -0.5190316963 -1.6150409987 1.5995166688 0 -1.7484832754 -1.2211325739 2.7910243628 0 -2.1608944159 -2.2663568602 1.4087043354 0 -4.606286722 -0.6398036038 -1.0687123043 0 -4.090633983 -1.7707149213 0.1620683921 0 -3.6866481351 -2.6911859282 -2.1453594185 0 -1.3706380529 -2.5152160901 -2.835119226 0 -1.0833939527 -1.1349871248 -1.6397023078 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1906,.8153,.8097;.9751,2.6019,1.9329;-3.5105,1.7762,-1.4619;2.755,1.1893,-.8794;2.8766,-.0405,-.0215;2.49,1.3123,.6319;1.6165,1.3423,-1.8712;4.0425,1.8373,-1.3554;1.9596,-1.2006,-.138;1.1687,1.6471,1.1892;2.1295,-2.4076,.424;-1.1818,1.1124,1.1957;3.2678,-2.7809,1.3358;1.1304,-3.5117,.1863;-1.8187,2.1392,.2584;-1.9355,-.1764,.952;-2.8474,-.0432,-.0334;-2.8231,1.3339,-.5447;-1.584,-1.3965,1.7218;-3.7191,-1.1057,-.6254;-3.0407,-1.9476,-1.6828;-1.7685,-1.8592,-2.0682;3.8986,-.2999,.2326;3.2784,1.8035,1.1889;1.44,2.4033,-2.0722;1.8921,.8641,-2.8164;.6799,.9055,-1.5315;3.8949,2.9081,-1.5285;4.8494,1.7151,-.6289;4.3621,1.3839,-2.2995;1.076,-1.0576,-.7482;-1.1936,1.406,2.2456;2.878,-3.0865,2.3143;3.9808,-1.972,1.4971;3.812,-3.6446,.9359;1.6162,-4.3832,-.2691;.3114,-3.1934,-.4629;.7017,-3.8552,1.1355;-1.0862,2.6065,-.402;-2.3388,2.9312,.8021;-.519,-1.615,1.5995;-1.7485,-1.2211,2.791;-2.1609,-2.2664,1.4087;-4.6063,-.6398,-1.0687;-4.0906,-1.7707,.1621;-3.6866,-2.6912,-2.1454;-1.3706,-2.5152,-2.8351;-1.0834,-1.135,-1.6397; oldchk=opt-b3lyp-pople.chk #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 CONF111 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1911.1507228703 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0571074373 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.251459 0.000000 4.447705 5.685776 0.000000 3.093375 3.615584 6.319827 0.000000 2.939073 3.797092 6.794922 1.504363 0.000000 2.359240 2.377097 6.372272 1.539258 1.551313 0.000000 3.081922 4.058224 5.161657 1.517566 2.630792 2.651252 0.000000 4.535330 4.561372 7.554021 1.517965 2.581575 2.575838 2.529091 0.000000 2.844547 4.440381 6.366849 2.625624 1.483352 2.681210 3.096452 3.879358 0.000000 1.338884 1.225692 5.379648 2.646648 2.688993 1.472562 3.107928 3.843099 3.239785 0.000000 3.780838 5.357618 7.271171 3.876528 2.521861 3.743105 4.426319 4.984468 1.342161 4.236579 0.000000 1.456303 2.723024 3.595288 4.450870 4.391123 3.720276 4.158036 5.858920 4.122782 2.410643 4.893890 0.000000 4.762207 5.881108 8.633682 4.575230 3.083069 4.225523 5.478351 5.400995 2.526028 4.902510 1.505554 5.914112 0.000000 4.471496 6.360052 7.226077 5.086625 3.891196 5.031685 5.294366 6.282397 2.476622 5.255441 1.507845 5.267531 2.534542 0.000000 2.468650 3.289950 2.439995 4.807898 5.184230 4.403263 4.119657 6.086836 5.058442 3.167582 6.024046 1.529203 7.158328 6.374577 0.000000 2.350315 4.141589 3.481381 5.217249 4.911533 4.680180 4.784745 6.716805 4.172461 3.607981 4.667043 1.512666 5.831454 4.594626 2.420031 0.000000 3.267636 5.047270 2.406330 5.798396 5.724072 5.546923 5.022340 7.263245 4.945532 4.525623 5.528913 2.370665 6.838574 5.282206 2.430290 1.349201 0.000000 3.344542 4.708868 1.228574 5.589970 5.886401 5.441900 4.633572 6.931592 5.428040 4.363422 6.282096 2.402454 7.587312 6.296335 1.517385 2.304085 1.469127 0.000000 2.978735 4.751912 4.890101 5.681439 4.977448 5.012287 5.536554 7.182163 4.006776 4.138152 4.061558 2.594761 5.060202 3.768237 3.833749 1.484864 2.551134 3.758621 0.000000 4.586432 6.505909 3.008042 6.873487 6.708423 6.780901 6.001132 8.332845 5.700395 5.895862 6.082910 3.830600 7.447805 5.474064 3.862882 2.555965 1.496367 2.600123 3.186277 0.000000 4.928248 7.063895 3.759839 6.638918 6.435185 6.824502 5.705162 8.037687 5.286547 6.236144 5.601828 4.593955 7.042985 4.830913 4.686585 3.361714 2.526813 3.480061 3.743904 1.512387 0.000000 4.390142 6.590743 4.076527 5.582868 5.392026 5.956857 4.663374 6.923891 4.249533 5.615325 4.658966 4.452747 6.148305 4.027058 4.626346 3.461418 2.932942 3.691697 3.822542 2.540507 1.332177 0.000000 3.914782 4.456183 7.878845 2.182216 1.084532 2.177735 3.511459 2.666483 2.169832 3.486755 2.758389 5.360252 2.787541 4.240323 6.215903 5.879564 6.756103 6.960908 5.786048 7.708064 7.384927 6.311989 0.000000 3.264202 2.548732 7.288180 2.220194 2.242115 1.083114 3.512652 2.656760 3.539032 2.115473 4.431537 4.513503 4.586795 5.819818 5.192261 5.582221 6.513859 6.360408 5.845248 7.792326 7.889806 7.035332 2.392341 0.000000 3.519697 4.036900 5.027264 2.150766 3.498772 3.099177 1.094240 2.758118 4.123050 3.358887 5.463603 4.383992 6.467752 6.339049 4.015086 5.214836 5.340773 4.653039 6.162545 6.404870 6.257699 5.335127 4.320201 3.791371 0.000000 4.005741 5.139692 5.643970 2.145272 3.098208 3.528304 1.094507 2.775960 3.382546 4.144964 4.610910 5.060326 5.693857 5.361331 4.985018 5.471176 5.570532 5.254879 6.147200 6.337644 5.789910 4.623453 3.831130 4.341296 1.768394 0.000000 2.393455 3.868689 4.280466 2.193552 2.828527 2.849934 1.087896 3.493766 2.831145 2.861947 4.111168 3.308455 5.339345 4.760800 3.311920 3.765413 3.947911 3.664415 4.583418 4.921063 4.691059 3.731821 3.863286 3.867717 1.764518 1.766959 0.000000 4.854775 4.538713 7.491735 2.162205 3.464398 3.031056 2.785709 1.094701 4.749785 4.050650 5.931733 6.034799 6.400196 7.196971 6.035713 7.047015 7.510274 6.969755 7.688412 8.654419 8.467850 7.422469 3.659614 2.997387 2.564580 3.138145 3.787709 0.000000 4.958216 4.728575 8.401604 2.173952 2.709761 2.705275 3.483381 1.092682 4.134392 4.105787 5.050041 6.329970 5.155125 6.466397 6.740322 7.218887 7.917558 7.682474 7.523041 9.020891 8.762435 7.657975 2.388795 2.404215 3.765813 3.775639 4.342272 1.773091 0.000000 5.233766 5.555944 7.926824 2.153497 3.069978 3.478915 2.779124 1.095023 4.138128 4.736866 5.174720 6.559389 5.635512 6.371036 6.731780 7.257228 7.690882 7.396588 7.697901 8.620170 8.141352 6.939502 3.076004 3.676880 3.103199 2.576573 3.791819 1.770865 1.771462 0.000000 2.592012 4.537638 5.438374 2.807955 2.191972 3.085523 2.704216 4.189191 1.083315 3.328219 2.075130 3.685770 3.480936 2.626522 4.428586 3.568805 4.114976 4.578581 3.645659 4.796904 4.314251 3.236721 3.082691 4.097423 3.723364 2.938809 2.150421 4.927675 4.684097 4.377957 0.000000 2.080010 2.496223 4.387575 5.040149 4.878373 4.022616 4.984792 6.369366 4.734787 2.598931 5.376222 1.090255 6.185589 5.815889 2.208428 2.174299 3.166881 3.232098 2.877606 4.574839 5.485507 5.440622 5.735097 4.612267 5.154917 5.952965 4.245701 6.510901 6.698920 7.177997 4.492475 0.000000 4.970910 6.010354 8.872383 5.338269 3.838512 4.725538 6.222823 6.250306 3.227014 5.156963 2.143474 5.946808 1.096656 2.786249 7.320832 5.787507 6.895965 7.759947 4.808015 7.489162 7.232210 6.504058 3.624906 5.033797 7.172675 6.550068 5.963043 7.192788 5.966868 6.593492 4.091737 6.063425 0.000000 4.754666 5.490349 8.883957 4.140539 2.693711 3.709115 5.283885 4.759325 2.711785 4.593455 2.183787 6.021368 1.090322 3.494822 7.216023 6.206801 7.258612 7.835240 5.598985 8.033939 7.708047 6.766030 2.097984 3.852596 6.191842 5.568912 5.324325 5.742539 4.343781 5.081507 3.783565 6.224513 1.768063 0.000000 5.746399 6.932572 9.420946 5.270616 3.844644 5.139190 6.129365 5.945996 3.249265 5.920543 2.150189 6.901795 1.096370 2.787572 8.100441 6.712913 7.632681 8.426290 5.898166 8.099473 7.529728 6.584438 3.418976 5.480042 7.159107 6.172118 6.049965 7.001325 5.678998 6.004745 4.124878 7.230435 1.755998 1.772358 0.000000 5.497270 7.351920 8.102096 5.720254 4.528635 5.832128 5.945369 6.764695 3.203694 6.220159 2.155618 6.338408 2.805474 1.096772 7.390456 5.639441 6.230171 7.243484 4.808861 6.271731 5.442164 4.589525 4.704674 6.569902 7.024135 5.839435 5.517296 7.742168 6.911686 6.702386 3.403052 6.908870 3.153910 3.811132 2.611312 0.000000 4.207607 6.306053 6.348420 5.035141 4.088536 5.123155 4.925386 6.326606 2.606431 5.186023 2.170119 4.849796 3.485093 1.092459 5.787508 4.019148 4.481828 5.507126 3.405049 4.542054 3.778460 2.946752 4.660908 6.041619 5.931877 4.949882 4.251956 7.155824 6.686898 6.382309 2.286438 5.545750 3.783065 4.335690 3.796627 1.776380 0.000000 4.709604 6.511848 7.496773 5.807054 4.540977 5.491305 6.073734 7.054733 3.201651 5.522269 2.154092 5.312983 2.789071 1.096667 6.561609 4.530176 5.337972 6.494125 3.407846 5.495828 5.058360 4.511041 4.865677 6.217941 7.071255 6.269439 5.456844 7.939446 7.165452 7.255733 3.393304 5.701235 2.591653 3.798633 3.123760 1.757230 1.773413 0.000000 2.511368 3.114679 2.773089 4.122028 4.780750 3.941240 3.325900 5.272975 4.882715 2.921860 6.013616 2.189525 7.141548 6.533843 1.091365 3.209160 3.202865 2.157921 4.558699 4.556518 5.118618 4.814959 5.804979 4.714444 3.035223 4.211307 2.699624 5.115808 6.006523 5.897446 4.268532 2.909000 7.450078 7.088272 8.053500 7.495056 5.966244 6.878470 0.000000 3.297736 3.517018 2.798727 5.639884 6.058901 5.095817 5.031496 6.824389 6.035910 3.755221 6.972145 2.191246 8.021670 7.343365 1.092367 3.137175 3.131094 2.144772 4.488226 4.498802 5.520011 5.613526 7.047612 5.742343 4.776993 5.938560 4.319876 6.655161 7.429511 7.544322 5.474905 2.391935 8.106468 8.028785 9.005085 8.383883 6.792278 7.443828 1.767577 0.000000 2.652127 4.486215 5.460934 4.972754 4.078914 4.308146 5.035090 6.438755 3.055226 3.695702 3.004079 2.835687 3.971020 2.883579 4.193119 2.120274 3.249398 4.313081 1.094009 3.930665 4.152475 3.882385 4.807604 5.125982 5.785012 5.608909 4.194473 7.051660 6.698931 6.929786 2.892474 3.162105 3.770436 4.515131 4.828804 3.964029 2.726638 2.593025 4.706265 4.961409 0.000000 3.439848 4.771778 5.493283 6.289924 5.540410 5.389358 6.295283 7.751260 4.725422 4.393469 4.695633 2.882960 5.451035 4.507678 4.208434 2.123334 3.251566 4.337071 1.095964 3.945701 4.713048 4.900964 6.267620 6.081523 6.852286 7.003207 5.394757 8.219264 7.990581 8.368955 4.531025 2.739927 5.011155 5.921372 6.342996 5.539316 4.326800 3.960124 5.028372 4.641758 1.756817 0.000000 3.922339 5.814572 5.138487 6.429812 5.690053 5.919574 6.168380 7.934870 4.528434 5.142902 4.404172 3.524148 5.453526 3.725283 4.566105 2.151161 2.737424 4.149226 1.089722 2.812960 3.230029 3.522568 6.478199 6.796927 6.847538 6.639111 5.174488 8.489679 8.315533 8.344179 4.073151 3.888719 5.184932 6.149388 6.148052 4.643543 3.236462 3.285363 5.308292 5.235840 1.776608 1.781400 0.000000 5.353119 7.118335 2.681834 7.587445 7.579565 7.553831 6.579986 9.001085 6.655218 6.608990 7.122036 4.463652 8.506915 6.536992 4.153879 3.380983 2.126352 2.711020 4.182527 1.095747 2.130416 3.246334 8.610541 8.557759 6.842871 6.895263 5.526811 9.223294 9.754466 9.275943 5.706623 5.178454 8.570064 9.060704 9.160514 7.305598 5.574212 6.585743 4.834617 4.625306 4.977568 4.837618 3.842293 0.000000 5.043387 6.922254 3.943889 7.530497 7.181235 7.282226 6.811512 9.025969 6.084459 6.355873 6.258091 4.223911 7.519637 5.503703 4.523094 2.794724 2.137314 3.427041 2.975890 1.095631 2.130089 3.220868 8.123760 8.254236 7.280256 7.183747 5.726082 9.408399 9.628140 9.352034 5.294433 4.777595 7.411182 8.183583 8.158550 6.291184 4.668270 5.315939 5.338942 5.058302 3.853159 3.563582 2.350246 1.749194 0.000000 6.005065 8.147469 4.522769 7.625939 7.390081 7.867166 6.668424 8.992824 6.175083 7.315348 6.364668 5.648301 7.777608 5.414221 5.709656 4.357120 3.489478 4.416864 4.588246 2.196639 1.088151 2.092202 8.301116 8.934866 7.227833 6.649253 5.690318 9.445239 9.725201 9.022940 5.225274 6.502496 7.946039 8.519090 8.162907 5.873976 4.366625 5.601475 6.153579 6.489638 5.021551 5.503219 3.890986 2.492604 2.516882 0.000000 5.178269 7.377102 4.988077 5.879509 5.663889 6.447847 4.973202 7.101834 4.482551 6.322023 4.783719 5.426051 6.243601 4.046858 5.606667 4.486837 4.017627 4.708599 4.697042 3.519236 2.106896 1.084837 6.487160 7.513852 5.716076 4.697402 4.195904 7.671098 7.839142 6.953783 3.530728 6.420313 6.700275 6.906627 6.508155 4.358331 2.986086 4.675009 5.677371 6.620438 4.604513 5.785405 4.323942 4.136035 4.115312 2.422940 0.000000 3.380273 5.564660 3.794404 4.551177 4.415666 4.890670 3.671526 5.932120 3.394022 4.562288 4.025007 3.619319 5.522303 3.726092 3.855404 2.891724 2.623732 3.212595 3.408576 2.824298 2.119731 1.085127 5.387290 5.971704 4.367381 3.772850 2.698985 6.414235 6.659059 6.036074 2.337470 4.643694 5.927496 6.015512 6.074291 4.440400 2.750926 4.276401 3.940858 4.906359 3.322875 4.481194 3.425462 3.603056 3.562867 3.074797 1.848395 0.000000 C19H26O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2194,-.8006,-.8276;1.1613,-2.5325,-1.9151;-3.6605,-1.9219,1.0355;2.613,-1.1605,1.0986;2.7847,.0972,.2911;2.5029,-1.2448,-.4344;1.3865,-1.3717,1.967;3.8646,-1.7899,1.6831;1.8285,1.2298,.3469;1.2533,-1.5958,-1.1299;2.0194,2.457,-.1621;-1.0991,-1.1204,-1.3568;3.2317,2.886,-.945;.9712,3.528,.0046;-1.7968,-2.1906,-.5163;-1.909,.141,-1.1546;-2.9101,-.0445,-.2693;-2.8981,-1.4352,.2041;-1.5171,1.3921,-1.8518;-3.8656,.9776,.2613;-3.3193,1.8043,1.4039;-2.0897,1.7363,1.9119;3.8191,.3896,.1476;3.3561,-1.6991,-.923;1.2207,-2.4424,2.1204;1.5534,-.9153,2.9478;.4763,-.9486,1.5474;3.7306,-2.8688,1.8112;4.7359,-1.6257,1.0445;4.0762,-1.3571,2.6664;.8931,1.0464,.8615;-.9983,-1.3827,-2.4102;2.9326,3.2108,-1.9488;3.9796,2.1004,-1.0562;3.7092,3.7507,-.4693;1.3848,4.3974,.5299;.1011,3.1699,.5597;.6294,3.8889,-.973;-1.1207,-2.6588,.201;-2.238,-2.9787,-1.1307;-.4761,1.6337,-1.6177;-1.5698,1.2448,-2.9365;-2.1464,2.2375,-1.5743;-4.779,.4764,.6008;-4.1757,1.6563,-.5409;-4.0286,2.5171,1.8196;-1.7884,2.3789,2.7324;-1.3454,1.0427,1.5345; 0.3553876 0.2235282 0.1796000 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.12D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 4.88D-07 NBFU= 639 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= 661 661 661 661 661 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.640288478603 -965.640288479 1 9.613450918322e+02 -6.069007111179e+03 2.230912810247e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8931 318.47 0.0005 0.000 82 83 0.70660 -965.497218756 2 Singlet-A 4.0590 305.46 0.0008 0.000 78 83 -0.11298 79 83 0.13981 80 83 0.59923 81 83 0.31393 3 Singlet-A 4.6670 265.66 0.0050 0.000 79 83 -0.22618 80 83 -0.25998 81 83 0.61508 4 Singlet-A 4.9388 251.04 0.1320 0.000 82 84 0.68865 5 Singlet-A 5.2075 238.09 0.1535 0.000 77 83 -0.10108 78 83 0.33338 79 83 0.57542 80 83 -0.14108 81 83 0.12676 6 Singlet-A 5.3482 231.82 0.1605 0.000 78 83 0.60653 79 83 -0.26288 80 83 0.20876 7 Singlet-A 5.5748 222.40 0.0048 0.000 82 85 -0.29973 82 86 0.58984 82 88 0.21913 8 Singlet-A 5.6565 219.19 0.0031 0.000 82 85 0.63311 82 86 0.26565 82 88 0.12438 9 Singlet-A 5.6946 217.72 0.0514 0.000 77 83 0.66087 77 84 -0.10396 79 83 0.11339 10 Singlet-A 5.7851 214.32 0.0220 0.000 75 84 -0.10329 77 83 -0.15105 77 84 -0.37380 78 84 0.26000 79 84 0.41639 81 84 0.19520 PT32135.900S Tue Oct 8 01:38:00 2024 -19.17404 -19.12244 -19.11929 -10.31316 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2.56519 2.57784 2.58076 2.58565 2.59312 2.60212 2.61567 2.62697 2.63507 2.63761 2.65556 2.65610 2.66455 2.67143 2.67816 2.68528 2.69852 2.70342 2.71109 2.71179 2.72369 2.73352 2.73923 2.76457 2.77982 2.79080 2.79897 2.80474 2.80728 2.81924 2.82431 2.83792 2.85131 2.85764 2.86477 2.86638 2.87748 2.87914 2.88736 2.89658 2.89931 2.91639 2.92412 2.93284 2.95779 2.96281 2.97246 2.98406 2.98819 2.98951 3.00632 3.01906 3.03321 3.05054 3.05672 3.08416 3.09753 3.12647 3.14002 3.14198 3.15849 3.16567 3.17889 3.19451 3.20387 3.22022 3.22880 3.24093 3.24846 3.27343 3.29819 3.31829 3.32816 3.34161 3.36017 3.36492 3.37305 3.45189 3.50562 3.54860 3.56569 3.58503 3.60471 3.64188 3.68073 3.69380 3.75145 3.77216 3.77576 3.80554 3.80787 3.82034 3.82596 3.83290 3.84192 3.85541 3.85845 3.86208 3.86967 3.88486 3.90901 3.98913 3.99987 4.07349 4.09339 4.10295 4.19198 4.22282 4.27369 4.28856 4.32102 4.32610 4.38187 4.45401 4.54089 4.57803 4.63761 5.08345 5.10417 5.14435 5.22116 5.24368 5.46746 5.66880 5.75018 5.90485 23.67248 23.73765 23.78376 23.81857 23.83339 23.88175 23.88858 23.90012 23.91651 23.95094 23.96074 23.97040 24.00289 24.01037 24.01797 24.01963 24.21704 24.26747 24.27873 49.94066 50.02324 50.02582 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.077137 -0.387022 -0.439790 -0.011320 -0.113085 -0.215249 -0.674999 -0.243388 -0.120344 0.005825 0.388061 -0.289941 -0.511005 -0.808095 -0.344920 0.161570 0.976326 -0.163093 -0.601818 -0.911580 0.061739 -0.468438 0.182310 0.194992 0.163410 0.169246 0.152751 0.164413 0.157773 0.164537 0.146370 0.224369 0.162968 0.152527 0.162277 0.162061 0.166999 0.168719 0.232579 0.231458 0.200806 0.201048 0.179636 0.187299 0.197985 0.165008 0.162856 0.179030 -0.00000 2.9143 6.0657 -1.6439 6.9273 -136.6082 -142.4701 -138.7218 -10.9808 17.9319 -5.5868 2.6585 -3.2034 0.5449 -10.9808 17.9319 -5.5868 86.1173 38.8261 -11.3840 5.9500 61.4343 -44.0940 -1.5484 24.1755 10.7303 -42.5694 -5141.9407 -2966.7169 -1372.5946 -295.5266 121.7540 26.1206 -50.6276 67.3956 -26.2285 -1388.1233 -1139.4262 -758.4956 75.2508 77.1964 -8.0671 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON37 APULGAR 2024-10-08T00:00:00.000 0 Electronicspectrum CONF111 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6402885 RMSD=2.620e-09 PG=C01 [X(C19H26O3)] 0 0.1906014084 0.8152713885 0.8097202987 0 0.9751409559 2.6018782016 1.9329308315 0 -3.510537139 1.7761760758 -1.4619122376 0 2.7549601231 1.1892764306 -0.8794078959 0 2.8766341692 -0.0405143111 -0.0215503252 0 2.4900229081 1.31231064 0.6318783436 0 1.6165422557 1.3422831472 -1.8711734836 0 4.0424849434 1.8373129078 -1.355375228 0 1.9596224361 -1.2006279011 -0.1379932911 0 1.1687382907 1.6470555154 1.1891866131 0 2.1294552885 -2.4075820623 0.4239794737 0 -1.1818473618 1.1123550563 1.1956512842 0 3.2678119944 -2.7809225541 1.335820281 0 1.1304050644 -3.5116652232 0.1862933341 0 -1.8187455443 2.1392235217 0.2584401686 0 -1.9355274103 -0.1763499267 0.9520053185 0 -2.8474246783 -0.0431939078 -0.0334171437 0 -2.8231090392 1.3338636503 -0.5447448711 0 -1.583994569 -1.3964838226 1.7217574014 0 -3.7191040958 -1.1056709654 -0.6253886381 0 -3.0406856862 -1.9476436433 -1.6828120199 0 -1.7685377799 -1.8591973573 -2.0681854056 0 3.8985555224 -0.2998852347 0.2326420782 0 3.2784181995 1.8035073152 1.1889185591 0 1.4399813755 2.403309605 -2.0721981294 0 1.8920548942 0.8641428836 -2.8163830935 0 0.6798716652 0.9055265518 -1.5314536452 0 3.8948907707 2.9081204138 -1.5284547533 0 4.8494413017 1.7150529648 -0.6288582065 0 4.3621477882 1.3839315317 -2.2994808762 0 1.0759872317 -1.0575956578 -0.7481579555 0 -1.1935495957 1.4059793145 2.2455580404 0 2.8780355366 -3.086525537 2.3142559486 0 3.9808057192 -1.9719599288 1.4971336833 0 3.811994462 -3.6446254693 0.9359331661 0 1.6162218771 -4.3831648417 -0.2690947358 0 0.3114115114 -3.193444126 -0.4628997285 0 0.7017311653 -3.8551687082 1.135462978 0 -1.0862344714 2.606464973 -0.4020070976 0 -2.3388089192 2.9311840603 0.8021292313 0 -0.5190316963 -1.6150409987 1.5995166688 0 -1.7484832754 -1.2211325739 2.7910243628 0 -2.1608944159 -2.2663568602 1.4087043354 0 -4.606286722 -0.6398036038 -1.0687123043 0 -4.090633983 -1.7707149213 0.1620683921 0 -3.6866481351 -2.6911859282 -2.1453594185 0 -1.3706380529 -2.5152160901 -2.835119226 0 -1.0833939527 -1.1349871248 -1.6397023078 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1906,.8153,.8097;.9751,2.6019,1.9329;-3.5105,1.7762,-1.4619;2.755,1.1893,-.8794;2.8766,-.0405,-.0215;2.49,1.3123,.6319;1.6165,1.3423,-1.8712;4.0425,1.8373,-1.3554;1.9596,-1.2006,-.138;1.1687,1.6471,1.1892;2.1295,-2.4076,.424;-1.1818,1.1124,1.1957;3.2678,-2.7809,1.3358;1.1304,-3.5117,.1863;-1.8187,2.1392,.2584;-1.9355,-.1764,.952;-2.8474,-.0432,-.0334;-2.8231,1.3339,-.5447;-1.584,-1.3965,1.7218;-3.7191,-1.1057,-.6254;-3.0407,-1.9476,-1.6828;-1.7685,-1.8592,-2.0682;3.8986,-.2999,.2326;3.2784,1.8035,1.1889;1.44,2.4033,-2.0722;1.8921,.8641,-2.8164;.6799,.9055,-1.5315;3.8949,2.9081,-1.5285;4.8494,1.7151,-.6289;4.3621,1.3839,-2.2995;1.076,-1.0576,-.7482;-1.1936,1.406,2.2456;2.878,-3.0865,2.3143;3.9808,-1.972,1.4971;3.812,-3.6446,.9359;1.6162,-4.3832,-.2691;.3114,-3.1934,-.4629;.7017,-3.8552,1.1355;-1.0862,2.6065,-.402;-2.3388,2.9312,.8021;-.519,-1.615,1.5995;-1.7485,-1.2211,2.791;-2.1609,-2.2664,1.4087;-4.6063,-.6398,-1.0687;-4.0906,-1.7707,.1621;-3.6866,-2.6912,-2.1454;-1.3706,-2.5152,-2.8351;-1.0834,-1.135,-1.6397; oldchk=opt-b3lyp-pople.chk #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 CONF111 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1224 A 1092 A 1092 1562 1224 82 82 1911.1507228703 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0571074373 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.251459 0.000000 4.447705 5.685776 0.000000 3.093375 3.615584 6.319827 0.000000 2.939073 3.797092 6.794922 1.504363 0.000000 2.359240 2.377097 6.372272 1.539258 1.551313 0.000000 3.081922 4.058224 5.161657 1.517566 2.630792 2.651252 0.000000 4.535330 4.561372 7.554021 1.517965 2.581575 2.575838 2.529091 0.000000 2.844547 4.440381 6.366849 2.625624 1.483352 2.681210 3.096452 3.879358 0.000000 1.338884 1.225692 5.379648 2.646648 2.688993 1.472562 3.107928 3.843099 3.239785 0.000000 3.780838 5.357618 7.271171 3.876528 2.521861 3.743105 4.426319 4.984468 1.342161 4.236579 0.000000 1.456303 2.723024 3.595288 4.450870 4.391123 3.720276 4.158036 5.858920 4.122782 2.410643 4.893890 0.000000 4.762207 5.881108 8.633682 4.575230 3.083069 4.225523 5.478351 5.400995 2.526028 4.902510 1.505554 5.914112 0.000000 4.471496 6.360052 7.226077 5.086625 3.891196 5.031685 5.294366 6.282397 2.476622 5.255441 1.507845 5.267531 2.534542 0.000000 2.468650 3.289950 2.439995 4.807898 5.184230 4.403263 4.119657 6.086836 5.058442 3.167582 6.024046 1.529203 7.158328 6.374577 0.000000 2.350315 4.141589 3.481381 5.217249 4.911533 4.680180 4.784745 6.716805 4.172461 3.607981 4.667043 1.512666 5.831454 4.594626 2.420031 0.000000 3.267636 5.047270 2.406330 5.798396 5.724072 5.546923 5.022340 7.263245 4.945532 4.525623 5.528913 2.370665 6.838574 5.282206 2.430290 1.349201 0.000000 3.344542 4.708868 1.228574 5.589970 5.886401 5.441900 4.633572 6.931592 5.428040 4.363422 6.282096 2.402454 7.587312 6.296335 1.517385 2.304085 1.469127 0.000000 2.978735 4.751912 4.890101 5.681439 4.977448 5.012287 5.536554 7.182163 4.006776 4.138152 4.061558 2.594761 5.060202 3.768237 3.833749 1.484864 2.551134 3.758621 0.000000 4.586432 6.505909 3.008042 6.873487 6.708423 6.780901 6.001132 8.332845 5.700395 5.895862 6.082910 3.830600 7.447805 5.474064 3.862882 2.555965 1.496367 2.600123 3.186277 0.000000 4.928248 7.063895 3.759839 6.638918 6.435185 6.824502 5.705162 8.037687 5.286547 6.236144 5.601828 4.593955 7.042985 4.830913 4.686585 3.361714 2.526813 3.480061 3.743904 1.512387 0.000000 4.390142 6.590743 4.076527 5.582868 5.392026 5.956857 4.663374 6.923891 4.249533 5.615325 4.658966 4.452747 6.148305 4.027058 4.626346 3.461418 2.932942 3.691697 3.822542 2.540507 1.332177 0.000000 3.914782 4.456183 7.878845 2.182216 1.084532 2.177735 3.511459 2.666483 2.169832 3.486755 2.758389 5.360252 2.787541 4.240323 6.215903 5.879564 6.756103 6.960908 5.786048 7.708064 7.384927 6.311989 0.000000 3.264202 2.548732 7.288180 2.220194 2.242115 1.083114 3.512652 2.656760 3.539032 2.115473 4.431537 4.513503 4.586795 5.819818 5.192261 5.582221 6.513859 6.360408 5.845248 7.792326 7.889806 7.035332 2.392341 0.000000 3.519697 4.036900 5.027264 2.150766 3.498772 3.099177 1.094240 2.758118 4.123050 3.358887 5.463603 4.383992 6.467752 6.339049 4.015086 5.214836 5.340773 4.653039 6.162545 6.404870 6.257699 5.335127 4.320201 3.791371 0.000000 4.005741 5.139692 5.643970 2.145272 3.098208 3.528304 1.094507 2.775960 3.382546 4.144964 4.610910 5.060326 5.693857 5.361331 4.985018 5.471176 5.570532 5.254879 6.147200 6.337644 5.789910 4.623453 3.831130 4.341296 1.768394 0.000000 2.393455 3.868689 4.280466 2.193552 2.828527 2.849934 1.087896 3.493766 2.831145 2.861947 4.111168 3.308455 5.339345 4.760800 3.311920 3.765413 3.947911 3.664415 4.583418 4.921063 4.691059 3.731821 3.863286 3.867717 1.764518 1.766959 0.000000 4.854775 4.538713 7.491735 2.162205 3.464398 3.031056 2.785709 1.094701 4.749785 4.050650 5.931733 6.034799 6.400196 7.196971 6.035713 7.047015 7.510274 6.969755 7.688412 8.654419 8.467850 7.422469 3.659614 2.997387 2.564580 3.138145 3.787709 0.000000 4.958216 4.728575 8.401604 2.173952 2.709761 2.705275 3.483381 1.092682 4.134392 4.105787 5.050041 6.329970 5.155125 6.466397 6.740322 7.218887 7.917558 7.682474 7.523041 9.020891 8.762435 7.657975 2.388795 2.404215 3.765813 3.775639 4.342272 1.773091 0.000000 5.233766 5.555944 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6.487160 7.513852 5.716076 4.697402 4.195904 7.671098 7.839142 6.953783 3.530728 6.420313 6.700275 6.906627 6.508155 4.358331 2.986086 4.675009 5.677371 6.620438 4.604513 5.785405 4.323942 4.136035 4.115312 2.422940 0.000000 3.380273 5.564660 3.794404 4.551177 4.415666 4.890670 3.671526 5.932120 3.394022 4.562288 4.025007 3.619319 5.522303 3.726092 3.855404 2.891724 2.623732 3.212595 3.408576 2.824298 2.119731 1.085127 5.387290 5.971704 4.367381 3.772850 2.698985 6.414235 6.659059 6.036074 2.337470 4.643694 5.927496 6.015512 6.074291 4.440400 2.750926 4.276401 3.940858 4.906359 3.322875 4.481194 3.425462 3.603056 3.562867 3.074797 1.848395 0.000000 C19H26O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2194,-.8006,-.8276;1.1613,-2.5325,-1.9151;-3.6605,-1.9219,1.0355;2.613,-1.1605,1.0986;2.7847,.0972,.2911;2.5029,-1.2448,-.4344;1.3865,-1.3717,1.967;3.8646,-1.7899,1.6831;1.8285,1.2298,.3469;1.2533,-1.5958,-1.1299;2.0194,2.457,-.1621;-1.0991,-1.1204,-1.3568;3.2317,2.886,-.945;.9712,3.528,.0046;-1.7968,-2.1906,-.5163;-1.909,.141,-1.1546;-2.9101,-.0445,-.2693;-2.8981,-1.4352,.2041;-1.5171,1.3921,-1.8518;-3.8656,.9776,.2613;-3.3193,1.8043,1.4039;-2.0897,1.7363,1.9119;3.8191,.3896,.1476;3.3561,-1.6991,-.923;1.2207,-2.4424,2.1204;1.5534,-.9153,2.9478;.4763,-.9486,1.5474;3.7306,-2.8688,1.8112;4.7359,-1.6257,1.0445;4.0762,-1.3571,2.6664;.8931,1.0464,.8615;-.9983,-1.3827,-2.4102;2.9326,3.2108,-1.9488;3.9796,2.1004,-1.0562;3.7092,3.7507,-.4693;1.3848,4.3974,.5299;.1011,3.1699,.5597;.6294,3.8889,-.973;-1.1207,-2.6588,.201;-2.238,-2.9787,-1.1307;-.4761,1.6337,-1.6177;-1.5698,1.2448,-2.9365;-2.1464,2.2375,-1.5743;-4.779,.4764,.6008;-4.1757,1.6563,-.5409;-4.0286,2.5171,1.8196;-1.7884,2.3789,2.7324;-1.3454,1.0427,1.5345; 0.3553876 0.2235282 0.1796000 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1092 RedAO= T EigKep= 1.26D-06 NBF= 1092 NBsUse= 1089 1.00D-06 EigRej= 9.64D-07 NBFU= 1089 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= 1214 1214 1214 1214 1214 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.647022230939 -965.702806588951 -0.055784358012 -965.702858159077 -0.000051570125 -965.703008806530 -0.000150647453 -965.703027723141 -0.000018916611 -965.703031131372 -0.000003408232 -965.703031242243 -0.000000110870 -965.703031271743 -0.000000029500 -965.703031272358 -0.000000000615 -965.703031272535 -0.000000000177 -965.703031273 10 9.611074580525e+02 -6.069059546050e+03 2.231140136104e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412559934 LenY= 1411060534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.98232 0.98601 0.99847 1.00096 1.00639 1.00950 1.01253 1.01501 1.02297 1.02907 1.03005 1.03118 1.03947 1.04291 1.05046 1.05439 1.06113 1.06157 1.06643 1.07052 1.07409 1.08586 1.08952 1.09189 1.09690 1.10281 1.10827 1.11320 1.11549 1.11957 1.12510 1.12848 1.13104 1.13655 1.14255 1.14517 1.14784 1.15033 1.15184 1.15870 1.16265 1.16605 1.16877 1.17325 1.17971 1.18177 1.18838 1.19175 1.19447 1.20238 1.20346 1.20962 1.21547 1.21882 1.21986 1.22283 1.23134 1.23331 1.23766 1.24110 1.25236 1.25545 1.25808 1.26337 1.26951 1.27083 1.27264 1.28080 1.28208 1.29161 1.29448 1.29895 1.30789 1.30912 1.31731 1.32284 1.32725 1.33456 1.33934 1.34140 1.34665 1.34799 1.34994 1.35480 1.35749 1.36140 1.36376 1.36917 1.37450 1.37620 1.38079 1.38643 1.39115 1.39436 1.40156 1.40427 1.41191 1.41543 1.42006 1.42087 1.42946 1.43025 1.43840 1.44163 1.44662 1.44834 1.45377 1.45760 1.46174 1.46590 1.46833 1.47519 1.48757 1.48860 1.49238 1.49466 1.49975 1.50556 1.51303 1.51932 1.52841 1.52905 1.53318 1.53637 1.54008 1.54755 1.55425 1.55719 1.56156 1.56404 1.57113 1.57423 1.58622 1.59069 1.59623 1.60101 1.60199 1.60423 1.61111 1.61742 1.62408 1.63164 1.64152 1.64935 1.65747 1.66017 1.66338 1.66619 1.67530 1.68835 1.68974 1.69688 1.70049 1.71329 1.71787 1.72536 1.73085 1.74200 1.74306 1.75180 1.75655 1.76236 1.77365 1.77592 1.78851 1.79335 1.80394 1.80530 1.82456 1.82904 1.83200 1.83569 1.85028 1.85732 1.86706 1.87103 1.87367 1.88002 1.89317 1.89968 1.90800 1.91103 1.92416 1.93443 1.93993 1.95089 1.95840 1.96003 1.97022 1.97609 1.98068 1.99901 2.00847 2.01948 2.02033 2.02750 2.03611 2.04853 2.05075 2.06341 2.06965 2.07449 2.08808 2.10002 2.10785 2.11348 2.12836 2.13401 2.13514 2.13899 2.14772 2.16589 2.17893 2.18039 2.18539 2.19507 2.19889 2.20858 2.21894 2.21960 2.23175 2.23946 2.25423 2.25743 2.26454 2.27625 2.27875 2.29058 2.29661 2.30545 2.32243 2.33174 2.34047 2.35675 2.36242 2.36786 2.37613 2.38642 2.40130 2.41506 2.42518 2.43249 2.44529 2.45775 2.46925 2.47832 2.48954 2.49143 2.49893 2.51500 2.52304 2.54642 2.55664 2.57179 2.59321 2.60162 2.62109 2.64072 2.64740 2.68609 2.69617 2.71105 2.72658 2.73503 2.74289 2.77753 2.79078 2.79600 2.80198 2.82127 2.82890 2.83561 2.84243 2.84474 2.86013 2.86383 2.87326 2.88055 2.88862 2.90104 2.90815 2.91111 2.91512 2.92067 2.92967 2.93474 2.93779 2.94908 2.95580 2.95960 2.96175 2.96844 2.97285 2.98103 2.98142 2.98550 2.99275 2.99968 3.01133 3.01594 3.01604 3.03151 3.03590 3.04215 3.04820 3.05473 3.06283 3.06573 3.07519 3.08233 3.08613 3.08967 3.09971 3.10771 3.11476 3.12186 3.12560 3.13175 3.13360 3.14144 3.14849 3.16034 3.16422 3.17170 3.17703 3.18520 3.19646 3.20388 3.20731 3.20959 3.21773 3.23096 3.23443 3.24023 3.24356 3.25544 3.26248 3.26466 3.27003 3.27382 3.28412 3.28588 3.28717 3.29769 3.30497 3.30927 3.31659 3.32134 3.32615 3.33481 3.34391 3.34678 3.35289 3.35840 3.36436 3.37360 3.38146 3.38650 3.39712 3.40406 3.41211 3.41706 3.42190 3.42463 3.42934 3.44144 3.44533 3.45141 3.45794 3.46497 3.49183 3.49569 3.50801 3.51315 3.52419 3.53054 3.53548 3.55128 3.55876 3.56449 3.56773 3.57027 3.57802 3.58839 3.59184 3.60115 3.61528 3.63334 3.63708 3.63910 3.64792 3.65374 3.65997 3.66702 3.68910 3.69577 3.70046 3.70474 3.71321 3.71909 3.73008 3.74503 3.75026 3.76224 3.76484 3.77753 3.78755 3.79781 3.80054 3.81459 3.82381 3.83353 3.84920 3.86097 3.87048 3.88264 3.89650 3.90661 3.91820 3.92515 3.94057 3.94199 3.95334 3.96431 3.96919 3.97583 3.98844 3.99647 4.00450 4.00958 4.01692 4.03039 4.04673 4.05012 4.05825 4.07434 4.09440 4.09747 4.11266 4.13282 4.14420 4.15543 4.15972 4.16581 4.17704 4.18819 4.21466 4.22826 4.23942 4.24833 4.26512 4.28051 4.28751 4.29804 4.30715 4.31630 4.33193 4.33814 4.34469 4.35118 4.35427 4.35963 4.36581 4.37049 4.38111 4.38423 4.38618 4.39046 4.39378 4.39606 4.41127 4.41833 4.42200 4.42786 4.43175 4.43786 4.44123 4.44772 4.45538 4.46606 4.48016 4.48094 4.49299 4.49842 4.50738 4.51273 4.52297 4.52797 4.53475 4.54084 4.54290 4.54951 4.55731 4.56229 4.56857 4.58013 4.58660 4.59669 4.60618 4.61354 4.61660 4.62110 4.63310 4.65398 4.66252 4.67500 4.68086 4.69139 4.69553 4.70500 4.71533 4.71688 4.73622 4.73933 4.75378 4.77156 4.77796 4.78989 4.79572 4.81006 4.81934 4.82507 4.84907 4.85590 4.86767 4.87454 4.88683 4.91169 4.94406 4.98198 4.99828 5.01847 5.03754 5.05620 5.06766 5.09563 5.10350 5.12080 5.14775 5.18684 5.21808 5.23961 5.25435 5.33706 5.35440 5.37717 5.39331 5.41401 5.43961 5.49468 5.50458 5.52054 5.53631 5.54399 5.54950 5.55751 5.56123 5.59193 5.60108 5.60545 5.65330 5.66450 5.68737 5.69025 5.70127 5.72136 5.73905 5.74797 5.75852 5.77711 5.78218 5.78928 5.80415 5.81496 5.81593 5.82590 5.83101 5.83430 5.84641 5.85353 5.86347 5.87300 5.88969 5.90427 5.92023 5.93910 6.03783 6.05544 6.13320 6.14687 6.16413 6.18578 6.29670 6.32465 6.45630 6.63452 6.65476 6.71353 6.94504 7.11550 7.13834 7.15732 7.16815 7.19080 7.21419 7.21802 7.22908 7.23410 7.24734 7.25197 7.27531 7.28755 7.29135 7.30222 7.30739 7.31779 7.32820 7.33577 7.36612 7.37149 7.38226 7.40064 7.40477 7.41824 7.43578 7.43952 7.45776 7.47523 7.48023 7.50297 7.50527 7.51237 7.52163 7.56617 7.59397 7.60862 7.62516 7.63152 7.63565 7.64702 7.66993 7.69237 7.69995 7.71343 7.71707 7.72626 7.75625 7.77508 7.78854 7.79827 7.80218 7.83213 7.85188 7.87836 7.89389 7.92683 7.94265 7.94943 7.96035 7.99118 8.03732 8.04415 8.05635 8.06707 8.07874 8.08872 8.11418 8.12439 8.12689 8.12928 8.14058 8.15404 8.15900 8.18473 8.19326 8.22316 8.25461 8.27850 8.30951 8.34179 8.41308 8.42595 8.45118 8.46888 8.50925 8.56261 8.62265 8.63239 8.67293 8.71455 8.75838 8.78538 8.88351 9.04087 9.32410 14.40673 14.41433 14.44005 14.46376 14.52006 14.56201 14.61916 14.66629 14.68284 14.80070 14.81670 14.98869 15.04583 15.11575 15.25861 24.17861 24.24881 24.29491 24.34568 24.45758 24.46183 24.47100 24.52996 24.54572 24.57373 24.57776 24.64554 24.68172 24.76484 25.10971 25.14790 25.68155 25.73928 25.77788 50.28511 50.41907 50.49078 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.199730 -0.845574 -0.893372 0.145839 -0.194450 -0.209859 -0.579364 -0.324980 -0.392505 0.648139 0.276534 -0.011679 -0.515378 -0.774077 0.013382 0.499188 0.528567 -0.137020 -0.722287 -0.277108 -0.343814 -0.477951 0.148919 0.153789 0.153000 0.158479 0.261050 0.157432 0.157265 0.158693 0.242505 0.168679 0.164059 0.156192 0.162306 0.163874 0.233313 0.182190 0.216247 0.180403 0.259189 0.180560 0.156116 0.163791 0.174523 0.148666 0.174128 0.312132 -0.00000 2.8936 6.0961 -1.6224 6.9403 -136.3948 -142.4357 -138.5090 -10.8756 17.8807 -5.6139 2.7184 -3.3226 0.6042 -10.8756 17.8807 -5.6139 83.7474 37.9520 -11.5823 5.9133 61.2116 -43.9370 -1.7441 23.8462 10.5182 -41.7854 -5137.2372 -2964.9991 -1372.0891 -290.6872 121.3886 25.8509 -49.9544 66.7164 -26.0579 -1387.7463 -1137.5208 -757.8455 74.6928 76.9159 -7.0054 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON37 APULGAR 2024-10-08T00:00:00.000 0 Single Point CONF111 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.7030313 RMSD=9.628e-09 Dipole=1.12887,-2.3472263,0.8196619 Quadrupole=4.2212792,-2.2600706,-1.9612086,8.2439926,-13.0362004,-3.66441 PG=C01 [X(C19H26O3)] 0 0.1906014084 0.8152713885 0.8097202987 0 0.9751409559 2.6018782016 1.9329308315 0 -3.510537139 1.7761760758 -1.4619122376 0 2.7549601231 1.1892764306 -0.8794078959 0 2.8766341692 -0.0405143111 -0.0215503252 0 2.4900229081 1.31231064 0.6318783436 0 1.6165422557 1.3422831472 -1.8711734836 0 4.0424849434 1.8373129078 -1.355375228 0 1.9596224361 -1.2006279011 -0.1379932911 0 1.1687382907 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