Gaussian 16 GINC-CIBELES2-300 APULGAR Optimization benalaxyl CONF28 water EM64L-G16RevC.01 11-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 87 87 666 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C20H23NO3)] C1[X(C20H23NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 302.2188999999998 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8735,1.4854,-1.169;1.7745,.9131,1.6398;3.9231,.8052,-.6135;.8235,-.5938,.2768;2.0844,-.7497,-.4468;-.2213,-1.525,.0019;-.9844,-1.3657,-1.164;-.446,-2.593,.878;.7769,.2833,1.3065;-.5646,.542,1.9604;3.0427,-1.7236,.2159;2.7374,.6002,-.7136;-1.977,-2.2985,-1.4371;-1.4565,-3.5021,.5681;-1.434,1.3505,1.0296;-.7685,-.2196,-2.1037;.3178,-2.7996,2.1544;-2.2136,-3.3619,-.5796;-2.6473,.8508,.5702;-1.0104,2.6031,.588;-3.4226,1.5842,-.3182;-1.7822,3.336,-.3007;-2.9905,2.8265,-.7595;2.3352,2.8166,-1.3828;1.8281,-1.1521,-1.432;-.3713,1.0937,2.8807;-1.0746,-.3793,2.2393;3.3633,-1.3826,1.1991;2.5664,-2.6972,.3238;3.9268,-1.8673,-.403;-2.5793,-2.1821,-2.3295;-1.6427,-4.3304,1.2411;.1187,-.3658,-2.724;-1.6175,-.1208,-2.7781;-.6451,.7237,-1.576;.7003,-3.8191,2.2092;1.1649,-2.1308,2.279;-.3354,-2.6621,3.0183;-2.9935,-4.0774,-.8057;-2.985,-.1244,.8996;-.0688,3.0107,.9367;-4.3634,1.1803,-.6691;-1.44,4.3071,-.6346;-3.5922,3.3973,-1.4548;3.0915,2.8596,-2.1664;2.737,3.2489,-.4666;1.4655,3.3876,-1.6951; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3993965/Gau-12318.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3993965/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/benalaxyl/wate #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 benalaxyl CONF28 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 24 24 24 12 24 9 12 5 6 9 11 12 25 7 8 13 16 14 17 10 15 26 27 28 29 30 18 31 18 32 19 20 33 34 35 36 37 38 39 21 40 22 41 23 42 23 43 44 45 46 47 1.3181 1.425 1.226 1.2074 1.4622 1.4262 1.3535 1.5185 1.5231 1.0947 1.4025 1.3995 1.3893 1.4977 1.3941 1.5018 1.5146 1.5087 1.0903 1.0893 1.0889 1.0893 1.0887 1.3864 1.0829 1.3821 1.0833 1.3903 1.3941 1.0924 1.0888 1.0878 1.0903 1.0865 1.0917 1.0822 1.3886 1.0833 1.3866 1.0837 1.3874 1.0823 1.3893 1.0824 1.0822 1.0898 1.0899 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 12 5 5 6 4 4 4 11 11 12 4 4 7 6 6 13 6 6 14 2 2 4 9 9 9 15 15 26 5 5 5 28 28 29 1 1 3 7 7 18 8 8 18 10 10 19 7 7 7 33 33 34 8 8 8 36 36 37 13 13 14 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 1 1 1 45 45 46 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 6 9 9 11 12 25 12 25 25 7 8 8 13 16 16 14 17 17 4 10 10 15 26 27 26 27 27 28 29 30 29 30 30 3 5 5 18 31 31 18 32 32 19 20 20 33 34 35 34 35 35 36 37 38 37 38 38 14 39 39 21 40 40 22 41 41 23 42 42 23 43 43 22 44 44 45 46 47 46 47 47 117.8329 117.8234 118.3769 122.9932 113.3686 111.2181 106.4159 111.9802 107.748 105.5782 118.9878 119.6843 121.311 118.4199 122.0071 119.5696 118.353 123.7344 117.8949 120.7797 121.0399 118.0097 109.6095 107.0852 112.3835 110.5913 109.96 107.1523 112.2727 109.9055 110.4272 108.6136 108.3992 107.0617 123.9333 112.0122 123.8435 121.0195 119.1591 119.818 121.0291 119.0191 119.9515 120.942 120.1213 118.9145 111.7767 110.2182 112.0602 107.0793 107.4212 108.0723 110.4759 114.1654 110.5451 107.2316 106.7324 107.3514 119.8658 120.0559 120.0773 120.5848 119.6763 119.7351 120.5838 120.0065 119.4094 120.169 119.7117 120.1186 120.1288 119.7326 120.1386 119.6172 120.229 120.1536 111.6929 111.3345 105.9507 109.4446 109.1562 109.1641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 12 12 12 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 12 12 12 25 25 25 4 4 11 11 25 25 4 4 8 8 4 4 7 7 6 6 16 16 6 6 6 13 13 13 6 6 17 17 6 6 6 14 14 14 2 2 2 4 4 4 9 9 26 26 27 27 7 7 31 31 8 8 32 32 10 10 20 20 10 10 19 19 15 15 40 40 15 15 41 41 19 19 42 42 20 20 43 43 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 12 12 24 24 24 5 5 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 8 8 8 8 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 10 10 10 10 10 10 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 3 5 45 46 47 11 12 25 11 12 25 7 8 7 8 2 10 2 10 28 29 30 28 29 30 28 29 30 1 3 1 3 1 3 13 16 13 16 14 17 14 17 18 31 18 31 33 34 35 33 34 35 18 32 18 32 36 37 38 36 37 38 15 26 27 15 26 27 19 20 19 20 19 20 14 39 14 39 13 39 13 39 21 40 21 40 22 41 22 41 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 44 -8.8921 176.2162 64.6006 -58.083 -176.649 -85.9424 146.819 32.3182 84.0873 -43.1512 -157.6521 -78.3504 100.1769 112.1139 -69.3588 -1.3336 173.9665 168.1474 -16.5525 -63.6767 57.3303 175.2248 63.1619 -175.8311 -57.9366 178.8367 -60.1563 57.7381 -45.8957 139.2073 -173.887 11.216 69.1259 -105.7712 178.4158 -2.256 -0.0867 179.2415 -178.7045 2.86 -0.2123 -178.6478 0.1347 179.4591 -179.2103 0.1141 76.6587 -164.3838 -43.9895 -104.0206 14.9369 135.3312 0.4748 -179.7288 179.0026 -1.2009 -129.3974 -8.4582 112.689 52.1604 173.0997 -65.7531 103.4919 -16.5142 -133.9173 -71.7954 168.1985 50.7954 119.3745 -58.897 -122.7845 58.944 -4.6451 177.0834 0.1215 179.7599 -179.1984 0.44 -0.4345 179.9272 179.771 0.1326 -178.0388 1.2549 0.2532 179.5469 177.9507 -1.8409 -0.3557 179.8527 0.1368 179.8141 -179.1565 0.5208 0.0685 -179.9975 179.8613 -0.2047 -0.4266 179.7689 179.8975 0.093 0.3245 -179.8709 -179.6092 0.1954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 690 A 666 A 1048 690 2224.2317435039 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 666 RedAO= T EigKep= 1.29D-06 NBF= 666 NBsUse= 663 1.00D-06 EigRej= 7.70D-07 NBFU= 663 Berny optimization. local minimum Step number 46 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00116 0.00401 0.00471 0.00544 0.00850 0.01071 0.01557 0.01634 0.01686 0.01788 0.02049 0.02066 0.02181 0.02217 0.02232 0.02235 0.02241 0.02247 0.02248 0.02261 0.02268 0.02296 0.02310 0.02358 0.02666 0.03005 0.03544 0.03952 0.04326 0.05021 0.05458 0.05637 0.05832 0.06108 0.06395 0.06590 0.07167 0.07281 0.07329 0.07398 0.07588 0.09666 0.10258 0.10664 0.10811 0.13438 0.14175 0.15419 0.15615 0.15824 0.15903 0.15941 0.15982 0.15994 0.16001 0.16003 0.16004 0.16029 0.16050 0.16076 0.16095 0.16120 0.16168 0.16414 0.16474 0.16860 0.20450 0.21730 0.22002 0.22039 0.22494 0.23336 0.23579 0.23669 0.24338 0.24455 0.25099 0.25286 0.25403 0.26300 0.27136 0.28019 0.29629 0.30267 0.30964 0.31515 0.32336 0.32396 0.32893 0.34245 0.34509 0.34624 0.34726 0.34745 0.34790 0.34827 0.34856 0.34944 0.34980 0.35018 0.35050 0.35201 0.35279 0.35582 0.35600 0.35612 0.35639 0.35707 0.35717 0.35723 0.35740 0.35862 0.38221 0.39261 0.40666 0.41864 0.42739 0.42908 0.43554 0.44802 0.47020 0.47043 0.47459 0.47569 0.47721 0.47882 0.48187 0.51323 0.54950 0.57014 0.64331 0.72029 0.89539 1.03679 -1.17040223e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 2.51722 2.73439 2.34304 2.29867 2.79562 2.72960 2.57062 2.88285 2.89218 2.06581 2.66304 2.65882 2.63904 2.84539 2.64660 2.85158 2.87563 2.86871 2.06144 2.05714 2.06133 2.06137 2.06179 2.63200 2.04950 2.62583 2.05006 2.64053 2.64664 2.06806 2.06166 2.05848 2.06396 2.05593 2.07003 2.04933 2.63629 2.04946 2.63314 2.05000 2.63551 2.04925 2.63871 2.04927 2.04898 2.06085 2.06106 2.05500 2.04467 2.04948 2.07149 2.15196 1.97489 1.94727 1.85073 1.95757 1.89586 1.82737 2.07709 2.08420 2.12167 2.06430 2.12819 2.09057 2.06205 2.15057 2.06974 2.10959 2.10498 2.06544 1.92434 1.85406 1.94788 1.93227 1.91799 1.88623 1.93913 1.91016 1.91802 1.90513 1.89998 1.89072 2.15932 1.95676 2.16410 2.11196 2.07629 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0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 2.51721 2.73439 2.34304 2.29868 2.79562 2.72960 2.57062 2.88286 2.89218 2.06581 2.66305 2.65881 2.63904 2.84539 2.64661 2.85158 2.87563 2.86871 2.06144 2.05714 2.06133 2.06137 2.06179 2.63200 2.04950 2.62583 2.05006 2.64053 2.64664 2.06806 2.06166 2.05849 2.06396 2.05593 2.07003 2.04933 2.63629 2.04946 2.63314 2.05000 2.63551 2.04925 2.63871 2.04927 2.04898 2.06085 2.06106 2.05500 2.04468 2.04948 2.07149 2.15196 1.97489 1.94728 1.85073 1.95756 1.89585 1.82737 2.07708 2.08421 2.12167 2.06430 2.12819 2.09057 2.06205 2.15058 2.06973 2.10959 2.10498 2.06544 1.92434 1.85405 1.94788 1.93227 1.91799 1.88623 1.93913 1.91015 1.91802 1.90513 1.89998 1.89072 2.15932 1.95678 2.16408 2.11196 2.07629 2.09486 2.11319 2.07478 2.09520 2.10598 2.10060 2.07596 1.94516 1.92378 1.94517 1.88102 1.86926 1.89715 1.92547 1.97575 1.92237 1.89000 1.87162 1.87498 2.09318 2.09483 2.09516 2.10477 2.08434 2.09387 2.10422 2.08800 2.09079 2.09684 2.08969 2.09659 2.09671 2.09005 2.09640 2.08784 2.09797 2.09737 1.92550 1.91824 1.83643 1.92415 1.92976 1.92812 -0.12051 3.10145 1.10622 -1.01917 -3.09523 -1.55270 2.50339 0.52371 1.44063 -0.78647 -2.76615 -1.35654 1.76297 1.94072 -1.22295 -0.04259 3.01390 2.94148 -0.28522 -1.07958 1.02553 3.09975 1.14213 -3.03595 -0.96172 -3.12974 -1.02463 1.04959 -0.75978 2.46244 -2.99618 0.22605 1.23443 -1.82653 3.11300 -0.04570 -0.00603 3.11846 -3.11557 0.07039 0.00336 -3.09386 0.00263 3.13085 -3.12224 0.00598 1.30761 -2.88777 -0.77965 -1.85133 0.23647 2.34459 0.00280 -3.14051 3.10211 -0.04119 -2.47590 -0.35494 1.74447 0.71025 2.83121 -1.35256 1.80515 -0.28929 -2.34124 -1.25156 2.93718 0.88523 2.12361 -0.97883 -2.11301 1.06774 -0.03067 -3.13310 0.00335 3.13956 -3.12473 0.01148 -0.00614 3.14083 3.13718 0.00097 -3.10140 0.01866 0.00158 3.12164 3.09765 -0.02367 -0.00545 -3.12677 0.00447 3.13432 -3.11547 0.01438 0.00329 -3.13159 3.12457 -0.01031 -0.00666 3.13259 -3.13646 0.00279 0.00281 -3.13644 3.13766 -0.00159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000361 0.000080 0.000238 0.000066 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.639056e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 24 24 24 12 24 9 12 5 6 9 11 12 25 7 8 13 16 14 17 10 15 26 27 28 29 30 18 31 18 32 19 20 33 34 35 36 37 38 39 21 40 22 41 23 42 23 43 44 45 46 47 1.3321 1.447 1.2399 1.2164 1.4794 1.4444 1.3603 1.5255 1.5305 1.0932 1.4092 1.407 1.3965 1.5057 1.4005 1.509 1.5217 1.5181 1.0909 1.0886 1.0908 1.0908 1.0911 1.3928 1.0845 1.3895 1.0848 1.3973 1.4005 1.0944 1.091 1.0893 1.0922 1.088 1.0954 1.0845 1.3951 1.0845 1.3934 1.0848 1.3947 1.0844 1.3963 1.0844 1.0843 1.0906 1.0907 1.0875 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 5 5 6 4 4 4 11 11 12 4 4 7 6 6 13 6 6 14 2 2 4 9 9 9 15 15 26 5 5 5 28 28 29 1 1 3 7 7 18 8 8 18 10 10 19 7 7 7 33 33 34 8 8 8 36 36 37 13 13 14 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 1 1 1 45 45 46 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 6 9 9 11 12 25 12 25 25 7 8 8 13 16 16 14 17 17 4 10 10 15 26 27 26 27 27 28 29 30 29 30 30 3 5 5 18 31 31 18 32 32 19 20 20 33 34 35 34 35 35 36 37 38 37 38 38 14 39 39 21 40 40 22 41 41 23 42 42 23 43 43 22 44 44 45 46 47 46 47 47 117.1511 117.4267 118.6877 123.2981 113.1528 111.5703 106.0391 112.1603 108.6249 104.7007 119.0086 119.416 121.563 118.2755 121.9363 119.7809 118.1465 123.2187 118.5874 120.8704 120.6066 118.3409 110.2565 106.2296 111.6054 110.711 109.8929 108.073 111.1037 109.4441 109.8942 109.1561 108.8606 108.3303 123.7201 112.1141 123.9937 121.0062 118.9628 120.0266 121.0771 118.8765 120.0463 120.6632 120.3556 118.9439 111.4488 110.2246 111.4506 107.7741 107.1012 108.6985 110.3215 113.2019 110.1435 108.2892 107.2364 107.4283 119.9304 120.025 120.0438 120.5947 119.4239 119.9699 120.5625 119.6341 119.7932 120.14 119.7307 120.1259 120.1329 119.7511 120.1149 119.6246 120.2048 120.1705 110.3226 109.907 105.2192 110.246 110.5672 110.4732 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 24 24 12 12 12 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 12 12 12 25 25 25 4 4 11 11 25 25 4 4 8 8 4 4 7 7 6 6 16 16 6 6 6 13 13 13 6 6 17 17 6 6 6 14 14 14 2 2 2 4 4 4 9 9 26 26 27 27 7 7 31 31 8 8 32 32 10 10 20 20 10 10 19 19 15 15 40 40 15 15 41 41 19 19 42 42 20 20 43 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 12 12 24 24 24 5 5 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 8 8 8 8 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 10 10 10 10 10 10 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 3 5 45 46 47 11 12 25 11 12 25 7 8 7 8 2 10 2 10 28 29 30 28 29 30 28 29 30 1 3 1 3 1 3 13 16 13 16 14 17 14 17 18 31 18 31 33 34 35 33 34 35 18 32 18 32 36 37 38 36 37 38 15 26 27 15 26 27 19 20 19 20 19 20 14 39 14 39 13 39 13 39 21 40 21 40 22 41 22 41 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 -6.9062 177.7 63.3849 -58.3907 -177.3402 -88.9624 143.4346 30.0075 82.5429 -45.06 -158.4871 -77.7259 101.0091 111.1931 -70.0719 -2.4404 172.6835 168.5346 -16.3416 -61.8532 58.7609 177.6053 65.4406 -173.9454 -55.1009 -179.319 -58.705 60.1394 -43.5367 141.0843 -171.6724 12.9486 70.7229 -104.6561 178.3605 -2.6188 -0.3463 178.6744 -178.5076 4.0358 0.194 -177.2626 0.1504 179.3845 -178.8921 0.342 74.9281 -165.4501 -44.664 -106.0656 13.5562 134.3423 0.1594 -179.9385 177.7364 -2.3616 -141.866 -20.3436 99.9431 40.688 162.2103 -77.503 103.4251 -16.5776 -134.1456 -71.7121 168.2852 50.7172 121.6753 -56.0812 -121.0648 61.1788 -1.7558 -179.5122 0.1927 179.884 -179.0333 0.6579 -0.3524 179.9565 179.7467 0.0555 -177.6971 1.0688 0.0906 178.8565 177.4821 -1.3561 -0.3126 -179.1507 0.2563 179.5831 -178.5028 0.8239 0.1885 -179.4269 179.0248 -0.5906 -0.3815 179.4842 -179.7056 0.1601 0.1606 -179.7051 179.7745 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0644199620 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 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8735,1.4854,-1.169;1.7745,.9131,1.6398;3.9231,.8051,-.6135;.8235,-.5938,.2768;2.0844,-.7497,-.4468;-.2213,-1.525,.0019;-.9844,-1.3657,-1.164;-.446,-2.593,.878;.7769,.2833,1.3065;-.5646,.542,1.9604;3.0427,-1.7236,.2159;2.7374,.6002,-.7136;-1.977,-2.2985,-1.4372;-1.4565,-3.5021,.5681;-1.434,1.3505,1.0297;-.7685,-.2196,-2.1037;.3178,-2.7996,2.1544;-2.2136,-3.3619,-.5796;-2.6473,.8508,.5702;-1.0104,2.6031,.588;-3.4227,1.5842,-.3182;-1.7822,3.336,-.3007;-2.9905,2.8265,-.7596;2.3352,2.8166,-1.3828;1.8281,-1.1521,-1.432;-.3713,1.0937,2.8807;-1.0746,-.3793,2.2393;3.3633,-1.3826,1.1991;2.5664,-2.6972,.3238;3.9268,-1.8673,-.403;-2.5793,-2.1821,-2.3296;-1.6427,-4.3304,1.2411;.1188,-.3658,-2.724;-1.6175,-.1208,-2.7781;-.6451,.7237,-1.576;.7003,-3.8191,2.2093;1.1649,-2.1308,2.279;-.3354,-2.6621,3.0183;-2.9935,-4.0773,-.8057;-2.985,-.1244,.8996;-.0688,3.0107,.9367;-4.3634,1.1803,-.6691;-1.44,4.3071,-.6346;-3.5922,3.3973,-1.4548;3.0915,2.8596,-2.1664;2.737,3.2489,-.4666;1.4655,3.3876,-1.6951; 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0.2879907 0.2737020 0.1854959 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= 688 688 688 688 688 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 666 RedAO= T EigKep= 1.38D-06 NBF= 666 NBsUse= 663 1.00D-06 EigRej= 8.17D-07 NBFU= 663 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= 688 688 688 688 688 MxSgAt= 47 MxSgA2= 47. 1 -2.52619006e+00 7.70382366e-01 -1.10411446e+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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011895263 0.001046692 -0.002707913 0.014876025 0.010648492 0.006926390 0.015913632 0.003404224 0.001334377 0.000025231 0.002057677 0.001502826 0.004171575 -0.003794034 -0.005266027 -0.003002297 -0.003894394 -0.001849631 0.000168259 0.001366452 -0.002371507 0.001224890 -0.001604061 0.002801022 -0.011482134 -0.006165489 0.000963179 -0.002780518 -0.001384370 0.005358456 0.003280328 -0.005032559 0.002235257 -0.003447013 -0.009271509 -0.000524183 -0.003037029 -0.000152053 -0.004255156 -0.001271382 -0.003736993 0.002561379 0.000287939 0.000073686 0.002224165 -0.000405327 0.003504286 -0.003236705 0.003596935 0.000096617 0.003732586 -0.003722259 -0.003062150 -0.000965012 -0.002853231 -0.004247909 0.001709220 0.004083720 0.002941456 0.001325925 -0.004413416 -0.002044740 -0.001303129 0.001618101 0.004500780 -0.001560029 -0.003022209 0.002896603 -0.003520225 0.002232688 0.013262593 -0.003266653 -0.000025550 0.001825473 0.000191963 0.001606375 0.000745437 -0.000140068 0.000968870 -0.000566741 -0.001044318 -0.000547190 0.001697806 0.001153254 -0.001948529 -0.000639284 0.000278805 0.001454298 0.001290699 -0.001572477 -0.000567195 0.000472558 -0.001023341 0.000053740 -0.000789427 0.000951279 0.001936942 -0.000196499 0.000012456 -0.001542468 -0.000052411 -0.000916379 0.001053513 0.000753715 0.001185999 0.000236274 -0.002161318 -0.000477013 0.000431758 0.001343714 -0.000773187 -0.001843717 0.000617836 0.001110339 -0.001164743 -0.001056417 -0.000380731 0.000315449 -0.000937573 0.000311881 0.001171737 -0.000620847 0.000374304 -0.001301217 -0.000645501 -0.000572935 0.000543719 0.001255440 -0.000639116 -0.000840119 0.000751510 -0.001046657 0.001253920 -0.002331267 -0.000608357 0.000549889 -0.001897632 0.002049041 -0.001943002 -0.000268567 -0.000273353 0.015913632 0.003572160 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1056.79754940084 -1056.79755093409 -0.000001533248 -1056.79755093723 -0.000000003142 -1056.79755095421 -0.000000016974 -1056.79755095515 -0.000000000947 -1056.79755095533 -0.000000000180 -1056.79755095538 -0.000000000043 -1056.79755095544 -0.000000000065 -1056.79755096 8 1.052200196634e+03 -6.882990284089e+03 2.563216041248e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245756294 LenY= 4245279504 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) PT579977.400S 2022-07-12T02:24:57.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.132625 -0.345470 -0.388316 0.445608 0.179291 0.252875 0.280476 -0.030954 0.100988 -0.798003 -0.590439 -0.000229 -0.444810 -0.294579 1.024842 -0.612177 -0.717849 -0.201037 -0.275460 -0.431861 -0.403487 -0.297772 -0.182931 -0.287519 0.242850 0.214904 0.201953 0.194114 0.178602 0.175520 0.150229 0.157034 0.188321 0.163203 0.189033 0.185089 0.177623 0.199849 0.159987 0.160491 0.162878 0.161263 0.162493 0.159988 0.186992 0.186569 0.192455 -0.00000 -19.17602 -19.12467 -19.10727 -14.35905 -10.31633 -10.28791 -10.23127 -10.21863 -10.21608 -10.19078 -10.18900 -10.18885 -10.18128 -10.17508 -10.17471 -10.17431 -10.17345 -10.17320 -10.17313 -10.17080 -10.17018 -10.16100 -10.16050 -10.15641 -1.12114 -1.05623 -1.03254 -0.95786 -0.86372 -0.86127 -0.80203 -0.78791 -0.77862 -0.75538 -0.74842 -0.73358 -0.71034 -0.69608 -0.68027 -0.65166 -0.62623 -0.60910 -0.59436 -0.58235 -0.57884 -0.55537 -0.53226 -0.52256 -0.50991 -0.49903 -0.49003 -0.48390 -0.47462 -0.47293 -0.46123 -0.45179 -0.43934 -0.43660 -0.43083 -0.42655 -0.42556 -0.42041 -0.41386 -0.40965 -0.40519 -0.40382 -0.40021 -0.39438 -0.38160 -0.37787 -0.37440 -0.36982 -0.36154 -0.35897 -0.35074 -0.34823 -0.34678 -0.34359 -0.34105 -0.31811 -0.30236 -0.28521 -0.27283 -0.26153 -0.25145 -0.24819 -0.24350 -0.02671 -0.02461 -0.01909 -0.01200 -0.00833 0.00278 0.01043 0.01469 0.01571 0.02000 0.02991 0.03406 0.03594 0.03940 0.04169 0.04801 0.05369 0.05597 0.05980 0.06109 0.06439 0.06827 0.07331 0.08134 0.08362 0.08626 0.08899 0.08932 0.09496 0.09902 0.10074 0.10284 0.11157 0.11230 0.11293 0.11772 0.12089 0.12441 0.12822 0.13161 0.13321 0.13874 0.14141 0.14431 0.14538 0.14959 0.15043 0.15502 0.15588 0.15759 0.16389 0.16660 0.16915 0.17109 0.17319 0.17586 0.17630 0.18142 0.18293 0.18727 0.19055 0.19162 0.19540 0.19751 0.19904 0.20232 0.20385 0.20772 0.20811 0.21037 0.21194 0.21567 0.21630 0.22007 0.22032 0.22169 0.22783 0.23104 0.23230 0.23358 0.23739 0.23825 0.24174 0.24186 0.24680 0.24800 0.24983 0.25035 0.25298 0.25767 0.26088 0.26498 0.26658 0.27045 0.27374 0.27695 0.27803 0.28231 0.28446 0.28703 0.28975 0.29634 0.29820 0.30075 0.30170 0.30539 0.30775 0.31295 0.31390 0.31666 0.31991 0.32638 0.32881 0.33209 0.33324 0.33490 0.33875 0.34186 0.34607 0.34808 0.35433 0.35622 0.35728 0.36477 0.36695 0.36976 0.37552 0.37751 0.38085 0.38383 0.39248 0.39600 0.40269 0.41073 0.41341 0.41578 0.41805 0.42671 0.43693 0.44802 0.45832 0.46388 0.46999 0.48035 0.48898 0.49293 0.50477 0.51222 0.52033 0.52555 0.53263 0.53367 0.54123 0.54692 0.55009 0.55522 0.56267 0.56541 0.56849 0.57349 0.57649 0.58283 0.58474 0.59028 0.59775 0.60250 0.60784 0.61092 0.61545 0.62004 0.62388 0.62644 0.64089 0.64314 0.65445 0.65589 0.66020 0.66567 0.66689 0.67504 0.67694 0.68367 0.68823 0.69037 0.69396 0.69649 0.69989 0.70559 0.71142 0.71556 0.71840 0.72627 0.73097 0.73348 0.73578 0.74144 0.74215 0.74645 0.75082 0.75274 0.76379 0.76654 0.76980 0.77533 0.77707 0.77825 0.78725 0.79196 0.79378 0.79857 0.80182 0.80673 0.81849 0.82501 0.83155 0.83460 0.83863 0.84493 0.84721 0.85678 0.86228 0.87028 0.87750 0.88594 0.89318 0.89924 0.90536 0.91851 0.92625 0.93549 0.93914 0.95438 0.96852 0.97240 0.98104 0.98667 0.99162 1.00374 1.01518 1.01679 1.01806 1.02969 1.04260 1.05284 1.05782 1.06387 1.06873 1.07581 1.07670 1.09036 1.09671 1.10379 1.10533 1.11026 1.12772 1.13690 1.14251 1.14755 1.15949 1.16366 1.18286 1.19720 1.20004 1.21161 1.22107 1.23858 1.24293 1.25022 1.25925 1.26614 1.27220 1.29381 1.30309 1.32419 1.33568 1.34157 1.35962 1.36452 1.37100 1.38856 1.40290 1.40981 1.42643 1.44863 1.45241 1.46182 1.46773 1.47261 1.48483 1.49077 1.49656 1.50380 1.51198 1.52022 1.52482 1.52791 1.53977 1.54280 1.54791 1.55440 1.56017 1.56952 1.57217 1.57687 1.58116 1.58693 1.58810 1.59843 1.60194 1.60699 1.60890 1.61669 1.61870 1.62618 1.63175 1.63540 1.64653 1.65515 1.66547 1.66688 1.67280 1.67499 1.69189 1.69477 1.70020 1.70306 1.71234 1.72309 1.73531 1.74751 1.75372 1.76110 1.76817 1.77641 1.77720 1.77833 1.79569 1.80460 1.81036 1.81696 1.82694 1.83031 1.83594 1.84337 1.84932 1.85777 1.86364 1.87492 1.87583 1.88779 1.89074 1.89633 1.90705 1.91181 1.92105 1.92479 1.93440 1.94238 1.95048 1.95735 1.95841 1.96446 1.97199 1.97512 1.97586 1.98746 2.00022 2.00276 2.01506 2.02406 2.02745 2.05385 2.05932 2.07931 2.08458 2.09191 2.10159 2.11641 2.12713 2.13631 2.14026 2.15693 2.16304 2.19087 2.19669 2.20947 2.22518 2.23523 2.23718 2.24741 2.24985 2.26470 2.28098 2.28876 2.29393 2.32042 2.33884 2.35069 2.37371 2.38321 2.39582 2.40843 2.41750 2.43111 2.43816 2.44835 2.45927 2.46619 2.47529 2.48624 2.49218 2.50702 2.51839 2.52229 2.54464 2.55022 2.56007 2.57691 2.58424 2.58662 2.60301 2.60463 2.60586 2.62166 2.62386 2.62820 2.63241 2.64640 2.64822 2.66448 2.67361 2.69464 2.70392 2.71678 2.72804 2.73149 2.74157 2.74567 2.75132 2.75266 2.76190 2.77318 2.77510 2.78791 2.79183 2.79857 2.80405 2.80512 2.81131 2.81328 2.82929 2.83515 2.84157 2.85314 2.85804 2.86516 2.88248 2.88609 2.89592 2.90212 2.91211 2.91879 2.91952 2.94245 2.94329 2.95328 2.95833 2.97095 2.97379 2.99066 3.00694 3.01200 3.02663 3.04047 3.04428 3.05629 3.06121 3.07406 3.10599 3.11135 3.12790 3.13653 3.16510 3.16772 3.21083 3.21503 3.22853 3.23070 3.25549 3.26513 3.29403 3.29447 3.32577 3.34747 3.35508 3.38060 3.39813 3.42456 3.44352 3.46006 3.47985 3.49079 3.55442 3.56396 3.58831 3.59768 3.60441 3.64473 3.67606 3.70858 3.72728 3.73581 3.79126 3.80090 3.82165 3.83069 3.84006 3.84676 3.86178 3.87932 3.88366 3.90512 3.94921 4.00810 4.02559 4.04216 4.05538 4.09180 4.12817 4.13144 4.14920 4.16684 4.17389 4.20559 4.24718 4.32898 4.34743 4.35306 4.38227 4.85286 4.86148 4.90259 5.03433 5.09506 5.10775 5.19422 5.22465 5.31512 5.43363 5.63095 5.83556 5.88647 23.64903 23.67676 23.83363 23.85668 23.88792 23.93770 23.94287 23.95246 23.97572 23.99026 24.00484 24.01992 24.03140 24.03917 24.08592 24.10328 24.10694 24.11646 24.18967 24.19999 35.64178 49.92108 50.02540 50.05159 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.151414 -0.352146 -0.384188 0.452737 0.165240 0.236482 0.255490 0.060246 0.099655 -0.791049 -0.572603 -0.009733 -0.395059 -0.372605 1.055121 -0.630907 -0.686071 -0.221385 -0.276498 -0.467659 -0.399258 -0.304970 -0.191984 -0.288058 0.246024 0.214554 0.198802 0.196263 0.178092 0.174509 0.152186 0.158147 0.188371 0.164039 0.190096 0.178316 0.176509 0.199223 0.162090 0.160633 0.165473 0.163325 0.164441 0.162186 0.190733 0.189833 0.196770 -0.00000 -2.51501870e+00 7.76462021e-01 -1.20005346e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3925 1.9736 -3.0502 7.3528 -147.5500 -137.5911 -141.6773 19.3755 -8.8984 -6.1796 -5.2772 4.6817 0.5955 19.3755 -8.8984 -6.1796 -60.5403 -3.5407 -16.8298 -5.8799 61.8096 -24.9406 -6.3585 -5.9122 -19.6932 14.9979 -3820.6530 -3687.8034 -1362.5508 317.6281 -13.7790 61.9595 -161.2059 -52.8183 -20.1349 -1283.9666 -852.0192 -893.1134 -57.3090 -14.9575 1.7127 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1056.797551 4.113E-9 8.831E-5 -15.0435224,11.7231206,3.3204018,-1.184256,-2.1115022,-9.643402 C01 [X(C20H23N1O3)] -2.4281991 -1.1852072 -1.0331863 0.000199109 0.000078296 0.000320465 0.000074561 0.000089580 -0.000026032 0.000295874 -0.000051099 0.000134036 -0.000130913 -0.000025023 -0.000080353 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8423,1.4819,-1.1703;1.7833,.8973,1.7043;3.9358,.8259,-.6807;.8364,-.6122,.3103;2.1121,-.7591,-.4243;-.2207,-1.5468,.0013;-.9728,-1.363,-1.1761;-.4583,-2.6316,.8652;.7779,.2651,1.3482;-.5753,.5364,1.9893;3.0938,-1.7041,.2617;2.7417,.6005,-.7361;-1.968,-2.2952,-1.4777;-1.4687,-3.5392,.5236;-1.4436,1.3602,1.0556;-.7455,-.1892,-2.0914;.2829,-2.8316,2.1643;-2.2154,-3.3778,-.6371;-2.685,.8814,.629;-.9899,2.5935,.5712;-3.4605,1.618,-.2666;-1.7607,3.3288,-.327;-2.999,2.8419,-.7504;2.312,2.8218,-1.4494;1.852,-1.175,-1.4012;-.3718,1.0841,2.9106;-1.0869,-.3879,2.2519;3.3722,-1.3325,1.2488;2.6371,-2.6892,.3659;3.9956,-1.8063,-.3439;-2.5603,-2.159,-2.3759;-1.6626,-4.3795,1.1817;.1695,-.3115,-2.6793;-1.5783,-.0879,-2.7888;-.6444,.7393,-1.5309;.4878,-3.8923,2.3248;1.2262,-2.2913,2.2072;-.33,-2.4886,3.005;-2.9934,-4.0912,-.8858;-3.0356,-.0813,.9847;-.0216,2.9695,.8842;-4.4189,1.2299,-.5937;-1.3925,4.2778,-.7009;-3.5972,3.4113,-1.453;3.0379,2.8068,-2.2631;2.759,3.2529,-.5528;1.4252,3.3807,-1.7388; Gaussian 16 GINC-CIBELES2-300 APULGAR Optimization benalaxyl CONF28 water EM64L-G16RevC.01 135 C1[X(C20H23NO3)] 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 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8423,1.4819,-1.1703;1.7833,.8973,1.7043;3.9358,.8259,-.6807;.8364,-.6122,.3103;2.1121,-.7591,-.4243;-.2207,-1.5468,.0013;-.9728,-1.363,-1.1761;-.4583,-2.6316,.8652;.7779,.2651,1.3482;-.5753,.5364,1.9893;3.0938,-1.7041,.2617;2.7417,.6005,-.7361;-1.968,-2.2952,-1.4777;-1.4687,-3.5392,.5236;-1.4436,1.3602,1.0556;-.7455,-.1892,-2.0914;.2829,-2.8316,2.1643;-2.2154,-3.3778,-.6371;-2.685,.8814,.629;-.9899,2.5935,.5712;-3.4605,1.618,-.2666;-1.7607,3.3288,-.327;-2.999,2.8419,-.7504;2.312,2.8218,-1.4494;1.852,-1.175,-1.4012;-.3718,1.0841,2.9106;-1.0869,-.3879,2.2519;3.3722,-1.3325,1.2488;2.6371,-2.6892,.3659;3.9956,-1.8063,-.3439;-2.5603,-2.159,-2.3759;-1.6626,-4.3795,1.1818;.1695,-.3115,-2.6793;-1.5783,-.0879,-2.7888;-.6444,.7393,-1.5309;.4878,-3.8923,2.3248;1.2262,-2.2913,2.2072;-.33,-2.4886,3.005;-2.9934,-4.0912,-.8858;-3.0356,-.0813,.9847;-.0216,2.9695,.8842;-4.4189,1.2299,-.5937;-1.3925,4.2778,-.7009;-3.5972,3.4113,-1.453;3.0379,2.8068,-2.2631;2.759,3.2529,-.5528;1.4252,3.3807,-1.7388; Optimization benalaxyl CONF28 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/benalaxyl/water/CONF28/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 24 24 24 12 24 9 12 5 6 9 11 12 25 7 8 13 16 14 17 10 15 26 27 28 29 30 18 31 18 32 19 20 33 34 35 36 37 38 39 21 40 22 41 23 42 23 43 44 45 46 47 1.3321 1.447 1.2399 1.2164 1.4794 1.4444 1.3603 1.5255 1.5305 1.0932 1.4092 1.407 1.3965 1.5057 1.4005 1.509 1.5217 1.5181 1.0909 1.0886 1.0908 1.0908 1.0911 1.3928 1.0845 1.3895 1.0848 1.3973 1.4005 1.0944 1.091 1.0893 1.0922 1.088 1.0954 1.0845 1.3951 1.0845 1.3934 1.0848 1.3947 1.0844 1.3963 1.0844 1.0843 1.0906 1.0907 1.0875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 5 5 6 4 4 4 11 11 12 4 4 7 6 6 13 6 6 14 2 2 4 9 9 9 15 15 26 5 5 5 28 28 29 1 1 3 7 7 18 8 8 18 10 10 19 7 7 7 33 33 34 8 8 8 36 36 37 13 13 14 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 1 1 1 45 45 46 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 6 9 9 11 12 25 12 25 25 7 8 8 13 16 16 14 17 17 4 10 10 15 26 27 26 27 27 28 29 30 29 30 30 3 5 5 18 31 31 18 32 32 19 20 20 33 34 35 34 35 35 36 37 38 37 38 38 14 39 39 21 40 40 22 41 41 23 42 42 23 43 43 22 44 44 45 46 47 46 47 47 117.1511 117.4267 118.6877 123.2981 113.1528 111.5703 106.0391 112.1603 108.6249 104.7007 119.0086 119.416 121.563 118.2755 121.9363 119.7809 118.1465 123.2187 118.5874 120.8704 120.6066 118.3409 110.2565 106.2296 111.6054 110.711 109.8929 108.073 111.1037 109.4441 109.8942 109.1561 108.8606 108.3303 123.7201 112.1141 123.9937 121.0062 118.9628 120.0266 121.0771 118.8765 120.0463 120.6632 120.3556 118.9439 111.4488 110.2246 111.4506 107.7741 107.1012 108.6985 110.3215 113.2019 110.1435 108.2892 107.2364 107.4283 119.9304 120.025 120.0438 120.5947 119.4239 119.9699 120.5625 119.6341 119.7932 120.14 119.7307 120.1259 120.1329 119.7511 120.1149 119.6246 120.2048 120.1705 110.3226 109.907 105.2192 110.246 110.5672 110.4732 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 24 12 12 12 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 12 12 12 25 25 25 4 4 11 11 25 25 4 4 8 8 4 4 7 7 6 6 16 16 6 6 6 13 13 13 6 6 17 17 6 6 6 14 14 14 2 2 2 4 4 4 9 9 26 26 27 27 7 7 31 31 8 8 32 32 10 10 20 20 10 10 19 19 15 15 40 40 15 15 41 41 19 19 42 42 20 20 43 43 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 12 12 24 24 24 5 5 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 8 8 8 8 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 10 10 10 10 10 10 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 3 5 45 46 47 11 12 25 11 12 25 7 8 7 8 2 10 2 10 28 29 30 28 29 30 28 29 30 1 3 1 3 1 3 13 16 13 16 14 17 14 17 18 31 18 31 33 34 35 33 34 35 18 32 18 32 36 37 38 36 37 38 15 26 27 15 26 27 19 20 19 20 19 20 14 39 14 39 13 39 13 39 21 40 21 40 22 41 22 41 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 44 -6.9062 177.7 63.3849 -58.3907 -177.3402 -88.9624 143.4346 30.0075 82.5429 -45.06 -158.4871 -77.7259 101.0091 111.1931 -70.0719 -2.4404 172.6835 168.5346 -16.3416 -61.8532 58.7609 177.6053 65.4406 -173.9454 -55.1009 -179.319 -58.705 60.1394 -43.5367 141.0843 -171.6724 12.9486 70.7229 -104.6561 178.3605 -2.6188 -0.3463 178.6744 -178.5076 4.0358 0.194 -177.2626 0.1504 179.3845 -178.8921 0.342 74.9281 -165.4501 -44.664 -106.0656 13.5562 134.3423 0.1594 -179.9385 177.7364 -2.3616 -141.866 -20.3436 99.9431 40.688 162.2103 -77.503 103.4251 -16.5776 -134.1456 -71.7121 168.2852 50.7172 121.6753 -56.0812 -121.0648 61.1788 -1.7558 -179.5122 0.1927 179.884 -179.0333 0.6579 -0.3524 179.9565 179.7467 0.0555 -177.6971 1.0688 0.0906 178.8565 177.4821 -1.3561 -0.3126 -179.1507 0.2563 179.5831 -178.5028 0.8239 0.1885 -179.4269 179.0248 -0.5906 -0.3815 179.4842 -179.7056 0.1601 0.1606 -179.7051 179.7745 -0.0912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00176 0.00346 0.00356 0.00382 0.00575 0.00822 0.01416 0.01461 0.01711 0.01729 0.01741 0.01821 0.01855 0.01906 0.01948 0.02040 0.02135 0.02201 0.02357 0.02401 0.02461 0.02490 0.02660 0.02765 0.02889 0.02933 0.03282 0.03323 0.04274 0.04371 0.04508 0.04748 0.04972 0.05327 0.05504 0.05565 0.05686 0.05743 0.05860 0.06553 0.06578 0.07946 0.08152 0.08286 0.10381 0.10746 0.11080 0.11392 0.11888 0.12004 0.12127 0.12154 0.12248 0.12295 0.12338 0.12525 0.12645 0.12808 0.14171 0.14650 0.14798 0.15004 0.15090 0.15463 0.18318 0.18419 0.18648 0.18725 0.18773 0.18970 0.19137 0.19295 0.19365 0.19421 0.19689 0.20254 0.20635 0.22010 0.22509 0.23264 0.23422 0.24734 0.24817 0.26596 0.26772 0.28056 0.28564 0.30271 0.30655 0.31035 0.31641 0.32855 0.32971 0.33102 0.33431 0.33630 0.33800 0.33910 0.33954 0.33971 0.33987 0.34373 0.34518 0.34607 0.34704 0.34862 0.35176 0.35321 0.35432 0.35545 0.35568 0.35623 0.35646 0.35705 0.35775 0.35863 0.36156 0.37694 0.40099 0.40713 0.41412 0.44134 0.44870 0.45280 0.45987 0.46044 0.46062 0.47754 0.50105 0.50703 0.61392 0.64485 0.71765 0.79811 Angle between quadratic step and forces= 71.58 degrees. 1 2 3 0.00953320 0.00004542 0.00000000 0.00003427 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 2.51722 2.73439 2.34304 2.29867 2.79562 2.72960 2.57062 2.88285 2.89218 2.06581 2.66304 2.65882 2.63904 2.84539 2.64660 2.85158 2.87563 2.86871 2.06144 2.05714 2.06133 2.06137 2.06179 2.63200 2.04950 2.62583 2.05006 2.64053 2.64664 2.06806 2.06166 2.05848 2.06396 2.05593 2.07003 2.04933 2.63629 2.04946 2.63314 2.05000 2.63551 2.04925 2.63871 2.04927 2.04898 2.06085 2.06106 2.05500 2.04467 2.04948 2.07149 2.15196 1.97489 1.94727 1.85073 1.95757 1.89586 1.82737 2.07709 2.08420 2.12167 2.06430 2.12819 2.09057 2.06205 2.15057 2.06974 2.10959 2.10498 2.06544 1.92434 1.85406 1.94788 1.93227 1.91799 1.88623 1.93913 1.91016 1.91802 1.90513 1.89998 1.89072 2.15932 1.95676 2.16410 2.11196 2.07629 2.09486 2.11319 2.07479 2.09520 2.10597 2.10060 2.07596 1.94515 1.92378 1.94518 1.88101 1.86927 1.89715 1.92547 1.97575 1.92237 1.89000 1.87163 1.87498 2.09318 2.09483 2.09516 2.10477 2.08434 2.09387 2.10421 2.08801 2.09079 2.09684 2.08969 2.09659 2.09671 2.09005 2.09640 2.08784 2.09797 2.09737 1.92549 1.91824 1.83642 1.92415 1.92976 1.92812 -0.12054 3.10145 1.10628 -1.01911 -3.09517 -1.55269 2.50341 0.52373 1.44065 -0.78645 -2.76612 -1.35657 1.76294 1.94069 -1.22299 -0.04259 3.01390 2.94148 -0.28521 -1.07954 1.02557 3.09980 1.14215 -3.03592 -0.96169 -3.12971 -1.02460 1.04963 -0.75986 2.46239 -2.99625 0.22600 1.23435 -1.82659 3.11298 -0.04571 -0.00604 3.11846 -3.11554 0.07044 0.00339 -3.09382 0.00262 3.13085 -3.12226 0.00597 1.30774 -2.88765 -0.77953 -1.85119 0.23660 2.34472 0.00278 -3.14052 3.10208 -0.04122 -2.47603 -0.35506 1.74434 0.71014 2.83110 -1.35268 1.80511 -0.28933 -2.34128 -1.25161 2.93713 0.88518 2.12363 -0.97880 -2.11298 1.06777 -0.03064 -3.13308 0.00336 3.13957 -3.12472 0.01148 -0.00615 3.14083 3.13717 0.00097 -3.10140 0.01865 0.00158 3.12163 3.09765 -0.02367 -0.00546 -3.12677 0.00447 3.13432 -3.11546 0.01438 0.00329 -3.13159 3.12457 -0.01031 -0.00666 3.13259 -3.13645 0.00279 0.00280 -3.13645 3.13766 -0.00159 -0.00008 -0.00004 0.00010 0.00029 -0.00006 -0.00016 -0.00017 0.00008 -0.00007 -0.00010 0.00001 -0.00006 -0.00006 0.00002 0.00005 0.00002 0.00004 -0.00008 0.00001 0.00008 -0.00004 -0.00001 -0.00003 0.00006 -0.00001 -0.00008 -0.00001 -0.00006 -0.00004 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00004 -0.00001 -0.00004 -0.00005 -0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00028 0.00028 0.00009 -0.00036 0.00022 -0.00016 -0.00010 -0.00006 -0.00003 0.00012 0.00003 -0.00010 0.00007 -0.00007 0.00011 -0.00004 -0.00002 0.00004 -0.00002 0.00010 0.00014 -0.00024 -0.00005 0.00007 -0.00009 0.00001 0.00003 0.00003 0.00000 -0.00009 0.00006 0.00004 -0.00002 0.00001 0.00015 0.00003 -0.00016 0.00004 0.00000 -0.00004 -0.00001 -0.00000 0.00001 0.00011 -0.00011 -0.00000 -0.00004 -0.00004 0.00007 0.00002 -0.00007 0.00005 -0.00007 0.00004 0.00003 -0.00001 -0.00003 0.00003 -0.00000 0.00000 -0.00000 -0.00002 0.00003 -0.00001 0.00004 -0.00004 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00002 -0.00000 0.00000 -0.00003 0.00009 -0.00002 -0.00002 -0.00002 0.00006 -0.00013 -0.00005 -0.00001 -0.00003 0.00006 0.00009 0.00008 0.00004 0.00008 0.00006 0.00023 0.00026 0.00020 0.00023 0.00004 0.00010 0.00008 0.00014 0.00002 0.00001 0.00000 -0.00007 -0.00007 -0.00008 0.00003 0.00003 0.00002 0.00025 0.00005 0.00013 -0.00007 0.00013 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0.00636 1.30536 -2.89014 -0.78116 -1.85491 0.23277 2.34175 0.00406 -3.13962 3.10391 -0.03978 -2.48686 -0.36674 1.73427 0.69873 2.81886 -1.36332 1.80663 -0.28822 -2.34115 -1.24931 2.93902 0.88610 2.11689 -0.98531 -2.11965 1.06134 -0.03619 -3.13839 0.00152 3.13883 -3.12568 0.01164 -0.00496 3.14091 3.13875 0.00144 -3.10097 0.01923 0.00177 3.12196 3.09801 -0.02467 -0.00487 -3.12755 0.00377 3.13443 -3.11631 0.01434 0.00245 -3.13288 3.12510 -0.01023 -0.00621 3.13301 -3.13682 0.00239 0.00312 -3.13610 3.13843 -0.00079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000361 0.000080 0.031339 0.009528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.831518e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 690 A 666 A 666 1048 690 87 87 2210.8258486427 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0639769562 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.934047 0.000000 2.247891 3.213519 0.000000 2.754795 2.262427 3.557528 0.000000 2.377321 2.717166 2.429760 1.479377 0.000000 3.847251 3.590238 4.834342 1.444442 2.498702 0.000000 4.002291 4.582840 5.397338 2.458974 3.232172 1.409223 0.000000 5.133879 4.264054 5.801009 2.462182 3.431597 1.406984 2.457885 0.000000 2.992727 1.239885 3.795168 1.360312 2.443577 2.468661 3.476821 3.186290 0.000000 4.089210 2.402952 5.249990 2.476166 3.837449 2.901317 3.712975 3.363589 1.521716 0.000000 3.710491 3.250568 2.828030 2.508096 1.525540 3.328442 4.326830 3.720466 3.228303 4.633225 0.000000 1.332056 2.638631 1.216405 2.489117 1.530475 3.732376 4.224585 4.821924 2.883329 4.293542 2.535941 0.000000 5.373929 5.864271 6.725397 3.727485 4.485147 2.408468 1.396521 2.807417 4.699045 4.688093 5.384874 5.578238 0.000000 6.248476 5.626076 7.050734 3.731862 4.631379 2.408352 2.805498 1.400523 4.494477 4.422398 4.924726 6.037564 2.408717 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4.565194 1.087458 4.588040 5.488208 6.036412 5.910147 6.537725 5.954605 6.854125 8.847862 4.011702 4.706894 3.362041 8.383760 6.912423 7.748072 8.722429 6.269054 3.023637 6.331693 3.133934 5.030608 1.790287 1.789360 0.000000 C20H23NO3 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 0 302.2188999999998 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0.2879907 0.2737020 0.1854959 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= 666 RedAO= T EigKep= 1.38D-06 NBF= 666 NBsUse= 663 1.00D-06 EigRej= 8.17D-07 NBFU= 663 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= 688 688 688 688 688 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1056.79755095536 -1056.79755096 1 1.052200198076e+03 -6.882990280663e+03 2.563216036380e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245756294 LenY= 4245279504 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14525 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.01D-14 1.00D-09 XBig12= 2.86D+02 5.95D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.01D-14 1.00D-09 XBig12= 4.36D+01 9.73D-01. 141 vectors produced by pass 2 Test12= 5.01D-14 1.00D-09 XBig12= 2.70D-01 3.55D-02. 141 vectors produced by pass 3 Test12= 5.01D-14 1.00D-09 XBig12= 9.41D-04 2.24D-03. 141 vectors produced by pass 4 Test12= 5.01D-14 1.00D-09 XBig12= 1.64D-06 6.85D-05. 119 vectors produced by pass 5 Test12= 5.01D-14 1.00D-09 XBig12= 2.31D-09 2.42D-06. 37 vectors produced by pass 6 Test12= 5.01D-14 1.00D-09 XBig12= 3.08D-12 1.85D-07. 3 vectors produced by pass 7 Test12= 5.01D-14 1.00D-09 XBig12= 4.42D-15 9.99D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 864 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 363.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.444 11.688 355.999 22.476 -56.374 327.115 423.748 9.592 357.923 26.490 -62.499 340.105 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT181455.600S 2022-07-12T04:32:35.000 -19.17602 -19.12467 -19.10727 -14.35905 -10.31633 -10.28791 -10.23127 -10.21863 -10.21608 -10.19078 -10.18900 -10.18885 -10.18128 -10.17508 -10.17471 -10.17431 -10.17345 -10.17320 -10.17313 -10.17080 -10.17018 -10.16100 -10.16050 -10.15641 -1.12114 -1.05623 -1.03254 -0.95786 -0.86372 -0.86127 -0.80203 -0.78791 -0.77862 -0.75538 -0.74842 -0.73358 -0.71034 -0.69608 -0.68027 -0.65166 -0.62623 -0.60910 -0.59436 -0.58235 -0.57884 -0.55537 -0.53226 -0.52256 -0.50991 -0.49903 -0.49003 -0.48390 -0.47462 -0.47293 -0.46123 -0.45179 -0.43934 -0.43660 -0.43083 -0.42655 -0.42556 -0.42041 -0.41386 -0.40965 -0.40519 -0.40382 -0.40021 -0.39438 -0.38160 -0.37787 -0.37440 -0.36982 -0.36154 -0.35897 -0.35074 -0.34823 -0.34678 -0.34359 -0.34105 -0.31811 -0.30236 -0.28521 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1.05284 1.05782 1.06387 1.06873 1.07581 1.07670 1.09036 1.09671 1.10379 1.10533 1.11026 1.12772 1.13690 1.14251 1.14755 1.15949 1.16366 1.18286 1.19720 1.20004 1.21161 1.22107 1.23858 1.24293 1.25022 1.25925 1.26614 1.27220 1.29381 1.30309 1.32419 1.33568 1.34157 1.35962 1.36452 1.37100 1.38856 1.40290 1.40981 1.42643 1.44863 1.45241 1.46182 1.46773 1.47261 1.48483 1.49077 1.49656 1.50380 1.51198 1.52022 1.52482 1.52791 1.53977 1.54280 1.54791 1.55440 1.56017 1.56952 1.57217 1.57687 1.58116 1.58693 1.58810 1.59843 1.60194 1.60699 1.60890 1.61669 1.61870 1.62618 1.63175 1.63540 1.64653 1.65515 1.66547 1.66688 1.67280 1.67499 1.69189 1.69477 1.70020 1.70306 1.71234 1.72309 1.73531 1.74751 1.75372 1.76110 1.76817 1.77641 1.77720 1.77833 1.79569 1.80460 1.81036 1.81696 1.82694 1.83031 1.83594 1.84337 1.84932 1.85777 1.86364 1.87492 1.87583 1.88779 1.89074 1.89633 1.90705 1.91181 1.92105 1.92479 1.93440 1.94238 1.95048 1.95735 1.95841 1.96446 1.97199 1.97512 1.97586 1.98746 2.00022 2.00276 2.01506 2.02406 2.02745 2.05385 2.05932 2.07931 2.08458 2.09191 2.10159 2.11641 2.12713 2.13631 2.14026 2.15693 2.16304 2.19087 2.19669 2.20947 2.22518 2.23523 2.23718 2.24741 2.24985 2.26470 2.28098 2.28876 2.29393 2.32042 2.33884 2.35069 2.37371 2.38321 2.39582 2.40843 2.41750 2.43111 2.43816 2.44835 2.45927 2.46619 2.47529 2.48624 2.49218 2.50702 2.51839 2.52229 2.54464 2.55022 2.56007 2.57691 2.58424 2.58662 2.60301 2.60463 2.60586 2.62166 2.62386 2.62820 2.63241 2.64640 2.64822 2.66448 2.67361 2.69464 2.70392 2.71678 2.72804 2.73149 2.74157 2.74567 2.75132 2.75266 2.76190 2.77318 2.77510 2.78791 2.79183 2.79857 2.80405 2.80512 2.81131 2.81328 2.82929 2.83515 2.84157 2.85314 2.85804 2.86516 2.88248 2.88609 2.89592 2.90212 2.91211 2.91879 2.91952 2.94245 2.94329 2.95328 2.95833 2.97095 2.97379 2.99066 3.00694 3.01200 3.02663 3.04047 3.04428 3.05629 3.06121 3.07406 3.10599 3.11135 3.12790 3.13653 3.16510 3.16772 3.21083 3.21503 3.22853 3.23070 3.25549 3.26513 3.29403 3.29447 3.32577 3.34747 3.35508 3.38060 3.39813 3.42456 3.44352 3.46006 3.47985 3.49079 3.55442 3.56396 3.58831 3.59768 3.60441 3.64473 3.67606 3.70858 3.72728 3.73581 3.79126 3.80090 3.82165 3.83069 3.84006 3.84676 3.86178 3.87932 3.88366 3.90512 3.94921 4.00810 4.02559 4.04216 4.05538 4.09180 4.12817 4.13144 4.14920 4.16684 4.17389 4.20559 4.24718 4.32898 4.34743 4.35306 4.38227 4.85286 4.86148 4.90259 5.03433 5.09506 5.10775 5.19422 5.22465 5.31512 5.43363 5.63095 5.83556 5.88647 23.64903 23.67676 23.83363 23.85668 23.88792 23.93770 23.94287 23.95246 23.97572 23.99026 24.00484 24.01992 24.03140 24.03917 24.08592 24.10328 24.10694 24.11646 24.18967 24.19999 35.64178 49.92108 50.02540 50.05159 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.151414 -0.352146 -0.384188 0.452737 0.165240 0.236482 0.255490 0.060246 0.099655 -0.791049 -0.572603 -0.009733 -0.395059 -0.372606 1.055122 -0.630907 -0.686072 -0.221384 -0.276499 -0.467659 -0.399258 -0.304970 -0.191984 -0.288058 0.246024 0.214554 0.198802 0.196263 0.178093 0.174509 0.152186 0.158147 0.188371 0.164039 0.190097 0.178316 0.176509 0.199223 0.162090 0.160633 0.165473 0.163325 0.164441 0.162186 0.190733 0.189833 0.196770 -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 N C C C C C C C C C C C C C C C C C C C C -0.151414 -0.352146 -0.384188 0.452737 0.411264 0.236482 0.255490 0.060246 0.099655 -0.377694 -0.023738 -0.009733 -0.242873 -0.214459 1.055122 -0.088401 -0.132024 -0.059295 -0.115865 -0.302186 -0.235932 -0.140529 -0.029797 0.289278 0.00000 -2.51501928e+00 7.76462259e-01 -1.20005368e+00 4.08443916e+02 1.16880281e+01 3.55998920e+02 2.24759958e+01 -5.63743317e+01 3.27114850e+02 -6.5484 -0.0004 0.0005 0.0007 2.7022 7.5939 24.3514 45.0478 58.0099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3151 44.9940 58.0006 68.7317 70.5728 82.0072 90.3431 98.4783 107.3767 133.4083 154.2306 164.7076 172.1657 179.1736 190.2329 204.8828 225.6355 234.9771 259.3469 272.5656 301.4033 308.9696 333.3931 362.9609 367.5828 410.1053 415.3408 424.8637 472.2139 477.8145 493.4048 513.1856 533.2827 539.5668 546.6112 581.8286 590.9704 619.0871 633.3908 685.0612 710.8966 733.6142 759.4035 768.4157 772.7281 787.1504 797.5241 853.0161 862.4645 864.2617 911.6712 927.8433 931.8882 936.7833 964.9540 981.8682 996.3761 997.8914 1007.4402 1010.0132 1013.3093 1015.5149 1046.5397 1047.8537 1057.9429 1062.7569 1077.8950 1102.1737 1119.4197 1129.8970 1131.9335 1167.9221 1177.7996 1189.3272 1192.8683 1200.5870 1207.8216 1212.0310 1234.4238 1247.9889 1278.3169 1280.2837 1307.7021 1313.1596 1328.7054 1343.4613 1355.2545 1363.2574 1401.9980 1411.0845 1416.3780 1439.3963 1450.2593 1468.6312 1470.9555 1471.6076 1472.7068 1475.7533 1476.4547 1479.4485 1480.6644 1483.9692 1488.9462 1497.4741 1501.7258 1520.7198 1603.8105 1618.9398 1621.6835 1628.4184 1639.1375 1701.9181 3029.7924 3035.2625 3051.0139 3054.3344 3074.0069 3079.2926 3086.2744 3096.3707 3123.8440 3129.9527 3135.3671 3135.6638 3136.5275 3143.9730 3162.5551 3162.8240 3165.9004 3167.0274 3170.7129 3174.7778 3181.7082 3186.0847 3191.2917 4.9131 4.1910 4.0246 3.7774 5.0949 3.3366 2.0481 2.0657 4.0947 4.2301 2.3760 2.5413 1.4785 1.5386 2.0342 3.9163 3.8862 2.7145 1.9928 3.9775 1.5373 3.9440 3.1046 2.8846 3.8294 4.1823 2.8762 4.7822 3.5039 3.0159 3.8342 4.3546 3.2934 4.4298 4.1822 4.6660 5.3560 3.9357 5.7790 4.2541 2.1460 2.2254 3.3326 4.2251 4.9638 1.2468 3.0100 3.6643 1.2582 3.6106 1.3093 2.4470 1.9278 2.1562 2.8749 3.6382 1.3799 1.3343 2.0830 2.0218 1.4264 4.5055 1.6723 2.2460 1.6216 1.5225 1.9486 1.5978 2.2836 2.0335 2.0833 1.2770 1.1048 1.1915 1.3958 1.2236 1.5193 2.4346 2.7834 5.6395 2.3129 2.0135 1.7797 5.8667 2.6497 2.7534 1.5308 1.3168 1.2465 1.2432 1.2770 2.0541 1.6684 1.1884 1.1214 1.1231 1.0459 1.1305 1.0433 1.9078 1.0956 1.0742 1.1074 1.9160 1.5879 2.1941 7.9920 5.5198 6.5787 5.7772 5.7673 11.0946 1.0470 1.0443 1.0345 1.0296 1.0828 1.0631 1.0938 1.0931 1.1028 1.1040 1.1087 1.1003 1.1012 1.0973 1.0869 1.0863 1.1064 1.0886 1.0913 1.0916 1.0950 1.0971 1.0985 0.0017 0.0050 0.0080 0.0105 0.0150 0.0132 0.0098 0.0118 0.0278 0.0444 0.0333 0.0406 0.0258 0.0291 0.0434 0.0969 0.1166 0.0883 0.0790 0.1741 0.0823 0.2218 0.2033 0.2239 0.3048 0.4144 0.2923 0.5086 0.4603 0.4057 0.5500 0.6757 0.5518 0.7599 0.7362 0.9306 1.1021 0.8887 1.3660 1.1763 0.6390 0.7056 1.1323 1.4699 1.7463 0.4552 1.1280 1.5709 0.5514 1.5890 0.6411 1.2412 0.9864 1.1148 1.5772 2.0665 0.8071 0.7828 1.2456 1.2152 0.8629 2.7376 1.0791 1.4530 1.0694 1.0132 1.3339 1.1436 1.6860 1.5296 1.5727 1.0263 0.9030 0.9930 1.1702 1.0391 1.3059 2.1072 2.4989 5.1750 2.2268 1.9445 1.7932 5.9605 2.7562 2.9280 1.6566 1.4418 1.4436 1.4584 1.5094 2.5074 2.0675 1.5103 1.4295 1.4330 1.3365 1.4506 1.3399 2.4603 1.4152 1.3938 1.4465 2.5314 2.1098 2.9895 12.1118 8.5238 10.1936 9.0261 9.1297 18.9338 5.6627 5.6687 5.6737 5.6591 6.0284 5.9390 6.1383 6.1747 6.3407 6.3725 6.4217 6.3739 6.3827 6.3906 6.4049 6.4028 6.5337 6.4329 6.4643 6.4824 6.5309 6.5618 6.5915 0.1327 0.9665 0.0783 0.5719 2.7025 1.9173 1.8400 5.2685 4.0689 9.1123 1.4203 0.6324 0.9924 0.3314 1.7691 2.6939 1.5751 0.3990 4.1692 3.6333 8.9680 0.0553 9.1975 36.1768 16.8927 3.6043 0.2478 4.0014 15.2054 7.1331 56.5782 0.3546 3.5289 12.3125 8.6970 9.2534 9.1292 15.7594 2.3828 10.2640 58.1933 81.7260 45.8113 5.1491 16.6346 84.0237 12.4114 4.4285 0.5731 28.0066 0.3419 3.1233 3.8001 6.3216 29.9199 35.7883 0.4180 0.4398 2.1622 8.6854 0.2540 0.6827 15.6754 17.4170 20.7117 3.3988 32.5093 2.9776 73.0960 103.9012 49.2746 1.1269 0.1205 6.6903 69.8828 6.4160 15.8903 2.8364 352.7978 55.8279 19.1660 14.1657 16.6577 12.3295 224.8078 92.0683 30.3635 23.2434 27.7883 7.7960 18.5061 152.1294 14.6351 10.1632 30.6229 21.0194 17.0196 19.3575 22.7894 7.7848 26.7659 27.3385 7.2991 47.5628 65.4264 34.0750 794.3403 4.2368 21.0861 145.6645 47.3579 785.5967 28.5229 32.0725 20.8370 31.8309 6.5231 16.2365 26.7543 28.0359 29.9773 25.5991 24.2610 10.0374 9.5891 12.1707 0.6784 2.9317 14.5460 0.7722 26.3295 15.2442 43.1126 27.8236 16.0792 -0.08 0.07 0.01 -0.06 0.01 0.02 -0.01 0.11 0.01 -0.04 -0.02 0.00 -0.01 0.03 -0.01 -0.04 -0.05 -0.00 -0.07 -0.06 0.00 -0.02 -0.09 -0.00 -0.06 -0.01 0.00 -0.07 0.01 -0.03 0.04 0.02 -0.03 -0.04 0.07 0.01 -0.06 -0.11 0.00 -0.01 -0.13 -0.01 0.04 0.02 -0.01 -0.09 -0.03 0.00 0.02 -0.06 0.01 -0.04 -0.14 -0.01 0.09 0.10 -0.06 0.09 -0.04 0.04 0.18 0.11 -0.05 0.19 -0.03 0.05 0.24 0.04 0.00 -0.11 0.12 0.03 -0.01 0.03 -0.01 -0.13 -0.03 0.00 -0.10 0.05 -0.10 0.03 0.02 -0.03 0.06 -0.02 -0.05 0.06 0.06 -0.04 -0.08 -0.11 0.00 0.01 -0.16 -0.01 -0.10 -0.01 -0.02 -0.12 -0.03 0.02 -0.09 -0.03 -0.00 -0.09 -0.00 0.11 0.01 -0.17 -0.09 0.17 0.02 0.02 -0.03 -0.18 -0.01 0.04 0.15 -0.10 0.05 -0.10 0.08 0.22 0.16 -0.08 0.23 -0.09 0.09 0.31 0.05 0.01 -0.08 0.13 0.04 -0.12 0.15 0.04 -0.14 0.10 0.01 0.01 0.08 0.10 -0.02 -0.10 0.03 0.01 0.06 -0.01 0.00 -0.00 -0.01 0.01 0.04 -0.05 -0.00 0.01 0.01 -0.02 0.03 0.02 -0.00 0.03 0.02 -0.00 -0.05 0.02 0.02 -0.02 0.02 0.01 0.01 -0.14 0.01 0.06 0.02 -0.03 0.08 0.07 -0.02 0.08 0.07 0.01 -0.05 -0.02 -0.02 0.01 -0.01 0.03 -0.01 -0.01 -0.04 0.11 0.10 0.01 -0.08 -0.04 0.01 -0.06 -0.06 0.01 -0.12 -0.11 0.01 -0.10 -0.12 0.00 -0.13 -0.15 0.00 0.09 0.21 0.02 0.11 -0.05 0.05 -0.00 0.00 0.02 -0.01 0.06 0.01 -0.06 -0.14 0.01 0.01 -0.18 0.01 0.05 -0.18 -0.04 0.10 0.09 -0.02 0.10 0.09 -0.09 0.00 -0.08 -0.03 0.06 0.05 0.05 -0.05 -0.02 -0.13 0.08 0.07 0.01 -0.18 -0.15 0.24 0.05 0.04 -0.05 0.15 0.14 0.01 -0.07 -0.01 0.01 -0.04 -0.04 0.00 -0.14 -0.13 0.00 -0.11 -0.16 0.00 -0.17 -0.20 0.04 0.15 0.21 -0.04 0.04 0.23 -0.00 0.10 0.26 0.10 -0.03 0.01 0.01 0.03 -0.05 -0.01 -0.08 0.14 0.00 0.03 -0.04 -0.01 0.03 -0.07 -0.01 -0.00 -0.01 -0.05 -0.01 0.00 0.03 -0.04 0.01 0.01 0.03 -0.05 0.01 0.04 -0.05 -0.11 -0.01 -0.16 0.02 -0.04 0.04 -0.06 -0.05 0.02 0.03 -0.09 0.02 0.00 0.04 -0.04 -0.09 0.02 -0.01 0.08 -0.02 0.01 -0.02 -0.10 0.03 -0.01 0.08 0.05 0.00 0.02 -0.10 -0.04 0.11 0.08 -0.02 0.05 -0.06 -0.04 0.09 0.03 0.14 -0.08 0.17 0.02 0.12 -0.08 0.01 0.04 -0.05 0.01 0.04 -0.05 -0.12 -0.10 -0.16 -0.13 0.05 -0.21 -0.13 -0.01 -0.19 -0.10 -0.06 0.03 0.06 -0.13 0.03 -0.16 0.04 -0.11 -0.12 0.09 0.08 -0.01 -0.04 -0.02 0.08 -0.02 0.05 0.09 -0.01 -0.03 0.12 0.00 0.01 -0.02 -0.15 0.04 -0.02 0.10 0.09 0.02 -0.01 -0.16 -0.05 0.14 0.15 -0.02 0.03 -0.10 -0.05 0.11 0.06 0.23 -0.10 0.26 0.01 -0.11 0.24 0.20 -0.07 0.14 0.03 -0.01 0.02 0.02 0.02 -0.04 -0.01 -0.05 -0.07 0.00 0.01 -0.02 -0.01 0.00 -0.03 -0.00 -0.01 -0.00 -0.02 -0.03 -0.01 0.01 0.01 0.03 0.01 0.01 -0.03 0.01 0.01 -0.02 -0.04 -0.01 -0.05 -0.00 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8423,1.4819,-1.1703;1.7833,.8973,1.7043;3.9358,.8259,-.6807;.8364,-.6122,.3103;2.1121,-.7591,-.4243;-.2207,-1.5468,.0013;-.9728,-1.363,-1.1761;-.4583,-2.6316,.8652;.7779,.2651,1.3482;-.5753,.5364,1.9893;3.0938,-1.7041,.2617;2.7417,.6005,-.7361;-1.968,-2.2952,-1.4777;-1.4687,-3.5392,.5236;-1.4436,1.3602,1.0556;-.7455,-.1892,-2.0914;.2829,-2.8316,2.1643;-2.2154,-3.3778,-.6371;-2.685,.8814,.629;-.9899,2.5935,.5712;-3.4605,1.618,-.2666;-1.7607,3.3288,-.327;-2.999,2.8419,-.7504;2.312,2.8218,-1.4494;1.852,-1.175,-1.4012;-.3718,1.0841,2.9106;-1.0869,-.3879,2.2519;3.3722,-1.3325,1.2488;2.6371,-2.6892,.3659;3.9956,-1.8063,-.3439;-2.5603,-2.159,-2.3759;-1.6626,-4.3795,1.1817;.1695,-.3115,-2.6793;-1.5783,-.0879,-2.7888;-.6444,.7393,-1.5309;.4878,-3.8923,2.3248;1.2262,-2.2913,2.2072;-.33,-2.4886,3.005;-2.9934,-4.0912,-.8858;-3.0356,-.0813,.9847;-.0216,2.9695,.8842;-4.4189,1.2299,-.5937;-1.3925,4.2778,-.7009;-3.5972,3.4113,-1.453;3.0379,2.8068,-2.2631;2.759,3.2529,-.5528;1.4252,3.3807,-1.7388; Gaussian 16 12-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C20H23NO3)] 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 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8423,1.4819,-1.1703;1.7833,.8973,1.7043;3.9358,.8259,-.6807;.8364,-.6122,.3103;2.1121,-.7591,-.4243;-.2207,-1.5468,.0013;-.9728,-1.363,-1.1761;-.4583,-2.6316,.8652;.7779,.2651,1.3482;-.5753,.5364,1.9893;3.0938,-1.7041,.2617;2.7417,.6005,-.7361;-1.968,-2.2952,-1.4777;-1.4687,-3.5392,.5236;-1.4436,1.3602,1.0556;-.7455,-.1892,-2.0914;.2829,-2.8316,2.1643;-2.2154,-3.3778,-.6371;-2.685,.8814,.629;-.9899,2.5935,.5712;-3.4605,1.618,-.2666;-1.7607,3.3288,-.327;-2.999,2.8419,-.7504;2.312,2.8218,-1.4494;1.852,-1.175,-1.4012;-.3718,1.0841,2.9106;-1.0869,-.3879,2.2519;3.3722,-1.3325,1.2488;2.6371,-2.6892,.3659;3.9956,-1.8063,-.3439;-2.5603,-2.159,-2.3759;-1.6626,-4.3795,1.1818;.1695,-.3115,-2.6793;-1.5783,-.0879,-2.7888;-.6444,.7393,-1.5309;.4878,-3.8923,2.3248;1.2262,-2.2913,2.2072;-.33,-2.4886,3.005;-2.9934,-4.0912,-.8858;-3.0356,-.0813,.9847;-.0216,2.9695,.8842;-4.4189,1.2299,-.5937;-1.3925,4.2778,-.7009;-3.5972,3.4113,-1.453;3.0379,2.8068,-2.2631;2.759,3.2529,-.5528;1.4252,3.3807,-1.7388; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/benalaxyl/w #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 benalaxyl CONF28 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 690 A 666 A 666 1048 690 87 87 2210.8258486427 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0639769562 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.934047 0.000000 2.247891 3.213519 0.000000 2.754795 2.262427 3.557528 0.000000 2.377321 2.717166 2.429760 1.479377 0.000000 3.847251 3.590238 4.834342 1.444442 2.498702 0.000000 4.002291 4.582840 5.397338 2.458974 3.232172 1.409223 0.000000 5.133879 4.264054 5.801009 2.462182 3.431597 1.406984 2.457885 0.000000 2.992727 1.239885 3.795168 1.360312 2.443577 2.468661 3.476821 3.186290 0.000000 4.089210 2.402952 5.249990 2.476166 3.837449 2.901317 3.712975 3.363589 1.521716 0.000000 3.710491 3.250568 2.828030 2.508096 1.525540 3.328442 4.326830 3.720466 3.228303 4.633225 0.000000 1.332056 2.638631 1.216405 2.489117 1.530475 3.732376 4.224585 4.821924 2.883329 4.293542 2.535941 0.000000 5.373929 5.864271 6.725397 3.727485 4.485147 2.408468 1.396521 2.807417 4.699045 4.688093 5.384874 5.578238 0.000000 6.248476 5.626076 7.050734 3.731862 4.631379 2.408352 2.805498 1.400523 4.494477 4.422398 4.924726 6.037564 2.408717 0.000000 3.970641 3.323786 5.677820 3.105510 4.395978 3.325300 3.552227 4.116042 2.493932 1.518056 5.532470 4.615613 4.478275 4.928325 0.000000 3.215231 4.688621 4.993507 2.906797 3.357112 2.549109 1.505717 3.845696 3.789255 4.148295 4.751050 3.823793 2.511231 4.310880 3.576596 0.000000 5.670753 4.045673 5.900395 2.944439 3.787084 2.565720 3.859053 1.508992 3.240443 3.479974 3.576669 5.122282 4.314923 2.502202 4.667006 5.113811 0.000000 6.353429 6.304675 7.450527 4.226121 5.062657 2.781959 2.427769 2.429268 5.115906 4.990954 5.638910 6.356926 1.392792 1.389530 5.090205 3.800372 3.793159 0.000000 4.908592 4.595878 6.749326 3.838328 5.178147 3.516084 3.350738 4.165960 3.590080 2.533879 6.341494 5.602841 3.878552 4.586099 1.397309 3.508396 4.995145 4.468154 0.000000 3.505640 3.442626 5.380919 3.698656 4.674812 4.249539 4.325227 5.260341 3.024967 2.532771 5.936522 4.427865 5.390207 6.151607 1.400542 3.859146 5.795670 6.214409 2.410015 0.000000 5.380976 5.648152 7.450154 4.875481 6.060549 4.536984 3.987771 5.324819 4.733105 3.818907 7.367171 6.302681 4.359775 5.584682 2.425479 3.737325 6.302477 5.161948 1.395064 2.785251 0.000000 4.135662 4.753783 6.232193 4.762650 5.632047 5.123591 4.832731 6.216490 4.317101 3.816875 7.017389 5.280431 5.744310 6.926702 2.426454 4.064579 6.952244 6.729213 2.785390 1.393397 2.412492 0.000000 5.046196 5.716431 7.222276 5.269391 6.260829 5.248333 4.687029 6.247013 5.030834 4.323918 7.669009 6.162820 5.289824 6.684607 2.806522 4.008096 7.173216 6.269938 2.417667 2.417605 1.394653 1.396347 0.000000 1.446979 3.732158 2.685377 4.131054 3.730099 5.253872 5.327011 6.539957 4.088606 5.038264 4.901286 2.372186 6.671013 7.658229 4.745036 4.338956 7.009743 7.719595 5.749348 3.877807 6.014181 4.254871 5.356879 0.000000 2.666925 3.734122 2.977398 2.068152 1.093179 2.530065 2.839981 3.549036 3.284361 4.507351 2.141854 2.094409 3.981554 4.507918 4.829466 2.862666 4.233148 4.688287 5.379090 5.115487 6.108256 5.872804 6.331771 4.023411 0.000000 4.659835 2.476784 5.614231 3.331490 4.548493 3.925308 4.801119 4.242327 2.105589 1.090867 5.176997 4.819375 5.764054 5.317507 2.160043 5.175054 4.039513 5.991111 3.255358 2.851908 4.463154 4.177324 4.836834 5.406675 5.351664 0.000000 4.877252 3.192130 5.941460 2.742183 4.187328 2.675550 3.565863 2.711554 2.172684 1.088592 4.813737 4.956175 4.280671 3.614413 2.148051 4.361260 2.802800 4.308094 2.607402 3.423887 4.000043 4.573696 4.806391 5.962726 4.754152 1.764036 0.000000 4.014113 2.775634 2.949360 2.798153 2.171511 3.809293 4.975962 4.062917 3.048360 4.429828 1.090809 2.841407 6.072712 5.369351 5.520794 5.423934 3.553784 6.241900 6.478785 5.907648 7.595236 7.110372 7.874925 5.065725 3.059125 4.755940 4.667145 0.000000 4.515506 3.922223 3.890720 2.749467 2.150604 3.099170 4.143433 3.135897 3.626256 4.833159 1.090829 3.470991 4.975997 4.195812 5.790104 4.871342 2.965979 5.002687 6.414279 6.411284 7.492197 7.485834 7.975293 5.811342 2.455994 5.455903 4.766717 1.777829 0.000000 4.016470 4.049592 2.654283 3.440090 2.156489 4.238341 5.057113 4.688287 4.184220 5.641361 1.091054 2.742052 6.090059 5.797772 6.447466 5.305340 4.596381 6.413457 7.266401 6.712002 8.205224 7.713948 8.408092 5.047320 2.472172 6.166065 5.880663 1.774745 1.768870 0.000000 5.838931 6.697542 7.347347 4.598533 5.253645 3.391196 2.143217 3.891910 5.557855 5.501058 6.255707 6.198099 1.084549 3.391701 5.040623 2.693471 5.399102 2.151252 4.276607 5.808491 4.418762 5.912220 5.276781 7.028984 4.624610 6.576817 5.169597 7.001183 5.900153 6.872706 0.000000 7.223055 6.323957 7.868088 4.604082 5.471301 3.390720 3.890340 2.146116 5.249416 5.099102 5.534260 6.919344 3.392674 1.084845 5.745303 5.395670 2.673316 2.148771 5.387742 7.031975 6.426527 7.855236 7.593963 8.635904 5.412308 5.874154 4.172512 5.885427 4.691499 6.400351 4.288759 0.000000 2.879550 4.825147 4.412882 3.077786 3.009910 2.977219 2.161007 4.282573 4.113853 4.803112 4.375032 3.350306 3.153969 4.833226 4.398418 1.094372 5.461177 4.388671 4.529451 4.510980 4.766648 4.744578 4.868693 3.990056 2.282531 5.786844 5.089312 5.170061 4.584293 4.725242 3.310171 5.900241 0.000000 4.096887 5.697314 5.973694 3.963601 4.434095 3.428746 2.143175 4.590936 4.774039 4.922045 5.809217 4.832252 2.596725 4.784910 4.110302 1.090982 5.960317 3.982357 3.720961 4.338847 3.579668 4.215175 3.841512 5.039338 3.856713 5.942393 5.073455 6.508345 5.872700 6.324505 2.329035 5.847239 1.765454 0.000000 2.620104 4.047875 4.659234 2.721972 3.326904 2.784480 2.157172 4.139918 3.246097 3.526773 4.812264 3.480911 3.311032 4.817266 2.777461 1.089303 5.221651 4.496401 2.974828 2.824235 3.209566 3.066163 3.251870 3.617118 3.148494 4.463185 3.971892 5.305797 5.110811 5.423873 3.575653 5.881956 1.756511 1.771666 0.000000 6.552263 5.000388 6.571342 3.865106 4.473524 3.376659 4.559285 2.148185 4.280410 4.566840 3.979426 5.885130 4.800028 2.682696 5.738458 5.893767 1.092198 4.042861 5.977474 6.879295 7.257259 8.014526 8.183171 7.915220 4.809139 5.083935 3.842670 4.003789 3.147088 4.876265 5.864457 2.483567 6.161505 6.700065 6.131855 0.000000 5.101359 3.275761 5.039651 2.563148 3.171247 2.741112 4.140585 2.180429 2.733884 3.359888 2.759973 4.395711 4.876614 3.413879 4.667725 5.175367 1.087950 4.595157 5.277726 5.607986 6.585452 6.850558 7.276691 6.379095 3.828600 3.800246 2.995981 2.538304 2.353543 3.796378 5.946473 3.709123 5.377178 6.138434 5.163040 1.767008 0.000000 6.157652 4.197911 6.539656 3.484697 4.551368 3.149744 4.377417 2.148362 3.399310 3.200369 4.456878 5.742314 4.776455 2.925350 4.455723 5.606513 1.095412 4.196427 4.748451 5.673357 6.112884 6.855048 7.045622 7.417672 5.089329 3.574173 2.356507 4.257633 3.976040 5.512860 5.834107 2.945392 6.107387 6.394468 5.576043 1.761207 1.759958 0.000000 7.384066 7.376388 8.499053 5.310553 6.114121 3.866416 3.407368 3.409309 6.179897 5.960585 6.638510 7.411274 2.151158 2.148424 5.990743 4.661773 4.650184 1.084457 5.207313 7.128973 5.761608 7.542457 6.934429 8.732367 5.678735 6.933137 5.214816 7.258655 5.935905 7.373004 2.478165 2.475659 5.244676 4.652982 5.409968 4.739845 5.532778 4.979933 0.000000 5.557037 4.969596 7.224689 3.965958 5.379884 3.322346 3.250632 3.627745 3.846370 2.728384 6.381641 6.066545 3.479112 3.824217 2.148865 3.836464 4.468485 3.764248 1.084527 3.392729 2.152675 3.869765 3.399590 6.553552 5.547646 3.487511 2.344560 6.534074 6.273970 7.360546 3.979471 4.516422 4.873368 4.045043 3.566402 5.360339 4.953930 4.146847 4.424831 0.000000 3.147659 2.867766 4.764989 3.727426 4.490816 4.606019 4.890799 5.618090 2.857979 2.729030 5.651178 3.984125 6.089617 6.677350 2.154256 4.399497 5.948389 6.885847 3.393911 1.084811 3.869986 2.149531 3.398957 3.303536 5.090168 2.789922 3.778506 5.491580 6.273598 6.360358 6.585950 7.535824 4.847647 5.026071 3.345754 7.029831 5.566257 5.863734 7.862375 4.289650 0.000000 6.292679 6.622531 8.364885 5.641662 6.829266 5.068397 4.351741 5.720643 5.630983 4.682536 8.110524 7.189614 4.383469 5.718054 3.404339 4.213202 6.797671 5.107652 2.150036 3.869639 1.084416 3.397426 2.153868 6.969291 6.764540 5.355310 4.670764 8.405984 8.128129 8.948969 4.256224 6.497256 5.270541 3.824096 3.919936 7.670023 7.218776 6.595128 5.516428 2.474660 4.954352 0.000000 4.301316 5.224813 6.348816 5.468355 6.142495 5.982691 5.676380 7.146059 5.001163 4.680147 7.539075 5.533148 6.643776 7.912767 3.405948 4.723040 7.846038 7.700039 3.869791 2.148767 3.397099 1.084430 2.155289 4.050167 6.383605 4.927974 5.530042 7.614396 8.118842 8.134857 6.753006 8.863819 5.236031 4.842883 3.710796 8.913002 7.646481 7.787642 8.522788 4.954121 2.470557 4.296562 0.000000 5.778432 6.725937 8.001693 6.241360 7.144750 6.172414 5.455120 7.193329 6.073449 5.408039 8.595212 6.971113 5.934619 7.533097 3.890781 4.637245 8.192295 6.976220 3.401097 3.400572 2.154585 2.155748 1.084272 5.938537 7.122525 5.904212 5.870383 8.852973 8.910168 9.279233 5.740731 8.448767 5.436095 4.254967 3.983091 9.181585 8.317594 8.084358 7.548115 4.296080 4.294420 2.484413 2.485373 0.000000 2.092646 4.578306 2.689694 4.812288 4.117555 5.890637 5.886822 7.182329 4.960820 6.024378 5.169732 2.699460 7.190696 8.267227 5.761079 4.829043 7.680080 8.275910 6.695028 4.929702 6.901388 5.200753 6.223684 1.090556 4.243084 6.431293 6.899680 5.438610 6.105598 5.087347 7.484155 9.252294 4.257343 5.474060 4.286015 8.510563 7.018282 8.193728 9.265866 7.468356 4.392368 7.802387 4.922715 6.711658 0.000000 2.087588 3.405187 2.700334 4.402248 4.065876 5.676462 5.968368 6.854837 4.057762 4.995884 5.034629 2.658738 7.347174 8.072467 4.881631 5.147511 7.108762 8.289635 6.054550 3.968886 6.437165 4.525947 5.776024 1.090667 4.598756 5.147896 5.992698 4.964592 6.013947 5.212323 7.804356 8.989591 4.892097 5.913787 4.342544 8.030725 6.380042 7.427291 9.334702 6.859838 3.142775 7.457579 4.278684 6.421534 1.789434 0.000000 2.025452 4.260313 3.734945 4.526376 4.397487 5.478749 5.345060 6.817317 4.433443 5.098102 5.713263 3.235400 6.617972 7.834411 4.485596 4.192916 7.425038 7.755327 5.361598 3.433391 5.398596 3.485082 4.565194 1.087458 4.588040 5.488208 6.036412 5.910147 6.537725 5.954605 6.854125 8.847862 4.011702 4.706894 3.362041 8.383760 6.912423 7.748072 8.722429 6.269054 3.023637 6.331693 3.133934 5.030608 1.790287 1.789360 0.000000 C20H23NO3 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 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4813,.1216,-.9154;1.7808,-.6615,1.8241;3.6367,-1.7721,-.5526;.2421,-1.0261,.2061;1.2083,-1.8527,-.55;-1.1297,-1.025,-.2463;-1.4771,-.2532,-1.3731;-2.0805,-1.8124,.4286;.6435,-.457,1.3746;-.2951,.5256,2.0595;1.3044,-3.2853,-.0346;2.579,-1.1775,-.6374;-2.8002,-.2907,-1.8182;-3.396,-1.8162,-.0519;-.3549,1.8264,1.2792;-.4731,.6151,-2.084;-1.764,-2.6054,1.6728;-3.755,-1.0671,-1.1658;-1.5711,2.3068,.7868;.8179,2.5398,1.0017;-1.6178,3.4772,.0291;.7743,3.7066,.2413;-.4449,4.1785,-.2493;3.7128,.879,-.9729;.8444,-1.876,-1.5805;.1133,.6926,3.0571;-1.2966,.1132,2.1693;1.6537,-3.3084,.9985;.3231,-3.7582,-.0914;1.9972,-3.857,-.654;-3.0821,.3068,-2.6783;-4.1391,-2.4183,.4601;.2154,.0174,-2.6893;-.9827,1.3127,-2.7503;.1315,1.1841,-1.3789;-2.2876,-3.5637,1.6552;-.7009,-2.7995,1.7985;-2.1062,-2.0648,2.5619;-4.7784,-1.0829,-1.524;-2.4816,1.7505,.9811;1.7701,2.1696,1.3667;-2.5685,3.8337,-.3518;1.6917,4.2436,.0265;-.4789,5.0837,-.8451;4.3454,.5127,-1.7822;4.2387,.8058,-.0202;3.408,1.9058,-1.1612; 0.2879907 0.2737020 0.1854959 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= 666 RedAO= T EigKep= 1.38D-06 NBF= 666 NBsUse= 663 1.00D-06 EigRej= 8.17D-07 NBFU= 663 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= 688 688 688 688 688 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1056.79755095530 -1056.79755096 1 1.052200196458e+03 -6.882990282195e+03 2.563216039529e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245756294 LenY= 4245279504 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. PT1416S 2022-07-12T04:33:40.000 -19.17602 -19.12467 -19.10727 -14.35905 -10.31633 -10.28791 -10.23127 -10.21863 -10.21608 -10.19078 -10.18900 -10.18885 -10.18128 -10.17508 -10.17471 -10.17431 -10.17345 -10.17320 -10.17313 -10.17080 -10.17018 -10.16100 -10.16050 -10.15641 -1.12114 -1.05623 -1.03254 -0.95786 -0.86372 -0.86127 -0.80203 -0.78791 -0.77862 -0.75538 -0.74842 -0.73358 -0.71034 -0.69608 -0.68027 -0.65166 -0.62623 -0.60910 -0.59436 -0.58235 -0.57884 -0.55537 -0.53226 -0.52256 -0.50991 -0.49903 -0.49003 -0.48390 -0.47462 -0.47293 -0.46123 -0.45179 -0.43934 -0.43660 -0.43083 -0.42655 -0.42556 -0.42041 -0.41386 -0.40965 -0.40519 -0.40382 -0.40021 -0.39438 -0.38160 -0.37787 -0.37440 -0.36982 -0.36154 -0.35897 -0.35074 -0.34823 -0.34678 -0.34359 -0.34105 -0.31811 -0.30236 -0.28521 -0.27283 -0.26153 -0.25145 -0.24819 -0.24350 -0.02671 -0.02461 -0.01909 -0.01200 -0.00833 0.00278 0.01043 0.01469 0.01571 0.02000 0.02991 0.03406 0.03594 0.03940 0.04169 0.04801 0.05369 0.05597 0.05980 0.06109 0.06439 0.06827 0.07331 0.08134 0.08362 0.08626 0.08899 0.08932 0.09496 0.09902 0.10074 0.10284 0.11157 0.11230 0.11293 0.11772 0.12089 0.12441 0.12822 0.13161 0.13321 0.13874 0.14141 0.14431 0.14538 0.14959 0.15043 0.15502 0.15588 0.15759 0.16389 0.16660 0.16915 0.17109 0.17319 0.17586 0.17630 0.18142 0.18293 0.18727 0.19055 0.19162 0.19540 0.19751 0.19904 0.20232 0.20385 0.20772 0.20811 0.21037 0.21194 0.21567 0.21630 0.22007 0.22032 0.22169 0.22783 0.23104 0.23230 0.23358 0.23739 0.23825 0.24174 0.24186 0.24680 0.24800 0.24983 0.25035 0.25298 0.25767 0.26088 0.26498 0.26658 0.27045 0.27374 0.27695 0.27803 0.28231 0.28446 0.28703 0.28975 0.29634 0.29820 0.30075 0.30170 0.30539 0.30775 0.31295 0.31390 0.31666 0.31991 0.32638 0.32881 0.33209 0.33324 0.33490 0.33875 0.34186 0.34607 0.34808 0.35433 0.35622 0.35728 0.36477 0.36695 0.36976 0.37552 0.37751 0.38085 0.38383 0.39248 0.39600 0.40269 0.41073 0.41341 0.41578 0.41805 0.42671 0.43693 0.44802 0.45832 0.46388 0.46999 0.48035 0.48898 0.49293 0.50477 0.51222 0.52033 0.52555 0.53263 0.53367 0.54123 0.54692 0.55009 0.55522 0.56267 0.56541 0.56849 0.57349 0.57649 0.58283 0.58474 0.59028 0.59775 0.60250 0.60784 0.61092 0.61545 0.62004 0.62388 0.62644 0.64089 0.64314 0.65445 0.65589 0.66020 0.66567 0.66689 0.67504 0.67694 0.68367 0.68823 0.69037 0.69396 0.69649 0.69989 0.70559 0.71142 0.71556 0.71840 0.72627 0.73097 0.73348 0.73578 0.74144 0.74215 0.74645 0.75082 0.75274 0.76379 0.76654 0.76980 0.77533 0.77707 0.77825 0.78725 0.79196 0.79378 0.79857 0.80182 0.80673 0.81849 0.82501 0.83155 0.83460 0.83863 0.84493 0.84721 0.85678 0.86228 0.87028 0.87750 0.88594 0.89318 0.89924 0.90536 0.91851 0.92625 0.93549 0.93914 0.95438 0.96852 0.97240 0.98104 0.98667 0.99162 1.00374 1.01518 1.01679 1.01806 1.02969 1.04260 1.05284 1.05782 1.06387 1.06873 1.07581 1.07670 1.09036 1.09671 1.10379 1.10533 1.11026 1.12772 1.13690 1.14251 1.14755 1.15949 1.16366 1.18286 1.19720 1.20004 1.21161 1.22107 1.23858 1.24293 1.25022 1.25925 1.26614 1.27220 1.29381 1.30309 1.32419 1.33568 1.34157 1.35962 1.36452 1.37100 1.38856 1.40290 1.40981 1.42643 1.44863 1.45241 1.46182 1.46773 1.47261 1.48483 1.49077 1.49656 1.50380 1.51198 1.52022 1.52482 1.52791 1.53977 1.54280 1.54791 1.55440 1.56017 1.56952 1.57217 1.57687 1.58116 1.58693 1.58810 1.59843 1.60194 1.60699 1.60890 1.61669 1.61870 1.62618 1.63175 1.63540 1.64653 1.65515 1.66547 1.66688 1.67280 1.67499 1.69189 1.69477 1.70020 1.70306 1.71234 1.72309 1.73531 1.74751 1.75372 1.76110 1.76817 1.77641 1.77720 1.77833 1.79569 1.80460 1.81036 1.81696 1.82694 1.83031 1.83594 1.84337 1.84932 1.85777 1.86364 1.87492 1.87583 1.88779 1.89074 1.89633 1.90705 1.91181 1.92105 1.92479 1.93440 1.94238 1.95048 1.95735 1.95841 1.96446 1.97199 1.97512 1.97586 1.98746 2.00022 2.00276 2.01506 2.02406 2.02745 2.05385 2.05932 2.07931 2.08458 2.09191 2.10159 2.11641 2.12713 2.13631 2.14026 2.15693 2.16304 2.19087 2.19669 2.20947 2.22518 2.23523 2.23718 2.24741 2.24985 2.26470 2.28098 2.28876 2.29393 2.32042 2.33884 2.35069 2.37371 2.38321 2.39582 2.40843 2.41750 2.43111 2.43816 2.44835 2.45927 2.46619 2.47529 2.48624 2.49218 2.50702 2.51839 2.52229 2.54464 2.55022 2.56007 2.57691 2.58424 2.58662 2.60301 2.60463 2.60586 2.62166 2.62386 2.62820 2.63241 2.64640 2.64822 2.66448 2.67361 2.69464 2.70392 2.71678 2.72804 2.73149 2.74157 2.74567 2.75132 2.75266 2.76190 2.77318 2.77510 2.78791 2.79183 2.79857 2.80405 2.80512 2.81131 2.81328 2.82929 2.83515 2.84157 2.85314 2.85804 2.86516 2.88248 2.88609 2.89592 2.90212 2.91211 2.91879 2.91952 2.94245 2.94329 2.95328 2.95833 2.97095 2.97379 2.99066 3.00694 3.01200 3.02663 3.04047 3.04428 3.05629 3.06121 3.07406 3.10599 3.11135 3.12790 3.13653 3.16510 3.16772 3.21083 3.21503 3.22853 3.23070 3.25549 3.26513 3.29403 3.29447 3.32577 3.34747 3.35508 3.38060 3.39813 3.42456 3.44352 3.46006 3.47985 3.49079 3.55442 3.56396 3.58831 3.59768 3.60441 3.64473 3.67606 3.70858 3.72728 3.73581 3.79126 3.80090 3.82165 3.83069 3.84006 3.84676 3.86178 3.87932 3.88366 3.90512 3.94921 4.00810 4.02559 4.04216 4.05538 4.09180 4.12817 4.13144 4.14920 4.16684 4.17389 4.20559 4.24718 4.32898 4.34743 4.35306 4.38227 4.85286 4.86148 4.90259 5.03433 5.09506 5.10775 5.19422 5.22465 5.31512 5.43363 5.63095 5.83556 5.88647 23.64903 23.67676 23.83363 23.85668 23.88792 23.93770 23.94287 23.95246 23.97572 23.99026 24.00484 24.01992 24.03140 24.03917 24.08592 24.10328 24.10694 24.11646 24.18967 24.19999 35.64178 49.92108 50.02540 50.05159 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.151414 -0.352146 -0.384188 0.452737 0.165240 0.236482 0.255490 0.060246 0.099655 -0.791049 -0.572603 -0.009733 -0.395059 -0.372605 1.055121 -0.630907 -0.686071 -0.221385 -0.276498 -0.467659 -0.399258 -0.304970 -0.191984 -0.288058 0.246024 0.214554 0.198802 0.196263 0.178092 0.174509 0.152186 0.158147 0.188371 0.164039 0.190096 0.178316 0.176509 0.199223 0.162090 0.160633 0.165473 0.163325 0.164441 0.162186 0.190733 0.189833 0.196770 -0.00000 -6.3925 1.9736 -3.0502 7.3528 -147.5500 -137.5911 -141.6773 19.3755 -8.8984 -6.1796 -5.2772 4.6817 0.5955 19.3755 -8.8984 -6.1796 -60.5403 -3.5407 -16.8298 -5.8799 61.8096 -24.9406 -6.3585 -5.9122 -19.6932 14.9979 -3820.6530 -3687.8034 -1362.5508 317.6281 -13.7790 61.9595 -161.2059 -52.8183 -20.1349 -1283.9666 -852.0192 -893.1134 -57.3091 -14.9575 1.7127 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-300 APULGAR 2022-07-12T00:00:00.000 0 Wavefunction benalaxyl CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1056.797551 RMSD=4.347e-09 Dipole=-2.4281986,-1.1852069,-1.0331862 Quadrupole=-15.043522,11.7231212,3.3204007,-1.1842582,-2.1115029,-9.643404 PG=C01 [X(C20H23N1O3)] 0 1.842271036 1.4819091444 -1.1702901403 0 1.7832798775 0.8973431479 1.7043286991 0 3.9358065645 0.8258644831 -0.6806714576 0 0.8364318058 -0.6121682034 0.3102589199 0 2.1121384716 -0.7591353308 -0.4242682145 0 -0.2206730813 -1.5467776802 0.0013158221 0 -0.9728159988 -1.3630140144 -1.1761477084 0 -0.4582645054 -2.6316084612 0.865201132 0 0.7778915013 0.2651219641 1.3482297625 0 -0.5752529184 0.5364123699 1.9893387817 0 3.0938348897 -1.7041029133 0.2617216691 0 2.7417372446 0.6005435324 -0.7360903878 0 -1.967965505 -2.2952193933 -1.4777109389 0 -1.4686943485 -3.5392297459 0.5235599452 0 -1.4435503812 1.3602290197 1.0555938205 0 -0.7454735327 -0.1892459845 -2.0914447647 0 0.2828849486 -2.8315528073 2.164346197 0 -2.215407593 -3.3778262869 -0.637113217 0 -2.6849994418 0.8813792338 0.6290047194 0 -0.9898996149 2.5935311115 0.5711501764 0 -3.4605376276 1.6179819721 -0.2666286978 0 -1.7607068977 3.3288427251 -0.3270302875 0 -2.9990279238 2.8419181181 -0.7504107716 0 2.3120119127 2.8217534601 -1.4494141309 0 1.851980913 -1.1749812603 -1.401218206 0 -0.3718424329 1.0840745156 2.9105782596 0 -1.0869320535 -0.3878622696 2.2518888678 0 3.3721869717 -1.3324509807 1.248766846 0 2.6370873154 -2.6892134341 0.3658739667 0 3.9956081903 -1.8062865816 -0.3438869575 0 -2.560339553 -2.1590473126 -2.3759299895 0 -1.6626107206 -4.3795098504 1.1817498665 0 0.1694650155 -0.3115188267 -2.6793115517 0 -1.5783445843 -0.0879046663 -2.7887945321 0 -0.6443737843 0.7392834021 -1.530915667 0 0.4877910004 -3.8922951501 2.3247723815 0 1.2262486857 -2.2913056247 2.2071692367 0 -0.330045682 -2.4886081014 3.0049603612 0 -2.993438435 -4.0911868387 -0.8857743786 0 -3.0355501241 -0.081340851 0.9846501845 0 -0.0216447316 2.9694574655 0.8841629753 0 -4.4188623775 1.2298854565 -0.5936635962 0 -1.3925009453 4.2778480554 -0.7009298005 0 -3.5971851329 3.4113321332 -1.4529928564 0 3.0379123258 2.8067787221 -2.2631436608 0 2.7589667145 3.2529008322 -0.5528107072 0 1.4252039225 3.3806756165 -1.7387956492 Gaussian 16 12-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C20H23NO3)] 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 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8423,1.4819,-1.1703;1.7833,.8973,1.7043;3.9358,.8259,-.6807;.8364,-.6122,.3103;2.1121,-.7591,-.4243;-.2207,-1.5468,.0013;-.9728,-1.363,-1.1761;-.4583,-2.6316,.8652;.7779,.2651,1.3482;-.5753,.5364,1.9893;3.0938,-1.7041,.2617;2.7417,.6005,-.7361;-1.968,-2.2952,-1.4777;-1.4687,-3.5392,.5236;-1.4436,1.3602,1.0556;-.7455,-.1892,-2.0914;.2829,-2.8316,2.1643;-2.2154,-3.3778,-.6371;-2.685,.8814,.629;-.9899,2.5935,.5712;-3.4605,1.618,-.2666;-1.7607,3.3288,-.327;-2.999,2.8419,-.7504;2.312,2.8218,-1.4494;1.852,-1.175,-1.4012;-.3718,1.0841,2.9106;-1.0869,-.3879,2.2519;3.3722,-1.3325,1.2488;2.6371,-2.6892,.3659;3.9956,-1.8063,-.3439;-2.5603,-2.159,-2.3759;-1.6626,-4.3795,1.1818;.1695,-.3115,-2.6793;-1.5783,-.0879,-2.7888;-.6444,.7393,-1.5309;.4878,-3.8923,2.3248;1.2262,-2.2913,2.2072;-.33,-2.4886,3.005;-2.9934,-4.0912,-.8858;-3.0356,-.0813,.9847;-.0216,2.9695,.8842;-4.4189,1.2299,-.5937;-1.3925,4.2778,-.7009;-3.5972,3.4113,-1.453;3.0379,2.8068,-2.2631;2.759,3.2529,-.5528;1.4252,3.3807,-1.7388; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/benalaxyl/w #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 benalaxyl CONF28 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 690 A 666 A 666 1048 690 87 87 2210.8258486427 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0639769562 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.934047 0.000000 2.247891 3.213519 0.000000 2.754795 2.262427 3.557528 0.000000 2.377321 2.717166 2.429760 1.479377 0.000000 3.847251 3.590238 4.834342 1.444442 2.498702 0.000000 4.002291 4.582840 5.397338 2.458974 3.232172 1.409223 0.000000 5.133879 4.264054 5.801009 2.462182 3.431597 1.406984 2.457885 0.000000 2.992727 1.239885 3.795168 1.360312 2.443577 2.468661 3.476821 3.186290 0.000000 4.089210 2.402952 5.249990 2.476166 3.837449 2.901317 3.712975 3.363589 1.521716 0.000000 3.710491 3.250568 2.828030 2.508096 1.525540 3.328442 4.326830 3.720466 3.228303 4.633225 0.000000 1.332056 2.638631 1.216405 2.489117 1.530475 3.732376 4.224585 4.821924 2.883329 4.293542 2.535941 0.000000 5.373929 5.864271 6.725397 3.727485 4.485147 2.408468 1.396521 2.807417 4.699045 4.688093 5.384874 5.578238 0.000000 6.248476 5.626076 7.050734 3.731862 4.631379 2.408352 2.805498 1.400523 4.494477 4.422398 4.924726 6.037564 2.408717 0.000000 3.970641 3.323786 5.677820 3.105510 4.395978 3.325300 3.552227 4.116042 2.493932 1.518056 5.532470 4.615613 4.478275 4.928325 0.000000 3.215231 4.688621 4.993507 2.906797 3.357112 2.549109 1.505717 3.845696 3.789255 4.148295 4.751050 3.823793 2.511231 4.310880 3.576596 0.000000 5.670753 4.045673 5.900395 2.944439 3.787084 2.565720 3.859053 1.508992 3.240443 3.479974 3.576669 5.122282 4.314923 2.502202 4.667006 5.113811 0.000000 6.353429 6.304675 7.450527 4.226121 5.062657 2.781959 2.427769 2.429268 5.115906 4.990954 5.638910 6.356926 1.392792 1.389530 5.090205 3.800372 3.793159 0.000000 4.908592 4.595878 6.749326 3.838328 5.178147 3.516084 3.350738 4.165960 3.590080 2.533879 6.341494 5.602841 3.878552 4.586099 1.397309 3.508396 4.995145 4.468154 0.000000 3.505640 3.442626 5.380919 3.698656 4.674812 4.249539 4.325227 5.260341 3.024967 2.532771 5.936522 4.427865 5.390207 6.151607 1.400542 3.859146 5.795670 6.214409 2.410015 0.000000 5.380976 5.648152 7.450154 4.875481 6.060549 4.536984 3.987771 5.324819 4.733105 3.818907 7.367171 6.302681 4.359775 5.584682 2.425479 3.737325 6.302477 5.161948 1.395064 2.785251 0.000000 4.135662 4.753783 6.232193 4.762650 5.632047 5.123591 4.832731 6.216490 4.317101 3.816875 7.017389 5.280431 5.744310 6.926702 2.426454 4.064579 6.952244 6.729213 2.785390 1.393397 2.412492 0.000000 5.046196 5.716431 7.222276 5.269391 6.260829 5.248333 4.687029 6.247013 5.030834 4.323918 7.669009 6.162820 5.289824 6.684607 2.806522 4.008096 7.173216 6.269938 2.417667 2.417605 1.394653 1.396347 0.000000 1.446979 3.732158 2.685377 4.131054 3.730099 5.253872 5.327011 6.539957 4.088606 5.038264 4.901286 2.372186 6.671013 7.658229 4.745036 4.338956 7.009743 7.719595 5.749348 3.877807 6.014181 4.254871 5.356879 0.000000 2.666925 3.734122 2.977398 2.068152 1.093179 2.530065 2.839981 3.549036 3.284361 4.507351 2.141854 2.094409 3.981554 4.507918 4.829466 2.862666 4.233148 4.688287 5.379090 5.115487 6.108256 5.872804 6.331771 4.023411 0.000000 4.659835 2.476784 5.614231 3.331490 4.548493 3.925308 4.801119 4.242327 2.105589 1.090867 5.176997 4.819375 5.764054 5.317507 2.160043 5.175054 4.039513 5.991111 3.255358 2.851908 4.463154 4.177324 4.836834 5.406675 5.351664 0.000000 4.877252 3.192130 5.941460 2.742183 4.187328 2.675550 3.565863 2.711554 2.172684 1.088592 4.813737 4.956175 4.280671 3.614413 2.148051 4.361260 2.802800 4.308094 2.607402 3.423887 4.000043 4.573696 4.806391 5.962726 4.754152 1.764036 0.000000 4.014113 2.775634 2.949360 2.798153 2.171511 3.809293 4.975962 4.062917 3.048360 4.429828 1.090809 2.841407 6.072712 5.369351 5.520794 5.423934 3.553784 6.241900 6.478785 5.907648 7.595236 7.110372 7.874925 5.065725 3.059125 4.755940 4.667145 0.000000 4.515506 3.922223 3.890720 2.749467 2.150604 3.099170 4.143433 3.135897 3.626256 4.833159 1.090829 3.470991 4.975997 4.195812 5.790104 4.871342 2.965979 5.002687 6.414279 6.411284 7.492197 7.485834 7.975293 5.811342 2.455994 5.455903 4.766717 1.777829 0.000000 4.016470 4.049592 2.654283 3.440090 2.156489 4.238341 5.057113 4.688287 4.184220 5.641361 1.091054 2.742052 6.090059 5.797772 6.447466 5.305340 4.596381 6.413457 7.266401 6.712002 8.205224 7.713948 8.408092 5.047320 2.472172 6.166065 5.880663 1.774745 1.768870 0.000000 5.838931 6.697542 7.347347 4.598533 5.253645 3.391196 2.143217 3.891910 5.557855 5.501058 6.255707 6.198099 1.084549 3.391701 5.040623 2.693471 5.399102 2.151252 4.276607 5.808491 4.418762 5.912220 5.276781 7.028984 4.624610 6.576817 5.169597 7.001183 5.900153 6.872706 0.000000 7.223055 6.323957 7.868088 4.604082 5.471301 3.390720 3.890340 2.146116 5.249416 5.099102 5.534260 6.919344 3.392674 1.084845 5.745303 5.395670 2.673316 2.148771 5.387742 7.031975 6.426527 7.855236 7.593963 8.635904 5.412308 5.874154 4.172512 5.885427 4.691499 6.400351 4.288759 0.000000 2.879550 4.825147 4.412882 3.077786 3.009910 2.977219 2.161007 4.282573 4.113853 4.803112 4.375032 3.350306 3.153969 4.833226 4.398418 1.094372 5.461177 4.388671 4.529451 4.510980 4.766648 4.744578 4.868693 3.990056 2.282531 5.786844 5.089312 5.170061 4.584293 4.725242 3.310171 5.900241 0.000000 4.096887 5.697314 5.973694 3.963601 4.434095 3.428746 2.143175 4.590936 4.774039 4.922045 5.809217 4.832252 2.596725 4.784910 4.110302 1.090982 5.960317 3.982357 3.720961 4.338847 3.579668 4.215175 3.841512 5.039338 3.856713 5.942393 5.073455 6.508345 5.872700 6.324505 2.329035 5.847239 1.765454 0.000000 2.620104 4.047875 4.659234 2.721972 3.326904 2.784480 2.157172 4.139918 3.246097 3.526773 4.812264 3.480911 3.311032 4.817266 2.777461 1.089303 5.221651 4.496401 2.974828 2.824235 3.209566 3.066163 3.251870 3.617118 3.148494 4.463185 3.971892 5.305797 5.110811 5.423873 3.575653 5.881956 1.756511 1.771666 0.000000 6.552263 5.000388 6.571342 3.865106 4.473524 3.376659 4.559285 2.148185 4.280410 4.566840 3.979426 5.885130 4.800028 2.682696 5.738458 5.893767 1.092198 4.042861 5.977474 6.879295 7.257259 8.014526 8.183171 7.915220 4.809139 5.083935 3.842670 4.003789 3.147088 4.876265 5.864457 2.483567 6.161505 6.700065 6.131855 0.000000 5.101359 3.275761 5.039651 2.563148 3.171247 2.741112 4.140585 2.180429 2.733884 3.359888 2.759973 4.395711 4.876614 3.413879 4.667725 5.175367 1.087950 4.595157 5.277726 5.607986 6.585452 6.850558 7.276691 6.379095 3.828600 3.800246 2.995981 2.538304 2.353543 3.796378 5.946473 3.709123 5.377178 6.138434 5.163040 1.767008 0.000000 6.157652 4.197911 6.539656 3.484697 4.551368 3.149744 4.377417 2.148362 3.399310 3.200369 4.456878 5.742314 4.776455 2.925350 4.455723 5.606513 1.095412 4.196427 4.748451 5.673357 6.112884 6.855048 7.045622 7.417672 5.089329 3.574173 2.356507 4.257633 3.976040 5.512860 5.834107 2.945392 6.107387 6.394468 5.576043 1.761207 1.759958 0.000000 7.384066 7.376388 8.499053 5.310553 6.114121 3.866416 3.407368 3.409309 6.179897 5.960585 6.638510 7.411274 2.151158 2.148424 5.990743 4.661773 4.650184 1.084457 5.207313 7.128973 5.761608 7.542457 6.934429 8.732367 5.678735 6.933137 5.214816 7.258655 5.935905 7.373004 2.478165 2.475659 5.244676 4.652982 5.409968 4.739845 5.532778 4.979933 0.000000 5.557037 4.969596 7.224689 3.965958 5.379884 3.322346 3.250632 3.627745 3.846370 2.728384 6.381641 6.066545 3.479112 3.824217 2.148865 3.836464 4.468485 3.764248 1.084527 3.392729 2.152675 3.869765 3.399590 6.553552 5.547646 3.487511 2.344560 6.534074 6.273970 7.360546 3.979471 4.516422 4.873368 4.045043 3.566402 5.360339 4.953930 4.146847 4.424831 0.000000 3.147659 2.867766 4.764989 3.727426 4.490816 4.606019 4.890799 5.618090 2.857979 2.729030 5.651178 3.984125 6.089617 6.677350 2.154256 4.399497 5.948389 6.885847 3.393911 1.084811 3.869986 2.149531 3.398957 3.303536 5.090168 2.789922 3.778506 5.491580 6.273598 6.360358 6.585950 7.535824 4.847647 5.026071 3.345754 7.029831 5.566257 5.863734 7.862375 4.289650 0.000000 6.292679 6.622531 8.364885 5.641662 6.829266 5.068397 4.351741 5.720643 5.630983 4.682536 8.110524 7.189614 4.383469 5.718054 3.404339 4.213202 6.797671 5.107652 2.150036 3.869639 1.084416 3.397426 2.153868 6.969291 6.764540 5.355310 4.670764 8.405984 8.128129 8.948969 4.256224 6.497256 5.270541 3.824096 3.919936 7.670023 7.218776 6.595128 5.516428 2.474660 4.954352 0.000000 4.301316 5.224813 6.348816 5.468355 6.142495 5.982691 5.676380 7.146059 5.001163 4.680147 7.539075 5.533148 6.643776 7.912767 3.405948 4.723040 7.846038 7.700039 3.869791 2.148767 3.397099 1.084430 2.155289 4.050167 6.383605 4.927974 5.530042 7.614396 8.118842 8.134857 6.753006 8.863819 5.236031 4.842883 3.710796 8.913002 7.646481 7.787642 8.522788 4.954121 2.470557 4.296562 0.000000 5.778432 6.725937 8.001693 6.241360 7.144750 6.172414 5.455120 7.193329 6.073449 5.408039 8.595212 6.971113 5.934619 7.533097 3.890781 4.637245 8.192295 6.976220 3.401097 3.400572 2.154585 2.155748 1.084272 5.938537 7.122525 5.904212 5.870383 8.852973 8.910168 9.279233 5.740731 8.448767 5.436095 4.254967 3.983091 9.181585 8.317594 8.084358 7.548115 4.296080 4.294420 2.484413 2.485373 0.000000 2.092646 4.578306 2.689694 4.812288 4.117555 5.890637 5.886822 7.182329 4.960820 6.024378 5.169732 2.699460 7.190696 8.267227 5.761079 4.829043 7.680080 8.275910 6.695028 4.929702 6.901388 5.200753 6.223684 1.090556 4.243084 6.431293 6.899680 5.438610 6.105598 5.087347 7.484155 9.252294 4.257343 5.474060 4.286015 8.510563 7.018282 8.193728 9.265866 7.468356 4.392368 7.802387 4.922715 6.711658 0.000000 2.087588 3.405187 2.700334 4.402248 4.065876 5.676462 5.968368 6.854837 4.057762 4.995884 5.034629 2.658738 7.347174 8.072467 4.881631 5.147511 7.108762 8.289635 6.054550 3.968886 6.437165 4.525947 5.776024 1.090667 4.598756 5.147896 5.992698 4.964592 6.013947 5.212323 7.804356 8.989591 4.892097 5.913787 4.342544 8.030725 6.380042 7.427291 9.334702 6.859838 3.142775 7.457579 4.278684 6.421534 1.789434 0.000000 2.025452 4.260313 3.734945 4.526376 4.397487 5.478749 5.345060 6.817317 4.433443 5.098102 5.713263 3.235400 6.617972 7.834411 4.485596 4.192916 7.425038 7.755327 5.361598 3.433391 5.398596 3.485082 4.565194 1.087458 4.588040 5.488208 6.036412 5.910147 6.537725 5.954605 6.854125 8.847862 4.011702 4.706894 3.362041 8.383760 6.912423 7.748072 8.722429 6.269054 3.023637 6.331693 3.133934 5.030608 1.790287 1.789360 0.000000 C20H23NO3 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 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4813,.1216,-.9154;1.7808,-.6615,1.8241;3.6367,-1.7721,-.5526;.2421,-1.0261,.2061;1.2083,-1.8527,-.55;-1.1297,-1.025,-.2463;-1.4771,-.2532,-1.3731;-2.0805,-1.8124,.4286;.6435,-.457,1.3746;-.2951,.5256,2.0595;1.3044,-3.2853,-.0346;2.579,-1.1775,-.6374;-2.8002,-.2907,-1.8182;-3.396,-1.8162,-.0519;-.3549,1.8264,1.2792;-.4731,.6151,-2.084;-1.764,-2.6054,1.6728;-3.755,-1.0671,-1.1658;-1.5711,2.3068,.7868;.8179,2.5398,1.0017;-1.6178,3.4772,.0291;.7743,3.7066,.2413;-.4449,4.1785,-.2493;3.7128,.879,-.9729;.8444,-1.876,-1.5805;.1133,.6926,3.0571;-1.2966,.1132,2.1693;1.6537,-3.3084,.9985;.3231,-3.7582,-.0914;1.9972,-3.857,-.654;-3.0821,.3068,-2.6783;-4.1391,-2.4183,.4601;.2154,.0174,-2.6893;-.9827,1.3127,-2.7503;.1315,1.1841,-1.3789;-2.2876,-3.5637,1.6552;-.7009,-2.7995,1.7985;-2.1062,-2.0648,2.5619;-4.7784,-1.0829,-1.524;-2.4816,1.7505,.9811;1.7701,2.1696,1.3667;-2.5685,3.8337,-.3518;1.6917,4.2436,.0265;-.4789,5.0837,-.8451;4.3454,.5127,-1.7822;4.2387,.8058,-.0202;3.408,1.9058,-1.1612; 0.2879907 0.2737020 0.1854959 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= 666 RedAO= T EigKep= 1.38D-06 NBF= 666 NBsUse= 663 1.00D-06 EigRej= 8.17D-07 NBFU= 663 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= 688 688 688 688 688 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1056.79755095530 -1056.79755096 1 1.052200196458e+03 -6.882990282195e+03 2.563216039529e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245756294 LenY= 4245279504 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 5.0229 246.84 0.0014 0.000 85 89 0.11675 85 91 0.11304 86 88 -0.23758 86 89 0.13413 86 90 0.28023 87 88 0.40167 87 89 0.30097 87 91 0.17163 -1056.61296136 2 Singlet-A 5.1607 240.24 0.0134 0.000 84 89 0.28192 85 88 -0.29169 85 90 -0.24812 86 88 0.36261 87 89 0.17408 87 91 -0.19769 3 Singlet-A 5.2178 237.62 0.0377 0.000 82 88 -0.12589 83 88 0.10038 85 90 0.16569 86 88 0.22033 86 89 -0.13373 87 88 0.39163 87 89 -0.38476 4 Singlet-A 5.3698 230.89 0.0702 0.000 83 88 -0.17079 85 88 0.52164 85 90 -0.10207 86 88 0.26440 86 89 0.15521 87 88 0.15788 87 90 -0.12069 87 91 -0.10761 5 Singlet-A 5.4251 228.54 0.0070 0.000 84 89 0.16612 85 90 -0.16376 86 88 -0.18293 86 89 0.40925 86 90 -0.18543 87 88 0.16553 87 89 -0.31863 87 90 0.16896 87 91 -0.10386 6 Singlet-A 5.4783 226.32 0.0067 0.000 84 89 0.11893 85 88 0.24149 86 88 -0.20106 86 89 -0.35640 87 90 0.47600 7 Singlet-A 5.5627 222.88 0.0236 0.000 83 89 -0.10910 84 89 -0.13189 84 90 0.11042 85 89 0.60733 87 88 -0.12494 8 Singlet-A 5.5836 222.05 0.0140 0.000 84 89 0.19183 84 91 -0.10549 85 90 -0.16100 85 91 0.11410 86 90 0.39945 87 88 -0.22912 87 89 -0.26970 87 91 0.29329 9 Singlet-A 5.6583 219.12 0.1263 0.000 84 88 -0.20683 85 89 -0.10231 85 90 0.29038 85 91 -0.20980 86 88 0.19920 86 89 0.23786 86 90 0.14727 86 91 -0.18302 87 90 0.34381 10 Singlet-A 5.7259 216.53 0.0218 0.000 82 88 -0.15140 83 88 0.26895 84 88 0.20552 84 89 -0.13235 85 88 0.12064 85 89 -0.13948 85 90 -0.26770 85 91 -0.24842 85 92 -0.12879 86 89 0.17453 86 91 0.12133 87 89 0.12745 87 92 -0.10671 PT68907.100S 2022-07-12T05:21:40.000 -19.17602 -19.12467 -19.10727 -14.35905 -10.31633 -10.28791 -10.23127 -10.21863 -10.21608 -10.19078 -10.18900 -10.18885 -10.18128 -10.17508 -10.17471 -10.17431 -10.17345 -10.17320 -10.17313 -10.17080 -10.17018 -10.16100 -10.16050 -10.15641 -1.12114 -1.05623 -1.03254 -0.95786 -0.86372 -0.86127 -0.80203 -0.78791 -0.77862 -0.75538 -0.74842 -0.73358 -0.71034 -0.69608 -0.68027 -0.65166 -0.62623 -0.60910 -0.59436 -0.58235 -0.57884 -0.55537 -0.53226 -0.52256 -0.50991 -0.49903 -0.49003 -0.48390 -0.47462 -0.47293 -0.46123 -0.45179 -0.43934 -0.43660 -0.43083 -0.42655 -0.42556 -0.42041 -0.41386 -0.40965 -0.40519 -0.40382 -0.40021 -0.39438 -0.38160 -0.37787 -0.37440 -0.36982 -0.36154 -0.35897 -0.35074 -0.34823 -0.34678 -0.34359 -0.34105 -0.31811 -0.30236 -0.28521 -0.27283 -0.26153 -0.25145 -0.24819 -0.24350 -0.02671 -0.02461 -0.01909 -0.01200 -0.00833 0.00278 0.01043 0.01469 0.01571 0.02000 0.02991 0.03406 0.03594 0.03940 0.04169 0.04801 0.05369 0.05597 0.05980 0.06109 0.06439 0.06827 0.07331 0.08134 0.08362 0.08626 0.08899 0.08932 0.09496 0.09902 0.10074 0.10284 0.11157 0.11230 0.11293 0.11772 0.12089 0.12441 0.12822 0.13161 0.13321 0.13874 0.14141 0.14431 0.14538 0.14959 0.15043 0.15502 0.15588 0.15759 0.16389 0.16660 0.16915 0.17109 0.17319 0.17586 0.17630 0.18142 0.18293 0.18727 0.19055 0.19162 0.19540 0.19751 0.19904 0.20232 0.20385 0.20772 0.20811 0.21037 0.21194 0.21567 0.21630 0.22007 0.22032 0.22169 0.22783 0.23104 0.23230 0.23358 0.23739 0.23825 0.24174 0.24186 0.24680 0.24800 0.24983 0.25035 0.25298 0.25767 0.26088 0.26498 0.26658 0.27045 0.27374 0.27695 0.27803 0.28231 0.28446 0.28703 0.28975 0.29634 0.29820 0.30075 0.30170 0.30539 0.30775 0.31295 0.31390 0.31666 0.31991 0.32638 0.32881 0.33209 0.33324 0.33490 0.33875 0.34186 0.34607 0.34808 0.35433 0.35622 0.35728 0.36477 0.36695 0.36976 0.37552 0.37751 0.38085 0.38383 0.39248 0.39600 0.40269 0.41073 0.41341 0.41578 0.41805 0.42671 0.43693 0.44802 0.45832 0.46388 0.46999 0.48035 0.48898 0.49293 0.50477 0.51222 0.52033 0.52555 0.53263 0.53367 0.54123 0.54692 0.55009 0.55522 0.56267 0.56541 0.56849 0.57349 0.57649 0.58283 0.58474 0.59028 0.59775 0.60250 0.60784 0.61092 0.61545 0.62004 0.62388 0.62644 0.64089 0.64314 0.65445 0.65589 0.66020 0.66567 0.66689 0.67504 0.67694 0.68367 0.68823 0.69037 0.69396 0.69649 0.69989 0.70559 0.71142 0.71556 0.71840 0.72627 0.73097 0.73348 0.73578 0.74144 0.74215 0.74645 0.75082 0.75274 0.76379 0.76654 0.76980 0.77533 0.77707 0.77825 0.78725 0.79196 0.79378 0.79857 0.80182 0.80673 0.81849 0.82501 0.83155 0.83460 0.83863 0.84493 0.84721 0.85678 0.86228 0.87028 0.87750 0.88594 0.89318 0.89924 0.90536 0.91851 0.92625 0.93549 0.93914 0.95438 0.96852 0.97240 0.98104 0.98667 0.99162 1.00374 1.01518 1.01679 1.01806 1.02969 1.04260 1.05284 1.05782 1.06387 1.06873 1.07581 1.07670 1.09036 1.09671 1.10379 1.10533 1.11026 1.12772 1.13690 1.14251 1.14755 1.15949 1.16366 1.18286 1.19720 1.20004 1.21161 1.22107 1.23858 1.24293 1.25022 1.25925 1.26614 1.27220 1.29381 1.30309 1.32419 1.33568 1.34157 1.35962 1.36452 1.37100 1.38856 1.40290 1.40981 1.42643 1.44863 1.45241 1.46182 1.46773 1.47261 1.48483 1.49077 1.49656 1.50380 1.51198 1.52022 1.52482 1.52791 1.53977 1.54280 1.54791 1.55440 1.56017 1.56952 1.57217 1.57687 1.58116 1.58693 1.58810 1.59843 1.60194 1.60699 1.60890 1.61669 1.61870 1.62618 1.63175 1.63540 1.64653 1.65515 1.66547 1.66688 1.67280 1.67499 1.69189 1.69477 1.70020 1.70306 1.71234 1.72309 1.73531 1.74751 1.75372 1.76110 1.76817 1.77641 1.77720 1.77833 1.79569 1.80460 1.81036 1.81696 1.82694 1.83031 1.83594 1.84337 1.84932 1.85777 1.86364 1.87492 1.87583 1.88779 1.89074 1.89633 1.90705 1.91181 1.92105 1.92479 1.93440 1.94238 1.95048 1.95735 1.95841 1.96446 1.97199 1.97512 1.97586 1.98746 2.00022 2.00276 2.01506 2.02406 2.02745 2.05385 2.05932 2.07931 2.08458 2.09191 2.10159 2.11641 2.12713 2.13631 2.14026 2.15693 2.16304 2.19087 2.19669 2.20947 2.22518 2.23523 2.23718 2.24741 2.24985 2.26470 2.28098 2.28876 2.29393 2.32042 2.33884 2.35069 2.37371 2.38321 2.39582 2.40843 2.41750 2.43111 2.43816 2.44835 2.45927 2.46619 2.47529 2.48624 2.49218 2.50702 2.51839 2.52229 2.54464 2.55022 2.56007 2.57691 2.58424 2.58662 2.60301 2.60463 2.60586 2.62166 2.62386 2.62820 2.63241 2.64640 2.64822 2.66448 2.67361 2.69464 2.70392 2.71678 2.72804 2.73149 2.74157 2.74567 2.75132 2.75266 2.76190 2.77318 2.77510 2.78791 2.79183 2.79857 2.80405 2.80512 2.81131 2.81328 2.82929 2.83515 2.84157 2.85314 2.85804 2.86516 2.88248 2.88609 2.89592 2.90212 2.91211 2.91879 2.91952 2.94245 2.94329 2.95328 2.95833 2.97095 2.97379 2.99066 3.00694 3.01200 3.02663 3.04047 3.04428 3.05629 3.06121 3.07406 3.10599 3.11135 3.12790 3.13653 3.16510 3.16772 3.21083 3.21503 3.22853 3.23070 3.25549 3.26513 3.29403 3.29447 3.32577 3.34747 3.35508 3.38060 3.39813 3.42456 3.44352 3.46006 3.47985 3.49079 3.55442 3.56396 3.58831 3.59768 3.60441 3.64473 3.67606 3.70858 3.72728 3.73581 3.79126 3.80090 3.82165 3.83069 3.84006 3.84676 3.86178 3.87932 3.88366 3.90512 3.94921 4.00810 4.02559 4.04216 4.05538 4.09180 4.12817 4.13144 4.14920 4.16684 4.17389 4.20559 4.24718 4.32898 4.34743 4.35306 4.38227 4.85286 4.86148 4.90259 5.03433 5.09506 5.10775 5.19422 5.22465 5.31512 5.43363 5.63095 5.83556 5.88647 23.64903 23.67676 23.83363 23.85668 23.88792 23.93770 23.94287 23.95246 23.97572 23.99026 24.00484 24.01992 24.03140 24.03917 24.08592 24.10328 24.10694 24.11646 24.18967 24.19999 35.64178 49.92108 50.02540 50.05159 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.151414 -0.352146 -0.384188 0.452737 0.165240 0.236482 0.255490 0.060246 0.099655 -0.791049 -0.572603 -0.009733 -0.395059 -0.372605 1.055121 -0.630907 -0.686071 -0.221385 -0.276498 -0.467659 -0.399258 -0.304970 -0.191984 -0.288058 0.246024 0.214554 0.198802 0.196263 0.178092 0.174509 0.152186 0.158147 0.188371 0.164039 0.190096 0.178316 0.176509 0.199223 0.162090 0.160633 0.165473 0.163325 0.164441 0.162186 0.190733 0.189833 0.196770 -0.00000 -6.3925 1.9736 -3.0502 7.3528 -147.5500 -137.5911 -141.6773 19.3755 -8.8984 -6.1796 -5.2772 4.6817 0.5955 19.3755 -8.8984 -6.1796 -60.5403 -3.5407 -16.8298 -5.8799 61.8096 -24.9406 -6.3585 -5.9122 -19.6932 14.9979 -3820.6530 -3687.8034 -1362.5508 317.6281 -13.7790 61.9595 -161.2059 -52.8183 -20.1349 -1283.9666 -852.0192 -893.1134 -57.3091 -14.9575 1.7127 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-300 APULGAR 2022-07-12T00:00:00.000 0 Electronic spectrum benalaxyl CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1056.797551 RMSD=4.347e-09 PG=C01 [X(C20H23N1O3)] 0 1.842271036 1.4819091444 -1.1702901403 0 1.7832798775 0.8973431479 1.7043286991 0 3.9358065645 0.8258644831 -0.6806714576 0 0.8364318058 -0.6121682034 0.3102589199 0 2.1121384716 -0.7591353308 -0.4242682145 0 -0.2206730813 -1.5467776802 0.0013158221 0 -0.9728159988 -1.3630140144 -1.1761477084 0 -0.4582645054 -2.6316084612 0.865201132 0 0.7778915013 0.2651219641 1.3482297625 0 -0.5752529184 0.5364123699 1.9893387817 0 3.0938348897 -1.7041029133 0.2617216691 0 2.7417372446 0.6005435324 -0.7360903878 0 -1.967965505 -2.2952193933 -1.4777109389 0 -1.4686943485 -3.5392297459 0.5235599452 0 -1.4435503812 1.3602290197 1.0555938205 0 -0.7454735327 -0.1892459845 -2.0914447647 0 0.2828849486 -2.8315528073 2.164346197 0 -2.215407593 -3.3778262869 -0.637113217 0 -2.6849994418 0.8813792338 0.6290047194 0 -0.9898996149 2.5935311115 0.5711501764 0 -3.4605376276 1.6179819721 -0.2666286978 0 -1.7607068977 3.3288427251 -0.3270302875 0 -2.9990279238 2.8419181181 -0.7504107716 0 2.3120119127 2.8217534601 -1.4494141309 0 1.851980913 -1.1749812603 -1.401218206 0 -0.3718424329 1.0840745156 2.9105782596 0 -1.0869320535 -0.3878622696 2.2518888678 0 3.3721869717 -1.3324509807 1.248766846 0 2.6370873154 -2.6892134341 0.3658739667 0 3.9956081903 -1.8062865816 -0.3438869575 0 -2.560339553 -2.1590473126 -2.3759299895 0 -1.6626107206 -4.3795098504 1.1817498665 0 0.1694650155 -0.3115188267 -2.6793115517 0 -1.5783445843 -0.0879046663 -2.7887945321 0 -0.6443737843 0.7392834021 -1.530915667 0 0.4877910004 -3.8922951501 2.3247723815 0 1.2262486857 -2.2913056247 2.2071692367 0 -0.330045682 -2.4886081014 3.0049603612 0 -2.993438435 -4.0911868387 -0.8857743786 0 -3.0355501241 -0.081340851 0.9846501845 0 -0.0216447316 2.9694574655 0.8841629753 0 -4.4188623775 1.2298854565 -0.5936635962 0 -1.3925009453 4.2778480554 -0.7009298005 0 -3.5971851329 3.4113321332 -1.4529928564 0 3.0379123258 2.8067787221 -2.2631436608 0 2.7589667145 3.2529008322 -0.5528107072 0 1.4252039225 3.3806756165 -1.7387956492 Gaussian 16 12-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C20H23NO3)] 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 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8423,1.4819,-1.1703;1.7833,.8973,1.7043;3.9358,.8259,-.6807;.8364,-.6122,.3103;2.1121,-.7591,-.4243;-.2207,-1.5468,.0013;-.9728,-1.363,-1.1761;-.4583,-2.6316,.8652;.7779,.2651,1.3482;-.5753,.5364,1.9893;3.0938,-1.7041,.2617;2.7417,.6005,-.7361;-1.968,-2.2952,-1.4777;-1.4687,-3.5392,.5236;-1.4436,1.3602,1.0556;-.7455,-.1892,-2.0914;.2829,-2.8316,2.1643;-2.2154,-3.3778,-.6371;-2.685,.8814,.629;-.9899,2.5935,.5712;-3.4605,1.618,-.2666;-1.7607,3.3288,-.327;-2.999,2.8419,-.7504;2.312,2.8218,-1.4494;1.852,-1.175,-1.4012;-.3718,1.0841,2.9106;-1.0869,-.3879,2.2519;3.3722,-1.3325,1.2488;2.6371,-2.6892,.3659;3.9956,-1.8063,-.3439;-2.5603,-2.159,-2.3759;-1.6626,-4.3795,1.1818;.1695,-.3115,-2.6793;-1.5783,-.0879,-2.7888;-.6444,.7393,-1.5309;.4878,-3.8923,2.3248;1.2262,-2.2913,2.2072;-.33,-2.4886,3.005;-2.9934,-4.0912,-.8858;-3.0356,-.0813,.9847;-.0216,2.9695,.8842;-4.4189,1.2299,-.5937;-1.3925,4.2778,-.7009;-3.5972,3.4113,-1.453;3.0379,2.8068,-2.2631;2.759,3.2529,-.5528;1.4252,3.3807,-1.7388; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/benalaxyl/w #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 benalaxyl CONF28 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1287 A 1143 A 1143 1645 1287 87 87 2210.8258486427 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0639769562 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.934047 0.000000 2.247891 3.213519 0.000000 2.754795 2.262427 3.557528 0.000000 2.377321 2.717166 2.429760 1.479377 0.000000 3.847251 3.590238 4.834342 1.444442 2.498702 0.000000 4.002291 4.582840 5.397338 2.458974 3.232172 1.409223 0.000000 5.133879 4.264054 5.801009 2.462182 3.431597 1.406984 2.457885 0.000000 2.992727 1.239885 3.795168 1.360312 2.443577 2.468661 3.476821 3.186290 0.000000 4.089210 2.402952 5.249990 2.476166 3.837449 2.901317 3.712975 3.363589 1.521716 0.000000 3.710491 3.250568 2.828030 2.508096 1.525540 3.328442 4.326830 3.720466 3.228303 4.633225 0.000000 1.332056 2.638631 1.216405 2.489117 1.530475 3.732376 4.224585 4.821924 2.883329 4.293542 2.535941 0.000000 5.373929 5.864271 6.725397 3.727485 4.485147 2.408468 1.396521 2.807417 4.699045 4.688093 5.384874 5.578238 0.000000 6.248476 5.626076 7.050734 3.731862 4.631379 2.408352 2.805498 1.400523 4.494477 4.422398 4.924726 6.037564 2.408717 0.000000 3.970641 3.323786 5.677820 3.105510 4.395978 3.325300 3.552227 4.116042 2.493932 1.518056 5.532470 4.615613 4.478275 4.928325 0.000000 3.215231 4.688621 4.993507 2.906797 3.357112 2.549109 1.505717 3.845696 3.789255 4.148295 4.751050 3.823793 2.511231 4.310880 3.576596 0.000000 5.670753 4.045673 5.900395 2.944439 3.787084 2.565720 3.859053 1.508992 3.240443 3.479974 3.576669 5.122282 4.314923 2.502202 4.667006 5.113811 0.000000 6.353429 6.304675 7.450527 4.226121 5.062657 2.781959 2.427769 2.429268 5.115906 4.990954 5.638910 6.356926 1.392792 1.389530 5.090205 3.800372 3.793159 0.000000 4.908592 4.595878 6.749326 3.838328 5.178147 3.516084 3.350738 4.165960 3.590080 2.533879 6.341494 5.602841 3.878552 4.586099 1.397309 3.508396 4.995145 4.468154 0.000000 3.505640 3.442626 5.380919 3.698656 4.674812 4.249539 4.325227 5.260341 3.024967 2.532771 5.936522 4.427865 5.390207 6.151607 1.400542 3.859146 5.795670 6.214409 2.410015 0.000000 5.380976 5.648152 7.450154 4.875481 6.060549 4.536984 3.987771 5.324819 4.733105 3.818907 7.367171 6.302681 4.359775 5.584682 2.425479 3.737325 6.302477 5.161948 1.395064 2.785251 0.000000 4.135662 4.753783 6.232193 4.762650 5.632047 5.123591 4.832731 6.216490 4.317101 3.816875 7.017389 5.280431 5.744310 6.926702 2.426454 4.064579 6.952244 6.729213 2.785390 1.393397 2.412492 0.000000 5.046196 5.716431 7.222276 5.269391 6.260829 5.248333 4.687029 6.247013 5.030834 4.323918 7.669009 6.162820 5.289824 6.684607 2.806522 4.008096 7.173216 6.269938 2.417667 2.417605 1.394653 1.396347 0.000000 1.446979 3.732158 2.685377 4.131054 3.730099 5.253872 5.327011 6.539957 4.088606 5.038264 4.901286 2.372186 6.671013 7.658229 4.745036 4.338956 7.009743 7.719595 5.749348 3.877807 6.014181 4.254871 5.356879 0.000000 2.666925 3.734122 2.977398 2.068152 1.093179 2.530065 2.839981 3.549036 3.284361 4.507351 2.141854 2.094409 3.981554 4.507918 4.829466 2.862666 4.233148 4.688287 5.379090 5.115487 6.108256 5.872804 6.331771 4.023411 0.000000 4.659835 2.476784 5.614231 3.331490 4.548493 3.925308 4.801119 4.242327 2.105589 1.090867 5.176997 4.819375 5.764054 5.317507 2.160043 5.175054 4.039513 5.991111 3.255358 2.851908 4.463154 4.177324 4.836834 5.406675 5.351664 0.000000 4.877252 3.192130 5.941460 2.742183 4.187328 2.675550 3.565863 2.711554 2.172684 1.088592 4.813737 4.956175 4.280671 3.614413 2.148051 4.361260 2.802800 4.308094 2.607402 3.423887 4.000043 4.573696 4.806391 5.962726 4.754152 1.764036 0.000000 4.014113 2.775634 2.949360 2.798153 2.171511 3.809293 4.975962 4.062917 3.048360 4.429828 1.090809 2.841407 6.072712 5.369351 5.520794 5.423934 3.553784 6.241900 6.478785 5.907648 7.595236 7.110372 7.874925 5.065725 3.059125 4.755940 4.667145 0.000000 4.515506 3.922223 3.890720 2.749467 2.150604 3.099170 4.143433 3.135897 3.626256 4.833159 1.090829 3.470991 4.975997 4.195812 5.790104 4.871342 2.965979 5.002687 6.414279 6.411284 7.492197 7.485834 7.975293 5.811342 2.455994 5.455903 4.766717 1.777829 0.000000 4.016470 4.049592 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4.766648 4.744578 4.868693 3.990056 2.282531 5.786844 5.089312 5.170061 4.584293 4.725242 3.310171 5.900241 0.000000 4.096887 5.697314 5.973694 3.963601 4.434095 3.428746 2.143175 4.590936 4.774039 4.922045 5.809217 4.832252 2.596725 4.784910 4.110302 1.090982 5.960317 3.982357 3.720961 4.338847 3.579668 4.215175 3.841512 5.039338 3.856713 5.942393 5.073455 6.508345 5.872700 6.324505 2.329035 5.847239 1.765454 0.000000 2.620104 4.047875 4.659234 2.721972 3.326904 2.784480 2.157172 4.139918 3.246097 3.526773 4.812264 3.480911 3.311032 4.817266 2.777461 1.089303 5.221651 4.496401 2.974828 2.824235 3.209566 3.066163 3.251870 3.617118 3.148494 4.463185 3.971892 5.305797 5.110811 5.423873 3.575653 5.881956 1.756511 1.771666 0.000000 6.552263 5.000388 6.571342 3.865106 4.473524 3.376659 4.559285 2.148185 4.280410 4.566840 3.979426 5.885130 4.800028 2.682696 5.738458 5.893767 1.092198 4.042861 5.977474 6.879295 7.257259 8.014526 8.183171 7.915220 4.809139 5.083935 3.842670 4.003789 3.147088 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7.373004 2.478165 2.475659 5.244676 4.652982 5.409968 4.739845 5.532778 4.979933 0.000000 5.557037 4.969596 7.224689 3.965958 5.379884 3.322346 3.250632 3.627745 3.846370 2.728384 6.381641 6.066545 3.479112 3.824217 2.148865 3.836464 4.468485 3.764248 1.084527 3.392729 2.152675 3.869765 3.399590 6.553552 5.547646 3.487511 2.344560 6.534074 6.273970 7.360546 3.979471 4.516422 4.873368 4.045043 3.566402 5.360339 4.953930 4.146847 4.424831 0.000000 3.147659 2.867766 4.764989 3.727426 4.490816 4.606019 4.890799 5.618090 2.857979 2.729030 5.651178 3.984125 6.089617 6.677350 2.154256 4.399497 5.948389 6.885847 3.393911 1.084811 3.869986 2.149531 3.398957 3.303536 5.090168 2.789922 3.778506 5.491580 6.273598 6.360358 6.585950 7.535824 4.847647 5.026071 3.345754 7.029831 5.566257 5.863734 7.862375 4.289650 0.000000 6.292679 6.622531 8.364885 5.641662 6.829266 5.068397 4.351741 5.720643 5.630983 4.682536 8.110524 7.189614 4.383469 5.718054 3.404339 4.213202 6.797671 5.107652 2.150036 3.869639 1.084416 3.397426 2.153868 6.969291 6.764540 5.355310 4.670764 8.405984 8.128129 8.948969 4.256224 6.497256 5.270541 3.824096 3.919936 7.670023 7.218776 6.595128 5.516428 2.474660 4.954352 0.000000 4.301316 5.224813 6.348816 5.468355 6.142495 5.982691 5.676380 7.146059 5.001163 4.680147 7.539075 5.533148 6.643776 7.912767 3.405948 4.723040 7.846038 7.700039 3.869791 2.148767 3.397099 1.084430 2.155289 4.050167 6.383605 4.927974 5.530042 7.614396 8.118842 8.134857 6.753006 8.863819 5.236031 4.842883 3.710796 8.913002 7.646481 7.787642 8.522788 4.954121 2.470557 4.296562 0.000000 5.778432 6.725937 8.001693 6.241360 7.144750 6.172414 5.455120 7.193329 6.073449 5.408039 8.595212 6.971113 5.934619 7.533097 3.890781 4.637245 8.192295 6.976220 3.401097 3.400572 2.154585 2.155748 1.084272 5.938537 7.122525 5.904212 5.870383 8.852973 8.910168 9.279233 5.740731 8.448767 5.436095 4.254967 3.983091 9.181585 8.317594 8.084358 7.548115 4.296080 4.294420 2.484413 2.485373 0.000000 2.092646 4.578306 2.689694 4.812288 4.117555 5.890637 5.886822 7.182329 4.960820 6.024378 5.169732 2.699460 7.190696 8.267227 5.761079 4.829043 7.680080 8.275910 6.695028 4.929702 6.901388 5.200753 6.223684 1.090556 4.243084 6.431293 6.899680 5.438610 6.105598 5.087347 7.484155 9.252294 4.257343 5.474060 4.286015 8.510563 7.018282 8.193728 9.265866 7.468356 4.392368 7.802387 4.922715 6.711658 0.000000 2.087588 3.405187 2.700334 4.402248 4.065876 5.676462 5.968368 6.854837 4.057762 4.995884 5.034629 2.658738 7.347174 8.072467 4.881631 5.147511 7.108762 8.289635 6.054550 3.968886 6.437165 4.525947 5.776024 1.090667 4.598756 5.147896 5.992698 4.964592 6.013947 5.212323 7.804356 8.989591 4.892097 5.913787 4.342544 8.030725 6.380042 7.427291 9.334702 6.859838 3.142775 7.457579 4.278684 6.421534 1.789434 0.000000 2.025452 4.260313 3.734945 4.526376 4.397487 5.478749 5.345060 6.817317 4.433443 5.098102 5.713263 3.235400 6.617972 7.834411 4.485596 4.192916 7.425038 7.755327 5.361598 3.433391 5.398596 3.485082 4.565194 1.087458 4.588040 5.488208 6.036412 5.910147 6.537725 5.954605 6.854125 8.847862 4.011702 4.706894 3.362041 8.383760 6.912423 7.748072 8.722429 6.269054 3.023637 6.331693 3.133934 5.030608 1.790287 1.789360 0.000000 C20H23NO3 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 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4813,.1216,-.9154;1.7808,-.6615,1.8241;3.6367,-1.7721,-.5526;.2421,-1.0261,.2061;1.2083,-1.8527,-.55;-1.1297,-1.025,-.2463;-1.4771,-.2532,-1.3731;-2.0805,-1.8124,.4286;.6435,-.457,1.3746;-.2951,.5256,2.0595;1.3044,-3.2853,-.0346;2.579,-1.1775,-.6374;-2.8002,-.2907,-1.8182;-3.396,-1.8162,-.0519;-.3549,1.8264,1.2792;-.4731,.6151,-2.084;-1.764,-2.6054,1.6728;-3.755,-1.0671,-1.1658;-1.5711,2.3068,.7868;.8179,2.5398,1.0017;-1.6178,3.4772,.0291;.7743,3.7066,.2413;-.4449,4.1785,-.2493;3.7128,.879,-.9729;.8444,-1.876,-1.5805;.1133,.6926,3.0571;-1.2966,.1132,2.1693;1.6537,-3.3084,.9985;.3231,-3.7582,-.0914;1.9972,-3.857,-.654;-3.0821,.3068,-2.6783;-4.1391,-2.4183,.4601;.2154,.0174,-2.6893;-.9827,1.3127,-2.7503;.1315,1.1841,-1.3789;-2.2876,-3.5637,1.6552;-.7009,-2.7995,1.7985;-2.1062,-2.0648,2.5619;-4.7784,-1.0829,-1.524;-2.4816,1.7505,.9811;1.7701,2.1696,1.3667;-2.5685,3.8337,-.3518;1.6917,4.2436,.0265;-.4789,5.0837,-.8451;4.3454,.5127,-1.7822;4.2387,.8058,-.0202;3.408,1.9058,-1.1612; 0.2879907 0.2737020 0.1854959 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= 1143 RedAO= T EigKep= 1.09D-06 NBF= 1143 NBsUse= 1138 1.00D-06 EigRej= 8.44D-07 NBFU= 1138 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= 1276 1276 1276 1276 1276 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1056.80376252260 -1056.86782421391 -0.064061691307 -1056.86785402840 -0.000029814495 -1056.86805917517 -0.000205146770 -1056.86808407652 -0.000024901346 -1056.86808903493 -0.000004958414 -1056.86808927544 -0.000000240511 -1056.86808930359 -0.000000028145 -1056.86808930494 -0.000000001354 -1056.86808930530 -0.000000000353 -1056.86808930557 -0.000000000271 -1056.86808930523 0.000000000336 -1056.86808931 12 1.051915461764e+03 -6.882999990999e+03 2.563439944678e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243377274 LenY= 4241719618 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.42192 0.43159 0.43523 0.44109 0.44629 0.44824 0.45099 0.45364 0.45686 0.46118 0.46394 0.46749 0.47033 0.47371 0.47620 0.48197 0.48670 0.48795 0.49152 0.49459 0.50144 0.50413 0.50593 0.51089 0.51429 0.51707 0.51769 0.52147 0.53065 0.53140 0.53616 0.53970 0.54035 0.54392 0.54720 0.55127 0.55486 0.55946 0.56210 0.56294 0.56863 0.57110 0.57656 0.57876 0.58137 0.58316 0.58785 0.59042 0.59491 0.59586 0.59757 0.59803 0.60434 0.60864 0.60961 0.61353 0.61674 0.61957 0.62186 0.62778 0.62902 0.62930 0.63765 0.64130 0.64560 0.64710 0.64914 0.65231 0.65770 0.66163 0.66453 0.67153 0.67391 0.67495 0.67752 0.68317 0.68375 0.69019 0.69362 0.69402 0.69836 0.70176 0.70632 0.71102 0.71406 0.72153 0.72347 0.72484 0.73029 0.73444 0.74039 0.74514 0.75264 0.75697 0.76128 0.76226 0.76827 0.77098 0.77637 0.77887 0.78319 0.78691 0.79741 0.80095 0.80564 0.81064 0.81643 0.81958 0.82118 0.82764 0.82980 0.83327 0.83933 0.84780 0.85034 0.85598 0.86169 0.86395 0.86838 0.87376 0.87580 0.88473 0.88902 0.90284 0.90345 0.90424 0.90780 0.91606 0.91864 0.92060 0.92664 0.93778 0.94208 0.94688 0.95329 0.95773 0.96541 0.97080 0.97634 0.97884 0.98759 0.99306 0.99678 1.00139 1.01277 1.01289 1.01832 1.02135 1.02470 1.02871 1.03567 1.03797 1.04417 1.04790 1.05508 1.06253 1.06668 1.07224 1.07558 1.08093 1.08384 1.08978 1.09137 1.09637 1.09929 1.10289 1.11034 1.11608 1.12171 1.12839 1.13090 1.13534 1.13828 1.14304 1.15365 1.15606 1.16103 1.16369 1.16820 1.17096 1.17268 1.17550 1.17871 1.18155 1.18587 1.19277 1.20258 1.20428 1.21031 1.21273 1.21689 1.22086 1.22662 1.22856 1.23063 1.23407 1.23509 1.23848 1.24167 1.24813 1.25181 1.25482 1.25780 1.26240 1.26355 1.27054 1.27277 1.27689 1.28015 1.29018 1.29149 1.29714 1.30123 1.30353 1.30842 1.31192 1.31423 1.31917 1.32704 1.33178 1.33392 1.33890 1.33976 1.35021 1.35508 1.35808 1.36052 1.36428 1.36741 1.37285 1.38132 1.38212 1.38705 1.39194 1.39515 1.40121 1.40378 1.40490 1.40908 1.41173 1.41492 1.41577 1.42567 1.42732 1.43129 1.43529 1.44091 1.44462 1.45147 1.45797 1.45985 1.46775 1.46991 1.47604 1.47966 1.48225 1.48616 1.48704 1.48980 1.49987 1.50585 1.50823 1.51353 1.52029 1.52510 1.52542 1.53008 1.53800 1.54287 1.55056 1.55696 1.56388 1.56688 1.57495 1.57962 1.58046 1.59019 1.59148 1.59898 1.60870 1.61527 1.62329 1.63527 1.64014 1.64072 1.64316 1.64616 1.65811 1.66153 1.66676 1.67620 1.68272 1.69255 1.70019 1.70862 1.71502 1.71746 1.72179 1.72783 1.73078 1.73988 1.74549 1.75126 1.75279 1.77190 1.77935 1.78785 1.78997 1.79757 1.80164 1.81400 1.82475 1.82712 1.83240 1.84489 1.85508 1.86682 1.87730 1.88012 1.89284 1.89958 1.90247 1.91482 1.91788 1.92441 1.92943 1.93860 1.95043 1.95426 1.96573 1.97926 1.98448 1.99193 1.99562 2.01161 2.01448 2.02552 2.03113 2.03480 2.04333 2.04408 2.05500 2.06115 2.06456 2.07221 2.07680 2.08426 2.09164 2.09603 2.10323 2.10818 2.11541 2.12682 2.13665 2.13894 2.14764 2.15322 2.15526 2.16741 2.18031 2.18625 2.19485 2.19903 2.21285 2.22535 2.22862 2.23387 2.23561 2.24875 2.25885 2.27223 2.29188 2.29687 2.30227 2.31343 2.31371 2.32710 2.33681 2.35732 2.36255 2.37050 2.38793 2.39440 2.41464 2.42500 2.43037 2.43994 2.45073 2.46354 2.47800 2.48666 2.49047 2.49327 2.50374 2.51378 2.51508 2.52720 2.53562 2.54731 2.55333 2.56468 2.59076 2.60399 2.61491 2.64734 2.65820 2.66959 2.67232 2.68268 2.72000 2.72635 2.73459 2.75286 2.76570 2.77488 2.78624 2.79387 2.80132 2.80858 2.80984 2.81683 2.82278 2.82811 2.83525 2.84033 2.84568 2.85404 2.85993 2.86745 2.87670 2.87933 2.88875 2.89608 2.90616 2.90865 2.90994 2.91144 2.92277 2.93240 2.93833 2.94615 2.94684 2.95423 2.95952 2.96684 2.96930 2.97536 2.98089 2.98158 2.99312 2.99688 3.00176 3.00924 3.01901 3.02304 3.03025 3.03779 3.03947 3.04544 3.06204 3.06646 3.07108 3.08318 3.08702 3.10005 3.11180 3.11429 3.11909 3.12906 3.13713 3.14604 3.15032 3.15978 3.16597 3.17540 3.17723 3.18169 3.19248 3.19779 3.20635 3.21418 3.21868 3.23081 3.23939 3.24399 3.25297 3.25834 3.26664 3.26809 3.27253 3.27769 3.28280 3.28638 3.29342 3.30452 3.30798 3.31140 3.31391 3.32603 3.33134 3.33819 3.34407 3.34730 3.35391 3.36087 3.36607 3.37255 3.37978 3.38378 3.39142 3.39847 3.40732 3.41662 3.42406 3.42763 3.42939 3.44265 3.44574 3.45219 3.46751 3.47229 3.48419 3.48570 3.49380 3.49615 3.50905 3.52318 3.52719 3.53870 3.54033 3.55540 3.55825 3.56453 3.56728 3.57348 3.57624 3.59098 3.59568 3.59769 3.60663 3.61493 3.62045 3.62297 3.62991 3.64135 3.64784 3.65256 3.65725 3.66760 3.67201 3.68407 3.68824 3.70036 3.70358 3.70946 3.71863 3.72560 3.73450 3.75034 3.75957 3.76193 3.76519 3.77720 3.78306 3.79003 3.80690 3.81420 3.81464 3.82144 3.83047 3.84044 3.84579 3.86229 3.86818 3.88837 3.89934 3.90651 3.91892 3.92346 3.92975 3.94161 3.95535 3.96458 3.97828 3.98160 3.99448 4.00096 4.01266 4.02388 4.05535 4.05825 4.06880 4.08240 4.09226 4.10151 4.12900 4.15056 4.15697 4.16467 4.17419 4.18700 4.19041 4.20661 4.20937 4.21467 4.22635 4.23553 4.24491 4.25074 4.25495 4.27210 4.27843 4.29230 4.30162 4.30895 4.31651 4.32502 4.32933 4.33949 4.34214 4.34332 4.35635 4.36476 4.36526 4.37378 4.38281 4.39656 4.39913 4.40760 4.41332 4.42328 4.42701 4.42984 4.43312 4.44643 4.45194 4.45513 4.45982 4.47295 4.47480 4.47952 4.48517 4.49296 4.50445 4.50789 4.51146 4.51633 4.53283 4.53452 4.54709 4.55103 4.55770 4.56871 4.57727 4.59859 4.59894 4.61499 4.62439 4.63038 4.63278 4.63722 4.64133 4.64332 4.65419 4.68112 4.68694 4.70483 4.71361 4.72156 4.72982 4.73655 4.74422 4.74917 4.75685 4.76312 4.77563 4.79449 4.80919 4.81829 4.82860 4.84112 4.86070 4.86622 4.87010 4.89447 4.90147 4.92596 4.95646 4.96292 5.01667 5.02794 5.03964 5.04375 5.05374 5.07284 5.08345 5.11528 5.13402 5.16310 5.18895 5.19824 5.22126 5.23144 5.23803 5.31009 5.32987 5.34238 5.36496 5.39901 5.42581 5.45056 5.46193 5.47183 5.50824 5.53314 5.54278 5.56655 5.58272 5.61167 5.65226 5.66365 5.68117 5.70192 5.73466 5.74322 5.76805 5.78731 5.81929 5.82144 5.84414 5.84536 5.85377 5.86047 5.86637 5.87565 5.88828 5.89162 5.90501 5.91972 5.93539 5.94410 5.96051 5.96382 5.96520 5.98284 6.00699 6.02087 6.06442 6.12512 6.14727 6.15248 6.23557 6.26519 6.30694 6.34574 6.41266 6.50228 6.58454 6.64839 6.68803 6.90595 7.02572 7.08208 7.12388 7.13006 7.14052 7.15009 7.18840 7.20557 7.20929 7.21398 7.23178 7.24059 7.24802 7.26976 7.28964 7.29521 7.32181 7.32521 7.33102 7.34411 7.35618 7.36120 7.37020 7.37311 7.38096 7.41090 7.41468 7.41893 7.43121 7.44223 7.45195 7.45633 7.46398 7.47431 7.47772 7.49307 7.49504 7.52271 7.53815 7.55203 7.56167 7.58123 7.61126 7.62106 7.62746 7.63774 7.66384 7.66873 7.69240 7.70340 7.71089 7.72465 7.73707 7.76818 7.79010 7.80479 7.85195 7.86940 7.88245 7.88966 7.92380 7.92910 7.95490 7.97053 7.97909 7.98119 7.98528 7.99032 7.99344 8.00430 8.02336 8.03743 8.06260 8.08183 8.10365 8.10914 8.11444 8.14541 8.17712 8.19860 8.21624 8.24736 8.25444 8.29883 8.32029 8.33535 8.34927 8.36366 8.39371 8.43399 8.43902 8.46647 8.49749 8.50451 8.52569 8.57788 8.62764 8.71415 8.81171 8.83865 9.38859 9.39570 10.66964 10.74387 11.00014 11.27655 11.47410 14.39800 14.47008 14.49150 14.49669 14.52479 14.53393 14.58629 14.68705 14.69580 14.78699 14.84516 14.93381 15.09267 15.16944 15.25456 24.03320 24.22442 24.33011 24.39646 24.45022 24.50105 24.52693 24.55862 24.96193 24.97240 24.98172 24.98498 25.08385 25.18649 25.36463 25.37280 25.38260 25.40818 25.76950 25.79470 36.23463 50.26248 50.47653 50.49402 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.557942 -0.853620 -0.853343 0.862802 -0.116868 0.252368 0.160220 0.033969 0.474851 -0.488404 -0.415313 0.968413 -0.415998 -0.421302 1.078726 -0.792385 -0.646405 -0.216125 -0.247435 -0.407477 -0.469100 -0.517645 -0.296253 -0.160038 0.211560 0.160617 0.206923 0.185592 0.183377 0.166270 0.150710 0.148814 0.196512 0.137949 0.286967 0.158219 0.189754 0.183723 0.154155 0.155327 0.157180 0.153794 0.157583 0.156051 0.170612 0.178347 0.194271 -0.00000 -6.3990 1.9935 -3.0030 7.3443 -148.0038 -137.4689 -141.4419 19.2072 -8.7767 -5.9266 -5.6989 4.8360 0.8629 19.2072 -8.7767 -5.9266 -60.1855 -3.7486 -16.4630 -5.9121 61.3053 -23.8321 -6.0305 -5.7650 -19.1376 14.4317 -3831.9324 -3688.3703 -1361.4279 311.7483 -13.0099 60.8778 -156.0834 -52.5400 -18.7318 -1284.6786 -852.3676 -891.6482 -56.3615 -14.2868 1.4901 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-300 APULGAR 2022-07-12T00:00:00.000 0 Single Point benalaxyl CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1056.8680893 RMSD=2.171e-09 Dipole=-2.4352532,-1.1777731,-1.0156415 Quadrupole=-15.0607259,11.6177151,3.4430108,-1.4247617,-2.1230333,-9.3913865 PG=C01 [X(C20H23N1O3)] 0 1.842271036 1.4819091444 -1.1702901403 0 1.7832798775 0.8973431479 1.7043286991 0 3.9358065645 0.8258644831 -0.6806714576 0 0.8364318058 -0.6121682034 0.3102589199 0 2.1121384716 -0.7591353308 -0.4242682145 0 -0.2206730813 -1.5467776802 0.0013158221 0 -0.9728159988 -1.3630140144 -1.1761477084 0 -0.4582645054 -2.6316084612 0.865201132 0 0.7778915013 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0 0.1694650155 -0.3115188267 -2.6793115517 0 -1.5783445843 -0.0879046663 -2.7887945321 0 -0.6443737843 0.7392834021 -1.530915667 0 0.4877910004 -3.8922951501 2.3247723815 0 1.2262486857 -2.2913056247 2.2071692367 0 -0.330045682 -2.4886081014 3.0049603612 0 -2.993438435 -4.0911868387 -0.8857743786 0 -3.0355501241 -0.081340851 0.9846501845 0 -0.0216447316 2.9694574655 0.8841629753 0 -4.4188623775 1.2298854565 -0.5936635962 0 -1.3925009453 4.2778480554 -0.7009298005 0 -3.5971851329 3.4113321332 -1.4529928564 0 3.0379123258 2.8067787221 -2.2631436608 0 2.7589667145 3.2529008322 -0.5528107072 0 1.4252039225 3.3806756165 -1.7387956492