Gaussian 16 GINC-HAMILTON17 APULGAR Optimization Tetramethrin_1R CONF169 water EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 89 89 678 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H25NO4)] C1[X(C19H25NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 306.2075999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1888,.7306,-.0282;1.7825,2.1578,.6058;-2.3215,.0547,2.1324;-2.4028,1.5932,-2.1419;-2.0742,1.0882,.0857;3.5958,.1888,-1.0623;3.7641,-.1001,.3977;2.3689,-.0287,-.1897;3.9497,1.5652,-1.5683;3.8816,-.8977,-2.0701;4.2533,-1.404,.8944;1.4638,1.0714,.1761;5.3233,-1.6035,1.6701;-.8094,1.7003,.2902;5.7045,-2.9845,2.1103;6.2283,-.518,2.166;-3.9175,-.2699,.3402;-3.9404,.1818,-.9148;-4.9441,-1.1502,.9482;-4.9861,-.1336,-1.9174;-6.1918,-1.1582,.0634;-5.8408,-1.2996,-1.4169;-2.7088,.2648,1.0102;-2.7487,1.0372,-1.1298;4.0437,.7662,.9885;1.8723,-.9806,-.3433;4.9781,1.56,-1.9343;3.8841,2.3363,-.8042;3.3084,1.8565,-2.4024;4.9528,-.9522,-2.2739;3.3767,-.6834,-3.0137;3.5554,-1.8824,-1.7383;3.6812,-2.2753,.5884;-.7204,2.5722,-.3566;-.7248,2.0178,1.3287;5.7202,-3.0575,3.2009;6.7115,-3.24,1.7704;5.0183,-3.742,1.7321;5.9639,.4741,1.8055;7.2592,-.7151,1.8616;6.2325,-.4879,3.2586;-4.5362,-2.1604,1.0535;-5.1831,-.8138,1.9594;-5.6019,.756,-2.0832;-4.5302,-.3683,-2.8819;-6.8518,-1.9701,.3707;-6.7453,-.2277,.2171;-6.7515,-1.3645,-2.013;-5.297,-2.2355,-1.5712; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500904/Gau-2534664.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500904/" 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 Tetramethrin_1R CONF169 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.3354 1.4276 1.211 1.2055 1.2054 1.4199 1.3912 1.3911 1.4978 1.5212 1.5086 1.5092 1.5155 1.4786 1.0852 1.4708 1.0846 1.0916 1.0876 1.0917 1.0918 1.0914 1.0891 1.3365 1.0863 1.4988 1.4978 1.0893 1.0893 1.0931 1.093 1.0898 1.0882 1.0928 1.093 1.334 1.4827 1.4818 1.4826 1.4826 1.5296 1.0946 1.0922 1.5298 1.0946 1.0924 1.528 1.0904 1.0935 1.0904 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 117.3964 124.4507 124.9998 109.7451 118.4644 119.3897 120.8 115.6481 112.8567 122.3251 113.927 118.451 114.2414 115.841 122.1481 114.4237 120.3562 115.7847 114.2025 109.2116 113.3957 111.2191 107.2051 107.3703 108.1921 110.268 110.389 113.0028 107.5932 107.791 107.5985 126.2625 116.0045 117.7325 122.3061 111.0145 126.6793 120.7741 124.5911 114.6347 107.3365 110.743 110.874 109.4096 109.3969 109.0496 110.9869 111.0015 112.23 106.3473 107.994 108.0367 113.8397 110.3044 110.6847 107.5426 107.8823 106.2499 125.0931 108.4971 126.4082 125.1866 108.5432 126.2694 109.3141 109.2324 110.3879 110.7834 111.0155 106.0597 109.5704 109.0501 110.3885 110.7783 110.9922 105.9981 111.9283 109.5497 109.0962 110.0712 109.3371 106.7143 112.0096 109.4626 109.1762 110.0752 109.2794 106.6896 125.1114 128.325 106.5632 125.2779 128.2138 106.5084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 47 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 49 -0.459 179.6799 -175.894 64.7332 -56.4616 82.4475 -157.3287 -37.9266 -86.2157 34.0081 153.4102 6.2782 -173.9278 176.4273 -3.7788 -6.1933 173.8068 -176.276 3.724 -141.9262 5.7539 2.4109 150.091 1.2706 146.0752 -140.7155 4.089 94.3644 -25.1117 -147.3127 164.8661 45.3901 -76.811 -52.1816 -171.6576 66.1414 -82.4136 158.836 38.2915 -151.2422 90.0074 -30.5371 63.7922 -54.9582 -175.5027 135.2579 -8.8931 -6.7111 -150.8621 122.7095 -57.0171 -165.781 14.4924 -24.4027 155.8707 131.9095 -47.9441 -157.6442 22.5022 -12.9655 167.1809 179.6213 -0.5047 -0.6563 179.2176 -121.3379 120.6168 -0.3931 58.7763 -59.269 179.7211 -2.2694 -123.2573 119.4443 177.6115 56.6236 -60.6748 -0.8119 179.4772 179.6207 -0.0902 -14.8096 106.5556 -137.1981 164.6806 -73.9542 42.2921 -177.8647 2.3502 2.5751 -177.21 -13.3545 108.0498 -135.8847 166.3056 -72.2902 43.7754 177.7994 -2.2006 -1.9075 178.0925 44.4494 166.8297 -76.6892 -75.9718 46.4085 162.8896 166.4613 -71.1584 45.3227 43.0568 165.4358 -78.1165 -77.3006 45.0785 161.5262 165.227 -72.394 44.0537 -61.4929 176.4776 59.6207 176.4247 54.3952 -62.4616 59.5063 -62.5232 -179.3801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 702 A 678 A 1064 702 2027.6089029820 49 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= 678 RedAO= T EigKep= 1.64D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 8.69D-07 NBFU= 677 Berny optimization. local minimum Step number 18 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00161 0.00201 0.00646 0.00655 0.00664 0.00783 0.01036 0.01188 0.01311 0.01342 0.01393 0.01417 0.01426 0.01492 0.01732 0.01825 0.02040 0.02178 0.02395 0.02444 0.02616 0.02870 0.02985 0.03011 0.03603 0.04241 0.04316 0.04397 0.04483 0.04673 0.04923 0.05045 0.05319 0.05552 0.05568 0.05846 0.05901 0.05922 0.05958 0.06915 0.07072 0.07082 0.07367 0.07476 0.07514 0.07580 0.08190 0.08207 0.09111 0.09193 0.09201 0.09489 0.10058 0.11210 0.11337 0.12206 0.12277 0.13775 0.15219 0.15881 0.15998 0.15999 0.16000 0.16002 0.16004 0.16006 0.16009 0.16020 0.16060 0.16129 0.16351 0.16677 0.17980 0.18605 0.18627 0.19719 0.22550 0.22937 0.23023 0.24249 0.24379 0.24444 0.24864 0.24969 0.25001 0.25102 0.25153 0.25282 0.26332 0.27662 0.28416 0.28643 0.28780 0.29482 0.30688 0.31329 0.31655 0.32499 0.32713 0.33030 0.33314 0.33732 0.33889 0.34290 0.34330 0.34411 0.34431 0.34449 0.34468 0.34478 0.34501 0.34536 0.34555 0.34592 0.34620 0.34652 0.34698 0.34750 0.34764 0.34816 0.34866 0.34900 0.34964 0.35070 0.35150 0.35168 0.35320 0.35539 0.35941 0.36531 0.36618 0.44001 0.44484 0.45939 0.54201 0.54750 0.60172 0.93611 1.01476 1.02248 -1.67960529e-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 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.56370 2.74628 2.30589 2.29666 2.29667 2.69318 2.65470 2.65472 2.85047 2.90612 2.86463 2.86690 2.90016 2.79674 2.04820 2.77817 2.04607 2.06845 2.05932 2.06897 2.06906 2.06783 2.06113 2.53780 2.05399 2.84927 2.84654 2.05578 2.05609 2.07234 2.07225 2.06435 2.05978 2.07181 2.07184 2.53691 2.81537 2.81289 2.81509 2.81279 2.91069 2.07323 2.06756 2.91081 2.07324 2.06762 2.90601 2.06446 2.07073 2.06444 2.07077 2.02481 2.17675 2.17573 1.90947 2.06045 2.09737 2.09143 2.01758 1.97449 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1.92067 1.92273 1.88502 1.88751 1.85709 2.18294 1.89577 2.20446 2.18280 1.89584 2.20451 1.91400 1.89880 1.92000 1.93264 1.94312 1.85411 1.91335 1.89958 1.91968 1.93189 1.94377 1.85444 1.95205 1.91200 1.90069 1.92361 1.90319 1.87032 1.95130 1.91205 1.90086 1.92354 1.90389 1.87027 2.17608 2.24663 1.86047 2.17612 2.24647 1.86060 -0.00168 -3.14047 3.13602 1.05599 -1.06635 1.44940 -2.75632 -0.62829 -1.44861 0.62885 2.75688 0.14702 -2.99807 3.07670 -0.06838 -0.14502 2.99500 -3.07486 0.06516 -2.48622 0.11349 0.05421 2.65391 0.00615 2.53068 -2.45424 0.07030 1.58167 -0.51461 -2.63236 2.80795 0.71167 -1.40608 -0.99929 -3.09557 1.06986 -1.45684 2.75622 0.65148 -2.66667 1.54638 -0.55835 1.11101 -0.95912 -3.06385 2.34642 -0.17835 -0.11163 -2.63639 2.45146 -0.69175 -2.56911 0.57086 -0.13426 3.00572 2.25284 -0.88578 -2.81667 0.32790 -0.27569 2.86888 3.13936 -0.00465 -0.00059 3.13859 -2.11856 2.10981 -0.00495 1.02521 -1.02960 3.13881 -0.00559 -2.12364 2.11723 3.13373 1.01567 -1.02664 -0.01554 3.13354 3.12854 -0.00556 -0.24308 1.87305 -2.38579 2.89559 -1.27147 0.75288 -3.09999 0.04529 0.04413 -3.09378 -0.24805 1.86724 -2.39094 2.88473 -1.28316 0.74185 3.10383 -0.03610 -0.03015 3.11310 0.76222 2.90035 -1.34242 -1.33339 0.80474 2.84516 2.89117 -1.25389 0.78653 0.76672 2.90428 -1.33843 -1.32897 0.80860 2.84907 2.89526 -1.25036 0.79011 -1.07155 3.08065 1.03183 3.08015 0.94916 -1.09966 1.03163 -1.09935 3.13502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000361 0.000089 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.442866e-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 R50 R51 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.3567 1.4533 1.2202 1.2153 1.2153 1.4252 1.4048 1.4048 1.5084 1.5379 1.5159 1.5171 1.5347 1.48 1.0839 1.4701 1.0827 1.0946 1.0897 1.0949 1.0949 1.0942 1.0907 1.3429 1.0869 1.5078 1.5063 1.0879 1.088 1.0966 1.0966 1.0924 1.09 1.0964 1.0964 1.3425 1.4898 1.4885 1.4897 1.4885 1.5403 1.0971 1.0941 1.5403 1.0971 1.0941 1.5378 1.0925 1.0958 1.0925 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 116.0131 124.7184 124.6602 109.4048 118.0549 120.1704 119.8299 115.5991 113.1298 123.482 113.2073 119.0982 112.5367 116.0624 121.6864 114.8511 119.5759 116.9293 114.1414 109.2764 112.5026 110.5826 108.1257 107.8381 108.3773 109.9311 109.9561 112.7817 107.8657 108.1668 107.9927 126.7398 115.6672 117.5929 121.9164 111.1375 126.9459 120.7617 125.051 114.1872 107.5692 109.4902 109.4813 109.7204 109.7622 110.7572 110.6163 110.6685 112.1513 106.4527 108.3619 108.3851 113.7829 110.047 110.1651 108.0033 108.1463 106.4029 125.0735 108.62 126.3064 125.0653 108.6239 126.3092 109.6642 108.793 110.0083 110.7323 111.3328 106.2325 109.6275 108.8374 109.9899 110.6892 111.3702 106.251 111.8441 109.5495 108.9017 110.2149 109.0448 107.1611 111.8012 109.5522 108.9115 110.2105 109.0849 107.1579 124.6801 128.7225 106.597 124.6824 128.7134 106.6042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 -0.0953 -179.9372 179.6803 60.5028 -61.097 83.0491 -157.9207 -35.9939 -82.9974 36.0329 157.9597 8.4204 -171.7776 176.2812 -3.9169 -8.308 171.6018 -176.1774 3.7324 -142.4495 6.5014 3.1058 152.0568 0.3518 144.9961 -140.6177 4.0266 90.6262 -29.4813 -150.8198 160.8869 40.7793 -80.5592 -57.2513 -177.3588 61.3027 -83.4684 157.9216 37.3288 -152.7863 88.6037 -31.9891 63.6585 -54.9514 -175.5442 134.4421 -10.219 -6.393 -151.0541 140.4581 -39.635 -147.199 32.7078 -7.692 172.2149 129.0764 -50.7557 -161.3859 18.782 -15.7964 164.3715 179.8715 -0.2684 -0.0337 179.8264 -121.3833 120.8847 -0.2825 58.7423 -58.9898 179.8431 -0.3132 -121.6688 121.3153 179.555 58.1994 -58.8164 -0.8894 179.5386 179.2531 -0.3188 -13.9291 107.3158 -136.6979 165.9032 -72.8519 43.1344 -177.6146 2.5941 2.5302 -177.2611 -14.2119 106.9853 -136.991 165.2847 -73.5181 42.5056 177.8371 -2.0679 -1.7281 178.3669 43.6729 166.179 -76.9141 -76.3965 46.1096 163.0165 165.6535 -71.8405 45.0665 43.9287 166.402 -76.6879 -76.1451 46.3283 163.2384 165.8858 -71.6409 45.2692 -61.3947 176.5088 59.1208 176.4797 54.3832 -63.0049 59.109 -62.9875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0481863347 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1888,.7306,-.0282;1.7824,2.1578,.6057;-2.3215,.0547,2.1324;-2.4028,1.5932,-2.1419;-2.0742,1.0882,.0857;3.5958,.1888,-1.0623;3.7641,-.1001,.3977;2.3689,-.0287,-.1897;3.9497,1.5652,-1.5683;3.8816,-.8977,-2.0701;4.2533,-1.404,.8944;1.4638,1.0714,.1761;5.3233,-1.6035,1.6701;-.8094,1.7003,.2902;5.7045,-2.9845,2.1103;6.2283,-.518,2.1661;-3.9175,-.2699,.3402;-3.9404,.1818,-.9148;-4.9441,-1.1502,.9482;-4.9861,-.1336,-1.9174;-6.1918,-1.1582,.0634;-5.8408,-1.2996,-1.4169;-2.7088,.2648,1.0102;-2.7487,1.0372,-1.1298;4.0437,.7662,.9885;1.8723,-.9806,-.3434;4.9781,1.56,-1.9343;3.8841,2.3363,-.8042;3.3084,1.8565,-2.4024;4.9528,-.9522,-2.2739;3.3767,-.6834,-3.0137;3.5554,-1.8824,-1.7383;3.6812,-2.2753,.5884;-.7204,2.5722,-.3566;-.7249,2.0178,1.3287;5.7202,-3.0575,3.2009;6.7114,-3.24,1.7704;5.0183,-3.742,1.7321;5.9639,.4741,1.8055;7.2592,-.7151,1.8616;6.2325,-.4879,3.2586;-4.5362,-2.1604,1.0536;-5.1831,-.8138,1.9594;-5.6019,.756,-2.0832;-4.5302,-.3683,-2.8819;-6.8518,-1.9701,.3707;-6.7453,-.2277,.2171;-6.7515,-1.3645,-2.013;-5.297,-2.2355,-1.5712; 0.000000 2.231202 0.000000 3.380312 4.857517 0.000000 3.453731 5.038278 4.543426 0.000000 2.293987 4.035887 2.306119 2.307583 0.000000 3.601427 3.153971 6.725916 6.254663 5.854577 0.000000 3.695121 3.011375 6.329849 6.880937 5.966204 1.497826 0.000000 2.314117 2.399433 5.234352 5.404635 4.589610 1.521187 1.515532 0.000000 4.148788 3.126440 7.436664 6.378356 6.265040 1.508584 2.583256 2.634378 0.000000 4.522951 4.571915 7.552862 6.760413 6.638001 1.509224 2.596144 2.564999 2.514423 0.000000 4.682713 4.344537 6.847517 7.906078 6.848599 2.607305 1.478560 2.572557 3.869566 3.030282 0.000000 1.335418 1.210951 4.380473 4.538261 3.539215 2.618804 2.590932 1.470763 3.076798 3.842979 3.798023 0.000000 5.890230 5.274261 7.836186 9.189247 8.029891 3.696289 2.512005 3.829832 4.734453 4.070068 1.336530 4.927748 0.000000 1.427626 2.650783 2.896165 2.909484 1.419920 4.849704 4.916297 3.649805 5.110891 5.858819 5.969341 2.361348 7.101356 0.000000 6.985574 6.640018 8.582213 10.235492 9.010864 4.958038 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11.326364 8.386609 12.349989 6.300149 13.112426 13.020330 2.850962 3.070993 2.160250 2.772241 1.095783 2.159923 4.177426 4.433225 10.988890 8.767336 11.971033 10.825263 10.452775 11.961529 10.504334 10.668966 11.076703 6.739146 6.611850 13.183727 14.156853 12.766899 12.635152 14.070187 13.083974 3.062205 2.424872 2.740868 3.819450 1.760868 0.000000 7.513408 9.600070 6.269185 5.296482 5.718391 10.421508 10.917094 9.400256 10.896420 10.518075 11.547224 8.850799 12.709975 7.104942 13.411094 13.576218 3.863853 3.409824 3.494657 2.166192 2.172332 1.092453 5.332006 4.774012 11.430187 8.833603 11.894236 11.056810 10.295920 11.573927 9.962007 10.290957 11.123991 7.440651 7.732209 13.647676 14.399482 12.911676 13.235279 14.558483 13.808307 3.886540 4.330044 2.431943 2.597794 2.476760 2.514912 0.000000 6.383446 8.586689 5.282241 4.846972 4.923152 9.138985 9.559893 8.078342 9.794289 9.160761 10.056787 7.703176 11.203602 6.246061 11.814437 12.156602 3.069083 2.848474 2.773733 2.160446 2.160453 1.095802 4.427468 4.170741 10.157087 7.398175 10.779292 10.022725 9.292427 10.221944 8.687536 8.820616 9.562742 6.756645 6.884108 12.049341 12.804044 11.266436 11.904583 13.128930 12.387560 2.746055 3.821058 3.062377 2.426803 2.515706 3.060962 1.760837 0.000000 C19H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0989,-.3718,-.5338;1.713,-.9571,-1.9939;-2.1902,2.0597,-1.3656;-2.7041,-2.3383,-.2172;-2.1604,-.2416,-1.0552;3.301,-1.4944,.7092;3.7862,-.2244,.0557;2.2819,-.4232,.286;3.4073,-2.7863,-.0768;3.4616,-1.6918,2.2048;4.4901,.8526,.7869;1.3908,-.6178,-.867;5.5319,1.5757,.3449;-.8761,-.5345,-1.5991;6.147,2.6488,1.2071;6.1888,1.4133,-1.0009;-3.9494,.9079,-.1269;-4.0981,-.3821,.2136;-4.8965,2.0017,.2285;-5.225,-.9303,1.019;-6.222,1.3975,.7288;-5.9874,.2247,1.6953;-2.6932,1.0504,-.9126;-2.9513,-1.1544,-.3377;4.069,-.3591,-.9819;1.8341,.1272,1.1038;4.3714,-3.2595,.1346;3.3364,-2.6271,-1.1525;2.6184,-3.4844,.2216;4.467,-2.0646,2.4262;2.7419,-2.4342,2.5629;3.3074,-.7725,2.7711;4.1125,1.0703,1.7826;-.8546,-1.5616,-1.9571;-.6512,.1598,-2.406;6.1045,3.6214,.7023;7.208,2.439,1.3881;5.6442,2.74,2.1727;5.7439,.6308,-1.6156;7.2527,1.1809,-.8741;6.1421,2.355,-1.5603;-4.4381,2.6281,1.0038;-5.0571,2.6533,-.6357;-5.8901,-1.4985,.3568;-4.8453,-1.6434,1.7568;-6.8173,2.174,1.2148;-6.7973,1.0411,-.1331;-6.9411,-.1431,2.081;-5.4064,.5789,2.5542; 0.4584360 0.0898476 0.0849864 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= 678 678 678 678 678 MxSgAt= 49 MxSgA2= 49. 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= 678 RedAO= T EigKep= 2.02D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.50D-07 NBFU= 677 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= 680 680 680 680 680 MxSgAt= 49 MxSgA2= 49. 1 -1.27461124e+00 8.43964182e-01 1.56174155e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005929637 -0.010618638 -0.004773729 0.004312274 0.014441872 0.005740208 0.006405739 -0.002257633 0.016104064 0.006079176 0.008590451 -0.013978072 0.005066887 0.005143170 0.001694330 0.003378433 0.001601989 -0.005948121 0.005871710 -0.000127915 0.006731823 -0.008968128 -0.002447864 0.001069903 0.001296525 0.004128743 -0.000799273 -0.000031799 -0.003589142 -0.003011533 -0.002623779 -0.001128415 -0.000746603 0.009163022 -0.008526908 -0.002966021 0.000836968 -0.000392866 0.001043835 -0.004866008 0.011457392 0.003688895 0.000462419 -0.003687975 0.000772859 0.001712490 0.003525766 0.000723581 -0.000706790 -0.002787757 0.004723399 -0.001195412 0.001194956 -0.005443105 -0.000234971 -0.000684989 0.003380129 0.000221389 0.000893685 -0.003291000 -0.004543856 -0.001771016 0.001382407 -0.003168128 -0.002662765 -0.002779355 -0.007559974 -0.002085759 -0.006278777 -0.007491348 -0.005704311 0.003922970 -0.001033593 0.000188964 -0.000677903 -0.000877645 0.001545896 0.000257169 0.002063972 -0.000627995 -0.000741831 -0.001655166 0.000362748 0.002042915 -0.001705807 0.000062710 -0.001600019 0.002191940 0.000289385 -0.000052893 -0.001094179 0.000976807 -0.001684710 -0.000480381 -0.000960839 0.001023899 -0.000320647 -0.000400488 -0.000667283 0.001232290 -0.001016624 -0.001402639 0.001554282 -0.001905547 0.000513869 0.000152706 0.000313427 0.002466759 0.002376273 -0.000091246 -0.000709639 -0.001363051 -0.001111817 -0.000788188 -0.000806868 0.001162926 -0.000707493 0.002146627 -0.000916012 -0.000736838 -0.000103735 -0.000489625 0.002441918 0.000960810 -0.001464250 -0.000077601 0.000404174 0.000711532 0.001416650 -0.000863578 0.001595416 0.000042058 0.001202382 0.000233086 -0.001052654 -0.001015952 -0.001287043 0.000487869 -0.000396638 0.001771938 -0.000081530 -0.001414545 -0.000144111 -0.000936546 0.001359127 -0.001303309 0.000261847 0.016104064 0.003845657 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1095.10574866358 -1095.10574908622 -0.000000422645 -1095.10574908807 -0.000000001848 -1095.10574909026 -0.000000002186 -1095.10574909041 -0.000000000157 -1095.10574909049 -0.000000000073 -1095.10574909053 -0.000000000048 -1095.10574909 7 1.090393797452e+03 -6.585842946727e+03 2.383544006359e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 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) PT120498.100S Wed Oct 9 17:29:47 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.055338 -0.398853 -0.401439 -0.403444 0.218273 0.384816 0.343340 -0.196280 -0.618773 -0.620688 0.003078 0.131302 0.012821 -0.452008 -0.637125 -0.782041 0.664175 0.717721 -0.760219 -0.737969 -0.297019 -0.337881 -0.074250 -0.024622 0.174976 0.190874 0.159145 0.162244 0.159353 0.156677 0.160241 0.151987 0.141740 0.234224 0.232873 0.156987 0.158541 0.149021 0.149232 0.161231 0.162499 0.202791 0.191322 0.202304 0.193743 0.164190 0.170058 0.165364 0.170804 -0.00000 -19.17983 -19.14240 -19.14234 -19.12302 -14.37474 -10.31571 -10.31270 -10.31269 -10.27470 -10.20614 -10.20533 -10.19914 -10.18806 -10.18468 -10.17778 -10.17778 -10.17591 -10.16569 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2.51403 2.51489 2.52012 2.52187 2.53300 2.54161 2.55010 2.55076 2.55194 2.55796 2.56057 2.56833 2.57861 2.59474 2.59950 2.60277 2.61785 2.61903 2.63453 2.63773 2.65174 2.66342 2.66805 2.68477 2.69060 2.70447 2.71495 2.72380 2.72901 2.74041 2.74493 2.75729 2.76664 2.76963 2.77079 2.77862 2.78478 2.79021 2.80839 2.81827 2.82393 2.82865 2.83549 2.85249 2.86225 2.86817 2.86903 2.87880 2.88335 2.88932 2.89539 2.90599 2.91202 2.92243 2.93694 2.93988 2.94235 2.95097 2.96875 2.97262 2.99053 3.00479 3.03600 3.04761 3.06379 3.06978 3.08303 3.08840 3.09802 3.10693 3.11291 3.13026 3.16286 3.18167 3.18714 3.20677 3.21337 3.22360 3.24316 3.24998 3.30171 3.30839 3.33496 3.34547 3.35785 3.35942 3.40557 3.41238 3.45303 3.46597 3.48383 3.52644 3.55948 3.58010 3.61201 3.65182 3.66144 3.69965 3.71196 3.74675 3.76915 3.78276 3.78631 3.80219 3.83068 3.83484 3.83606 3.84006 3.84201 3.84566 3.85436 3.85872 3.86328 3.90257 3.91759 3.93407 4.01039 4.07910 4.14051 4.14873 4.16240 4.19064 4.23787 4.26618 4.28117 4.31058 4.31387 4.40508 4.48699 4.56531 4.59498 4.95831 5.01447 5.04557 5.06079 5.06900 5.09667 5.23177 5.26223 5.27549 5.38833 5.64135 5.73968 5.78496 5.87852 23.65087 23.69647 23.80780 23.84123 23.84482 23.84822 23.85974 23.87598 23.89141 23.93530 23.94182 23.95137 23.95969 23.97697 23.99628 23.99796 24.01651 24.19682 24.24876 35.54645 49.91528 49.99095 50.01581 50.05904 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.069560 -0.390492 -0.402653 -0.403609 0.224598 0.315063 0.485045 -0.244072 -0.582475 -0.594621 -0.176518 -0.001773 0.161998 -0.392569 -0.643341 -0.766978 0.674809 0.684547 -0.749038 -0.740482 -0.302950 -0.327702 -0.058224 -0.043110 0.168706 0.193902 0.162150 0.157852 0.158664 0.159838 0.162926 0.153495 0.139206 0.230826 0.234526 0.158248 0.160586 0.151004 0.152624 0.164609 0.163138 0.204345 0.193629 0.203984 0.194339 0.166087 0.171099 0.166767 0.171555 -0.00000 -1.35791392e+00 5.70791578e-01 1.69916821e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4515 1.4508 4.3189 5.7158 -98.0959 -156.2051 -145.3176 -3.4156 0.0689 2.2475 35.1103 -22.9989 -12.1114 -3.4156 0.0689 2.2475 -154.5418 8.2386 6.5766 29.8129 51.0779 34.5053 -23.9688 -0.9890 16.0244 -18.5856 -12882.6350 -2212.9120 -1259.6578 16.3691 -210.3689 -66.2229 17.6492 31.6922 0.3056 -2711.7888 -2609.6892 -569.4433 3.0999 -30.6471 34.2817 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1095.1057491 4.843E-9 3.214E-6 26.0378735,-10.26773,-15.7701435,-0.914331,2.9119236,3.3632387 C01 [X(C19H25N1O4)] -1.3779246 -1.6334797 -0.6999812 0.000001748 0.000003025 -0.000000236 0.000000316 0.000006873 -0.000001130 -0.000000327 0.000003400 0.000002476 -0.000000458 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2222,.6098,.0578;1.8617,2.0449,.6344;-2.3694,-.023,2.232;-2.3073,1.6618,-2.0204;-2.0475,1.077,.2121;3.567,.092,-1.2082;3.8756,-.1529,.2478;2.4134,-.1404,-.2181;3.8141,1.4798,-1.7657;3.7859,-1.0082,-2.2296;4.4576,-1.4144,.7581;1.5265,.9532,.2046;5.3911,-1.5389,1.7155;-.7499,1.6184,.4448;5.8886,-2.8989,2.1352;6.0313,-.3926,2.4539;-3.9428,-.2508,.3803;-3.9225,.2404,-.8689;-5.0095,-1.129,.9377;-4.9536,-.0266,-1.9104;-6.2378,-1.1059,.0086;-5.8371,-1.2099,-1.4724;-2.7328,.2316,1.1005;-2.7021,1.0769,-1.0309;4.1485,.7486,.7841;1.9202,-1.0997,-.3112;4.8341,1.5349,-2.1591;3.6988,2.2586,-1.0123;3.1251,1.692,-2.5897;4.8347,-1.0226,-2.5437;3.1723,-.8221,-3.1163;3.5323,-1.9972,-1.8459;4.0794,-2.3257,.3021;-.6097,2.5097,-.163;-.6318,1.8497,1.5014;5.714,-3.0605,3.2058;6.9713,-2.9794,1.9815;5.4012,-3.7047,1.5816;5.6725,.5876,2.1399;7.1185,-.4161,2.3144;5.8551,-.4917,3.5314;-4.6142,-2.1479,1.0336;-5.2699,-.8054,1.9499;-5.5585,.878,-2.0501;-4.4711,-.2239,-2.8724;-6.9132,-1.9222,.2752;-6.7846,-.1694,.1662;-6.7286,-1.2534,-2.1024;-5.2845,-2.143,-1.6294; Gaussian 16 GINC-HAMILTON17 APULGAR Optimization Tetramethrin_1R CONF169 water EM64L-G16RevC.01 141 C1[X(C19H25NO4)] 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2222,.6098,.0578;1.8617,2.0449,.6344;-2.3694,-.023,2.232;-2.3073,1.6618,-2.0204;-2.0475,1.077,.2121;3.567,.092,-1.2082;3.8756,-.1529,.2478;2.4134,-.1404,-.2181;3.8141,1.4798,-1.7657;3.7859,-1.0082,-2.2296;4.4576,-1.4144,.7581;1.5265,.9532,.2046;5.3911,-1.5389,1.7155;-.7499,1.6184,.4448;5.8886,-2.8989,2.1352;6.0313,-.3926,2.4539;-3.9428,-.2508,.3803;-3.9225,.2404,-.8689;-5.0095,-1.129,.9377;-4.9536,-.0266,-1.9104;-6.2378,-1.1059,.0086;-5.8371,-1.2099,-1.4724;-2.7328,.2316,1.1005;-2.7021,1.0769,-1.0309;4.1485,.7486,.7841;1.9202,-1.0997,-.3112;4.8341,1.5349,-2.1591;3.6988,2.2586,-1.0123;3.1251,1.692,-2.5897;4.8347,-1.0226,-2.5437;3.1723,-.8221,-3.1163;3.5323,-1.9972,-1.8459;4.0794,-2.3257,.3021;-.6097,2.5097,-.163;-.6318,1.8497,1.5014;5.714,-3.0605,3.2058;6.9713,-2.9794,1.9815;5.4012,-3.7047,1.5816;5.6725,.5876,2.1399;7.1185,-.4161,2.3144;5.8551,-.4917,3.5314;-4.6142,-2.1479,1.0336;-5.2699,-.8054,1.9499;-5.5585,.878,-2.0501;-4.4711,-.2239,-2.8724;-6.9132,-1.9222,.2752;-6.7846,-.1694,.1662;-6.7286,-1.2534,-2.1024;-5.2845,-2.143,-1.6294; Optimization Tetramethrin_1R CONF169 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 R50 R51 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.3567 1.4533 1.2202 1.2153 1.2153 1.4252 1.4048 1.4048 1.5084 1.5379 1.5159 1.5171 1.5347 1.48 1.0839 1.4701 1.0827 1.0946 1.0897 1.0949 1.0949 1.0942 1.0907 1.3429 1.0869 1.5078 1.5063 1.0879 1.088 1.0966 1.0966 1.0924 1.09 1.0964 1.0964 1.3425 1.4898 1.4885 1.4897 1.4885 1.5403 1.0971 1.0941 1.5403 1.0971 1.0941 1.5378 1.0925 1.0958 1.0925 1.0958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 116.0131 124.7184 124.6602 109.4048 118.0549 120.1704 119.8299 115.5991 113.1298 123.482 113.2073 119.0982 112.5367 116.0624 121.6864 114.8511 119.5759 116.9293 114.1414 109.2764 112.5026 110.5826 108.1257 107.8381 108.3773 109.9311 109.9561 112.7817 107.8657 108.1668 107.9927 126.7398 115.6672 117.5929 121.9164 111.1375 126.9459 120.7617 125.051 114.1872 107.5692 109.4902 109.4813 109.7204 109.7622 110.7572 110.6163 110.6685 112.1513 106.4527 108.3619 108.3851 113.7829 110.047 110.1651 108.0033 108.1463 106.4029 125.0735 108.62 126.3064 125.0653 108.6239 126.3092 109.6642 108.793 110.0083 110.7323 111.3328 106.2325 109.6275 108.8374 109.9899 110.6892 111.3702 106.251 111.8441 109.5495 108.9017 110.2149 109.0448 107.1611 111.8012 109.5522 108.9115 110.2105 109.0849 107.1579 124.6801 128.7225 106.597 124.6824 128.7134 106.6042 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 47 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 49 -0.0953 -179.9372 179.6803 60.5028 -61.097 83.0491 -157.9207 -35.9939 -82.9974 36.0329 157.9597 8.4204 -171.7776 176.2812 -3.9169 -8.308 171.6018 -176.1774 3.7324 -142.4495 6.5014 3.1058 152.0568 0.3518 144.9961 -140.6177 4.0266 90.6262 -29.4813 -150.8198 160.8869 40.7793 -80.5592 -57.2513 -177.3588 61.3027 -83.4684 157.9216 37.3288 -152.7863 88.6037 -31.9891 63.6585 -54.9514 -175.5442 134.4421 -10.219 -6.393 -151.0541 140.4581 -39.635 -147.199 32.7078 -7.692 172.2149 129.0764 -50.7557 -161.3859 18.782 -15.7964 164.3715 179.8715 -0.2684 -0.0337 179.8264 -121.3833 120.8847 -0.2825 58.7423 -58.9898 179.8431 -0.3132 -121.6688 121.3153 179.555 58.1994 -58.8164 -0.8894 179.5386 179.2531 -0.3188 -13.9291 107.3158 -136.6979 165.9032 -72.8519 43.1344 -177.6146 2.5941 2.5302 -177.2611 -14.2119 106.9853 -136.991 165.2847 -73.5181 42.5056 177.8371 -2.0679 -1.7281 178.3669 43.6729 166.179 -76.9141 -76.3965 46.1096 163.0165 165.6535 -71.8405 45.0665 43.9287 166.402 -76.6879 -76.1451 46.3283 163.2384 165.8858 -71.6409 45.2692 -61.3947 176.5088 59.1208 176.4797 54.3832 -63.0049 59.109 -62.9875 179.6244 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00130 0.00159 0.00162 0.00205 0.00221 0.00225 0.00252 0.00262 0.00273 0.00421 0.00488 0.00772 0.00803 0.01239 0.01303 0.01493 0.01791 0.01869 0.01917 0.02108 0.02130 0.02323 0.02480 0.02520 0.02716 0.03012 0.03490 0.03804 0.03849 0.03967 0.04010 0.04293 0.04363 0.04416 0.04492 0.04543 0.04640 0.04757 0.05198 0.05436 0.05471 0.05556 0.05636 0.05757 0.05872 0.06000 0.06271 0.06368 0.06928 0.07129 0.07541 0.07916 0.08115 0.08427 0.09595 0.09771 0.10002 0.10250 0.11828 0.11895 0.12043 0.12138 0.12435 0.13082 0.13448 0.13656 0.13975 0.14156 0.14225 0.14397 0.14617 0.14645 0.14751 0.15397 0.15793 0.16088 0.17058 0.17457 0.17734 0.18776 0.18981 0.20103 0.20464 0.21086 0.21101 0.21761 0.22071 0.22477 0.22582 0.24108 0.24505 0.25129 0.25312 0.25411 0.25488 0.26294 0.26906 0.29150 0.29869 0.30020 0.30186 0.31295 0.31616 0.31834 0.32095 0.32318 0.32363 0.32393 0.32431 0.32500 0.32632 0.32694 0.32832 0.32916 0.33242 0.33389 0.33542 0.33550 0.33600 0.33731 0.33862 0.34055 0.34068 0.34249 0.34324 0.34507 0.34632 0.34641 0.35002 0.35142 0.35652 0.35673 0.37815 0.38021 0.39491 0.42646 0.49740 0.61057 0.77961 0.78029 0.81167 Angle between quadratic step and forces= 76.20 degrees. 1 2 0.00015549 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.56370 2.74628 2.30589 2.29666 2.29667 2.69318 2.65470 2.65472 2.85047 2.90612 2.86463 2.86690 2.90016 2.79674 2.04820 2.77817 2.04607 2.06845 2.05932 2.06897 2.06906 2.06783 2.06113 2.53780 2.05399 2.84927 2.84654 2.05578 2.05609 2.07234 2.07225 2.06435 2.05978 2.07181 2.07184 2.53691 2.81537 2.81289 2.81509 2.81279 2.91069 2.07323 2.06756 2.91081 2.07324 2.06762 2.90601 2.06446 2.07073 2.06444 2.07077 2.02481 2.17675 2.17573 1.90947 2.06045 2.09737 2.09143 2.01758 1.97449 2.15517 1.97584 2.07866 1.96414 2.02567 2.12383 2.00453 2.08699 2.04080 1.99214 1.90723 1.96354 1.93003 1.88715 1.88213 1.89154 1.91866 1.91910 1.96841 1.88261 1.88787 1.88483 2.21203 2.01877 2.05238 2.12784 1.93972 2.21562 2.10769 2.18255 1.99294 1.87744 1.91097 1.91081 1.91498 1.91571 1.93308 1.93062 1.93153 1.95741 1.85795 1.89127 1.89168 1.98589 1.92068 1.92274 1.88501 1.88751 1.85708 2.18294 1.89578 2.20446 2.18280 1.89585 2.20451 1.91400 1.89880 1.92001 1.93264 1.94312 1.85411 1.91336 1.89957 1.91969 1.93189 1.94378 1.85443 1.95205 1.91200 1.90069 1.92361 1.90319 1.87031 1.95130 1.91205 1.90086 1.92354 1.90389 1.87026 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1.89155 1.91867 1.91909 1.96841 1.88261 1.88787 1.88483 2.21203 2.01877 2.05239 2.12783 1.93971 2.21564 2.10769 2.18255 1.99294 1.87742 1.91096 1.91081 1.91497 1.91572 1.93310 1.93061 1.93153 1.95741 1.85796 1.89127 1.89168 1.98588 1.92067 1.92273 1.88502 1.88752 1.85709 2.18294 1.89577 2.20447 2.18280 1.89584 2.20451 1.91400 1.89880 1.92000 1.93264 1.94312 1.85412 1.91336 1.89958 1.91968 1.93189 1.94377 1.85444 1.95204 1.91200 1.90069 1.92361 1.90319 1.87032 1.95130 1.91205 1.90086 1.92354 1.90389 1.87026 2.17608 2.24663 1.86047 2.17612 2.24646 1.86060 -0.00166 -3.14046 3.13600 1.05599 -1.06636 1.44928 -2.75645 -0.62840 -1.44862 0.62883 2.75687 0.14708 -2.99799 3.07667 -0.06840 -0.14510 2.99493 -3.07484 0.06519 -2.48624 0.11348 0.05420 2.65393 0.00618 2.53070 -2.45420 0.07033 1.58161 -0.51467 -2.63243 2.80788 0.71160 -1.40616 -0.99937 -3.09565 1.06978 -1.45695 2.75611 0.65138 -2.66678 1.54627 -0.55846 1.11091 -0.95922 -3.06395 2.34641 -0.17837 -0.11164 -2.63642 2.45144 -0.69177 -2.56914 0.57083 -0.13429 3.00568 2.25279 -0.88583 -2.81671 0.32785 -0.27572 2.86884 3.13936 -0.00465 -0.00058 3.13859 -2.11852 2.10985 -0.00492 1.02524 -1.02958 3.13884 -0.00558 -2.12364 2.11723 3.13373 1.01568 -1.02663 -0.01555 3.13354 3.12855 -0.00555 -0.24309 1.87303 -2.38580 2.89556 -1.27150 0.75285 -3.09997 0.04529 0.04416 -3.09376 -0.24803 1.86726 -2.39092 2.88475 -1.28314 0.74186 3.10382 -0.03613 -0.03016 3.11308 0.76223 2.90036 -1.34240 -1.33338 0.80475 2.84517 2.89118 -1.25387 0.78654 0.76671 2.90427 -1.33844 -1.32898 0.80858 2.84906 2.89524 -1.25038 0.79010 -1.07155 3.08065 1.03183 3.08015 0.94916 -1.09966 1.03163 -1.09935 3.13502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000678 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.145314e-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 R50 R51 1 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 12 14 12 23 24 14 23 24 7 8 9 10 8 11 25 12 26 27 28 29 30 31 32 13 33 15 16 34 35 36 37 38 39 40 41 18 19 23 20 24 21 42 43 22 44 45 22 46 47 48 49 1.3567 1.4533 1.2202 1.2153 1.2153 1.4252 1.4048 1.4048 1.5084 1.5379 1.5159 1.5171 1.5347 1.48 1.0839 1.4701 1.0827 1.0946 1.0897 1.0949 1.0949 1.0942 1.0907 1.3429 1.0869 1.5078 1.5063 1.0879 1.088 1.0966 1.0966 1.0924 1.09 1.0964 1.0964 1.3425 1.4898 1.4885 1.4897 1.4885 1.5403 1.0971 1.0941 1.5403 1.0971 1.0941 1.5378 1.0925 1.0958 1.0925 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 12 14 14 23 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 1 1 2 11 11 15 1 1 1 5 5 34 13 13 13 36 36 37 13 13 13 39 39 40 18 18 19 17 17 20 17 17 17 21 21 42 18 18 18 22 22 44 19 19 19 22 22 46 20 20 20 21 21 48 3 3 5 4 4 5 1 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 14 23 24 24 9 10 9 10 10 11 25 11 25 25 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 2 8 8 15 16 16 5 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 23 23 20 24 24 21 42 43 42 43 43 22 44 45 44 45 45 22 46 47 46 47 47 21 48 49 48 49 49 5 17 17 5 18 18 116.0131 124.7184 124.6602 109.4048 118.0549 120.1704 119.8299 115.5991 113.1298 123.482 113.2073 119.0982 112.5367 116.0624 121.6864 114.8511 119.5759 116.9293 114.1414 109.2764 112.5026 110.5826 108.1257 107.8381 108.3773 109.9311 109.9561 112.7817 107.8657 108.1668 107.9927 126.7398 115.6672 117.5929 121.9164 111.1375 126.9459 120.7617 125.051 114.1872 107.5692 109.4902 109.4813 109.7204 109.7622 110.7572 110.6163 110.6685 112.1513 106.4527 108.3619 108.3851 113.7829 110.047 110.1651 108.0033 108.1463 106.4029 125.0735 108.62 126.3064 125.0653 108.6239 126.3092 109.6642 108.793 110.0083 110.7323 111.3328 106.2325 109.6275 108.8374 109.9899 110.6892 111.3702 106.251 111.8441 109.5495 108.9017 110.2149 109.0448 107.1611 111.8012 109.5522 108.9115 110.2105 109.0849 107.1579 124.6801 128.7225 106.597 124.6824 128.7134 106.6042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 14 14 12 12 12 23 23 23 24 24 24 14 14 24 24 14 14 23 23 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 25 25 6 6 8 8 25 25 6 6 7 7 26 26 7 7 33 33 11 11 11 16 16 16 11 11 11 15 15 15 19 19 23 23 18 18 18 23 23 23 18 18 19 19 17 17 17 24 24 24 17 17 20 20 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 19 19 19 46 46 46 47 47 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 23 23 23 23 20 20 20 20 20 20 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 8 5 34 35 1 34 35 1 34 35 3 17 3 17 4 18 4 18 11 25 11 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 26 12 26 13 33 13 33 13 33 1 2 1 2 1 2 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 20 24 20 24 21 42 43 21 42 43 3 5 3 5 22 44 45 22 44 45 4 5 4 5 22 46 47 22 46 47 22 46 47 21 48 49 21 48 49 21 48 49 20 48 49 20 48 49 20 48 -0.0953 -179.9372 179.6803 60.5028 -61.097 83.0491 -157.9207 -35.9939 -82.9974 36.0329 157.9597 8.4204 -171.7776 176.2812 -3.9169 -8.308 171.6018 -176.1774 3.7324 -142.4495 6.5014 3.1058 152.0568 0.3518 144.9961 -140.6177 4.0266 90.6262 -29.4813 -150.8198 160.8869 40.7793 -80.5592 -57.2513 -177.3588 61.3027 -83.4684 157.9216 37.3288 -152.7863 88.6037 -31.9891 63.6585 -54.9514 -175.5442 134.4421 -10.219 -6.393 -151.0541 140.4581 -39.635 -147.199 32.7078 -7.692 172.2149 129.0764 -50.7557 -161.3859 18.782 -15.7964 164.3715 179.8715 -0.2684 -0.0337 179.8264 -121.3833 120.8847 -0.2825 58.7423 -58.9898 179.8431 -0.3132 -121.6688 121.3153 179.555 58.1994 -58.8164 -0.8894 179.5386 179.2531 -0.3188 -13.9291 107.3158 -136.6979 165.9032 -72.8519 43.1344 -177.6146 2.5941 2.5302 -177.2611 -14.2119 106.9853 -136.991 165.2847 -73.5181 42.5056 177.8371 -2.0679 -1.7281 178.3669 43.6729 166.179 -76.9141 -76.3965 46.1096 163.0165 165.6535 -71.8405 45.0665 43.9287 166.402 -76.6879 -76.1451 46.3283 163.2384 165.8858 -71.6409 45.2692 -61.3947 176.5088 59.1208 176.4797 54.3832 -63.0049 59.109 -62.9875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 702 A 678 A 678 1064 702 89 89 2016.8313585472 49 49 49 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 -0.0478978927 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.253851 0.000000 3.441552 4.973030 0.000000 3.438581 4.957324 4.574401 0.000000 2.322388 4.049302 2.322381 2.322416 0.000000 3.613634 3.180740 6.862164 6.134394 5.874476 0.000000 3.736998 3.005958 6.553960 6.831257 6.049519 1.508404 0.000000 2.332441 2.409724 5.375177 5.364781 4.643968 1.537851 1.534698 0.000000 4.121160 3.145158 7.515102 6.129400 6.199393 1.515896 2.593079 2.642376 0.000000 4.533192 4.607223 7.665778 6.655781 6.658659 1.517097 2.622410 2.585086 2.531065 0.000000 4.746174 4.326729 7.121559 7.933865 6.987168 2.632243 1.479970 2.598985 3.893594 3.089052 0.000000 1.356653 1.220226 4.499032 4.488905 3.576078 2.627059 2.596896 1.470145 3.064799 3.857120 3.808312 0.000000 5.837987 5.144804 7.924038 9.135969 8.027127 3.812503 2.524204 3.815919 4.870148 4.292046 1.342945 4.840309 0.000000 1.453267 2.652940 2.917439 2.916242 1.425172 4.868009 4.956964 3.679567 5.073027 5.884256 6.034371 2.383668 7.021015 0.000000 6.981022 6.550554 8.744998 10.258722 9.082217 5.051152 3.892928 5.022415 6.220479 5.200728 2.479547 6.131412 1.507767 8.205669 0.000000 6.363261 5.161133 8.411763 9.683536 8.511818 4.440532 3.093689 4.504674 5.121201 5.230215 2.529040 5.211876 1.506324 7.352857 2.530508 0.000000 4.265263 6.247211 2.440505 3.478048 2.320293 7.683645 7.820178 6.385312 8.232334 8.192581 8.489029 5.603018 9.516492 3.700463 10.331914 10.188341 0.000000 4.263070 6.242836 3.478021 2.440367 2.320364 7.498616 7.887451 6.380592 7.886429 7.926500 8.695445 5.599240 9.827873 3.700038 10.730169 10.512772 1.342476 0.000000 5.582905 7.574915 3.141420 4.882710 3.763830 8.924803 8.965163 7.577148 9.590160 9.349076 9.473116 6.898698 10.437698 5.092742 11.105638 11.168714 1.489828 2.514041 0.000000 5.573828 7.564062 4.882306 3.140978 3.764072 8.550261 9.090005 7.559698 8.897350 8.800205 9.880111 6.886510 11.065517 5.091571 11.923473 11.825703 2.513816 1.489680 3.054465 0.000000 6.684210 8.713321 4.591360 5.217914 4.729229 9.952409 10.161073 8.707924 10.529799 10.271045 10.726102 8.035103 11.761495 6.142499 12.441355 12.530729 2.477177 2.818404 1.540269 2.548894 0.000000 6.509112 8.619991 5.211139 4.583313 4.735893 9.497478 9.920364 8.413585 10.023341 9.654870 10.535570 7.855810 11.676624 6.128229 12.383859 12.527662 2.817930 2.476551 2.549486 1.540333 1.537794 0.000000 3.156309 4.961290 1.215343 3.459269 1.404807 6.710935 6.674253 5.325452 7.255020 7.424259 7.384299 4.411847 8.337260 2.507021 9.230304 8.889860 1.488519 2.300870 2.657333 3.750219 3.907277 4.281924 0.000000 3.155125 4.953590 3.459301 1.215347 1.404816 6.348423 6.812737 5.320760 6.569862 6.919412 7.788944 4.407056 8.937788 2.506362 9.981520 9.517040 2.300883 1.488466 3.750426 2.657186 4.283365 3.905525 2.293107 0.000000 3.995259 2.632898 6.721206 7.097578 6.230925 2.176817 1.083860 2.192061 2.673609 3.507138 2.185079 2.693052 2.764805 4.986512 4.261205 2.763221 8.162769 8.254127 9.349727 9.524076 10.579025 10.423016 6.907865 7.094473 0.000000 2.437596 3.284286 5.101773 5.330923 4.555662 2.221901 2.243374 1.082735 3.515229 2.677554 2.771446 2.153064 4.043214 3.884475 4.997038 5.004679 5.964374 6.020256 7.041399 7.138437 8.164293 7.844504 5.041377 5.159548 3.095365 0.000000 5.199969 4.110822 8.579007 7.143859 7.293026 2.142795 3.091998 3.526110 1.094576 2.751553 4.165276 4.106798 4.976981 6.161794 6.261904 5.140757 9.309785 8.945291 10.657534 9.914575 11.587101 11.039954 8.341522 7.633899 3.122595 4.341280 0.000000 3.993790 2.476339 7.249471 6.119306 5.992946 2.179439 2.726636 2.835161 1.089743 3.487350 4.147359 2.811416 4.972457 4.724797 6.426651 4.948048 8.162833 7.885328 9.545346 8.994057 10.540397 10.157601 7.066687 6.509088 2.389407 3.864408 1.768561 0.000000 4.075102 3.480702 7.508581 5.462149 5.914648 2.159536 3.466745 3.080275 1.094853 2.803106 4.757360 3.302908 5.840182 4.922211 7.144097 6.182941 7.908880 7.398373 9.304361 8.287279 10.111532 9.486286 7.075597 6.063272 3.649615 3.799562 1.769466 1.771596 0.000000 5.541403 5.324329 8.700891 7.647663 7.704941 2.152409 3.077148 3.471172 2.812237 1.094898 3.346306 4.732982 4.326334 6.862422 5.150178 5.177324 9.283854 9.004856 10.442183 9.859121 11.363172 10.727056 8.492315 7.968604 3.831756 3.672086 2.586202 3.794946 3.208353 0.000000 4.563817 4.899526 7.742988 6.115300 6.475412 2.152239 3.501384 3.072460 2.744958 1.094248 4.124747 4.109621 5.364950 5.832759 6.266557 6.275713 7.948482 7.517718 9.136275 8.253322 9.919534 9.166417 7.332265 6.516429 4.316596 3.084378 3.038611 3.767629 2.569076 1.769547 0.000000 4.623541 5.028072 7.440215 6.893413 6.694723 2.184646 2.811214 2.710947 3.489359 1.090701 2.824301 4.114943 4.043341 6.054482 4.713243 5.225664 7.992692 7.844402 9.025757 8.711886 9.984434 9.409843 7.273228 6.998685 3.851746 2.399898 3.777360 4.339899 3.785376 1.770056 1.767580 0.000000 4.853295 4.912273 7.114341 7.879295 7.008857 2.896339 2.182942 2.796700 4.339134 2.869014 1.086923 4.156659 2.082573 6.236810 2.638581 3.489478 8.286547 8.484425 9.189345 9.579927 10.393224 10.135636 7.320010 7.703410 3.112556 2.557582 4.640119 4.784132 5.041282 3.219847 3.843045 2.240802 0.000000 2.085768 2.638087 3.904811 2.655339 2.064193 4.937836 5.232223 4.020591 4.816574 5.997297 6.474875 2.668510 7.478570 1.087875 8.761421 7.705420 4.361895 4.077152 5.814697 5.325038 6.691710 6.548021 3.360637 2.680355 5.161230 4.410262 5.879562 4.398571 4.528297 6.912709 5.841799 6.348255 6.751627 0.000000 2.085777 2.647093 2.657115 3.904543 2.064832 5.297244 5.089035 4.023708 5.529629 6.450056 6.091640 2.672685 6.913976 1.088035 8.091100 7.094450 4.078249 4.363120 5.324948 5.817090 6.510915 6.730530 2.681980 3.360885 4.957561 4.300823 6.585871 5.023911 5.556538 7.382034 6.552290 6.583468 6.408323 1.790609 0.000000 7.317118 6.893247 8.689997 10.674880 9.290866 5.833603 4.536832 5.580658 6.995678 6.121448 3.206131 6.530833 2.154154 8.443720 1.096638 2.789885 10.446577 10.970847 11.129612 12.213755 12.525496 12.599127 9.306852 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0.4584360 0.0898476 0.0849864 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= 678 RedAO= T EigKep= 2.02D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.50D-07 NBFU= 677 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= 680 680 680 680 680 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.10574909042 -1095.10574909 1 1.090393799124e+03 -6.585842948106e+03 2.383544006067e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15282 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= 690000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.23D-14 1.00D-09 XBig12= 2.66D+02 5.19D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.23D-14 1.00D-09 XBig12= 6.62D+01 1.37D+00. 147 vectors produced by pass 2 Test12= 5.23D-14 1.00D-09 XBig12= 7.01D-01 8.28D-02. 147 vectors produced by pass 3 Test12= 5.23D-14 1.00D-09 XBig12= 2.69D-03 4.63D-03. 147 vectors produced by pass 4 Test12= 5.23D-14 1.00D-09 XBig12= 8.26D-06 2.63D-04. 118 vectors produced by pass 5 Test12= 5.23D-14 1.00D-09 XBig12= 1.75D-08 8.55D-06. 40 vectors produced by pass 6 Test12= 5.23D-14 1.00D-09 XBig12= 2.53D-11 3.09D-07. 3 vectors produced by pass 7 Test12= 5.23D-14 1.00D-09 XBig12= 3.01D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 896 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 351.19 Bohr**3. 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1.00264 1.01165 1.02410 1.02690 1.03204 1.03967 1.05285 1.06918 1.08433 1.08604 1.09682 1.09856 1.11254 1.11737 1.12260 1.13157 1.14011 1.14699 1.15729 1.16176 1.17153 1.18181 1.19156 1.20145 1.20621 1.21103 1.21799 1.23635 1.24784 1.25390 1.25682 1.27243 1.28343 1.30095 1.30713 1.30861 1.32477 1.34845 1.35390 1.35723 1.37218 1.37871 1.39125 1.39421 1.40592 1.41087 1.41732 1.42391 1.44218 1.44811 1.45276 1.46481 1.46870 1.47211 1.47545 1.48203 1.49977 1.50437 1.50860 1.51495 1.52166 1.52408 1.53021 1.55755 1.55813 1.56418 1.57038 1.57367 1.57788 1.58613 1.58845 1.59532 1.59742 1.60309 1.60657 1.61761 1.62063 1.63169 1.63555 1.63864 1.64153 1.65071 1.65939 1.66331 1.66786 1.67710 1.67916 1.68597 1.69321 1.69655 1.70445 1.71526 1.71918 1.72102 1.72530 1.72779 1.73316 1.74304 1.74866 1.75544 1.76099 1.76344 1.77488 1.78072 1.78858 1.79117 1.80184 1.81122 1.81995 1.82842 1.83366 1.83734 1.85024 1.85250 1.86739 1.88166 1.88824 1.89190 1.90094 1.90980 1.91535 1.92756 1.93505 1.95453 1.95563 1.96935 1.97482 1.98680 1.99183 2.00364 2.00551 2.02179 2.03973 2.04049 2.04764 2.05460 2.05890 2.08730 2.09384 2.10059 2.10982 2.12310 2.13943 2.14496 2.16588 2.17465 2.18102 2.18535 2.18921 2.21483 2.21742 2.22687 2.23199 2.24477 2.25676 2.26200 2.28119 2.28825 2.29233 2.30991 2.32571 2.33449 2.34530 2.34899 2.36703 2.38901 2.40789 2.41899 2.42561 2.43984 2.45108 2.45664 2.46466 2.47046 2.48612 2.50469 2.50880 2.51403 2.51489 2.52012 2.52187 2.53300 2.54161 2.55010 2.55076 2.55194 2.55796 2.56057 2.56833 2.57861 2.59474 2.59950 2.60277 2.61785 2.61903 2.63453 2.63773 2.65174 2.66342 2.66805 2.68477 2.69060 2.70447 2.71495 2.72380 2.72901 2.74041 2.74493 2.75729 2.76664 2.76963 2.77079 2.77862 2.78478 2.79021 2.80839 2.81827 2.82393 2.82865 2.83549 2.85249 2.86225 2.86817 2.86903 2.87880 2.88335 2.88932 2.89539 2.90599 2.91202 2.92243 2.93694 2.93988 2.94235 2.95097 2.96875 2.97262 2.99053 3.00479 3.03600 3.04761 3.06379 3.06978 3.08303 3.08840 3.09802 3.10693 3.11291 3.13026 3.16286 3.18167 3.18714 3.20677 3.21337 3.22360 3.24316 3.24998 3.30171 3.30839 3.33496 3.34547 3.35785 3.35942 3.40557 3.41238 3.45303 3.46597 3.48383 3.52644 3.55948 3.58010 3.61201 3.65182 3.66144 3.69965 3.71196 3.74675 3.76915 3.78276 3.78631 3.80219 3.83068 3.83484 3.83606 3.84006 3.84201 3.84566 3.85436 3.85872 3.86328 3.90257 3.91759 3.93407 4.01039 4.07910 4.14051 4.14873 4.16240 4.19064 4.23787 4.26618 4.28117 4.31058 4.31387 4.40508 4.48699 4.56531 4.59498 4.95831 5.01447 5.04557 5.06079 5.06900 5.09667 5.23177 5.26223 5.27549 5.38833 5.64135 5.73968 5.78496 5.87852 23.65087 23.69647 23.80780 23.84123 23.84482 23.84822 23.85974 23.87598 23.89141 23.93530 23.94182 23.95137 23.95969 23.97697 23.99628 23.99796 24.01651 24.19682 24.24876 35.54645 49.91528 49.99095 50.01581 50.05904 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.069561 -0.390492 -0.402653 -0.403609 0.224598 0.315063 0.485044 -0.244072 -0.582475 -0.594621 -0.176518 -0.001773 0.161998 -0.392569 -0.643341 -0.766978 0.674809 0.684547 -0.749038 -0.740482 -0.302950 -0.327702 -0.058223 -0.043110 0.168706 0.193902 0.162150 0.157852 0.158664 0.159838 0.162926 0.153495 0.139206 0.230826 0.234526 0.158248 0.160586 0.151004 0.152624 0.164609 0.163138 0.204345 0.193629 0.203984 0.194339 0.166087 0.171099 0.166767 0.171555 -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 23 24 O O O O N C C C C C C C C C C C C C C C C C C C -0.069561 -0.390492 -0.402653 -0.403609 0.224598 0.315063 0.653751 -0.050171 -0.103809 -0.118362 -0.037313 -0.001773 0.161998 0.072784 -0.173502 -0.286607 0.674809 0.684547 -0.351063 -0.342159 0.034236 0.010620 -0.058223 -0.043110 0.00000 -1.35791391e+00 5.70792214e-01 1.69916817e+00 3.69941626e+02 2.50626155e+01 3.82992813e+02 -2.42233370e+01 -2.11091212e+01 3.00628211e+02 -7.2450 -3.2861 -0.0005 -0.0004 0.0009 6.6414 11.5458 18.6562 20.6704 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1279 18.4012 20.0130 31.3592 45.9077 73.6646 82.1787 100.9408 115.0125 121.9273 126.8321 139.8607 142.2618 167.6111 188.6711 190.7227 226.4191 226.8388 230.6117 248.2031 267.3698 287.9626 292.7788 302.9824 313.1077 340.7190 354.3746 362.9776 397.5346 438.3733 441.8058 457.6256 464.5761 482.5512 507.8786 516.3569 551.0595 553.4723 611.1308 656.1028 661.7593 724.4341 748.7386 762.5724 773.2593 775.1261 834.3867 838.9415 840.7505 848.0331 872.7145 882.3942 912.4083 917.7487 937.8422 941.5352 968.2372 972.5888 976.5455 979.8272 983.8367 994.9136 1011.1635 1032.2497 1061.9017 1068.5320 1083.8878 1086.5456 1095.6567 1097.4095 1098.8457 1124.7502 1147.6417 1152.5525 1169.7216 1180.7993 1182.0615 1213.0633 1231.4167 1245.6014 1251.9782 1258.9675 1288.5898 1312.9495 1349.0313 1349.4987 1359.7747 1360.7379 1376.6900 1389.5179 1404.6728 1405.8806 1411.0742 1411.6200 1411.8544 1419.7786 1434.4779 1444.5735 1447.9668 1452.1182 1456.6414 1471.1467 1471.9233 1475.3836 1476.5114 1478.0662 1480.9587 1481.7053 1482.7505 1488.6283 1501.0040 1681.3782 1683.2495 1703.9399 1713.8709 1782.4678 3003.3116 3011.4185 3017.0495 3017.3025 3020.4270 3022.1635 3024.2308 3028.2605 3046.0572 3050.3904 3063.3871 3064.6207 3074.4564 3077.7210 3079.9616 3080.6404 3093.9493 3107.3749 3112.1332 3116.6324 3123.3156 3139.2997 3164.8061 3169.9023 3176.9894 4.5875 4.9039 4.7209 3.5924 4.3885 3.7212 4.0992 3.1914 3.7430 5.5893 5.0046 1.2441 2.1003 2.8883 1.3499 1.3264 2.9144 3.3513 2.8819 1.4649 2.9706 1.9871 4.0467 2.4993 2.6039 5.6546 3.5418 3.0496 2.4640 3.0462 2.5533 2.9123 2.9732 3.4316 4.5162 3.1880 2.8524 3.4209 6.6221 3.9612 6.1266 4.3731 4.6728 4.9032 4.1698 5.6042 3.5741 2.2568 3.5490 2.2094 2.6875 1.5487 1.6176 3.8270 2.5051 5.0576 1.4816 2.3240 2.5090 1.4926 2.2470 1.7208 1.2659 2.0123 1.6001 2.0198 1.8528 3.8431 1.9698 1.6665 1.4546 1.9936 1.1446 2.2826 2.4643 1.5541 2.1083 2.2727 3.0248 1.7823 1.2819 2.4884 1.2248 1.9267 1.2947 1.4175 1.4571 1.3463 1.6531 1.5791 1.5073 1.5911 1.2775 1.8882 3.1323 1.2401 1.4649 1.1092 1.0906 1.6097 1.0459 1.0426 1.0443 1.0784 1.0978 1.0548 1.0974 1.0924 1.0988 1.0865 1.2295 11.4297 12.6897 9.1989 6.1893 12.4218 1.0380 1.0411 1.0689 1.0697 1.0385 1.0664 1.0386 1.0621 1.0999 1.0994 1.0926 1.0936 1.1020 1.1015 1.0954 1.1039 1.1005 1.0562 1.0995 1.0969 1.0983 1.0879 1.0875 1.1137 1.0882 0.0003 0.0010 0.0011 0.0021 0.0054 0.0119 0.0163 0.0192 0.0292 0.0490 0.0474 0.0143 0.0250 0.0478 0.0283 0.0284 0.0880 0.1016 0.0903 0.0532 0.1251 0.0971 0.2044 0.1352 0.1504 0.3868 0.2621 0.2367 0.2294 0.3449 0.2936 0.3593 0.3781 0.4708 0.6863 0.5008 0.5103 0.6174 1.4572 1.0047 1.5808 1.3522 1.5434 1.6799 1.4690 1.9838 1.4660 0.9359 1.4781 0.9362 1.2060 0.7105 0.7934 1.8991 1.2982 2.6416 0.8183 1.2952 1.4097 0.8443 1.2814 1.0036 0.7626 1.2633 1.0631 1.3587 1.2824 2.6732 1.3933 1.1825 1.0349 1.4859 0.8882 1.7865 1.9866 1.2767 1.7357 1.9704 2.7025 1.6292 1.1838 2.3238 1.1983 1.9569 1.3882 1.5210 1.5874 1.4688 1.8460 1.7963 1.7523 1.8529 1.4987 2.2169 3.6787 1.4728 1.7760 1.3637 1.3473 1.9999 1.3075 1.3295 1.3331 1.3831 1.4102 1.3578 1.4181 1.4130 1.4233 1.4186 1.6320 19.0378 21.1836 15.7360 10.7114 23.2530 5.5162 5.5625 5.7326 5.7380 5.5818 5.7388 5.5968 5.7385 6.0126 6.0273 6.0411 6.0515 6.1374 6.1477 6.1221 6.1724 6.2069 6.0089 6.2740 6.2775 6.3127 6.3171 6.4175 6.5933 6.4715 0.6309 0.5790 0.8507 0.1524 0.9474 2.4568 0.9258 0.4945 0.2100 13.9818 0.7823 0.3963 0.6220 3.7279 0.9798 2.4609 1.4602 1.3094 6.0548 2.0330 2.5515 1.8690 8.4679 10.8024 10.3159 22.5370 0.0747 5.3969 1.7796 4.3600 0.3369 3.7961 8.2832 21.5147 4.9063 17.9731 5.4728 20.0814 45.5047 8.1679 0.7737 41.4956 10.5756 51.9730 32.9660 72.5662 11.8025 2.1341 66.4432 4.4992 12.3513 93.1930 0.9380 79.5449 126.6851 47.8047 4.5036 6.5235 72.5393 19.9918 32.9964 163.1559 3.1807 68.0814 8.1265 2.3697 138.1366 28.2539 0.8442 0.6021 64.1798 538.2092 7.1900 486.7593 86.5517 39.9902 86.1254 66.7620 12.7651 40.4648 2.1099 44.2540 17.4375 68.0331 10.1301 42.1212 1.5973 0.2104 44.9839 294.4538 105.1014 83.4565 30.6888 74.7375 8.2868 6.8396 70.5785 10.5359 38.8112 68.3218 0.2829 27.6631 8.4573 11.3417 12.2948 1.9405 9.0073 8.3132 35.9886 28.1940 9.1588 682.3399 2349.4422 37.1503 20.8151 139.3461 51.4352 82.4872 19.0955 6.3041 26.8520 22.7279 86.1641 73.0871 27.8338 48.8887 56.9494 3.7843 20.0220 83.8686 75.4440 72.0375 46.4661 13.7372 28.7026 39.6017 20.0987 23.5926 10.7629 2.0108 8.4914 -0.00 -0.12 0.03 -0.01 -0.08 0.01 0.12 -0.04 0.05 -0.11 -0.03 -0.02 0.00 -0.05 0.02 0.08 -0.04 -0.04 -0.01 0.00 -0.01 0.01 -0.09 0.01 0.14 -0.02 -0.08 0.12 -0.08 -0.05 -0.06 0.02 0.01 -0.00 -0.10 0.02 -0.10 0.09 0.01 -0.01 -0.10 0.03 -0.16 0.10 0.03 -0.11 0.16 0.00 0.05 0.03 0.01 -0.02 0.03 -0.01 0.09 0.07 0.02 -0.06 0.07 -0.04 0.05 0.13 -0.02 -0.02 0.10 -0.03 0.06 -0.02 0.03 -0.05 -0.02 -0.00 -0.02 0.05 -0.02 -0.01 -0.14 0.03 0.17 0.04 -0.11 0.11 0.01 -0.07 0.19 -0.07 -0.09 0.14 -0.02 -0.08 0.17 -0.13 -0.06 0.07 -0.10 -0.02 -0.06 -0.02 0.02 -0.04 -0.10 0.04 0.02 -0.11 0.03 -0.21 0.11 0.05 -0.14 0.16 0.02 -0.15 0.06 0.04 -0.07 0.14 -0.01 -0.09 0.22 -0.01 -0.17 0.17 0.02 0.11 0.03 0.03 0.14 0.09 0.02 -0.08 0.11 -0.05 -0.11 0.04 -0.04 0.08 0.15 -0.02 0.05 0.17 -0.03 -0.04 0.14 -0.05 -0.02 0.06 -0.02 0.02 0.01 0.07 0.00 -0.02 0.06 0.06 0.05 0.21 -0.07 -0.01 -0.11 0.02 0.04 0.08 0.04 0.01 0.05 0.04 -0.01 0.00 0.04 0.01 0.04 0.00 -0.01 0.08 0.06 0.05 0.05 0.07 -0.00 -0.04 0.02 0.00 0.06 0.05 -0.01 -0.10 0.02 0.04 0.07 0.09 0.00 -0.15 -0.01 -0.04 -0.13 -0.02 0.00 0.04 -0.06 -0.02 -0.05 -0.02 -0.00 0.06 -0.12 -0.05 -0.16 -0.07 -0.02 -0.08 -0.15 -0.09 -0.14 0.03 0.04 0.12 -0.04 0.00 -0.04 0.01 -0.04 0.00 0.06 0.04 0.04 0.00 -0.01 0.07 -0.02 -0.04 0.08 0.00 0.01 0.12 0.06 0.04 0.04 0.06 0.07 0.08 0.09 0.07 0.03 0.11 0.02 -0.03 0.01 0.05 0.05 0.02 0.06 0.09 0.07 -0.01 -0.16 0.10 0.00 -0.19 0.14 0.02 -0.13 -0.04 -0.04 -0.10 -0.00 -0.04 -0.17 -0.03 -0.04 -0.14 -0.07 -0.07 0.14 0.05 0.06 0.10 -0.08 -0.00 -0.24 -0.18 -0.10 -0.18 -0.09 -0.04 -0.07 -0.01 0.05 -0.14 -0.19 -0.10 -0.23 -0.21 -0.15 -0.07 0.02 0.00 0.07 -0.01 0.07 0.01 -0.07 -0.01 -0.05 0.03 0.03 0.19 0.01 0.01 0.11 0.07 -0.03 -0.08 0.04 0.01 -0.03 0.05 -0.02 0.01 0.06 0.01 -0.15 0.12 -0.10 -0.09 0.06 -0.03 0.00 0.02 0.03 0.03 0.06 -0.02 0.02 -0.00 0.00 0.10 0.08 -0.06 0.06 0.04 0.04 0.01 -0.07 0.00 -0.03 -0.04 0.02 0.04 -0.12 -0.01 -0.14 -0.05 0.03 0.03 -0.12 -0.03 -0.16 -0.12 0.04 -0.08 -0.05 -0.00 0.00 0.01 0.02 0.13 0.01 0.06 -0.04 0.07 -0.06 0.05 0.07 0.01 -0.20 0.03 0.06 -0.14 0.08 -0.01 -0.16 0.14 -0.11 -0.15 0.14 -0.13 -0.11 0.14 -0.13 -0.04 0.07 -0.07 0.02 -0.01 -0.00 0.10 -0.02 -0.00 0.09 0.08 -0.04 0.10 0.08 -0.08 0.04 0.09 -0.09 0.07 0.02 0.06 -0.02 0.04 0.02 -0.02 0.04 0.06 0.05 -0.18 0.05 -0.15 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2222,.6098,.0578;1.8617,2.0449,.6344;-2.3694,-.023,2.232;-2.3073,1.6618,-2.0204;-2.0475,1.077,.2121;3.567,.092,-1.2082;3.8756,-.1529,.2478;2.4134,-.1404,-.2181;3.8141,1.4798,-1.7657;3.7859,-1.0082,-2.2296;4.4576,-1.4144,.7581;1.5265,.9532,.2046;5.3911,-1.5389,1.7155;-.7499,1.6184,.4448;5.8886,-2.8989,2.1352;6.0313,-.3926,2.4539;-3.9428,-.2508,.3803;-3.9225,.2404,-.8689;-5.0095,-1.129,.9377;-4.9536,-.0266,-1.9104;-6.2378,-1.1059,.0086;-5.8371,-1.2099,-1.4724;-2.7328,.2316,1.1005;-2.7021,1.0769,-1.0309;4.1485,.7486,.7841;1.9202,-1.0997,-.3112;4.8341,1.5349,-2.1591;3.6988,2.2586,-1.0123;3.1251,1.692,-2.5897;4.8347,-1.0226,-2.5437;3.1723,-.8221,-3.1163;3.5323,-1.9972,-1.8459;4.0794,-2.3257,.3021;-.6097,2.5097,-.163;-.6318,1.8497,1.5014;5.714,-3.0605,3.2058;6.9713,-2.9794,1.9815;5.4012,-3.7047,1.5816;5.6725,.5876,2.1399;7.1185,-.4161,2.3144;5.8551,-.4917,3.5314;-4.6142,-2.1479,1.0336;-5.2699,-.8054,1.9499;-5.5585,.878,-2.0501;-4.4711,-.2239,-2.8724;-6.9132,-1.9222,.2752;-6.7846,-.1694,.1662;-6.7286,-1.2534,-2.1024;-5.2845,-2.143,-1.6294; Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25NO4)] 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2222,.6098,.0578;1.8617,2.0449,.6344;-2.3694,-.023,2.232;-2.3073,1.6618,-2.0204;-2.0475,1.077,.2121;3.567,.092,-1.2082;3.8756,-.1529,.2478;2.4134,-.1404,-.2181;3.8141,1.4798,-1.7657;3.7859,-1.0082,-2.2296;4.4576,-1.4144,.7581;1.5265,.9532,.2046;5.3911,-1.5389,1.7155;-.7499,1.6184,.4448;5.8886,-2.8989,2.1352;6.0313,-.3926,2.4539;-3.9428,-.2508,.3803;-3.9225,.2404,-.8689;-5.0095,-1.129,.9377;-4.9536,-.0266,-1.9104;-6.2378,-1.1059,.0086;-5.8371,-1.2099,-1.4724;-2.7328,.2316,1.1005;-2.7021,1.0769,-1.0309;4.1485,.7486,.7841;1.9202,-1.0997,-.3112;4.8341,1.5349,-2.1591;3.6988,2.2586,-1.0123;3.1251,1.692,-2.5897;4.8347,-1.0226,-2.5437;3.1723,-.8221,-3.1163;3.5323,-1.9972,-1.8459;4.0794,-2.3257,.3021;-.6097,2.5097,-.163;-.6318,1.8497,1.5014;5.714,-3.0605,3.2058;6.9713,-2.9794,1.9815;5.4012,-3.7047,1.5816;5.6725,.5876,2.1399;7.1185,-.4161,2.3144;5.8551,-.4917,3.5314;-4.6142,-2.1479,1.0336;-5.2699,-.8054,1.9499;-5.5585,.878,-2.0501;-4.4711,-.2239,-2.8724;-6.9132,-1.9222,.2752;-6.7846,-.1694,.1662;-6.7286,-1.2534,-2.1024;-5.2845,-2.143,-1.6294; 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 Tetramethrin_1R CONF169 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 702 A 678 A 678 1064 702 89 89 2016.8313585472 49 49 49 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 -0.0478978927 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.253851 0.000000 3.441552 4.973030 0.000000 3.438581 4.957324 4.574401 0.000000 2.322388 4.049302 2.322381 2.322416 0.000000 3.613634 3.180740 6.862164 6.134394 5.874476 0.000000 3.736998 3.005958 6.553960 6.831257 6.049519 1.508404 0.000000 2.332441 2.409724 5.375177 5.364781 4.643968 1.537851 1.534698 0.000000 4.121160 3.145158 7.515102 6.129400 6.199393 1.515896 2.593079 2.642376 0.000000 4.533192 4.607223 7.665778 6.655781 6.658659 1.517097 2.622410 2.585086 2.531065 0.000000 4.746174 4.326729 7.121559 7.933865 6.987168 2.632243 1.479970 2.598985 3.893594 3.089052 0.000000 1.356653 1.220226 4.499032 4.488905 3.576078 2.627059 2.596896 1.470145 3.064799 3.857120 3.808312 0.000000 5.837987 5.144804 7.924038 9.135969 8.027127 3.812503 2.524204 3.815919 4.870148 4.292046 1.342945 4.840309 0.000000 1.453267 2.652940 2.917439 2.916242 1.425172 4.868009 4.956964 3.679567 5.073027 5.884256 6.034371 2.383668 7.021015 0.000000 6.981022 6.550554 8.744998 10.258722 9.082217 5.051152 3.892928 5.022415 6.220479 5.200728 2.479547 6.131412 1.507767 8.205669 0.000000 6.363261 5.161133 8.411763 9.683536 8.511818 4.440532 3.093689 4.504674 5.121201 5.230215 2.529040 5.211876 1.506324 7.352857 2.530508 0.000000 4.265263 6.247211 2.440505 3.478048 2.320293 7.683645 7.820178 6.385312 8.232334 8.192581 8.489029 5.603018 9.516492 3.700463 10.331914 10.188341 0.000000 4.263070 6.242836 3.478021 2.440367 2.320364 7.498616 7.887451 6.380592 7.886429 7.926500 8.695445 5.599240 9.827873 3.700038 10.730169 10.512772 1.342476 0.000000 5.582905 7.574915 3.141420 4.882710 3.763830 8.924803 8.965163 7.577148 9.590160 9.349076 9.473116 6.898698 10.437698 5.092742 11.105638 11.168714 1.489828 2.514041 0.000000 5.573828 7.564062 4.882306 3.140978 3.764072 8.550261 9.090005 7.559698 8.897350 8.800205 9.880111 6.886510 11.065517 5.091571 11.923473 11.825703 2.513816 1.489680 3.054465 0.000000 6.684210 8.713321 4.591360 5.217914 4.729229 9.952409 10.161073 8.707924 10.529799 10.271045 10.726102 8.035103 11.761495 6.142499 12.441355 12.530729 2.477177 2.818404 1.540269 2.548894 0.000000 6.509112 8.619991 5.211139 4.583313 4.735893 9.497478 9.920364 8.413585 10.023341 9.654870 10.535570 7.855810 11.676624 6.128229 12.383859 12.527662 2.817930 2.476551 2.549486 1.540333 1.537794 0.000000 3.156309 4.961290 1.215343 3.459269 1.404807 6.710935 6.674253 5.325452 7.255020 7.424259 7.384299 4.411847 8.337260 2.507021 9.230304 8.889860 1.488519 2.300870 2.657333 3.750219 3.907277 4.281924 0.000000 3.155125 4.953590 3.459301 1.215347 1.404816 6.348423 6.812737 5.320760 6.569862 6.919412 7.788944 4.407056 8.937788 2.506362 9.981520 9.517040 2.300883 1.488466 3.750426 2.657186 4.283365 3.905525 2.293107 0.000000 3.995259 2.632898 6.721206 7.097578 6.230925 2.176817 1.083860 2.192061 2.673609 3.507138 2.185079 2.693052 2.764805 4.986512 4.261205 2.763221 8.162769 8.254127 9.349727 9.524076 10.579025 10.423016 6.907865 7.094473 0.000000 2.437596 3.284286 5.101773 5.330923 4.555662 2.221901 2.243374 1.082735 3.515229 2.677554 2.771446 2.153064 4.043214 3.884475 4.997038 5.004679 5.964374 6.020256 7.041399 7.138437 8.164293 7.844504 5.041377 5.159548 3.095365 0.000000 5.199969 4.110822 8.579007 7.143859 7.293026 2.142795 3.091998 3.526110 1.094576 2.751553 4.165276 4.106798 4.976981 6.161794 6.261904 5.140757 9.309785 8.945291 10.657534 9.914575 11.587101 11.039954 8.341522 7.633899 3.122595 4.341280 0.000000 3.993790 2.476339 7.249471 6.119306 5.992946 2.179439 2.726636 2.835161 1.089743 3.487350 4.147359 2.811416 4.972457 4.724797 6.426651 4.948048 8.162833 7.885328 9.545346 8.994057 10.540397 10.157601 7.066687 6.509088 2.389407 3.864408 1.768561 0.000000 4.075102 3.480702 7.508581 5.462149 5.914648 2.159536 3.466745 3.080275 1.094853 2.803106 4.757360 3.302908 5.840182 4.922211 7.144097 6.182941 7.908880 7.398373 9.304361 8.287279 10.111532 9.486286 7.075597 6.063272 3.649615 3.799562 1.769466 1.771596 0.000000 5.541403 5.324329 8.700891 7.647663 7.704941 2.152409 3.077148 3.471172 2.812237 1.094898 3.346306 4.732982 4.326334 6.862422 5.150178 5.177324 9.283854 9.004856 10.442183 9.859121 11.363172 10.727056 8.492315 7.968604 3.831756 3.672086 2.586202 3.794946 3.208353 0.000000 4.563817 4.899526 7.742988 6.115300 6.475412 2.152239 3.501384 3.072460 2.744958 1.094248 4.124747 4.109621 5.364950 5.832759 6.266557 6.275713 7.948482 7.517718 9.136275 8.253322 9.919534 9.166417 7.332265 6.516429 4.316596 3.084378 3.038611 3.767629 2.569076 1.769547 0.000000 4.623541 5.028072 7.440215 6.893413 6.694723 2.184646 2.811214 2.710947 3.489359 1.090701 2.824301 4.114943 4.043341 6.054482 4.713243 5.225664 7.992692 7.844402 9.025757 8.711886 9.984434 9.409843 7.273228 6.998685 3.851746 2.399898 3.777360 4.339899 3.785376 1.770056 1.767580 0.000000 4.853295 4.912273 7.114341 7.879295 7.008857 2.896339 2.182942 2.796700 4.339134 2.869014 1.086923 4.156659 2.082573 6.236810 2.638581 3.489478 8.286547 8.484425 9.189345 9.579927 10.393224 10.135636 7.320010 7.703410 3.112556 2.557582 4.640119 4.784132 5.041282 3.219847 3.843045 2.240802 0.000000 2.085768 2.638087 3.904811 2.655339 2.064193 4.937836 5.232223 4.020591 4.816574 5.997297 6.474875 2.668510 7.478570 1.087875 8.761421 7.705420 4.361895 4.077152 5.814697 5.325038 6.691710 6.548021 3.360637 2.680355 5.161230 4.410262 5.879562 4.398571 4.528297 6.912709 5.841799 6.348255 6.751627 0.000000 2.085777 2.647093 2.657115 3.904543 2.064832 5.297244 5.089035 4.023708 5.529629 6.450056 6.091640 2.672685 6.913976 1.088035 8.091100 7.094450 4.078249 4.363120 5.324948 5.817090 6.510915 6.730530 2.681980 3.360885 4.957561 4.300823 6.585871 5.023911 5.556538 7.382034 6.552290 6.583468 6.408323 1.790609 0.000000 7.317118 6.893247 8.689997 10.674880 9.290866 5.833603 4.536832 5.580658 6.995678 6.121448 3.206131 6.530833 2.154154 8.443720 1.096638 2.789885 10.446577 10.970847 11.129612 12.213755 12.525496 12.599127 9.306852 10.290626 4.777461 5.532324 7.118473 7.081320 7.929393 6.163045 7.172079 5.604433 3.412185 9.075467 8.202623 0.000000 7.882510 7.291564 9.800672 11.119751 10.046078 5.585486 4.536326 5.802866 6.625303 5.636134 3.203914 6.947626 2.154769 9.116944 1.096586 2.792532 11.363451 11.711833 12.167774 12.886794 13.486473 13.383491 10.259467 10.913442 4.827040 5.856972 6.487745 6.863582 7.583634 5.373336 6.713734 5.238425 3.407525 9.602143 9.019859 1.756787 0.000000 6.910778 6.817870 8.623235 10.059530 8.956672 5.055950 4.089210 4.987014 6.372055 4.940193 2.610418 6.213352 2.169975 8.213617 1.092405 3.482506 10.034068 10.416281 10.743895 11.530094 12.028905 11.910101 9.049150 9.764819 4.694382 4.741949 6.462793 6.722167 7.190601 4.953146 5.945394 4.261023 2.299146 8.820044 8.200859 1.775030 1.775247 0.000000 5.834489 4.348856 8.065596 9.063052 7.972056 3.986089 2.712426 4.088041 4.416324 5.019809 2.719063 4.590068 2.186624 6.721815 3.493210 1.089987 9.810888 10.061658 10.885652 11.388391 12.217467 12.196359 8.476759 8.968089 2.046189 4.789068 4.481256 4.077250 5.484372 5.023093 5.988830 5.210434 3.795072 6.961573 6.460980 3.800789 3.799407 4.336965 0.000000 7.328244 6.042580 9.496403 10.580782 9.521727 5.027939 3.854377 5.350460 5.582198 5.666078 3.240197 6.131629 2.145509 8.339400 2.776518 1.096352 11.230329 11.509424 12.226680 12.795886 13.571424 13.521002 9.946858 10.481556 3.538272 5.863751 5.388568 5.469446 6.666448 5.402341 6.725284 5.715664 4.114810 8.626827 8.115483 3.124038 2.588975 3.781663 1.768826 0.000000 6.708886 5.547487 8.339761 10.103716 8.713751 5.295336 3.849073 5.101775 6.009376 6.143100 3.239729 5.647374 2.147014 7.589858 2.783026 1.096372 10.295013 10.747099 11.188128 12.110221 12.610602 12.738243 8.954576 9.823477 3.463933 5.533496 6.126271 5.732269 7.049088 6.183118 7.176272 6.047966 4.116444 8.028126 7.189086 2.593170 3.136364 3.785672 1.770444 1.755816 0.000000 5.652294 7.725061 3.315172 5.400256 4.202707 8.773540 8.756401 7.415157 9.593422 9.083444 9.105588 6.929073 10.046981 5.428192 10.587075 10.882306 2.115735 3.130771 1.097105 3.644456 2.184600 2.942011 3.034221 4.279956 9.232350 6.753184 10.631408 9.628594 9.368506 10.165865 8.922428 8.641732 8.726129 6.257957 5.662108 10.593521 11.653976 10.150456 10.701551 11.928764 10.889868 0.000000 5.978830 7.791961 3.017368 5.534200 4.116705 9.427069 9.325412 8.010994 10.077097 9.975792 9.819143 7.233907 10.688769 5.345203 11.354689 11.319947 2.128875 3.294623 1.094107 3.950711 2.189889 3.492452 2.869485 4.361416 9.616629 7.542984 11.155786 9.929800 9.865072 11.060826 9.845702 9.659543 9.614342 6.096919 5.363124 11.283105 12.432845 11.064060 11.032348 12.399856 11.241271 1.752653 0.000000 6.158848 7.976666 5.414576 3.344493 4.181415 9.197851 9.764475 8.242813 9.396215 9.534519 10.651860 7.435427 11.828496 5.467662 12.759955 12.498876 3.129117 2.116180 3.640845 1.097114 2.938624 2.184119 4.281184 3.039318 10.113050 7.928751 10.413901 9.417068 8.738270 10.576989 8.958463 9.536770 10.425172 5.542076 6.150566 13.046193 13.716023 12.421907 11.990623 13.469530 12.778862 4.422266 4.349305 0.000000 5.595427 7.586185 5.523783 2.994033 4.132873 8.214672 8.911178 7.378968 8.530724 8.319073 9.711844 6.842869 10.956333 5.314682 11.813368 11.777017 3.295467 2.128537 3.952917 1.094137 3.492767 2.190435 4.360447 2.865849 9.413461 6.940865 9.496844 8.739094 7.839179 9.345781 7.670727 8.261534 9.359826 5.452053 6.178230 12.195356 12.731211 11.376145 11.343516 12.698781 12.153703 4.356482 4.922434 1.752896 0.000000 7.574465 9.636689 5.299224 6.271307 5.716137 10.774575 10.932941 9.508084 11.437415 11.026299 11.392351 8.916315 12.394205 7.109962 12.972996 13.215341 3.409919 3.863925 2.166111 3.494289 1.092466 2.172397 4.774530 5.332381 11.390874 8.890925 12.485028 11.478321 11.046978 12.114749 10.697191 10.658898 10.999998 7.718081 7.428801 13.012653 14.028875 12.511080 12.968254 14.258823 13.254404 2.431334 2.598506 3.883677 4.330693 0.000000 7.050833 8.937597 4.876701 5.308585 4.898554 10.445684 10.660512 9.206063 10.898862 10.870980 11.326364 8.386609 12.349989 6.300149 13.112426 13.020330 2.850962 3.070993 2.160250 2.772241 1.095783 2.159923 4.177426 4.433225 10.988890 8.767336 11.971033 10.825263 10.452775 11.961529 10.504334 10.668966 11.076703 6.739146 6.611850 13.183727 14.156853 12.766899 12.635152 14.070187 13.083974 3.062205 2.424872 2.740868 3.819450 1.760868 0.000000 7.513408 9.600070 6.269185 5.296482 5.718391 10.421508 10.917094 9.400256 10.896420 10.518075 11.547224 8.850799 12.709975 7.104942 13.411094 13.576218 3.863853 3.409824 3.494657 2.166192 2.172332 1.092453 5.332006 4.774012 11.430187 8.833603 11.894236 11.056810 10.295920 11.573927 9.962007 10.290957 11.123991 7.440651 7.732209 13.647676 14.399482 12.911676 13.235279 14.558483 13.808307 3.886540 4.330044 2.431943 2.597794 2.476760 2.514912 0.000000 6.383446 8.586689 5.282241 4.846972 4.923152 9.138985 9.559893 8.078342 9.794289 9.160761 10.056787 7.703176 11.203602 6.246061 11.814437 12.156602 3.069083 2.848474 2.773733 2.160446 2.160453 1.095802 4.427468 4.170741 10.157087 7.398175 10.779292 10.022725 9.292427 10.221944 8.687536 8.820616 9.562742 6.756645 6.884108 12.049341 12.804044 11.266436 11.904583 13.128930 12.387560 2.746055 3.821058 3.062377 2.426803 2.515706 3.060962 1.760837 0.000000 C19H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0989,-.3718,-.5338;1.713,-.9571,-1.9939;-2.1902,2.0597,-1.3656;-2.7041,-2.3383,-.2172;-2.1604,-.2416,-1.0552;3.301,-1.4944,.7092;3.7862,-.2244,.0557;2.2819,-.4232,.286;3.4073,-2.7863,-.0768;3.4616,-1.6918,2.2048;4.4901,.8526,.7869;1.3908,-.6178,-.867;5.5319,1.5757,.3449;-.8761,-.5345,-1.5991;6.147,2.6488,1.2071;6.1888,1.4133,-1.0009;-3.9494,.9079,-.1269;-4.0981,-.3821,.2136;-4.8965,2.0017,.2285;-5.225,-.9303,1.019;-6.222,1.3975,.7288;-5.9874,.2247,1.6953;-2.6932,1.0504,-.9126;-2.9513,-1.1544,-.3377;4.069,-.3591,-.9819;1.8341,.1272,1.1038;4.3714,-3.2595,.1346;3.3364,-2.6271,-1.1525;2.6184,-3.4844,.2216;4.467,-2.0646,2.4262;2.7419,-2.4342,2.5629;3.3074,-.7725,2.7711;4.1125,1.0703,1.7826;-.8546,-1.5616,-1.9571;-.6512,.1598,-2.406;6.1045,3.6214,.7023;7.208,2.439,1.3881;5.6442,2.74,2.1727;5.7439,.6308,-1.6156;7.2527,1.1809,-.8741;6.1421,2.355,-1.5603;-4.4381,2.6281,1.0038;-5.0571,2.6533,-.6357;-5.8901,-1.4985,.3568;-4.8453,-1.6434,1.7568;-6.8173,2.174,1.2148;-6.7973,1.0411,-.1331;-6.9411,-.1431,2.081;-5.4064,.5789,2.5542; 0.4584360 0.0898476 0.0849864 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= 678 RedAO= T EigKep= 2.02D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.50D-07 NBFU= 677 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= 680 680 680 680 680 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.10574909050 -1095.10574909 1 1.090393796590e+03 -6.585842947164e+03 2.383544007660e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 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. PT760.200S Wed Oct 9 20:56:41 2024 -19.17983 -19.14240 -19.14234 -19.12302 -14.37474 -10.31571 -10.31270 -10.31269 -10.27470 -10.20614 -10.20533 -10.19914 -10.18806 -10.18468 -10.17778 -10.17778 -10.17591 -10.16569 -10.16547 -10.16099 -10.15650 -10.15551 -10.15496 -10.15494 -1.12204 -1.09415 -1.07800 -1.03388 -0.97848 -0.88509 -0.86809 -0.80662 -0.79867 -0.76199 -0.74666 -0.73031 -0.69890 -0.68806 -0.68590 -0.67659 -0.65876 -0.63106 -0.61673 -0.57913 -0.57119 -0.55555 -0.55367 -0.53617 -0.51478 -0.50363 -0.49668 -0.49207 -0.48567 -0.47531 -0.46967 -0.46559 -0.45605 -0.44843 -0.43835 -0.43535 -0.43260 -0.42895 -0.42119 -0.41777 -0.41565 -0.40660 -0.40218 -0.39714 -0.39439 -0.38644 -0.38341 -0.37839 -0.37781 -0.36831 -0.36288 -0.35162 -0.33820 -0.33648 -0.33041 -0.32932 -0.32446 -0.32151 -0.31698 -0.31103 -0.29692 -0.29085 -0.28173 -0.27060 -0.22757 -0.10124 -0.01903 0.00082 0.00960 0.01339 0.01823 0.01838 0.02264 0.02600 0.02802 0.03292 0.04023 0.04122 0.04517 0.04760 0.04941 0.05225 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2.21742 2.22687 2.23199 2.24477 2.25676 2.26200 2.28119 2.28825 2.29233 2.30991 2.32571 2.33449 2.34530 2.34899 2.36703 2.38901 2.40789 2.41899 2.42561 2.43984 2.45108 2.45664 2.46466 2.47046 2.48612 2.50469 2.50880 2.51403 2.51489 2.52012 2.52187 2.53300 2.54161 2.55010 2.55076 2.55194 2.55796 2.56057 2.56833 2.57861 2.59474 2.59950 2.60277 2.61785 2.61903 2.63453 2.63773 2.65174 2.66342 2.66805 2.68477 2.69060 2.70447 2.71495 2.72380 2.72901 2.74041 2.74493 2.75729 2.76664 2.76963 2.77079 2.77862 2.78478 2.79021 2.80839 2.81827 2.82393 2.82865 2.83549 2.85249 2.86225 2.86817 2.86903 2.87880 2.88335 2.88932 2.89539 2.90599 2.91202 2.92243 2.93694 2.93988 2.94235 2.95097 2.96875 2.97262 2.99053 3.00479 3.03600 3.04761 3.06379 3.06978 3.08303 3.08840 3.09802 3.10693 3.11291 3.13026 3.16286 3.18167 3.18714 3.20677 3.21337 3.22360 3.24316 3.24998 3.30171 3.30839 3.33496 3.34547 3.35785 3.35942 3.40557 3.41238 3.45303 3.46597 3.48383 3.52644 3.55948 3.58010 3.61201 3.65182 3.66144 3.69965 3.71196 3.74675 3.76915 3.78276 3.78631 3.80219 3.83068 3.83484 3.83606 3.84006 3.84201 3.84566 3.85436 3.85872 3.86328 3.90257 3.91759 3.93407 4.01039 4.07910 4.14051 4.14873 4.16240 4.19064 4.23787 4.26618 4.28117 4.31058 4.31387 4.40508 4.48699 4.56531 4.59498 4.95831 5.01447 5.04557 5.06079 5.06900 5.09667 5.23177 5.26223 5.27549 5.38833 5.64135 5.73968 5.78496 5.87852 23.65087 23.69647 23.80780 23.84123 23.84482 23.84822 23.85974 23.87598 23.89141 23.93530 23.94182 23.95137 23.95969 23.97697 23.99628 23.99796 24.01651 24.19682 24.24876 35.54645 49.91528 49.99095 50.01581 50.05904 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.069560 -0.390492 -0.402653 -0.403609 0.224598 0.315063 0.485045 -0.244072 -0.582475 -0.594621 -0.176518 -0.001773 0.161998 -0.392569 -0.643341 -0.766978 0.674809 0.684548 -0.749038 -0.740482 -0.302950 -0.327702 -0.058224 -0.043111 0.168706 0.193902 0.162150 0.157852 0.158664 0.159838 0.162926 0.153495 0.139206 0.230826 0.234526 0.158248 0.160586 0.151004 0.152624 0.164609 0.163138 0.204345 0.193629 0.203984 0.194339 0.166087 0.171099 0.166767 0.171555 -0.00000 -3.4515 1.4508 4.3189 5.7158 -98.0959 -156.2051 -145.3176 -3.4156 0.0689 2.2475 35.1103 -22.9989 -12.1114 -3.4156 0.0689 2.2475 -154.5418 8.2386 6.5766 29.8129 51.0779 34.5053 -23.9688 -0.9890 16.0244 -18.5856 -12882.6349 -2212.9120 -1259.6578 16.3691 -210.3689 -66.2229 17.6492 31.6922 0.3056 -2711.7888 -2609.6892 -569.4433 3.0999 -30.6471 34.2817 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON17 APULGAR 2024-10-09T00:00:00.000 0 Wavefunction Tetramethrin_1RCONF169 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.1057491 RMSD=2.699e-09 Dipole=-1.3779246,-1.6334794,-0.6999819 Quadrupole=26.0378713,-10.2677298,-15.7701415,-0.9143319,2.9119259,3.3632375 PG=C01[X(C19H25N1O4)] 0 0.2222247795 0.6098313456 0.057789794 0 1.8617021637 2.0449165514 0.6344076697 0 -2.3694342739 -0.0229987004 2.231981238 0 -2.3072679533 1.6618076622 -2.0203951233 0 -2.0474606767 1.0769514644 0.2121058611 0 3.5669889147 0.0920099413 -1.2082149314 0 3.8756135614 -0.1529228367 0.2478210979 0 2.4134158673 -0.1403854887 -0.218140337 0 3.8141350199 1.4798241641 -1.765737435 0 3.7858946244 -1.0082175367 -2.2295678089 0 4.4575968639 -1.4143635181 0.7580909124 0 1.5264677381 0.9532035759 0.2046033512 0 5.3910845067 -1.5389010507 1.7154792291 0 -0.7498575921 1.6184371281 0.4447738567 0 5.888572129 -2.8989267512 2.1352387648 0 6.0312750021 -0.3926163684 2.4538549106 0 -3.9428280734 -0.2508441164 0.3803384525 0 -3.9224756315 0.2403624614 -0.8688786596 0 -5.009517333 -1.1289947281 0.9376656183 0 -4.9535655134 -0.0266085812 -1.9103812335 0 -6.2378425136 -1.1059135955 0.008627614 0 -5.8371269146 -1.2098725248 -1.4723960987 0 -2.7327657157 0.2316310376 1.1005167416 0 -2.7020567104 1.0769417522 -1.0308789048 0 4.1484585429 0.7485805216 0.7841052262 0 1.9201800321 -1.0997441145 -0.3112279388 0 4.8341172834 1.5348712406 -2.1590598487 0 3.6988437923 2.2586131853 -1.0122554385 0 3.1250514285 1.6919703904 -2.5896678942 0 4.8346522972 -1.0225617971 -2.5437395007 0 3.1723365171 -0.8221060239 -3.1162960763 0 3.5322781164 -1.997208743 -1.8458965542 0 4.0793855017 -2.3256551273 0.3021236834 0 -0.6096501572 2.5097432807 -0.1629976134 0 -0.6317616602 1.8496896835 1.5013704459 0 5.7139799969 -3.0604633382 3.2057702452 0 6.971346609 -2.979393261 1.9815327063 0 5.401160848 -3.7047215393 1.5816378235 0 5.6724902231 0.5875902698 2.1399447855 0 7.1184699423 -0.4161268193 2.3144185779 0 5.8551235323 -0.4916989122 3.5314374062 0 -4.6142138136 -2.1479014055 1.0335989702 0 -5.269911092 -0.8054023458 1.9498680592 0 -5.5584718794 0.8779546899 -2.0500688662 0 -4.4711409556 -0.2239245174 -2.8723935487 0 -6.9131783644 -1.9222220499 0.2751680912 0 -6.7845735115 -0.1694379825 0.1662340465 0 -6.7285546142 -1.2533629694 -2.1024113415 0 -5.2844757902 -2.1429909873 -1.6293957188 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25NO4)] 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2222,.6098,.0578;1.8617,2.0449,.6344;-2.3694,-.023,2.232;-2.3073,1.6618,-2.0204;-2.0475,1.077,.2121;3.567,.092,-1.2082;3.8756,-.1529,.2478;2.4134,-.1404,-.2181;3.8141,1.4798,-1.7657;3.7859,-1.0082,-2.2296;4.4576,-1.4144,.7581;1.5265,.9532,.2046;5.3911,-1.5389,1.7155;-.7499,1.6184,.4448;5.8886,-2.8989,2.1352;6.0313,-.3926,2.4539;-3.9428,-.2508,.3803;-3.9225,.2404,-.8689;-5.0095,-1.129,.9377;-4.9536,-.0266,-1.9104;-6.2378,-1.1059,.0086;-5.8371,-1.2099,-1.4724;-2.7328,.2316,1.1005;-2.7021,1.0769,-1.0309;4.1485,.7486,.7841;1.9202,-1.0997,-.3112;4.8341,1.5349,-2.1591;3.6988,2.2586,-1.0123;3.1251,1.692,-2.5897;4.8347,-1.0226,-2.5437;3.1723,-.8221,-3.1163;3.5323,-1.9972,-1.8459;4.0794,-2.3257,.3021;-.6097,2.5097,-.163;-.6318,1.8497,1.5014;5.714,-3.0605,3.2058;6.9713,-2.9794,1.9815;5.4012,-3.7047,1.5816;5.6725,.5876,2.1399;7.1185,-.4161,2.3144;5.8551,-.4917,3.5314;-4.6142,-2.1479,1.0336;-5.2699,-.8054,1.9499;-5.5585,.878,-2.0501;-4.4711,-.2239,-2.8724;-6.9132,-1.9222,.2752;-6.7846,-.1694,.1662;-6.7286,-1.2534,-2.1024;-5.2845,-2.143,-1.6294; 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 Tetramethrin_1R CONF169 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 702 A 678 A 678 1064 702 89 89 2016.8313585472 49 49 49 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 -0.0478978927 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.253851 0.000000 3.441552 4.973030 0.000000 3.438581 4.957324 4.574401 0.000000 2.322388 4.049302 2.322381 2.322416 0.000000 3.613634 3.180740 6.862164 6.134394 5.874476 0.000000 3.736998 3.005958 6.553960 6.831257 6.049519 1.508404 0.000000 2.332441 2.409724 5.375177 5.364781 4.643968 1.537851 1.534698 0.000000 4.121160 3.145158 7.515102 6.129400 6.199393 1.515896 2.593079 2.642376 0.000000 4.533192 4.607223 7.665778 6.655781 6.658659 1.517097 2.622410 2.585086 2.531065 0.000000 4.746174 4.326729 7.121559 7.933865 6.987168 2.632243 1.479970 2.598985 3.893594 3.089052 0.000000 1.356653 1.220226 4.499032 4.488905 3.576078 2.627059 2.596896 1.470145 3.064799 3.857120 3.808312 0.000000 5.837987 5.144804 7.924038 9.135969 8.027127 3.812503 2.524204 3.815919 4.870148 4.292046 1.342945 4.840309 0.000000 1.453267 2.652940 2.917439 2.916242 1.425172 4.868009 4.956964 3.679567 5.073027 5.884256 6.034371 2.383668 7.021015 0.000000 6.981022 6.550554 8.744998 10.258722 9.082217 5.051152 3.892928 5.022415 6.220479 5.200728 2.479547 6.131412 1.507767 8.205669 0.000000 6.363261 5.161133 8.411763 9.683536 8.511818 4.440532 3.093689 4.504674 5.121201 5.230215 2.529040 5.211876 1.506324 7.352857 2.530508 0.000000 4.265263 6.247211 2.440505 3.478048 2.320293 7.683645 7.820178 6.385312 8.232334 8.192581 8.489029 5.603018 9.516492 3.700463 10.331914 10.188341 0.000000 4.263070 6.242836 3.478021 2.440367 2.320364 7.498616 7.887451 6.380592 7.886429 7.926500 8.695445 5.599240 9.827873 3.700038 10.730169 10.512772 1.342476 0.000000 5.582905 7.574915 3.141420 4.882710 3.763830 8.924803 8.965163 7.577148 9.590160 9.349076 9.473116 6.898698 10.437698 5.092742 11.105638 11.168714 1.489828 2.514041 0.000000 5.573828 7.564062 4.882306 3.140978 3.764072 8.550261 9.090005 7.559698 8.897350 8.800205 9.880111 6.886510 11.065517 5.091571 11.923473 11.825703 2.513816 1.489680 3.054465 0.000000 6.684210 8.713321 4.591360 5.217914 4.729229 9.952409 10.161073 8.707924 10.529799 10.271045 10.726102 8.035103 11.761495 6.142499 12.441355 12.530729 2.477177 2.818404 1.540269 2.548894 0.000000 6.509112 8.619991 5.211139 4.583313 4.735893 9.497478 9.920364 8.413585 10.023341 9.654870 10.535570 7.855810 11.676624 6.128229 12.383859 12.527662 2.817930 2.476551 2.549486 1.540333 1.537794 0.000000 3.156309 4.961290 1.215343 3.459269 1.404807 6.710935 6.674253 5.325452 7.255020 7.424259 7.384299 4.411847 8.337260 2.507021 9.230304 8.889860 1.488519 2.300870 2.657333 3.750219 3.907277 4.281924 0.000000 3.155125 4.953590 3.459301 1.215347 1.404816 6.348423 6.812737 5.320760 6.569862 6.919412 7.788944 4.407056 8.937788 2.506362 9.981520 9.517040 2.300883 1.488466 3.750426 2.657186 4.283365 3.905525 2.293107 0.000000 3.995259 2.632898 6.721206 7.097578 6.230925 2.176817 1.083860 2.192061 2.673609 3.507138 2.185079 2.693052 2.764805 4.986512 4.261205 2.763221 8.162769 8.254127 9.349727 9.524076 10.579025 10.423016 6.907865 7.094473 0.000000 2.437596 3.284286 5.101773 5.330923 4.555662 2.221901 2.243374 1.082735 3.515229 2.677554 2.771446 2.153064 4.043214 3.884475 4.997038 5.004679 5.964374 6.020256 7.041399 7.138437 8.164293 7.844504 5.041377 5.159548 3.095365 0.000000 5.199969 4.110822 8.579007 7.143859 7.293026 2.142795 3.091998 3.526110 1.094576 2.751553 4.165276 4.106798 4.976981 6.161794 6.261904 5.140757 9.309785 8.945291 10.657534 9.914575 11.587101 11.039954 8.341522 7.633899 3.122595 4.341280 0.000000 3.993790 2.476339 7.249471 6.119306 5.992946 2.179439 2.726636 2.835161 1.089743 3.487350 4.147359 2.811416 4.972457 4.724797 6.426651 4.948048 8.162833 7.885328 9.545346 8.994057 10.540397 10.157601 7.066687 6.509088 2.389407 3.864408 1.768561 0.000000 4.075102 3.480702 7.508581 5.462149 5.914648 2.159536 3.466745 3.080275 1.094853 2.803106 4.757360 3.302908 5.840182 4.922211 7.144097 6.182941 7.908880 7.398373 9.304361 8.287279 10.111532 9.486286 7.075597 6.063272 3.649615 3.799562 1.769466 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10.290626 4.777461 5.532324 7.118473 7.081320 7.929393 6.163045 7.172079 5.604433 3.412185 9.075467 8.202623 0.000000 7.882510 7.291564 9.800672 11.119751 10.046078 5.585486 4.536326 5.802866 6.625303 5.636134 3.203914 6.947626 2.154769 9.116944 1.096586 2.792532 11.363451 11.711833 12.167774 12.886794 13.486473 13.383491 10.259467 10.913442 4.827040 5.856972 6.487745 6.863582 7.583634 5.373336 6.713734 5.238425 3.407525 9.602143 9.019859 1.756787 0.000000 6.910778 6.817870 8.623235 10.059530 8.956672 5.055950 4.089210 4.987014 6.372055 4.940193 2.610418 6.213352 2.169975 8.213617 1.092405 3.482506 10.034068 10.416281 10.743895 11.530094 12.028905 11.910101 9.049150 9.764819 4.694382 4.741949 6.462793 6.722167 7.190601 4.953146 5.945394 4.261023 2.299146 8.820044 8.200859 1.775030 1.775247 0.000000 5.834489 4.348856 8.065596 9.063052 7.972056 3.986089 2.712426 4.088041 4.416324 5.019809 2.719063 4.590068 2.186624 6.721815 3.493210 1.089987 9.810888 10.061658 10.885652 11.388391 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9.536770 10.425172 5.542076 6.150566 13.046193 13.716023 12.421907 11.990623 13.469530 12.778862 4.422266 4.349305 0.000000 5.595427 7.586185 5.523783 2.994033 4.132873 8.214672 8.911178 7.378968 8.530724 8.319073 9.711844 6.842869 10.956333 5.314682 11.813368 11.777017 3.295467 2.128537 3.952917 1.094137 3.492767 2.190435 4.360447 2.865849 9.413461 6.940865 9.496844 8.739094 7.839179 9.345781 7.670727 8.261534 9.359826 5.452053 6.178230 12.195356 12.731211 11.376145 11.343516 12.698781 12.153703 4.356482 4.922434 1.752896 0.000000 7.574465 9.636689 5.299224 6.271307 5.716137 10.774575 10.932941 9.508084 11.437415 11.026299 11.392351 8.916315 12.394205 7.109962 12.972996 13.215341 3.409919 3.863925 2.166111 3.494289 1.092466 2.172397 4.774530 5.332381 11.390874 8.890925 12.485028 11.478321 11.046978 12.114749 10.697191 10.658898 10.999998 7.718081 7.428801 13.012653 14.028875 12.511080 12.968254 14.258823 13.254404 2.431334 2.598506 3.883677 4.330693 0.000000 7.050833 8.937597 4.876701 5.308585 4.898554 10.445684 10.660512 9.206063 10.898862 10.870980 11.326364 8.386609 12.349989 6.300149 13.112426 13.020330 2.850962 3.070993 2.160250 2.772241 1.095783 2.159923 4.177426 4.433225 10.988890 8.767336 11.971033 10.825263 10.452775 11.961529 10.504334 10.668966 11.076703 6.739146 6.611850 13.183727 14.156853 12.766899 12.635152 14.070187 13.083974 3.062205 2.424872 2.740868 3.819450 1.760868 0.000000 7.513408 9.600070 6.269185 5.296482 5.718391 10.421508 10.917094 9.400256 10.896420 10.518075 11.547224 8.850799 12.709975 7.104942 13.411094 13.576218 3.863853 3.409824 3.494657 2.166192 2.172332 1.092453 5.332006 4.774012 11.430187 8.833603 11.894236 11.056810 10.295920 11.573927 9.962007 10.290957 11.123991 7.440651 7.732209 13.647676 14.399482 12.911676 13.235279 14.558483 13.808307 3.886540 4.330044 2.431943 2.597794 2.476760 2.514912 0.000000 6.383446 8.586689 5.282241 4.846972 4.923152 9.138985 9.559893 8.078342 9.794289 9.160761 10.056787 7.703176 11.203602 6.246061 11.814437 12.156602 3.069083 2.848474 2.773733 2.160446 2.160453 1.095802 4.427468 4.170741 10.157087 7.398175 10.779292 10.022725 9.292427 10.221944 8.687536 8.820616 9.562742 6.756645 6.884108 12.049341 12.804044 11.266436 11.904583 13.128930 12.387560 2.746055 3.821058 3.062377 2.426803 2.515706 3.060962 1.760837 0.000000 C19H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0989,-.3718,-.5338;1.713,-.9571,-1.9939;-2.1902,2.0597,-1.3656;-2.7041,-2.3383,-.2172;-2.1604,-.2416,-1.0552;3.301,-1.4944,.7092;3.7862,-.2244,.0557;2.2819,-.4232,.286;3.4073,-2.7863,-.0768;3.4616,-1.6918,2.2048;4.4901,.8526,.7869;1.3908,-.6178,-.867;5.5319,1.5757,.3449;-.8761,-.5345,-1.5991;6.147,2.6488,1.2071;6.1888,1.4133,-1.0009;-3.9494,.9079,-.1269;-4.0981,-.3821,.2136;-4.8965,2.0017,.2285;-5.225,-.9303,1.019;-6.222,1.3975,.7288;-5.9874,.2247,1.6953;-2.6932,1.0504,-.9126;-2.9513,-1.1544,-.3377;4.069,-.3591,-.9819;1.8341,.1272,1.1038;4.3714,-3.2595,.1346;3.3364,-2.6271,-1.1525;2.6184,-3.4844,.2216;4.467,-2.0646,2.4262;2.7419,-2.4342,2.5629;3.3074,-.7725,2.7711;4.1125,1.0703,1.7826;-.8546,-1.5616,-1.9571;-.6512,.1598,-2.406;6.1045,3.6214,.7023;7.208,2.439,1.3881;5.6442,2.74,2.1727;5.7439,.6308,-1.6156;7.2527,1.1809,-.8741;6.1421,2.355,-1.5603;-4.4381,2.6281,1.0038;-5.0571,2.6533,-.6357;-5.8901,-1.4985,.3568;-4.8453,-1.6434,1.7568;-6.8173,2.174,1.2148;-6.7973,1.0411,-.1331;-6.9411,-.1431,2.081;-5.4064,.5789,2.5542; 0.4584360 0.0898476 0.0849864 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= 678 RedAO= T EigKep= 2.02D-06 NBF= 678 NBsUse= 677 1.00D-06 EigRej= 9.50D-07 NBFU= 677 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= 680 680 680 680 680 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.10574909051 -1095.10574909 1 1.090393796590e+03 -6.585842947164e+03 2.383544007660e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414578430 LenY= 1414084924 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 3.0716 403.64 0.0000 0.000 89 90 0.70589 -1094.99286888 2 Singlet-A 3.7359 331.87 0.0194 0.000 86 90 0.11003 88 90 0.68073 3 Singlet-A 3.8144 325.05 0.0009 0.000 86 90 0.68674 88 90 -0.10288 4 Singlet-A 4.4304 279.85 0.0002 0.000 78 90 0.12507 83 90 0.21721 84 90 0.49508 87 90 -0.40941 5 Singlet-A 4.4540 278.37 0.0079 0.000 83 90 0.20330 84 90 0.33906 87 90 0.56321 6 Singlet-A 4.8173 257.37 0.0226 0.000 85 90 0.69409 7 Singlet-A 4.9634 249.80 0.1507 0.000 89 91 0.69776 8 Singlet-A 5.3569 231.45 0.0005 0.000 77 90 0.14459 80 90 0.11361 81 90 0.67405 9 Singlet-A 5.4029 229.48 0.0699 0.000 78 90 0.51176 79 90 -0.16666 80 90 0.12352 82 90 0.15136 83 90 -0.38450 10 Singlet-A 5.4702 226.66 0.1117 0.000 78 90 0.21707 79 90 -0.41670 83 90 0.43705 84 90 -0.23902 PT33546.600S Wed Oct 9 22:06:55 2024 -19.17983 -19.14240 -19.14234 -19.12302 -14.37474 -10.31571 -10.31270 -10.31269 -10.27470 -10.20614 -10.20533 -10.19914 -10.18806 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1.41732 1.42391 1.44218 1.44811 1.45276 1.46481 1.46870 1.47211 1.47545 1.48203 1.49977 1.50437 1.50860 1.51495 1.52166 1.52408 1.53021 1.55755 1.55813 1.56418 1.57038 1.57367 1.57788 1.58613 1.58845 1.59532 1.59742 1.60309 1.60657 1.61761 1.62063 1.63169 1.63555 1.63864 1.64153 1.65071 1.65939 1.66331 1.66786 1.67710 1.67916 1.68597 1.69321 1.69655 1.70445 1.71526 1.71918 1.72102 1.72530 1.72779 1.73316 1.74304 1.74866 1.75544 1.76099 1.76344 1.77488 1.78072 1.78858 1.79117 1.80184 1.81122 1.81995 1.82842 1.83366 1.83734 1.85024 1.85250 1.86739 1.88166 1.88824 1.89190 1.90094 1.90980 1.91535 1.92756 1.93505 1.95453 1.95563 1.96935 1.97482 1.98680 1.99183 2.00364 2.00551 2.02179 2.03973 2.04049 2.04764 2.05460 2.05890 2.08730 2.09384 2.10059 2.10982 2.12310 2.13943 2.14496 2.16588 2.17465 2.18102 2.18535 2.18921 2.21483 2.21742 2.22687 2.23199 2.24477 2.25676 2.26200 2.28119 2.28825 2.29233 2.30991 2.32571 2.33449 2.34530 2.34899 2.36703 2.38901 2.40789 2.41899 2.42561 2.43984 2.45108 2.45664 2.46466 2.47046 2.48612 2.50469 2.50880 2.51403 2.51489 2.52012 2.52187 2.53300 2.54161 2.55010 2.55076 2.55194 2.55796 2.56057 2.56833 2.57861 2.59474 2.59950 2.60277 2.61785 2.61903 2.63453 2.63773 2.65174 2.66342 2.66805 2.68477 2.69060 2.70447 2.71495 2.72380 2.72901 2.74041 2.74493 2.75729 2.76664 2.76963 2.77079 2.77862 2.78478 2.79021 2.80839 2.81827 2.82393 2.82865 2.83549 2.85249 2.86225 2.86817 2.86903 2.87880 2.88335 2.88932 2.89539 2.90599 2.91202 2.92243 2.93694 2.93988 2.94235 2.95097 2.96875 2.97262 2.99053 3.00479 3.03600 3.04761 3.06379 3.06978 3.08303 3.08840 3.09802 3.10693 3.11291 3.13026 3.16286 3.18167 3.18714 3.20677 3.21337 3.22360 3.24316 3.24998 3.30171 3.30839 3.33496 3.34547 3.35785 3.35942 3.40557 3.41238 3.45303 3.46597 3.48383 3.52644 3.55948 3.58010 3.61201 3.65182 3.66144 3.69965 3.71196 3.74675 3.76915 3.78276 3.78631 3.80219 3.83068 3.83484 3.83606 3.84006 3.84201 3.84566 3.85436 3.85872 3.86328 3.90257 3.91759 3.93407 4.01039 4.07910 4.14051 4.14873 4.16240 4.19064 4.23787 4.26618 4.28117 4.31058 4.31387 4.40508 4.48699 4.56531 4.59498 4.95831 5.01447 5.04557 5.06079 5.06900 5.09667 5.23177 5.26223 5.27549 5.38833 5.64135 5.73968 5.78496 5.87852 23.65087 23.69647 23.80780 23.84123 23.84482 23.84822 23.85974 23.87598 23.89141 23.93530 23.94182 23.95137 23.95969 23.97697 23.99628 23.99796 24.01651 24.19682 24.24876 35.54645 49.91528 49.99095 50.01581 50.05904 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.069560 -0.390492 -0.402653 -0.403609 0.224598 0.315063 0.485045 -0.244072 -0.582475 -0.594621 -0.176518 -0.001773 0.161997 -0.392569 -0.643341 -0.766978 0.674809 0.684547 -0.749038 -0.740482 -0.302950 -0.327702 -0.058224 -0.043111 0.168706 0.193902 0.162150 0.157852 0.158664 0.159838 0.162926 0.153495 0.139206 0.230826 0.234526 0.158248 0.160586 0.151004 0.152624 0.164609 0.163138 0.204345 0.193629 0.203984 0.194339 0.166087 0.171099 0.166767 0.171555 -0.00000 -3.4515 1.4508 4.3189 5.7158 -98.0959 -156.2051 -145.3176 -3.4156 0.0689 2.2475 35.1103 -22.9989 -12.1114 -3.4156 0.0689 2.2475 -154.5418 8.2386 6.5766 29.8129 51.0779 34.5053 -23.9688 -0.9890 16.0244 -18.5856 -12882.6349 -2212.9120 -1259.6578 16.3691 -210.3689 -66.2229 17.6492 31.6922 0.3056 -2711.7888 -2609.6892 -569.4433 3.0999 -30.6471 34.2817 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON17 APULGAR 2024-10-09T00:00:00.000 0 Electronic spectrum Tetramethrin_1R CONF169 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.1057491 RMSD=2.191e-09 PG=C01 [X(C19H25N1O4)] 0 0.2222247795 0.6098313456 0.057789794 0 1.8617021637 2.0449165514 0.6344076697 0 -2.3694342739 -0.0229987004 2.231981238 0 -2.3072679533 1.6618076622 -2.0203951233 0 -2.0474606767 1.0769514644 0.2121058611 0 3.5669889147 0.0920099413 -1.2082149314 0 3.8756135614 -0.1529228367 0.2478210979 0 2.4134158673 -0.1403854887 -0.218140337 0 3.8141350199 1.4798241641 -1.765737435 0 3.7858946244 -1.0082175367 -2.2295678089 0 4.4575968639 -1.4143635181 0.7580909124 0 1.5264677381 0.9532035759 0.2046033512 0 5.3910845067 -1.5389010507 1.7154792291 0 -0.7498575921 1.6184371281 0.4447738567 0 5.888572129 -2.8989267512 2.1352387648 0 6.0312750021 -0.3926163684 2.4538549106 0 -3.9428280734 -0.2508441164 0.3803384525 0 -3.9224756315 0.2403624614 -0.8688786596 0 -5.009517333 -1.1289947281 0.9376656183 0 -4.9535655134 -0.0266085812 -1.9103812335 0 -6.2378425136 -1.1059135955 0.008627614 0 -5.8371269146 -1.2098725248 -1.4723960987 0 -2.7327657157 0.2316310376 1.1005167416 0 -2.7020567104 1.0769417522 -1.0308789048 0 4.1484585429 0.7485805216 0.7841052262 0 1.9201800321 -1.0997441145 -0.3112279388 0 4.8341172834 1.5348712406 -2.1590598487 0 3.6988437923 2.2586131853 -1.0122554385 0 3.1250514285 1.6919703904 -2.5896678942 0 4.8346522972 -1.0225617971 -2.5437395007 0 3.1723365171 -0.8221060239 -3.1162960763 0 3.5322781164 -1.997208743 -1.8458965542 0 4.0793855017 -2.3256551273 0.3021236834 0 -0.6096501572 2.5097432807 -0.1629976134 0 -0.6317616602 1.8496896835 1.5013704459 0 5.7139799969 -3.0604633382 3.2057702452 0 6.971346609 -2.979393261 1.9815327063 0 5.401160848 -3.7047215393 1.5816378235 0 5.6724902231 0.5875902698 2.1399447855 0 7.1184699423 -0.4161268193 2.3144185779 0 5.8551235323 -0.4916989122 3.5314374062 0 -4.6142138136 -2.1479014055 1.0335989702 0 -5.269911092 -0.8054023458 1.9498680592 0 -5.5584718794 0.8779546899 -2.0500688662 0 -4.4711409556 -0.2239245174 -2.8723935487 0 -6.9131783644 -1.9222220499 0.2751680912 0 -6.7845735115 -0.1694379825 0.1662340465 0 -6.7285546142 -1.2533629694 -2.1024113415 0 -5.2844757902 -2.1429909873 -1.6293957188 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25NO4)] 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 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2222,.6098,.0578;1.8617,2.0449,.6344;-2.3694,-.023,2.232;-2.3073,1.6618,-2.0204;-2.0475,1.077,.2121;3.567,.092,-1.2082;3.8756,-.1529,.2478;2.4134,-.1404,-.2181;3.8141,1.4798,-1.7657;3.7859,-1.0082,-2.2296;4.4576,-1.4144,.7581;1.5265,.9532,.2046;5.3911,-1.5389,1.7155;-.7499,1.6184,.4448;5.8886,-2.8989,2.1352;6.0313,-.3926,2.4539;-3.9428,-.2508,.3803;-3.9225,.2404,-.8689;-5.0095,-1.129,.9377;-4.9536,-.0266,-1.9104;-6.2378,-1.1059,.0086;-5.8371,-1.2099,-1.4724;-2.7328,.2316,1.1005;-2.7021,1.0769,-1.0309;4.1485,.7486,.7841;1.9202,-1.0997,-.3112;4.8341,1.5349,-2.1591;3.6988,2.2586,-1.0123;3.1251,1.692,-2.5897;4.8347,-1.0226,-2.5437;3.1723,-.8221,-3.1163;3.5323,-1.9972,-1.8459;4.0794,-2.3257,.3021;-.6097,2.5097,-.163;-.6318,1.8497,1.5014;5.714,-3.0605,3.2058;6.9713,-2.9794,1.9815;5.4012,-3.7047,1.5816;5.6725,.5876,2.1399;7.1185,-.4161,2.3144;5.8551,-.4917,3.5314;-4.6142,-2.1479,1.0336;-5.2699,-.8054,1.9499;-5.5585,.878,-2.0501;-4.4711,-.2239,-2.8724;-6.9132,-1.9222,.2752;-6.7846,-.1694,.1662;-6.7286,-1.2534,-2.1024;-5.2845,-2.143,-1.6294; 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 Tetramethrin_1R CONF169 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1305 A 1161 A 1161 1667 1305 89 89 2016.8313585472 49 49 49 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 -0.0478978927 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.253851 0.000000 3.441552 4.973030 0.000000 3.438581 4.957324 4.574401 0.000000 2.322388 4.049302 2.322381 2.322416 0.000000 3.613634 3.180740 6.862164 6.134394 5.874476 0.000000 3.736998 3.005958 6.553960 6.831257 6.049519 1.508404 0.000000 2.332441 2.409724 5.375177 5.364781 4.643968 1.537851 1.534698 0.000000 4.121160 3.145158 7.515102 6.129400 6.199393 1.515896 2.593079 2.642376 0.000000 4.533192 4.607223 7.665778 6.655781 6.658659 1.517097 2.622410 2.585086 2.531065 0.000000 4.746174 4.326729 7.121559 7.933865 6.987168 2.632243 1.479970 2.598985 3.893594 3.089052 0.000000 1.356653 1.220226 4.499032 4.488905 3.576078 2.627059 2.596896 1.470145 3.064799 3.857120 3.808312 0.000000 5.837987 5.144804 7.924038 9.135969 8.027127 3.812503 2.524204 3.815919 4.870148 4.292046 1.342945 4.840309 0.000000 1.453267 2.652940 2.917439 2.916242 1.425172 4.868009 4.956964 3.679567 5.073027 5.884256 6.034371 2.383668 7.021015 0.000000 6.981022 6.550554 8.744998 10.258722 9.082217 5.051152 3.892928 5.022415 6.220479 5.200728 2.479547 6.131412 1.507767 8.205669 0.000000 6.363261 5.161133 8.411763 9.683536 8.511818 4.440532 3.093689 4.504674 5.121201 5.230215 2.529040 5.211876 1.506324 7.352857 2.530508 0.000000 4.265263 6.247211 2.440505 3.478048 2.320293 7.683645 7.820178 6.385312 8.232334 8.192581 8.489029 5.603018 9.516492 3.700463 10.331914 10.188341 0.000000 4.263070 6.242836 3.478021 2.440367 2.320364 7.498616 7.887451 6.380592 7.886429 7.926500 8.695445 5.599240 9.827873 3.700038 10.730169 10.512772 1.342476 0.000000 5.582905 7.574915 3.141420 4.882710 3.763830 8.924803 8.965163 7.577148 9.590160 9.349076 9.473116 6.898698 10.437698 5.092742 11.105638 11.168714 1.489828 2.514041 0.000000 5.573828 7.564062 4.882306 3.140978 3.764072 8.550261 9.090005 7.559698 8.897350 8.800205 9.880111 6.886510 11.065517 5.091571 11.923473 11.825703 2.513816 1.489680 3.054465 0.000000 6.684210 8.713321 4.591360 5.217914 4.729229 9.952409 10.161073 8.707924 10.529799 10.271045 10.726102 8.035103 11.761495 6.142499 12.441355 12.530729 2.477177 2.818404 1.540269 2.548894 0.000000 6.509112 8.619991 5.211139 4.583313 4.735893 9.497478 9.920364 8.413585 10.023341 9.654870 10.535570 7.855810 11.676624 6.128229 12.383859 12.527662 2.817930 2.476551 2.549486 1.540333 1.537794 0.000000 3.156309 4.961290 1.215343 3.459269 1.404807 6.710935 6.674253 5.325452 7.255020 7.424259 7.384299 4.411847 8.337260 2.507021 9.230304 8.889860 1.488519 2.300870 2.657333 3.750219 3.907277 4.281924 0.000000 3.155125 4.953590 3.459301 1.215347 1.404816 6.348423 6.812737 5.320760 6.569862 6.919412 7.788944 4.407056 8.937788 2.506362 9.981520 9.517040 2.300883 1.488466 3.750426 2.657186 4.283365 3.905525 2.293107 0.000000 3.995259 2.632898 6.721206 7.097578 6.230925 2.176817 1.083860 2.192061 2.673609 3.507138 2.185079 2.693052 2.764805 4.986512 4.261205 2.763221 8.162769 8.254127 9.349727 9.524076 10.579025 10.423016 6.907865 7.094473 0.000000 2.437596 3.284286 5.101773 5.330923 4.555662 2.221901 2.243374 1.082735 3.515229 2.677554 2.771446 2.153064 4.043214 3.884475 4.997038 5.004679 5.964374 6.020256 7.041399 7.138437 8.164293 7.844504 5.041377 5.159548 3.095365 0.000000 5.199969 4.110822 8.579007 7.143859 7.293026 2.142795 3.091998 3.526110 1.094576 2.751553 4.165276 4.106798 4.976981 6.161794 6.261904 5.140757 9.309785 8.945291 10.657534 9.914575 11.587101 11.039954 8.341522 7.633899 3.122595 4.341280 0.000000 3.993790 2.476339 7.249471 6.119306 5.992946 2.179439 2.726636 2.835161 1.089743 3.487350 4.147359 2.811416 4.972457 4.724797 6.426651 4.948048 8.162833 7.885328 9.545346 8.994057 10.540397 10.157601 7.066687 6.509088 2.389407 3.864408 1.768561 0.000000 4.075102 3.480702 7.508581 5.462149 5.914648 2.159536 3.466745 3.080275 1.094853 2.803106 4.757360 3.302908 5.840182 4.922211 7.144097 6.182941 7.908880 7.398373 9.304361 8.287279 10.111532 9.486286 7.075597 6.063272 3.649615 3.799562 1.769466 1.771596 0.000000 5.541403 5.324329 8.700891 7.647663 7.704941 2.152409 3.077148 3.471172 2.812237 1.094898 3.346306 4.732982 4.326334 6.862422 5.150178 5.177324 9.283854 9.004856 10.442183 9.859121 11.363172 10.727056 8.492315 7.968604 3.831756 3.672086 2.586202 3.794946 3.208353 0.000000 4.563817 4.899526 7.742988 6.115300 6.475412 2.152239 3.501384 3.072460 2.744958 1.094248 4.124747 4.109621 5.364950 5.832759 6.266557 6.275713 7.948482 7.517718 9.136275 8.253322 9.919534 9.166417 7.332265 6.516429 4.316596 3.084378 3.038611 3.767629 2.569076 1.769547 0.000000 4.623541 5.028072 7.440215 6.893413 6.694723 2.184646 2.811214 2.710947 3.489359 1.090701 2.824301 4.114943 4.043341 6.054482 4.713243 5.225664 7.992692 7.844402 9.025757 8.711886 9.984434 9.409843 7.273228 6.998685 3.851746 2.399898 3.777360 4.339899 3.785376 1.770056 1.767580 0.000000 4.853295 4.912273 7.114341 7.879295 7.008857 2.896339 2.182942 2.796700 4.339134 2.869014 1.086923 4.156659 2.082573 6.236810 2.638581 3.489478 8.286547 8.484425 9.189345 9.579927 10.393224 10.135636 7.320010 7.703410 3.112556 2.557582 4.640119 4.784132 5.041282 3.219847 3.843045 2.240802 0.000000 2.085768 2.638087 3.904811 2.655339 2.064193 4.937836 5.232223 4.020591 4.816574 5.997297 6.474875 2.668510 7.478570 1.087875 8.761421 7.705420 4.361895 4.077152 5.814697 5.325038 6.691710 6.548021 3.360637 2.680355 5.161230 4.410262 5.879562 4.398571 4.528297 6.912709 5.841799 6.348255 6.751627 0.000000 2.085777 2.647093 2.657115 3.904543 2.064832 5.297244 5.089035 4.023708 5.529629 6.450056 6.091640 2.672685 6.913976 1.088035 8.091100 7.094450 4.078249 4.363120 5.324948 5.817090 6.510915 6.730530 2.681980 3.360885 4.957561 4.300823 6.585871 5.023911 5.556538 7.382034 6.552290 6.583468 6.408323 1.790609 0.000000 7.317118 6.893247 8.689997 10.674880 9.290866 5.833603 4.536832 5.580658 6.995678 6.121448 3.206131 6.530833 2.154154 8.443720 1.096638 2.789885 10.446577 10.970847 11.129612 12.213755 12.525496 12.599127 9.306852 10.290626 4.777461 5.532324 7.118473 7.081320 7.929393 6.163045 7.172079 5.604433 3.412185 9.075467 8.202623 0.000000 7.882510 7.291564 9.800672 11.119751 10.046078 5.585486 4.536326 5.802866 6.625303 5.636134 3.203914 6.947626 2.154769 9.116944 1.096586 2.792532 11.363451 11.711833 12.167774 12.886794 13.486473 13.383491 10.259467 10.913442 4.827040 5.856972 6.487745 6.863582 7.583634 5.373336 6.713734 5.238425 3.407525 9.602143 9.019859 1.756787 0.000000 6.910778 6.817870 8.623235 10.059530 8.956672 5.055950 4.089210 4.987014 6.372055 4.940193 2.610418 6.213352 2.169975 8.213617 1.092405 3.482506 10.034068 10.416281 10.743895 11.530094 12.028905 11.910101 9.049150 9.764819 4.694382 4.741949 6.462793 6.722167 7.190601 4.953146 5.945394 4.261023 2.299146 8.820044 8.200859 1.775030 1.775247 0.000000 5.834489 4.348856 8.065596 9.063052 7.972056 3.986089 2.712426 4.088041 4.416324 5.019809 2.719063 4.590068 2.186624 6.721815 3.493210 1.089987 9.810888 10.061658 10.885652 11.388391 12.217467 12.196359 8.476759 8.968089 2.046189 4.789068 4.481256 4.077250 5.484372 5.023093 5.988830 5.210434 3.795072 6.961573 6.460980 3.800789 3.799407 4.336965 0.000000 7.328244 6.042580 9.496403 10.580782 9.521727 5.027939 3.854377 5.350460 5.582198 5.666078 3.240197 6.131629 2.145509 8.339400 2.776518 1.096352 11.230329 11.509424 12.226680 12.795886 13.571424 13.521002 9.946858 10.481556 3.538272 5.863751 5.388568 5.469446 6.666448 5.402341 6.725284 5.715664 4.114810 8.626827 8.115483 3.124038 2.588975 3.781663 1.768826 0.000000 6.708886 5.547487 8.339761 10.103716 8.713751 5.295336 3.849073 5.101775 6.009376 6.143100 3.239729 5.647374 2.147014 7.589858 2.783026 1.096372 10.295013 10.747099 11.188128 12.110221 12.610602 12.738243 8.954576 9.823477 3.463933 5.533496 6.126271 5.732269 7.049088 6.183118 7.176272 6.047966 4.116444 8.028126 7.189086 2.593170 3.136364 3.785672 1.770444 1.755816 0.000000 5.652294 7.725061 3.315172 5.400256 4.202707 8.773540 8.756401 7.415157 9.593422 9.083444 9.105588 6.929073 10.046981 5.428192 10.587075 10.882306 2.115735 3.130771 1.097105 3.644456 2.184600 2.942011 3.034221 4.279956 9.232350 6.753184 10.631408 9.628594 9.368506 10.165865 8.922428 8.641732 8.726129 6.257957 5.662108 10.593521 11.653976 10.150456 10.701551 11.928764 10.889868 0.000000 5.978830 7.791961 3.017368 5.534200 4.116705 9.427069 9.325412 8.010994 10.077097 9.975792 9.819143 7.233907 10.688769 5.345203 11.354689 11.319947 2.128875 3.294623 1.094107 3.950711 2.189889 3.492452 2.869485 4.361416 9.616629 7.542984 11.155786 9.929800 9.865072 11.060826 9.845702 9.659543 9.614342 6.096919 5.363124 11.283105 12.432845 11.064060 11.032348 12.399856 11.241271 1.752653 0.000000 6.158848 7.976666 5.414576 3.344493 4.181415 9.197851 9.764475 8.242813 9.396215 9.534519 10.651860 7.435427 11.828496 5.467662 12.759955 12.498876 3.129117 2.116180 3.640845 1.097114 2.938624 2.184119 4.281184 3.039318 10.113050 7.928751 10.413901 9.417068 8.738270 10.576989 8.958463 9.536770 10.425172 5.542076 6.150566 13.046193 13.716023 12.421907 11.990623 13.469530 12.778862 4.422266 4.349305 0.000000 5.595427 7.586185 5.523783 2.994033 4.132873 8.214672 8.911178 7.378968 8.530724 8.319073 9.711844 6.842869 10.956333 5.314682 11.813368 11.777017 3.295467 2.128537 3.952917 1.094137 3.492767 2.190435 4.360447 2.865849 9.413461 6.940865 9.496844 8.739094 7.839179 9.345781 7.670727 8.261534 9.359826 5.452053 6.178230 12.195356 12.731211 11.376145 11.343516 12.698781 12.153703 4.356482 4.922434 1.752896 0.000000 7.574465 9.636689 5.299224 6.271307 5.716137 10.774575 10.932941 9.508084 11.437415 11.026299 11.392351 8.916315 12.394205 7.109962 12.972996 13.215341 3.409919 3.863925 2.166111 3.494289 1.092466 2.172397 4.774530 5.332381 11.390874 8.890925 12.485028 11.478321 11.046978 12.114749 10.697191 10.658898 10.999998 7.718081 7.428801 13.012653 14.028875 12.511080 12.968254 14.258823 13.254404 2.431334 2.598506 3.883677 4.330693 0.000000 7.050833 8.937597 4.876701 5.308585 4.898554 10.445684 10.660512 9.206063 10.898862 10.870980 11.326364 8.386609 12.349989 6.300149 13.112426 13.020330 2.850962 3.070993 2.160250 2.772241 1.095783 2.159923 4.177426 4.433225 10.988890 8.767336 11.971033 10.825263 10.452775 11.961529 10.504334 10.668966 11.076703 6.739146 6.611850 13.183727 14.156853 12.766899 12.635152 14.070187 13.083974 3.062205 2.424872 2.740868 3.819450 1.760868 0.000000 7.513408 9.600070 6.269185 5.296482 5.718391 10.421508 10.917094 9.400256 10.896420 10.518075 11.547224 8.850799 12.709975 7.104942 13.411094 13.576218 3.863853 3.409824 3.494657 2.166192 2.172332 1.092453 5.332006 4.774012 11.430187 8.833603 11.894236 11.056810 10.295920 11.573927 9.962007 10.290957 11.123991 7.440651 7.732209 13.647676 14.399482 12.911676 13.235279 14.558483 13.808307 3.886540 4.330044 2.431943 2.597794 2.476760 2.514912 0.000000 6.383446 8.586689 5.282241 4.846972 4.923152 9.138985 9.559893 8.078342 9.794289 9.160761 10.056787 7.703176 11.203602 6.246061 11.814437 12.156602 3.069083 2.848474 2.773733 2.160446 2.160453 1.095802 4.427468 4.170741 10.157087 7.398175 10.779292 10.022725 9.292427 10.221944 8.687536 8.820616 9.562742 6.756645 6.884108 12.049341 12.804044 11.266436 11.904583 13.128930 12.387560 2.746055 3.821058 3.062377 2.426803 2.515706 3.060962 1.760837 0.000000 C19H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;1;2;3;4;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/rA:49nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0989,-.3718,-.5338;1.713,-.9571,-1.9939;-2.1902,2.0597,-1.3656;-2.7041,-2.3383,-.2172;-2.1604,-.2416,-1.0552;3.301,-1.4944,.7092;3.7862,-.2244,.0557;2.2819,-.4232,.286;3.4073,-2.7863,-.0768;3.4616,-1.6918,2.2048;4.4901,.8526,.7869;1.3908,-.6178,-.867;5.5319,1.5757,.3449;-.8761,-.5345,-1.5991;6.147,2.6488,1.2071;6.1888,1.4133,-1.0009;-3.9494,.9079,-.1269;-4.0981,-.3821,.2136;-4.8965,2.0017,.2285;-5.225,-.9303,1.019;-6.222,1.3975,.7288;-5.9874,.2247,1.6953;-2.6932,1.0504,-.9126;-2.9513,-1.1544,-.3377;4.069,-.3591,-.9819;1.8341,.1272,1.1038;4.3714,-3.2595,.1346;3.3364,-2.6271,-1.1525;2.6184,-3.4844,.2216;4.467,-2.0646,2.4262;2.7419,-2.4342,2.5629;3.3074,-.7725,2.7711;4.1125,1.0703,1.7826;-.8546,-1.5616,-1.9571;-.6512,.1598,-2.406;6.1045,3.6214,.7023;7.208,2.439,1.3881;5.6442,2.74,2.1727;5.7439,.6308,-1.6156;7.2527,1.1809,-.8741;6.1421,2.355,-1.5603;-4.4381,2.6281,1.0038;-5.0571,2.6533,-.6357;-5.8901,-1.4985,.3568;-4.8453,-1.6434,1.7568;-6.8173,2.174,1.2148;-6.7973,1.0411,-.1331;-6.9411,-.1431,2.081;-5.4064,.5789,2.5542; 0.4584360 0.0898476 0.0849864 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= 1161 RedAO= T EigKep= 1.18D-06 NBF= 1161 NBsUse= 1160 1.00D-06 EigRej= 5.19D-07 NBFU= 1160 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= 1225 1225 1225 1225 1225 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1095.11202882690 -1095.17730270103 -0.065273874135 -1095.17734562373 -0.000042922698 -1095.17755249893 -0.000206875201 -1095.17759581273 -0.000043313800 -1095.17759901654 -0.000003203812 -1095.17759923122 -0.000000214677 -1095.17759925776 -0.000000026539 -1095.17759925918 -0.000000001422 -1095.17759925932 -0.000000000140 -1095.17759925941 -0.000000000094 -1095.17759925939 0.000000000026 -1095.17759926 12 1.090095188170e+03 -6.585914983730e+03 2.383842802476e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412148966 LenY= 1410444636 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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3.23734 3.24452 3.24895 3.25218 3.25964 3.26383 3.27201 3.27492 3.28272 3.28891 3.29782 3.30043 3.30578 3.31199 3.31492 3.32013 3.33240 3.34350 3.34639 3.34782 3.36195 3.36526 3.37159 3.37839 3.38812 3.39164 3.39781 3.40729 3.41434 3.42362 3.42885 3.43747 3.44591 3.45167 3.46930 3.47265 3.47967 3.49843 3.50077 3.51496 3.52040 3.53007 3.53476 3.53556 3.54121 3.55014 3.55170 3.57232 3.58714 3.59337 3.60244 3.60995 3.61393 3.62800 3.63761 3.64714 3.65271 3.65618 3.66326 3.66745 3.67223 3.68444 3.69506 3.70338 3.70781 3.71429 3.72737 3.73643 3.73949 3.75203 3.75737 3.76156 3.77000 3.78048 3.79720 3.79940 3.80704 3.81467 3.81992 3.83713 3.85617 3.86497 3.88115 3.89052 3.89454 3.90048 3.90515 3.90828 3.91297 3.92726 3.93643 3.94631 3.95177 3.95826 3.97323 3.97923 3.98499 4.00242 4.02294 4.02777 4.04130 4.05039 4.05234 4.06217 4.06667 4.07796 4.08334 4.08775 4.09135 4.10552 4.11621 4.12704 4.15156 4.16180 4.17251 4.18512 4.19078 4.20694 4.21807 4.23222 4.24063 4.25387 4.25754 4.26458 4.29042 4.30627 4.31332 4.32804 4.33686 4.34159 4.34741 4.35392 4.36336 4.36390 4.36795 4.37334 4.37839 4.37922 4.38380 4.39378 4.40239 4.40453 4.40759 4.41520 4.41731 4.42606 4.43611 4.44827 4.45073 4.45682 4.46170 4.46724 4.48714 4.49022 4.49542 4.50503 4.50665 4.51810 4.52993 4.54113 4.54959 4.55476 4.56814 4.57029 4.57648 4.58215 4.59896 4.60003 4.61130 4.61806 4.62622 4.63367 4.64785 4.64965 4.65792 4.66963 4.68370 4.69166 4.69773 4.70134 4.71158 4.72081 4.72449 4.73409 4.73894 4.74649 4.76185 4.77450 4.77639 4.78974 4.79359 4.79869 4.80819 4.81562 4.82603 4.86297 4.87344 4.88970 4.89627 4.90089 4.91484 4.93247 4.95032 4.98680 5.00966 5.06792 5.07861 5.08700 5.10003 5.10565 5.11227 5.11603 5.12260 5.14546 5.17389 5.18614 5.20752 5.23367 5.27936 5.28189 5.29686 5.31930 5.32105 5.35192 5.37597 5.41990 5.43097 5.46388 5.47731 5.48402 5.52358 5.53863 5.54252 5.55091 5.56170 5.57385 5.57613 5.58759 5.59748 5.60454 5.62356 5.64210 5.65840 5.68061 5.69520 5.69934 5.72488 5.74976 5.75870 5.76849 5.77714 5.78023 5.79793 5.80169 5.80982 5.81361 5.81919 5.82687 5.82755 5.84828 5.85973 5.87845 5.88500 5.88688 5.90102 5.91565 5.93024 5.95858 6.00400 6.02568 6.04900 6.12747 6.19537 6.21145 6.31278 6.31899 6.32750 6.43426 6.57430 6.72624 6.79301 6.83452 6.92528 6.95889 7.06681 7.13955 7.14191 7.17516 7.19232 7.19288 7.19955 7.22554 7.23499 7.23985 7.27445 7.29181 7.29258 7.30249 7.30898 7.32454 7.34724 7.36713 7.36796 7.37416 7.38732 7.39655 7.40032 7.41025 7.43389 7.43766 7.44458 7.46168 7.46362 7.48255 7.50296 7.52515 7.53071 7.54427 7.55935 7.56914 7.58139 7.60951 7.64638 7.66001 7.66755 7.67419 7.69576 7.71562 7.71744 7.73717 7.73936 7.75290 7.77383 7.78037 7.81548 7.82771 7.83908 7.85572 7.89208 7.91351 7.94061 7.95789 7.96511 7.99527 8.00206 8.02293 8.04778 8.05154 8.06461 8.07888 8.09031 8.10264 8.11289 8.11372 8.11638 8.13323 8.14925 8.16402 8.17722 8.21342 8.23240 8.27714 8.32920 8.34771 8.35866 8.42809 8.45397 8.47008 8.51651 8.53407 8.61075 8.61192 8.62533 8.66270 8.70056 8.72837 8.75510 8.82849 9.03751 9.11574 10.54027 10.64064 10.86781 11.33759 11.53085 14.37464 14.37508 14.41109 14.42671 14.42853 14.44215 14.46270 14.48238 14.56636 14.65954 14.66412 14.67829 14.79518 14.82636 14.83688 14.97459 15.04104 15.06052 15.07628 15.24102 24.22246 24.25867 24.33651 24.44104 24.44969 24.45567 24.46341 24.48054 24.53221 24.55503 24.59390 24.63460 24.66313 24.76628 25.11240 25.13458 25.17993 25.72620 25.73471 36.13827 50.23640 50.43272 50.44664 50.47867 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.549107 -0.827924 -0.864740 -0.864347 -0.830686 0.349013 0.283422 -0.359110 -0.539653 -0.499123 -0.651826 0.764680 0.455656 0.330284 -0.583855 -0.560986 0.052816 0.078527 0.114331 0.075919 -0.365516 -0.352516 0.641391 0.651643 0.146409 0.140127 0.149247 0.165726 0.152887 0.153629 0.151752 0.162621 0.152897 0.194937 0.192889 0.167554 0.169401 0.141875 0.161837 0.167380 0.165817 0.183041 0.157725 0.183094 0.156417 0.138951 0.178167 0.139512 0.177817 -0.00000 -3.4921 1.4643 4.3566 5.7723 -98.0943 -156.0337 -145.1589 -3.4881 0.0513 2.1530 35.0013 -22.9381 -12.0633 -3.4881 0.0513 2.1530 -156.1722 8.1800 5.9644 29.2768 50.1192 33.6694 -24.7960 -1.0195 15.6875 -18.8445 -12875.1469 -2211.5371 -1258.5179 10.2116 -205.0200 -64.8414 16.7080 30.4636 0.4574 -2713.9465 -2607.8242 -569.2678 2.1405 -30.9017 33.3496 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON17 APULGAR 2024-10-09T00:00:00.000 0 Single Point Tetramethrin_1R CONF169 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1095.1775993 RMSD=1.394e-09 Dipole=-1.3940992,-1.6477271,-0.706323 Quadrupole=25.9719226,-10.3002784,-15.6716442,-0.8718477,2.8569446,3.3872901 PG=C01 [X(C19H25N1O4)] 0 0.2222247795 0.6098313456 0.057789794 0 1.8617021637 2.0449165514 0.6344076697 0 -2.3694342739 -0.0229987004 2.231981238 0 -2.3072679533 1.6618076622 -2.0203951233 0 -2.0474606767 1.0769514644 0.2121058611 0 3.5669889147 0.0920099413 -1.2082149314 0 3.8756135614 -0.1529228367 0.2478210979 0 2.4134158673 -0.1403854887 -0.218140337 0 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