Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization pencycuron CONF2 octanol EM64L-G16RevC.01 2-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 87 87 640 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H21ClN2O)] C1[X(C19H21ClN2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 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 0 307.6690999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5954,5.2403,-.5401;-.5992,-2.7715,-.8942;-1.4649,-.8663,.0516;.7987,-1.3645,.2758;-2.8033,-1.1867,-.4721;-3.638,.0564,-.9173;-3.6978,-1.9498,.5358;-4.9813,-.048,-.1636;-5.1249,-1.5484,.1435;-1.3394,.168,1.0769;-.4361,-1.7382,-.2316;-.5914,1.4223,.6433;-.0979,2.2952,1.6219;-.3915,1.7387,-.7047;2.0091,-2.0753,.1675;.5675,3.4681,1.2706;.2758,2.9069,-1.0767;.7452,3.7606,-.0816;2.0806,-3.4666,-.0089;3.1991,-1.3392,.3015;3.3269,-4.0919,-.0647;4.4354,-1.9788,.252;4.5096,-3.3611,.0636;-2.6301,-1.8243,-1.3374;-3.7994,.0076,-1.9989;-3.1259,1.0019,-.7228;-3.4867,-1.6017,1.555;-3.5081,-3.0269,.5097;-5.8204,.3607,-.7352;-4.9271,.5101,.78;-5.8622,-1.7615,.9243;-5.4339,-2.0892,-.7607;-.8633,-.2467,1.9731;-2.3499,.4508,1.3845;.9152,-.3967,.5451;-.2328,2.0577,2.6742;-.7487,1.0615,-1.4735;.9473,4.139,2.0334;.4295,3.1442,-2.1238;1.1722,-4.0445,-.1044;3.1476,-.2621,.4431;3.3668,-5.1688,-.205;5.3429,-1.3907,.3568;5.4731,-3.8599,.0193; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4730656/Gau-8789.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4730656/" oldchk=/home/apulgar/almacen/pesticidas/B/pencycuron/gaussian/octanol/CONF2/pre chk=/home/apulgar/almacen/pesticidas/B/pencycuron/gaussian/octanol/CONF2/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 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=2,14=-2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 pencycuron CONF2 octanol 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 18 11 5 10 11 11 15 35 6 7 24 8 25 26 9 27 28 9 29 30 31 32 12 33 34 13 14 16 36 17 37 19 20 18 38 18 39 21 40 22 41 23 42 23 43 44 1.7671 1.2383 1.4725 1.4618 1.378 1.3863 1.4078 1.0112 1.5622 1.5486 1.0887 1.5438 1.0947 1.0927 1.5335 1.0975 1.094 1.5382 1.0945 1.0977 1.0949 1.098 1.5234 1.0962 1.0936 1.4012 1.399 1.3935 1.0871 1.3959 1.0849 1.4043 1.4056 1.3949 1.0845 1.3926 1.0846 1.3954 1.0809 1.3927 1.0876 1.3962 1.0867 1.3971 1.0865 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 11 11 15 3 3 3 6 6 7 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 9 9 29 7 7 7 8 8 31 3 3 3 12 12 33 2 2 3 10 10 13 12 12 16 12 12 17 4 4 19 13 13 18 14 14 18 1 1 16 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 10 11 11 15 35 35 6 7 24 7 24 24 8 25 26 25 26 26 9 27 28 27 28 28 9 29 30 29 30 30 8 31 32 31 32 32 12 33 34 33 34 34 3 4 4 13 14 14 16 36 36 17 37 37 19 20 20 18 38 38 18 39 39 16 17 17 21 40 40 22 41 41 23 42 42 23 43 43 22 44 44 118.7804 117.8962 121.8516 126.9803 117.2603 113.8681 114.4462 113.6257 105.3933 105.6057 108.9393 108.7002 105.7783 108.9599 112.7974 110.551 112.2961 106.4733 104.0063 109.6962 111.6861 109.4818 114.3876 107.5252 104.1635 112.7617 110.0215 113.3866 109.2037 107.2705 102.6799 113.1636 110.0997 113.2697 110.0177 107.5722 115.1568 110.063 107.5165 109.3258 108.7116 105.6149 122.655 122.5562 114.7876 119.1465 122.0456 118.8051 121.0932 119.7516 119.1552 120.9525 119.644 119.3991 123.62 117.1397 119.1856 118.7964 120.7033 120.4988 118.9305 120.5376 120.5315 119.2343 119.346 121.4181 119.6379 119.8678 120.4938 120.5059 119.3991 120.0949 121.2167 118.8177 119.9645 120.4189 119.3034 120.2772 119.0301 120.4962 120.4736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 10 10 10 11 11 11 5 5 5 11 11 11 5 5 10 10 15 15 35 35 11 11 35 35 3 3 3 7 7 7 24 24 24 3 3 3 6 6 6 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 3 3 33 33 34 34 10 10 14 14 10 10 13 13 12 12 36 36 12 12 37 37 4 4 20 20 4 4 19 19 13 13 38 38 14 14 39 39 15 15 40 40 15 15 41 41 19 19 42 42 20 20 43 43 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 7 24 6 7 24 12 33 34 12 33 34 2 4 2 4 2 3 2 3 19 20 19 20 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 8 31 32 8 31 32 8 31 32 7 31 32 7 31 32 7 31 32 13 14 13 14 13 14 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 21 40 21 40 22 41 22 41 1 17 1 17 1 16 1 16 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 44 49.657 -71.7687 169.3236 -143.9189 94.6554 -24.2522 -113.7517 122.14 7.5727 80.3848 -43.7236 -158.2908 -0.5017 179.103 165.4814 -14.9139 -1.9813 178.4135 161.316 -18.2892 -25.4356 157.281 170.7875 -6.496 -126.3665 114.7659 -3.2449 -0.6307 -119.4982 122.491 115.971 -2.8966 -120.9074 151.7288 34.7036 -84.4108 25.489 -91.5361 149.3494 -91.2747 151.7001 32.5856 -24.3915 -147.7473 92.5462 93.4164 -29.9394 -149.6459 -147.8302 88.8139 -30.8926 -40.7034 -163.1629 76.4231 76.4709 -45.9886 -166.4026 -162.7929 74.7475 -45.6664 40.3577 162.7456 -76.8272 163.306 -74.3061 46.1211 -77.1465 45.2414 165.6687 -162.4914 18.1257 -37.9962 142.6209 76.8349 -102.548 -178.642 1.423 0.7611 -179.1739 178.8074 -1.958 -0.5776 178.657 -0.4099 -179.9699 179.5255 -0.0345 0.0506 179.8294 -179.1859 0.5929 -178.0147 2.2337 -0.7837 179.4647 177.8035 -2.2973 0.3946 -179.7063 -179.6559 -0.1371 -0.095 179.4238 179.8327 0.3144 0.0539 -179.4644 0.5698 -179.7907 -179.6801 -0.0407 0.2246 179.9424 -179.6738 0.044 0.0484 179.9475 -179.587 0.3121 -0.4464 179.6544 179.8386 -0.0606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 663 A 640 A 1013 663 1981.0965879616 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.41D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 9.89D-07 NBFU= 638 Berny optimization. local minimum Step number 90 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00088 0.00137 0.00246 0.00378 0.00565 0.00772 0.00925 0.01079 0.01138 0.01605 0.01705 0.01744 0.01873 0.01946 0.01992 0.02066 0.02095 0.02120 0.02128 0.02142 0.02150 0.02156 0.02167 0.02191 0.02214 0.02279 0.02335 0.02425 0.03397 0.03616 0.03795 0.04370 0.04581 0.04698 0.05035 0.05174 0.05317 0.05559 0.05849 0.05992 0.06129 0.06686 0.06937 0.07032 0.07175 0.07512 0.08586 0.09410 0.10098 0.10864 0.10989 0.13037 0.14180 0.14692 0.15503 0.15626 0.15802 0.15934 0.15987 0.16017 0.16116 0.16228 0.19558 0.19928 0.20401 0.21028 0.21174 0.21868 0.22283 0.22512 0.23132 0.23547 0.24101 0.24340 0.24744 0.25594 0.25716 0.26416 0.27597 0.28105 0.28261 0.28461 0.29769 0.31736 0.32612 0.33523 0.33799 0.33897 0.33952 0.34081 0.34240 0.34286 0.34332 0.34389 0.34594 0.35028 0.35118 0.35157 0.35227 0.35277 0.35325 0.35444 0.35504 0.36390 0.37232 0.38679 0.39050 0.40870 0.41689 0.42755 0.43609 0.44404 0.44589 0.45032 0.45619 0.45839 0.46293 0.46482 0.46751 0.48449 0.50037 0.50627 0.54360 0.65233 0.79524 -1.13167622e-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 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 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 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2.04633 2.63377 2.04121 2.63001 2.05179 2.63601 2.04997 2.63650 2.04972 2.04870 2.07007 2.06878 2.12748 2.20233 2.04255 1.98528 2.00077 1.98759 1.84340 1.84335 1.89470 1.89076 1.84665 1.90583 1.96493 1.93829 1.94923 1.85995 1.80717 1.91939 1.94972 1.91352 1.99235 1.88097 1.82726 1.96589 1.91896 1.97354 1.90542 1.87245 1.79581 1.97425 1.91958 1.97335 1.92226 1.87821 2.01167 1.92009 1.87582 1.90798 1.89532 1.84527 2.14512 2.13025 2.00782 2.07836 2.13174 2.07307 2.11367 2.09108 2.07843 2.11116 2.09233 2.07959 2.14760 2.05307 2.08131 2.07297 2.10560 2.10458 2.07581 2.10329 2.10408 2.08145 2.08206 2.11965 2.08984 2.09470 2.09864 2.10241 2.08468 2.09609 2.11265 2.07666 2.09385 2.10082 2.08359 2.09875 2.07923 2.10212 2.10183 0.88474 -1.24101 2.96965 -2.44924 1.70819 -0.36434 -1.98999 2.12658 0.12554 1.35077 -0.81584 -2.81688 -0.00755 3.13127 2.93501 -0.20935 0.01586 -3.12298 2.79017 -0.34868 -0.61710 2.57746 2.88148 -0.20715 -2.29979 1.89599 -0.16613 -0.09717 -2.18457 2.03649 1.92738 -0.16003 -2.22215 2.71783 0.67430 -1.41348 0.50717 -1.53637 2.65904 -1.52006 2.71959 0.63180 -0.34845 -2.49967 1.69626 1.71748 -0.43374 -2.52099 -2.49211 1.63986 -0.44740 -0.72459 -2.85953 1.32311 1.32306 -0.81188 -2.91242 -2.84813 1.30012 -0.80042 0.66586 2.80141 -1.37994 2.81214 -1.33550 0.76633 -1.38812 0.74743 2.84927 -2.80005 0.34926 -0.62710 2.52221 1.37821 -1.75567 -3.12329 0.02280 0.01085 -3.12625 3.12740 -0.02953 -0.00650 3.11975 -0.00792 -3.14029 3.12920 -0.00317 -0.00061 3.13612 -3.12697 0.00975 -3.10016 0.04073 -0.01234 3.12855 3.09305 -0.05016 0.00233 -3.14087 -3.13228 0.00055 0.00010 3.13293 3.13648 0.00366 -0.00024 -3.13306 0.01178 -3.13790 -3.12911 0.00439 0.00852 -3.14091 -3.13145 0.00231 -0.00098 3.13876 -3.13440 0.00533 -0.00918 3.13427 3.14031 0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000386 0.000062 0.000672 0.000134 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.363816e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 18 11 5 10 11 11 15 35 6 7 24 8 25 26 9 27 28 9 29 30 31 32 12 33 34 13 14 16 36 17 37 19 20 18 38 18 39 21 40 22 41 23 42 23 43 44 1.7681 1.2364 1.4735 1.4626 1.3723 1.3868 1.4108 1.0107 1.5605 1.5451 1.0868 1.5459 1.0926 1.0906 1.5324 1.0959 1.0925 1.5389 1.0926 1.0955 1.0931 1.0963 1.5223 1.0943 1.0912 1.3987 1.3963 1.3924 1.0853 1.3941 1.0834 1.401 1.4028 1.3916 1.0829 1.3897 1.0829 1.3937 1.0802 1.3917 1.0858 1.3949 1.0848 1.3952 1.0847 1.0841 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0 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 5 5 10 11 11 15 3 3 3 6 6 7 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 9 9 29 7 7 7 8 8 31 3 3 3 12 12 33 2 2 3 10 10 13 12 12 16 12 12 17 4 4 19 13 13 18 14 14 18 1 1 16 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 10 11 11 15 35 35 6 7 24 7 24 24 8 25 26 25 26 26 9 27 28 27 28 28 9 29 30 29 30 30 8 31 32 31 32 32 12 33 34 33 34 34 3 4 4 13 14 14 16 36 36 17 37 37 19 20 20 18 38 38 18 39 39 16 17 17 21 40 40 22 41 41 23 42 42 23 43 43 22 44 44 118.606 118.5327 121.896 126.1875 117.0285 113.747 114.635 113.8814 105.6189 105.6162 108.558 108.3324 105.8055 109.1959 112.5817 111.0565 111.6831 106.5673 103.5429 109.9733 111.7107 109.6357 114.1531 107.7723 104.695 112.637 109.9481 113.0755 109.1725 107.2835 102.8923 113.1161 109.9837 113.0646 110.1373 107.6132 115.2604 110.0124 107.4776 109.3193 108.5931 105.7262 122.9066 122.054 115.0392 119.0807 122.1397 118.7781 121.1043 119.81 119.0852 120.9608 119.8816 119.1519 123.0503 117.6309 119.2504 118.7723 120.642 120.5836 118.9351 120.5097 120.5546 119.2583 119.2931 121.4467 119.7392 120.018 120.2428 120.4592 119.4434 120.0974 121.0463 118.9835 119.9685 120.3682 119.3806 120.2496 119.1311 120.4427 120.4261 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 10 10 10 11 11 11 5 5 5 11 11 11 5 5 10 10 15 15 35 35 11 11 35 35 3 3 3 7 7 7 24 24 24 3 3 3 6 6 6 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 3 3 33 33 34 34 10 10 14 14 10 10 13 13 12 12 36 36 12 12 37 37 4 4 20 20 4 4 19 19 13 13 38 38 14 14 39 39 15 15 40 40 15 15 41 41 19 19 42 42 20 20 43 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 7 24 6 7 24 12 33 34 12 33 34 2 4 2 4 2 3 2 3 19 20 19 20 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 8 31 32 8 31 32 8 31 32 7 31 32 7 31 32 7 31 32 13 14 13 14 13 14 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 21 40 21 40 22 41 22 41 1 17 1 17 1 16 1 16 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 50.694 -71.1028 170.1502 -140.3284 97.8747 -20.8723 -114.0166 121.8462 7.1946 77.3943 -46.7429 -161.3945 -0.4363 179.4063 168.1608 -11.9966 0.9114 -178.9327 159.8718 -19.9723 -35.3464 147.6877 165.1031 -11.8627 -131.7744 108.6254 -9.5253 -5.5727 -125.1729 116.6764 110.425 -9.1752 -127.3259 155.7242 38.6392 -80.9828 29.0624 -88.0226 152.3554 -87.089 155.8259 36.2039 -19.9594 -143.2155 97.1939 98.4099 -24.8463 -144.4368 -142.7814 93.9625 -25.6281 -41.5166 -163.8396 75.8083 75.8049 -46.518 -166.8701 -163.1863 74.4907 -45.8614 38.1483 160.5059 -79.0678 161.1211 -76.5213 43.905 -79.5362 42.8215 163.2477 -160.4349 20.0057 -35.9349 144.5058 78.9606 -100.5988 -178.9531 1.3054 0.6212 -179.1203 179.1879 -1.6898 -0.3727 178.7495 -0.4531 -179.9253 179.2903 -0.1819 -0.0346 179.6868 -179.1631 0.5583 -177.6263 2.333 -0.7073 179.252 177.2194 -2.8736 0.1342 -179.9588 -179.4679 0.0307 0.0046 179.5032 179.7082 0.2098 -0.013 -179.5114 0.6748 -179.7888 -179.2844 0.252 0.4871 -179.9615 -179.4193 0.1321 -0.0561 179.8377 -179.588 0.3058 -0.5253 179.5809 179.9272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0478062027 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.314453 0.000000 6.856055 2.296459 0.000000 6.702443 2.302821 2.328606 0.000000 7.788432 2.747335 1.472535 3.683183 0.000000 7.375825 4.151141 2.551991 4.809066 1.562165 0.000000 8.992894 3.510178 2.528691 4.541907 1.548598 2.477923 0.000000 8.447485 5.210911 3.616754 5.944294 2.476940 1.543803 2.398611 0.000000 9.576815 4.801494 3.724144 5.927940 2.428843 2.431387 1.533491 1.538237 0.000000 6.079102 3.615754 1.461761 2.749840 2.525423 3.045163 3.215562 3.853439 4.259963 0.000000 7.274640 1.238345 1.377957 1.386309 2.442505 3.734047 3.357448 4.849745 4.707600 2.482222 0.000000 4.556205 4.466799 2.520102 3.135901 3.597753 3.685480 4.586098 4.699336 5.443099 1.523441 3.283029 0.000000 4.026781 5.679277 3.785480 4.001189 4.881411 4.898173 5.670869 5.703152 6.498421 2.522583 4.451760 1.401167 0.000000 4.029404 4.518925 2.917183 3.465186 3.798543 3.662616 5.106370 4.954876 5.824860 2.557259 3.509149 1.398954 2.410246 0.000000 7.361301 2.900932 3.680177 1.407832 4.935410 6.132773 5.720154 7.285942 7.153458 4.131768 2.500377 4.384340 5.065210 4.590191 0.000000 2.734178 6.706782 4.940033 4.939359 6.005597 5.840618 6.934429 6.723754 7.670659 3.816362 5.510838 2.433497 1.393525 2.795123 5.833063 0.000000 2.733798 5.748357 4.305853 4.510819 5.157989 4.844457 6.479005 6.099377 7.106793 3.840395 4.774709 2.431956 2.792231 1.395909 5.419831 2.431042 0.000000 1.767066 6.718324 5.129343 5.137773 6.100844 5.799254 7.261505 6.877808 7.917928 4.312103 5.626188 2.789142 2.400043 2.401764 5.976346 1.394869 1.392555 0.000000 8.736522 2.906649 4.397256 2.478554 5.409762 6.777890 5.998966 7.847370 7.458017 5.107389 3.061196 5.609531 6.372153 5.804341 1.404277 7.212301 6.709640 7.349877 0.000000 6.824240 4.231865 4.694597 2.400673 6.054043 7.083783 6.927858 8.294743 8.328138 4.844685 3.695691 4.702291 5.081701 4.835171 1.405643 5.565597 5.336223 5.672477 2.423416 0.000000 9.503383 4.224448 5.777473 3.734505 6.796009 8.151416 7.368524 9.240587 8.828635 6.420579 4.441618 6.801586 7.441098 6.944940 2.420201 8.157955 7.701785 8.266058 1.395447 2.779885 0.000000 7.797920 5.223907 6.007546 3.688219 7.317810 8.407650 8.138141 9.621513 9.570524 6.215822 4.901288 6.081882 6.379241 6.167133 2.429624 6.757751 6.552668 6.831483 2.797547 1.392729 2.407168 0.000000 9.101715 5.231178 6.474475 4.219271 7.648145 8.889631 8.341227 10.055106 9.803848 6.905924 5.213537 7.016989 7.460045 7.114728 2.813659 7.977238 7.649441 8.056732 2.432329 2.421145 1.396209 1.397099 0.000000 8.270381 2.284273 2.050565 3.817157 1.088734 2.174795 2.159773 3.171941 2.914296 3.385868 2.458433 4.315113 5.669252 4.255184 4.883629 6.710935 5.558538 6.645366 5.162634 6.074637 6.499784 7.243654 7.436379 0.000000 7.655912 4.380090 3.227754 5.310372 2.179420 1.094668 3.204153 2.183600 2.961066 3.941854 4.181303 4.390207 5.660820 4.035518 6.539950 6.460265 5.085693 6.197928 7.113755 7.489061 8.445829 8.764944 9.200145 2.271802 0.000000 6.347269 4.544500 2.617079 4.690428 2.226471 1.092701 3.259422 2.203935 3.354177 2.669509 3.871012 2.909762 4.042196 2.831988 6.052319 4.867988 3.914874 4.796543 6.898244 6.821802 8.247395 8.185851 8.829289 2.934526 1.752333 0.000000 8.776629 3.962948 2.624663 4.478608 2.179029 2.980662 1.097460 2.756991 2.162998 2.823368 3.537946 4.284699 5.164707 5.083734 5.688055 6.497716 6.435058 7.024325 6.076139 6.807429 7.433040 8.037390 8.322349 3.024771 3.913772 3.478101 0.000000 9.772164 3.240111 3.008868 4.622546 2.201630 3.400094 1.094036 3.390812 2.221255 3.902932 3.412955 5.321782 6.418113 5.822324 5.609205 7.705575 7.214311 8.031883 5.630004 6.919504 6.941305 8.016511 8.037112 2.372586 3.948010 4.230508 1.767606 0.000000 8.879331 6.090739 4.592970 6.914600 3.400978 2.211050 3.385189 1.094501 2.213743 4.837430 5.800873 5.510874 6.484241 5.601140 8.249281 7.381375 6.615450 7.422497 8.809236 9.236734 10.195534 10.565462 11.009081 3.913495 2.409581 2.769766 3.813374 4.286343 0.000000 8.164567 5.683553 3.796342 6.045968 2.992898 2.179109 2.760799 1.097654 2.163740 3.616242 5.123235 4.432737 5.216949 4.928023 7.427704 6.259489 6.021853 6.594156 8.096001 8.347768 9.487927 9.702031 10.225045 3.899928 3.040808 2.396793 2.671110 3.820643 1.765252 0.000000 10.333671 5.659197 4.571611 6.704227 3.411310 3.412256 2.207083 2.212602 1.094870 4.919589 5.547954 6.164173 7.083118 6.695766 7.913873 8.295165 7.967034 8.669641 8.177256 9.092556 9.531459 10.321796 10.529702 3.945371 3.991229 4.223347 2.462970 2.704620 2.694307 2.460755 0.000000 10.157787 4.884371 4.231801 6.359627 2.795973 2.802419 2.171250 2.174384 1.097955 5.023604 5.037960 6.144223 7.305652 6.330971 7.500643 8.427731 7.593554 8.535925 7.676590 8.730375 9.013641 9.921652 10.058315 2.874700 2.932801 3.857882 3.064518 2.490310 2.480389 3.063836 1.769210 0.000000 6.516734 3.829592 2.106637 2.625360 3.259782 4.018108 3.605625 4.643558 4.816931 1.096237 2.695835 2.151273 2.677770 3.366712 3.854163 4.042343 4.532554 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3.334331 2.652674 3.866702 2.920591 4.060335 2.854023 6.040944 4.899729 3.951643 4.835995 6.908235 6.774518 8.244412 8.136161 8.798454 2.956370 1.750093 0.000000 8.760540 4.084700 2.653056 4.555861 2.178337 2.947216 1.095865 2.755341 2.162797 2.829556 3.623784 4.279042 5.159845 5.069708 5.803597 6.488031 6.417591 7.008470 6.194592 6.934324 7.565990 8.178889 8.465326 3.029408 3.910668 3.378516 0.000000 9.744567 3.317246 2.982987 4.620047 2.197697 3.406643 1.092489 3.391518 2.216237 3.860326 3.431174 5.286104 6.371357 5.802766 5.634356 7.663419 7.194606 8.000448 5.668797 6.942713 6.986090 8.049761 8.078326 2.377771 4.008630 4.194348 1.767857 0.000000 8.994179 6.040280 4.616028 6.928126 3.378781 2.209970 3.378652 1.092650 2.209159 4.930808 5.787463 5.611718 6.642654 5.637262 8.239470 7.539632 6.666396 7.533181 8.802056 9.202828 10.169664 10.518913 10.964743 3.823779 2.399062 2.792738 3.812950 4.274024 0.000000 8.298780 5.766652 3.908369 6.178245 3.033101 2.178414 2.785846 1.095495 2.162366 3.785980 5.228283 4.592646 5.423333 5.017413 7.562438 6.450199 6.113227 6.734836 8.224716 8.482995 9.616587 9.837794 10.356846 3.896635 3.025702 2.366447 2.696867 3.839086 1.762170 0.000000 10.385348 5.694555 4.589996 6.741467 3.400902 3.413106 2.204135 2.209358 1.093084 4.969368 5.577068 6.211812 7.160365 6.709562 7.965010 8.369702 7.986866 8.717959 8.227447 9.147755 9.585138 10.381875 10.587569 3.893575 4.042474 4.182990 2.464904 2.696197 2.699776 2.443419 0.000000 10.199520 4.841358 4.215217 6.331208 2.776152 2.835681 2.167582 2.175323 1.096336 5.041729 5.003608 6.168988 7.352333 6.335499 7.459517 8.477990 7.607568 8.571219 7.643250 8.667772 8.964909 9.850665 9.991845 2.796990 3.034947 3.876449 3.061888 2.483227 2.465024 3.057908 1.766924 0.000000 6.507587 3.849298 2.105252 2.636522 3.255654 4.025057 3.599056 4.738781 4.857818 1.094310 2.708803 2.148792 2.662981 3.369649 3.896617 4.028623 4.530479 4.772504 4.794346 4.621430 6.064429 5.928185 6.558387 4.066906 4.911191 3.708865 3.005602 4.049716 5.781474 4.486922 5.385041 5.645441 0.000000 6.494194 4.327011 2.070856 3.796446 2.512799 2.678636 2.871230 3.207428 3.695974 1.091194 3.326665 2.137179 2.929589 3.121773 5.193893 4.204023 4.342731 4.757646 6.076346 5.955622 7.421472 7.323341 7.976238 3.554835 3.687953 2.262178 2.327946 3.726233 4.197237 2.838194 4.241443 4.579581 1.742275 0.000000 5.722549 3.153089 2.478390 1.010686 3.938995 4.795645 4.880618 6.004216 6.183314 2.377168 2.053949 2.332304 3.008430 2.786816 2.039708 3.879610 3.705583 4.152270 3.316766 2.498651 4.446283 3.880868 4.683131 4.272581 5.293404 4.460958 4.726901 5.129391 6.934341 6.058778 6.962522 6.683385 2.293890 3.466728 0.000000 4.874046 5.978738 4.105635 4.243007 5.202275 5.374163 5.711591 6.073168 6.663985 2.706306 4.746042 2.154863 1.085314 3.391679 5.275863 2.141438 3.872237 3.377534 6.475381 5.378127 7.540793 6.625557 7.618861 6.075662 6.201300 4.595880 5.025533 6.367935 6.955093 5.537015 7.124944 7.545253 2.467054 2.974644 3.377930 0.000000 4.873663 3.855341 2.579551 3.383348 3.206800 3.070640 4.661616 4.555496 5.330447 2.768262 3.075059 2.151873 3.390661 1.083359 4.466461 3.873622 2.142065 3.377167 5.553358 4.857588 6.711630 6.157271 6.983052 3.473186 3.140167 2.504134 4.863003 5.313535 5.139090 4.812007 6.298927 5.670490 3.700885 3.308595 3.015913 4.292006 0.000000 2.872303 7.599259 5.888821 5.703824 6.982520 6.843709 7.799139 7.722651 8.604296 4.674258 6.395210 3.412614 2.156012 3.873272 6.477441 1.082921 3.406056 2.154671 7.839531 6.081988 8.698597 7.163731 8.415918 7.734558 7.431458 5.864555 7.259324 8.525505 8.416467 7.227926 9.167092 9.404538 4.725698 4.997923 4.696518 2.471939 4.956489 0.000000 2.870770 6.067283 4.944521 5.093430 5.651792 5.230198 7.064912 6.594782 7.616881 4.709515 5.271591 3.409553 3.869829 2.156104 5.833269 3.406100 1.082869 2.152662 7.093117 5.623070 7.986468 6.729070 7.840949 5.909687 5.156419 4.418288 7.147287 7.767770 6.989454 6.688660 8.540241 7.976992 5.471895 5.203624 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8.982110 8.055030 7.287585 10.713425 10.224275 9.954920 9.298403 6.848894 8.174550 5.403689 8.479025 7.586549 9.742497 8.972499 2.463471 4.948428 0.000000 7.420918 6.142898 6.815319 4.549471 8.151345 9.093717 9.102481 10.426884 10.475784 6.927893 5.783833 6.531089 6.660407 6.494862 3.403611 6.773018 6.603264 6.737280 3.877610 2.143510 3.393186 1.084662 2.155851 8.090617 9.318185 8.799442 9.058666 9.033639 11.294715 10.589330 11.288129 10.776086 6.630333 8.011758 4.557141 6.980030 6.689554 7.170777 6.884606 4.957716 2.468369 4.294637 0.000000 9.709623 6.189033 7.541166 5.301119 8.693129 9.903006 9.434515 11.138742 10.856887 7.993713 6.264661 8.019958 8.390933 8.058207 3.892338 8.793250 8.468719 8.820456 3.409266 3.401704 2.157207 2.157268 1.084122 8.424621 10.088346 9.870386 9.515089 9.077267 12.026238 11.437158 11.622375 11.003957 7.614907 9.055009 5.746304 8.600001 8.006537 9.286215 8.735450 4.298542 4.298605 2.486103 2.490620 0.000000 C19H21ClN2O 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 0 307.6690999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3158,5.4713,-.5454;.5568,-2.7134,-.8933;-.9706,-1.3207,.0982;1.3104,-.9086,.3097;-2.0963,-2.116,-.423;-3.3162,-1.2744,-.9115;-2.6699,-3.129,.5929;-4.5619,-1.9265,-.2691;-4.1075,-3.3473,.1094;-1.2435,-.2998,1.1093;.3078,-1.7156,-.2069;-1.0008,1.1359,.6648;-.8294,2.1283,1.6354;-.9524,1.4981,-.6828;2.6982,-1.083,.1249;-.6266,3.4582,1.2764;-.7453,2.8235,-1.0621;-.5869,3.7886,-.0748;3.3064,-2.3428,.0479;3.4984,.0683,.0804;4.6906,-2.4352,-.0861;4.8807,-.0375,-.0416;5.487,-1.2908,-.1314;-1.6967,-2.6692,-1.2689;-3.3688,-1.3176,-2.0021;-3.2309,-.2201,-.6458;-2.6817,-2.6875,1.5958;-2.0699,-4.0409,.6371;-5.4306,-1.9169,-.9318;-4.8406,-1.3836,.6407;-4.7471,-3.8152,.8622;-4.1109,-3.9931,-.7765;-.6606,-.5024,2.013;-2.2895,-.4009,1.4032;1.0507,.0296,.5811;-.8497,1.8631,2.6876;-1.0627,.7408,-1.4496;-.4935,4.2203,2.0341;-.704,3.0955,-2.1095;2.7033,-3.2377,.0931;3.0304,1.0462,.1405;5.1484,-3.4167,-.1481;5.4827,.8642,-.0736;6.5631,-1.3742,-.2332; 0.2015384 0.1935734 0.1057740 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= 654 654 654 654 654 MxSgAt= 44 MxSgA2= 44. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.46D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 9.86D-07 NBFU= 638 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= 654 654 654 654 654 MxSgAt= 44 MxSgA2= 44. 1 -1.55601034e+00 6.36875020e-02 1.42225933e+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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000085867 0.000058066 -0.000038809 0.001358941 0.002996579 0.001561456 0.002854842 -0.003356649 -0.000525352 -0.000999594 -0.001184092 -0.001195750 -0.000621293 -0.000338106 -0.000869205 0.000330359 0.000673914 -0.000681051 0.000432863 -0.000445255 0.000811298 -0.000484757 0.000815918 0.000240505 -0.000641461 -0.000455503 -0.000122648 -0.000153514 0.000572518 0.001141906 -0.002540375 0.001344954 0.000046600 0.000749313 0.001614745 -0.000708636 -0.000429120 -0.000353215 -0.000831576 0.000045515 0.000040184 0.001495950 0.001556855 -0.000947634 0.000227837 0.000079478 0.000027553 -0.001443027 0.000287929 0.000396934 0.001177498 -0.001242026 -0.002293504 0.000785736 0.000418352 0.001205401 0.000120668 -0.000015973 -0.000491491 -0.000385727 0.000075277 -0.000009720 0.000245203 -0.000307932 0.000064535 0.000077118 -0.000393401 0.000106852 -0.000014359 -0.000855785 0.000999919 0.000916964 0.000102901 -0.000083692 0.001083884 -0.000740418 -0.001180019 0.000011291 -0.000250702 -0.000272239 -0.000980378 -0.000535597 0.001043400 -0.000187670 0.000882280 -0.000562990 0.000393964 -0.000025365 -0.000560169 -0.000844074 0.000873872 0.000307437 -0.000636873 0.000259574 0.000452485 0.000748381 -0.000506611 0.000454580 -0.000920540 0.001240716 -0.000103494 -0.000506030 -0.000320509 -0.000776359 -0.000167370 0.000217766 0.000290121 -0.001053086 0.000415713 0.000985091 0.000499967 -0.000430174 -0.000697002 -0.000728342 -0.000192404 -0.000285840 0.001042523 0.001354271 0.000180245 0.000205102 0.000105369 -0.001274518 -0.000045745 0.000016003 0.001205787 0.000140218 -0.000974360 -0.000715259 -0.000131282 -0.001082685 0.000549532 0.000043458 0.003356649 0.000891405 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1381.96602275590 -1381.96603369969 -0.000010943787 -1381.96603368298 0.000000016707 -1381.96603383044 -0.000000147458 -1381.96603383225 -0.000000001811 -1381.96603383385 -0.000000001594 -1381.96603383405 -0.000000000199 -1381.96603383386 0.000000000188 -1381.96603383 8 1.376701189856e+03 -7.204377089574e+03 2.461306406326e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 28311552000 LenX= 28310652213 LenY= 28310211981 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) PT303033.700S Thu Feb 2 18:04:52 2023 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 Cl O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.398575 -0.465584 0.337728 -0.152741 -0.152477 -0.476650 0.023306 -0.289115 -0.540479 -1.089786 -0.056877 0.760354 -0.073271 -0.884217 0.147826 -0.602498 -0.445691 0.561769 0.137632 0.203242 -0.549726 -0.484097 -0.163887 0.193152 0.168017 0.187086 0.162843 0.164953 0.157737 0.156061 0.160216 0.159723 0.231473 0.258585 0.356702 0.161178 0.180985 0.179250 0.177075 0.165655 0.163099 0.159212 0.158195 0.155468 -0.00000 -101.55904 -19.08984 -14.34646 -14.34270 -10.30437 -10.24274 -10.22323 -10.21605 -10.20171 -10.19589 -10.19138 -10.19064 -10.18798 -10.18637 -10.17585 -10.17479 -10.17466 -10.17134 -10.16954 -10.15989 -10.15821 -10.15786 -10.15744 -9.47359 -7.23802 -7.22853 -7.22819 -1.05660 -0.95261 -0.93231 -0.89850 -0.85125 -0.84880 -0.82583 -0.76979 -0.76522 -0.75094 -0.74896 -0.70756 -0.70687 -0.69163 -0.63413 -0.62917 -0.61788 -0.59988 -0.58096 -0.56980 -0.55707 -0.54597 -0.52924 -0.51651 -0.49942 -0.48298 -0.47792 -0.47568 -0.46480 -0.45783 -0.45281 -0.43890 -0.43583 -0.43423 -0.43245 -0.42440 -0.41950 -0.41216 -0.40820 -0.39696 -0.38079 -0.36961 -0.36759 -0.36464 -0.36103 -0.34952 -0.34845 -0.33905 -0.33694 -0.33285 -0.32481 -0.32245 -0.31880 -0.30935 -0.28009 -0.27282 -0.25851 -0.25641 -0.24610 -0.22382 -0.03158 -0.02884 -0.01657 -0.01601 0.00030 0.00616 0.01256 0.01452 0.01749 0.02581 0.03163 0.03315 0.03525 0.04118 0.04513 0.04754 0.04953 0.05358 0.05562 0.05765 0.06194 0.06448 0.06727 0.06913 0.07449 0.08214 0.08409 0.08741 0.09202 0.09226 0.09555 0.09963 0.10676 0.10942 0.10991 0.11310 0.11607 0.11917 0.12374 0.12490 0.12954 0.13091 0.13296 0.13377 0.13741 0.14033 0.14230 0.14477 0.14876 0.15191 0.15404 0.15804 0.15954 0.16465 0.16784 0.16958 0.17088 0.17408 0.17770 0.17797 0.18212 0.18550 0.18682 0.19023 0.19112 0.19472 0.19537 0.19946 0.20249 0.20418 0.20532 0.20963 0.21122 0.21692 0.21871 0.22052 0.22412 0.22571 0.22692 0.22787 0.23088 0.23274 0.23408 0.23673 0.23845 0.24119 0.24676 0.25114 0.25293 0.25586 0.25631 0.26009 0.26444 0.26760 0.27173 0.27429 0.27884 0.28139 0.28474 0.28649 0.28740 0.28811 0.29434 0.29691 0.30057 0.30279 0.30724 0.30972 0.31143 0.31655 0.32156 0.32396 0.32689 0.33107 0.33442 0.33666 0.33899 0.34379 0.34451 0.34837 0.34994 0.35995 0.36366 0.36575 0.36981 0.37756 0.37949 0.38349 0.39259 0.39384 0.40344 0.40574 0.41381 0.42625 0.43006 0.43939 0.44287 0.44949 0.45956 0.46546 0.47036 0.47584 0.47956 0.48614 0.50179 0.50670 0.51138 0.52146 0.52832 0.53079 0.53546 0.53724 0.54164 0.55203 0.55773 0.56406 0.56496 0.57313 0.57764 0.57908 0.58415 0.58807 0.59187 0.59602 0.60126 0.61109 0.61427 0.61713 0.62679 0.63053 0.63359 0.64105 0.64695 0.65053 0.65508 0.65861 0.66850 0.66911 0.67904 0.68495 0.68725 0.69323 0.69958 0.70249 0.70538 0.71175 0.71204 0.71459 0.71633 0.72158 0.72771 0.73169 0.73535 0.73743 0.74635 0.74687 0.75204 0.75538 0.75854 0.76165 0.76442 0.77474 0.77774 0.78864 0.79025 0.79927 0.80667 0.80914 0.82024 0.82626 0.83326 0.83594 0.83962 0.84149 0.84432 0.85075 0.85646 0.86316 0.86427 0.86921 0.87980 0.88346 0.88437 0.89973 0.90586 0.91031 0.91697 0.92044 0.92666 0.93301 0.93550 0.94772 0.95546 0.95645 0.96630 0.98775 0.99352 1.00319 1.00847 1.01925 1.02457 1.03513 1.03927 1.04803 1.05074 1.05871 1.06593 1.08491 1.09308 1.09443 1.10638 1.11092 1.11231 1.13547 1.14159 1.14821 1.16256 1.18216 1.18583 1.19367 1.20925 1.21739 1.22612 1.23709 1.24122 1.26143 1.26575 1.28161 1.29558 1.31527 1.32088 1.32898 1.34123 1.34464 1.36254 1.36910 1.40234 1.40972 1.42669 1.43549 1.45202 1.46529 1.47839 1.49363 1.50375 1.50832 1.51231 1.52289 1.52856 1.53807 1.54181 1.54778 1.55811 1.56129 1.56815 1.57108 1.57412 1.57718 1.57877 1.58188 1.58795 1.59429 1.60241 1.61424 1.62058 1.62684 1.63744 1.64321 1.65887 1.66563 1.66698 1.67486 1.68230 1.68919 1.69527 1.70623 1.71059 1.71767 1.71886 1.73543 1.74473 1.74935 1.76383 1.77244 1.77931 1.78776 1.78972 1.79119 1.81232 1.82103 1.83038 1.83516 1.84358 1.85117 1.85779 1.86152 1.87170 1.87516 1.88310 1.89052 1.90867 1.91639 1.92354 1.92519 1.93025 1.93632 1.94585 1.95006 1.95374 1.96397 1.97119 1.97849 1.98247 1.98952 1.99670 2.00269 2.01654 2.02584 2.02797 2.03318 2.05076 2.06610 2.08232 2.08943 2.09221 2.10344 2.11929 2.13726 2.14784 2.16509 2.18283 2.19207 2.20066 2.21652 2.23166 2.24096 2.25169 2.26235 2.27270 2.28215 2.28902 2.29733 2.30176 2.32634 2.33488 2.34526 2.35032 2.37435 2.39068 2.39701 2.40413 2.41772 2.42124 2.42575 2.43022 2.44915 2.46798 2.47616 2.49033 2.50617 2.51252 2.52479 2.53343 2.54342 2.54739 2.57520 2.57737 2.60072 2.61715 2.63140 2.64238 2.65425 2.65671 2.65801 2.67026 2.68620 2.68997 2.69584 2.69978 2.70554 2.70969 2.72455 2.73057 2.73668 2.74900 2.75402 2.76334 2.76417 2.77103 2.78502 2.79104 2.79576 2.79753 2.79836 2.80735 2.81075 2.81444 2.82012 2.83507 2.84118 2.85652 2.86097 2.86339 2.87049 2.88037 2.88544 2.90051 2.91148 2.92619 2.92913 2.93871 2.94129 2.94576 2.94877 2.96045 2.97308 2.98387 2.99293 3.01123 3.04310 3.05124 3.08227 3.08774 3.10681 3.11605 3.12850 3.15184 3.17534 3.19395 3.21137 3.24320 3.27939 3.31758 3.33779 3.35257 3.35693 3.37230 3.37979 3.38505 3.42113 3.47378 3.49910 3.50633 3.51195 3.54296 3.59185 3.60377 3.61414 3.64524 3.66407 3.67711 3.71155 3.74523 3.77237 3.81465 3.84407 3.91001 3.92776 3.96634 3.97808 3.98900 4.00698 4.04474 4.05745 4.06714 4.09513 4.12217 4.14825 4.16379 4.17697 4.19325 4.26205 4.29166 4.35009 4.37525 4.77667 4.84035 4.85071 4.94692 4.96651 5.13649 5.19759 5.34240 5.83144 9.77872 23.58988 23.62563 23.83051 23.87058 23.88625 23.91581 23.93340 23.94825 23.95632 23.96141 23.96223 23.97057 23.98283 24.06150 24.06877 24.09391 24.10196 24.17361 24.19693 25.84856 26.11389 26.60762 35.58763 35.66259 50.06045 215.77137 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 Cl O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.408163 -0.470482 0.310557 -0.132032 -0.163453 -0.457265 0.039611 -0.323396 -0.527344 -1.054083 -0.063676 0.693904 -0.039035 -0.811250 0.041352 -0.635666 -0.480715 0.558764 0.086449 0.278238 -0.451355 -0.506711 -0.147607 0.195516 0.169214 0.186477 0.159784 0.163778 0.158294 0.156722 0.160429 0.159322 0.228807 0.256472 0.355680 0.160966 0.181387 0.178599 0.176342 0.161100 0.165511 0.159099 0.158165 0.155364 -0.00000 -1.40001802e+00 7.60469174e-01 1.41135306e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5585 1.9329 3.5873 5.4100 -136.5544 -164.7773 -141.0158 9.1242 0.0258 -1.4146 10.8948 -17.3281 6.4333 9.1242 0.0258 -1.4146 25.2161 -47.5213 7.2885 4.5774 -20.5247 -6.9155 -34.8998 27.1770 30.4921 -5.1878 -6344.2004 -6659.9529 -608.4948 14.7093 -45.5002 32.6501 29.2911 1.0942 6.4668 -2090.1847 -1309.0829 -1122.5414 12.6049 8.1118 32.9821 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1381.9660338 9.125E-9 5.885E-5 9.850691,-14.6247327,4.7740417,-2.5257045,-0.3122846,-1.0107156 C01 [X(C19H21Cl1N2O1)] -1.0256323 1.2352247 1.3973474 -0.000010417 0.000026136 0.000003220 0.000008760 -0.000241620 -0.000120685 -0.000195347 -0.000007867 0.000079661 0.000225334 -0.000060688 -0.000007407 0.000087016 0.000097954 0.000124437 -0.000035064 0.000015785 -0.000040637 0.000097074 -0.000030107 -0.000068268 0.000000431 0.000033096 -0.000021356 0.000014238 0.000015669 0.000003214 -0.000092294 -0.000052472 -0.000140497 0.000117162 0.000040649 0.000047406 -0.000056329 0.000148881 -0.000010837 0.000062565 0.000012061 0.000086065 -0.000049428 -0.000027517 -0.000081618 -0.000060684 0.000097885 0.000000409 0.000029638 -0.000033891 0.000077699 0.000014071 0.000002981 -0.000020547 0.000041939 0.000075004 -0.000026108 -0.000072023 -0.000042610 0.000017148 -0.000133010 0.000104041 0.000026545 0.000036909 0.000003654 0.000018997 0.000018534 0.000005392 0.000005919 0.000021642 -0.000037344 -0.000022539 -0.000047146 0.000018693 -0.000019614 0.000007300 0.000025168 -0.000028840 -0.000042291 0.000005995 0.000016068 0.000018809 0.000036567 0.000027669 0.000002738 -0.000013153 0.000000770 -0.000003013 0.000010371 -0.000008695 -0.000009517 0.000029140 0.000014799 -0.000002260 -0.000006393 0.000002170 0.000012668 -0.000006132 -0.000019823 -0.000010936 -0.000048307 0.000085412 -0.000087760 -0.000017725 0.000036952 0.000083014 -0.000111426 -0.000053013 -0.000001550 -0.000004413 0.000031773 0.000003887 -0.000015747 0.000014960 -0.000008300 0.000004504 0.000015908 -0.000000459 -0.000020291 -0.000022106 0.000056071 0.000008184 -0.000012464 -0.000053475 -0.000015239 -0.000013129 -0.000014234 -0.000030458 -0.000000917 0.000005917 0.000027657 0.000013241 0.000019819 -0.000022070 -0.000011339 307.6690999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7117,5.154,-.4885;-.5825,-2.7495,-.8659;-1.4804,-.8811,.1132;.7833,-1.3655,.3553;-2.8165,-1.1897,-.4262;-3.619,.0518,-.9259;-3.7454,-1.909,.5774;-5.0275,-.0785,-.3024;-5.1515,-1.5654,.0747;-1.359,.1673,1.1257;-.4435,-1.7316,-.1778;-.5837,1.4033,.6915;-.0616,2.2565,1.6691;-.3832,1.7198,-.6536;2.0034,-2.0537,.1872;.6356,3.4099,1.3192;.3166,2.8673,-1.0238;.816,3.7002,-.0297;2.089,-3.45,.1116;3.1812,-1.2922,.1585;3.3363,-4.0609,-.0054;4.4215,-1.9148,.0535;4.5079,-3.3045,-.0349;-2.6454,-1.8534,-1.2697;-3.6693,.0316,-2.0172;-3.1436,.9949,-.6539;-3.6023,-1.4958,1.5823;-3.5369,-2.9804,.6247;-5.8186,.2599,-.9759;-5.0917,.5297,.6065;-5.931,-1.7553,.8171;-5.3878,-2.1618,-.8144;-.9089,-.2413,2.0357;-2.369,.4708,1.4059;.8955,-.3989,.6281;-.1953,2.0191,2.7196;-.7622,1.0608,-1.4255;1.0377,4.0646,2.0823;.4722,3.103,-2.0691;1.1908,-4.049,.1448;3.1186,-.2098,.2175;3.3881,-5.1427,-.0664;5.321,-1.309,.0335;5.4731,-3.79,-.1236; Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization pencycuron CONF2 octanol EM64L-G16RevC.01 126 C1[X(C19H21ClN2O)] 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 0 307.6690999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7117,5.154,-.4885;-.5825,-2.7495,-.8659;-1.4804,-.8811,.1132;.7833,-1.3655,.3553;-2.8165,-1.1897,-.4262;-3.619,.0518,-.9259;-3.7454,-1.909,.5774;-5.0275,-.0785,-.3024;-5.1515,-1.5654,.0747;-1.359,.1673,1.1257;-.4435,-1.7316,-.1778;-.5837,1.4033,.6915;-.0616,2.2565,1.6691;-.3832,1.7198,-.6536;2.0034,-2.0537,.1872;.6356,3.4099,1.3192;.3166,2.8673,-1.0238;.816,3.7002,-.0297;2.089,-3.45,.1116;3.1812,-1.2922,.1585;3.3363,-4.0609,-.0054;4.4215,-1.9148,.0535;4.5079,-3.3045,-.0349;-2.6454,-1.8534,-1.2697;-3.6693,.0316,-2.0172;-3.1436,.9949,-.6539;-3.6023,-1.4958,1.5823;-3.5369,-2.9804,.6247;-5.8186,.2599,-.9759;-5.0917,.5297,.6065;-5.931,-1.7553,.8171;-5.3878,-2.1618,-.8144;-.9089,-.2413,2.0357;-2.369,.4708,1.4059;.8955,-.3988,.6281;-.1953,2.0191,2.7196;-.7622,1.0608,-1.4255;1.0377,4.0646,2.0823;.4722,3.103,-2.0691;1.1908,-4.049,.1448;3.1186,-.2098,.2175;3.3881,-5.1427,-.0664;5.321,-1.309,.0335;5.4731,-3.79,-.1236; Optimization pencycuron CONF2 octanol 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/B/pencycuron/gaussian/octanol/CONF2/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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 18 11 5 10 11 11 15 35 6 7 24 8 25 26 9 27 28 9 29 30 31 32 12 33 34 13 14 16 36 17 37 19 20 18 38 18 39 21 40 22 41 23 42 23 43 44 1.7681 1.2364 1.4735 1.4626 1.3723 1.3868 1.4108 1.0107 1.5605 1.5451 1.0868 1.5459 1.0926 1.0906 1.5324 1.0959 1.0925 1.5389 1.0926 1.0955 1.0931 1.0963 1.5223 1.0943 1.0912 1.3987 1.3963 1.3924 1.0853 1.3941 1.0834 1.401 1.4028 1.3916 1.0829 1.3897 1.0829 1.3937 1.0802 1.3917 1.0858 1.3949 1.0848 1.3952 1.0847 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 10 11 11 15 3 3 3 6 6 7 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 9 9 29 7 7 7 8 8 31 3 3 3 12 12 33 2 2 3 10 10 13 12 12 16 12 12 17 4 4 19 13 13 18 14 14 18 1 1 16 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 10 11 11 15 35 35 6 7 24 7 24 24 8 25 26 25 26 26 9 27 28 27 28 28 9 29 30 29 30 30 8 31 32 31 32 32 12 33 34 33 34 34 3 4 4 13 14 14 16 36 36 17 37 37 19 20 20 18 38 38 18 39 39 16 17 17 21 40 40 22 41 41 23 42 42 23 43 43 22 44 44 118.606 118.5327 121.896 126.1875 117.0285 113.747 114.635 113.8814 105.6189 105.6162 108.558 108.3324 105.8055 109.1959 112.5817 111.0565 111.6831 106.5673 103.5429 109.9733 111.7107 109.6357 114.1531 107.7723 104.695 112.637 109.9481 113.0755 109.1725 107.2835 102.8923 113.1161 109.9837 113.0646 110.1373 107.6132 115.2604 110.0124 107.4776 109.3193 108.5931 105.7262 122.9066 122.054 115.0392 119.0807 122.1397 118.7781 121.1043 119.81 119.0852 120.9608 119.8816 119.1519 123.0503 117.6309 119.2504 118.7723 120.642 120.5836 118.9351 120.5097 120.5546 119.2583 119.2931 121.4467 119.7392 120.018 120.2428 120.4592 119.4434 120.0974 121.0463 118.9835 119.9685 120.3682 119.3806 120.2496 119.1311 120.4427 120.4261 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 10 10 10 11 11 11 5 5 5 11 11 11 5 5 10 10 15 15 35 35 11 11 35 35 3 3 3 7 7 7 24 24 24 3 3 3 6 6 6 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 3 3 33 33 34 34 10 10 14 14 10 10 13 13 12 12 36 36 12 12 37 37 4 4 20 20 4 4 19 19 13 13 38 38 14 14 39 39 15 15 40 40 15 15 41 41 19 19 42 42 20 20 43 43 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 7 24 6 7 24 12 33 34 12 33 34 2 4 2 4 2 3 2 3 19 20 19 20 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 8 31 32 8 31 32 8 31 32 7 31 32 7 31 32 7 31 32 13 14 13 14 13 14 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 21 40 21 40 22 41 22 41 1 17 1 17 1 16 1 16 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 44 50.694 -71.1028 170.1502 -140.3284 97.8747 -20.8723 -114.0166 121.8462 7.1946 77.3943 -46.7429 -161.3945 -0.4363 179.4063 168.1608 -11.9966 0.9114 -178.9327 159.8718 -19.9723 -35.3464 147.6877 165.1031 -11.8627 -131.7744 108.6254 -9.5253 -5.5727 -125.1729 116.6764 110.425 -9.1752 -127.3259 155.7242 38.6392 -80.9828 29.0624 -88.0226 152.3554 -87.089 155.8259 36.2039 -19.9594 -143.2155 97.1939 98.4099 -24.8463 -144.4368 -142.7814 93.9625 -25.6281 -41.5166 -163.8396 75.8083 75.8049 -46.518 -166.8701 -163.1863 74.4907 -45.8614 38.1483 160.5059 -79.0678 161.1211 -76.5213 43.905 -79.5362 42.8215 163.2477 -160.4349 20.0057 -35.9349 144.5058 78.9606 -100.5988 -178.9531 1.3054 0.6212 -179.1203 179.1879 -1.6898 -0.3727 178.7495 -0.4531 -179.9253 179.2903 -0.1819 -0.0346 179.6868 -179.1631 0.5583 -177.6263 2.333 -0.7073 179.252 177.2194 -2.8736 0.1342 -179.9588 -179.4679 0.0307 0.0046 179.5032 179.7082 0.2098 -0.013 -179.5114 0.6748 -179.7888 -179.2844 0.252 0.4871 -179.9615 -179.4193 0.1321 -0.0561 179.8377 -179.588 0.3058 -0.5253 179.5809 179.9272 0.0333 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00004 0.00044 0.00214 0.00314 0.00412 0.00603 0.00618 0.00871 0.01386 0.01519 0.01607 0.01630 0.01693 0.01722 0.01730 0.01759 0.01802 0.02005 0.02248 0.02260 0.02311 0.02488 0.02544 0.02584 0.02651 0.02850 0.02858 0.02901 0.02945 0.03083 0.03598 0.03904 0.03993 0.04048 0.04115 0.04637 0.04756 0.05032 0.05173 0.05369 0.05787 0.05971 0.06099 0.06154 0.06395 0.06463 0.06586 0.08893 0.09068 0.09224 0.09467 0.10763 0.11264 0.11384 0.11528 0.11722 0.11865 0.12113 0.12549 0.12573 0.13354 0.14556 0.15195 0.15360 0.17894 0.17962 0.18795 0.19059 0.19321 0.19520 0.19650 0.20517 0.20727 0.21110 0.21944 0.22553 0.22733 0.23289 0.24519 0.24819 0.25253 0.26333 0.26901 0.27839 0.27909 0.29391 0.30594 0.31467 0.32370 0.32477 0.32662 0.32774 0.32800 0.33057 0.33472 0.33560 0.33787 0.34004 0.34284 0.34517 0.35071 0.35308 0.35419 0.35472 0.35721 0.35891 0.35985 0.36144 0.36279 0.36856 0.38378 0.40542 0.41099 0.41327 0.42455 0.44968 0.45681 0.45876 0.46207 0.46292 0.46515 0.49636 0.50417 0.52164 0.56810 0.73237 Angle between NR and scaled steps= 2.05 degrees. Angle between quadratic step and forces= 87.75 degrees. 1 2 3 0.03715025 0.00092592 0.00000047 0.00067275 0.00006734 0.00006734 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.34130 2.33651 2.78459 2.76386 2.59334 2.62073 2.66611 1.90992 2.94890 2.91989 2.05377 2.92133 2.06478 2.06094 2.89577 2.07089 2.06450 2.90819 2.06481 2.07018 2.06563 2.07177 2.87680 2.06795 2.06206 2.64309 2.63861 2.63119 2.05095 2.63439 2.04725 2.64753 2.65095 2.62966 2.04642 2.62618 2.04633 2.63377 2.04120 2.63000 2.05180 2.63600 2.04997 2.63649 2.04971 2.04869 2.07007 2.06879 2.12749 2.20239 2.04253 1.98526 2.00076 1.98760 1.84340 1.84335 1.89469 1.89076 1.84665 1.90583 1.96492 1.93830 1.94924 1.85995 1.80716 1.91940 1.94972 1.91350 1.99235 1.88098 1.82727 1.96589 1.91896 1.97354 1.90542 1.87245 1.79581 1.97425 1.91958 1.97335 1.92226 1.87820 2.01167 1.92008 1.87584 1.90798 1.89531 1.84527 2.14512 2.13024 2.00781 2.07835 2.13174 2.07307 2.11367 2.09108 2.07843 2.11116 2.09233 2.07959 2.14763 2.05305 2.08131 2.07297 2.10560 2.10458 2.07581 2.10329 2.10407 2.08145 2.08206 2.11965 2.08984 2.09471 2.09863 2.10241 2.08468 2.09609 2.11266 2.07665 2.09385 2.10082 2.08359 2.09875 2.07923 2.10212 2.10183 0.88478 -1.24098 2.96968 -2.44919 1.70824 -0.36429 -1.98997 2.12662 0.12557 1.35079 -0.81582 -2.81687 -0.00762 3.13123 2.93496 -0.20938 0.01591 -3.12297 2.79029 -0.34858 -0.61691 2.57764 2.88159 -0.20704 -2.29990 1.89587 -0.16625 -0.09726 -2.18468 2.03639 1.92728 -0.16014 -2.22226 2.71790 0.67438 -1.41342 0.50724 -1.53628 2.65910 -1.51999 2.71968 0.63188 -0.34836 -2.49958 1.69635 1.71758 -0.43365 -2.52090 -2.49201 1.63995 -0.44730 -0.72460 -2.85954 1.32310 1.32305 -0.81189 -2.91243 -2.84814 1.30011 -0.80043 0.66581 2.80136 -1.37999 2.81209 -1.33555 0.76629 -1.38817 0.74738 2.84921 -2.80012 0.34917 -0.62718 2.52210 1.37812 -1.75578 -3.12332 0.02278 0.01084 -3.12624 3.12742 -0.02949 -0.00651 3.11977 -0.00791 -3.14029 3.12921 -0.00318 -0.00060 3.13613 -3.12699 0.00974 -3.10016 0.04072 -0.01234 3.12854 3.09306 -0.05015 0.00234 -3.14087 -3.13231 0.00054 0.00008 3.13292 3.13650 0.00366 -0.00023 -3.13307 0.01178 -3.13791 -3.12910 0.00440 0.00850 -3.14092 -3.13146 0.00231 -0.00098 3.13876 -3.13440 0.00534 -0.00917 3.13428 3.14032 0.00058 0.00002 0.00026 -0.00014 0.00002 0.00039 0.00009 -0.00020 -0.00011 0.00010 -0.00011 -0.00001 -0.00003 0.00003 -0.00001 0.00003 0.00005 0.00001 0.00004 0.00001 0.00003 0.00001 0.00001 0.00015 0.00008 0.00009 0.00011 0.00005 0.00004 0.00003 0.00004 0.00000 0.00004 -0.00011 0.00011 0.00001 0.00009 0.00002 0.00005 -0.00005 0.00005 -0.00001 0.00004 0.00003 0.00008 0.00002 0.00003 -0.00032 0.00016 0.00016 0.00028 -0.00006 -0.00022 0.00003 -0.00007 0.00003 0.00003 -0.00004 0.00001 -0.00001 -0.00000 0.00003 0.00002 -0.00003 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00007 -0.00005 -0.00003 0.00003 -0.00001 -0.00002 0.00007 -0.00004 -0.00003 0.00005 -0.00007 0.00002 -0.00002 0.00002 0.00000 -0.00000 -0.00002 0.00002 0.00022 -0.00029 0.00006 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00004 0.00004 -0.00001 -0.00001 -0.00005 0.00006 0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00002 -0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00005 -0.00000 0.00005 0.00003 -0.00002 0.00003 -0.00003 -0.00005 -0.00006 -0.00009 0.00001 0.00003 -0.00004 -0.00002 -0.00004 -0.00003 -0.00002 -0.00001 0.00004 0.00003 0.00001 -0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 0.00004 0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00019 -0.00133 0.00063 0.00117 -0.00023 -0.00070 -0.00012 -0.00127 -0.00347 0.00053 0.00357 -0.00014 0.00010 -0.00069 0.00039 0.00016 0.00177 -0.00014 -0.00045 -0.00008 -0.00006 0.00029 0.00008 0.00014 0.00007 0.00035 0.00036 0.00000 -0.00020 -0.00004 -0.00003 -0.00017 0.00002 -0.00003 0.00042 0.00003 0.00013 -0.00004 0.00008 -0.00008 0.00009 0.00008 0.00020 0.00005 0.00007 0.00038 0.00000 -0.00092 0.00104 -0.00097 -0.00062 0.00272 0.00385 0.00043 -0.00062 -0.00267 -0.00446 -0.00095 0.00339 -0.00183 0.00576 -0.00593 -0.00007 -0.00572 0.00194 0.00022 0.00183 0.00015 0.00154 0.00518 -0.00043 -0.00127 -0.00204 -0.00053 -0.00090 0.00153 0.00108 -0.00180 -0.00139 0.00090 -0.00030 -0.00025 -0.00059 -0.00037 0.00032 0.00059 0.00036 0.00065 0.00011 -0.00075 0.00153 -0.00176 0.00024 -0.00029 0.00034 -0.00005 -0.00006 -0.00013 0.00017 0.00052 -0.00086 0.00030 0.00010 -0.00006 -0.00004 -0.00002 -0.00027 0.00029 0.00005 -0.00007 0.00002 -0.00022 0.00018 0.00004 -0.00007 -0.00044 0.00051 0.00006 -0.00014 0.00008 -0.00006 -0.00010 0.00017 -0.00000 -0.00009 0.00009 0.01212 0.00764 0.01067 0.00897 0.00448 0.00751 -0.00453 -0.00429 -0.00421 -0.00138 -0.00114 -0.00106 -0.00498 -0.00496 -0.00808 -0.00806 -0.00276 -0.00278 -0.00474 -0.00476 -0.00064 0.00009 0.00136 0.00209 -0.06100 -0.06905 -0.07006 -0.05464 -0.06268 -0.06370 -0.06138 -0.06943 -0.07044 0.04609 0.04613 0.04276 0.04045 0.04049 0.03712 0.04597 0.04600 0.04264 0.04806 0.04735 0.04963 0.05460 0.05389 0.05617 0.05444 0.05374 0.05602 -0.01025 -0.01014 -0.00921 -0.01019 -0.01008 -0.00915 -0.00675 -0.00664 -0.00571 -0.02310 -0.02154 -0.02223 -0.02131 -0.01976 -0.02045 -0.02411 -0.02256 -0.02325 0.02762 0.02570 0.02690 0.02498 0.02783 0.02591 -0.00008 -0.00036 0.00177 0.00149 0.00036 -0.00088 -0.00156 -0.00280 -0.00059 -0.00100 -0.00031 -0.00072 0.00019 -0.00006 0.00142 0.00117 0.00116 0.00122 0.00039 0.00044 -0.00093 -0.00109 -0.00024 -0.00040 -0.00060 -0.00084 -0.00019 -0.00043 0.00080 0.00103 0.00104 0.00128 -0.00031 -0.00023 -0.00036 -0.00029 0.00000 0.00028 0.00017 0.00044 0.00007 0.00012 -0.00001 0.00004 0.00008 0.00003 -0.00019 -0.00024 0.00003 0.00019 -0.00133 0.00063 0.00117 -0.00023 -0.00070 -0.00012 -0.00135 -0.00349 0.00053 0.00354 -0.00014 0.00010 -0.00062 0.00039 0.00016 0.00183 -0.00014 -0.00045 -0.00008 -0.00006 0.00029 0.00008 0.00014 0.00007 0.00035 0.00036 0.00000 -0.00020 -0.00004 -0.00003 -0.00017 0.00002 -0.00003 0.00042 0.00003 0.00013 -0.00004 0.00008 -0.00008 0.00009 0.00008 0.00020 0.00005 0.00007 0.00038 -0.00000 -0.00092 0.00104 -0.00097 -0.00062 0.00286 0.00401 0.00035 -0.00102 -0.00259 -0.00437 -0.00149 0.00356 -0.00171 0.00590 -0.00576 -0.00015 -0.00602 0.00197 0.00037 0.00192 0.00022 0.00149 0.00483 -0.00028 -0.00120 -0.00196 -0.00041 -0.00096 0.00140 0.00115 -0.00179 -0.00130 0.00088 -0.00032 -0.00025 -0.00059 -0.00037 0.00032 0.00059 0.00036 0.00065 0.00011 -0.00075 0.00153 -0.00176 0.00023 -0.00029 0.00034 -0.00005 -0.00007 -0.00013 0.00017 0.00052 -0.00086 0.00030 0.00010 -0.00006 -0.00004 -0.00002 -0.00027 0.00029 0.00005 -0.00007 0.00002 -0.00022 0.00018 0.00004 -0.00007 -0.00044 0.00051 0.00006 -0.00014 0.00008 -0.00006 -0.00010 0.00017 -0.00000 -0.00009 0.00009 0.01199 0.00777 0.01067 0.00883 0.00462 0.00751 -0.00453 -0.00429 -0.00421 -0.00138 -0.00114 -0.00106 -0.00498 -0.00496 -0.00808 -0.00806 -0.00276 -0.00278 -0.00474 -0.00476 -0.00064 0.00009 0.00136 0.00209 -0.06099 -0.06900 -0.07010 -0.05462 -0.06263 -0.06373 -0.06141 -0.06942 -0.07052 0.04607 0.04616 0.04274 0.04043 0.04051 0.03709 0.04598 0.04607 0.04265 0.04801 0.04735 0.04958 0.05453 0.05387 0.05609 0.05446 0.05380 0.05602 -0.01012 -0.01008 -0.00917 -0.01015 -0.01010 -0.00919 -0.00665 -0.00660 -0.00570 -0.02317 -0.02157 -0.02223 -0.02140 -0.01980 -0.02047 -0.02414 -0.02254 -0.02320 0.02762 0.02570 0.02690 0.02498 0.02783 0.02591 -0.00008 -0.00036 0.00177 0.00149 0.00036 -0.00088 -0.00156 -0.00280 -0.00059 -0.00100 -0.00031 -0.00072 0.00019 -0.00006 0.00142 0.00117 0.00116 0.00122 0.00039 0.00044 -0.00093 -0.00109 -0.00024 -0.00040 -0.00060 -0.00083 -0.00019 -0.00043 0.00080 0.00103 0.00104 0.00128 -0.00031 -0.00023 -0.00036 -0.00029 0.00000 0.00028 0.00017 0.00044 0.00007 0.00012 -0.00001 0.00004 0.00008 0.00003 -0.00019 -0.00024 3.34133 2.33671 2.78326 2.76449 2.59451 2.62050 2.66542 1.90980 2.94754 2.91640 2.05430 2.92488 2.06463 2.06104 2.89515 2.07128 2.06466 2.91003 2.06467 2.06973 2.06555 2.07171 2.87710 2.06802 2.06219 2.64317 2.63896 2.63155 2.05095 2.63419 2.04721 2.64750 2.65078 2.62969 2.04639 2.62660 2.04636 2.63390 2.04116 2.63008 2.05172 2.63609 2.05005 2.63669 2.04977 2.04876 2.07045 2.06878 2.12656 2.20343 2.04156 1.98464 2.00362 1.99161 1.84375 1.84233 1.89210 1.88638 1.84517 1.90939 1.96321 1.94420 1.94348 1.85980 1.80115 1.92136 1.95009 1.91542 1.99257 1.88247 1.83210 1.96560 1.91775 1.97158 1.90501 1.87149 1.79721 1.97540 1.91778 1.97205 1.92314 1.87788 2.01142 1.91948 1.87547 1.90830 1.89590 1.84563 2.14577 2.13035 2.00706 2.07988 2.12998 2.07330 2.11338 2.09142 2.07838 2.11110 2.09220 2.07977 2.14816 2.05219 2.08162 2.07307 2.10554 2.10454 2.07579 2.10302 2.10436 2.08150 2.08199 2.11967 2.08962 2.09489 2.09867 2.10234 2.08424 2.09660 2.11272 2.07651 2.09393 2.10076 2.08348 2.09892 2.07923 2.10203 2.10192 0.89676 -1.23321 2.98035 -2.44036 1.71285 -0.35678 -1.99449 2.12233 0.12136 1.34941 -0.81695 -2.81792 -0.01259 3.12627 2.92688 -0.21744 0.01315 -3.12574 2.78555 -0.35334 -0.61755 2.57772 2.88296 -0.20495 -2.36089 1.82687 -0.23635 -0.15188 -2.24731 1.97266 1.86587 -0.22956 -2.29277 2.76398 0.72054 -1.37068 0.54766 -1.49577 2.69620 -1.47401 2.76574 0.67453 -0.30034 -2.45223 1.74593 1.77211 -0.37978 -2.46480 -2.43754 1.69375 -0.39127 -0.73473 -2.86962 1.31393 1.31290 -0.82199 -2.92163 -2.85479 1.29350 -0.80613 0.64265 2.77979 -1.40223 2.79069 -1.35535 0.74582 -1.41231 0.72484 2.82601 -2.77249 0.37487 -0.60028 2.54709 1.40595 -1.72987 -3.12340 0.02243 0.01261 -3.12475 3.12777 -0.03037 -0.00807 3.11697 -0.00850 -3.14129 3.12889 -0.00390 -0.00041 3.13607 -3.12557 0.01091 -3.09900 0.04194 -0.01195 3.12898 3.09213 -0.05125 0.00210 -3.14128 -3.13290 -0.00030 -0.00011 3.13249 3.13730 0.00470 0.00082 -3.13178 0.01147 -3.13814 -3.12947 0.00411 0.00851 -3.14064 -3.13129 0.00275 -0.00091 3.13888 -3.13441 0.00538 -0.00908 3.13431 3.14013 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000386 0.000062 0.190023 0.037203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.076934e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 663 A 640 A 640 1013 663 87 87 1984.4565550015 44 44 44 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 -0.0478643821 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.238389 0.000000 6.853768 2.292534 0.000000 6.639183 2.296113 2.327580 0.000000 7.794355 2.759867 1.473543 3.687838 0.000000 7.391910 4.131718 2.554102 4.799005 1.560489 0.000000 8.989026 3.576798 2.530278 4.566560 1.545139 2.474008 0.000000 8.534158 5.216361 3.660495 5.987915 2.477714 1.545904 2.401849 0.000000 9.621435 4.812825 3.734587 5.944837 2.417550 2.442375 1.532374 1.538950 0.000000 6.074800 3.616242 1.462570 2.744572 2.524708 3.054462 3.210312 3.944345 4.299970 0.000000 7.221765 1.236430 1.372337 1.386833 2.446729 3.718073 3.391802 4.874647 4.717768 2.478604 0.000000 4.552944 4.435196 2.521288 3.106139 3.599776 3.695302 4.580451 4.788664 5.482573 1.522340 3.256258 0.000000 4.024326 5.635393 3.778684 3.944520 4.884290 4.924356 5.666877 5.830902 6.561729 2.518647 4.411634 1.398665 0.000000 4.026143 4.478731 2.925123 3.449322 3.799752 3.650587 5.097846 4.992752 5.836111 2.555142 3.484589 1.396290 2.405464 0.000000 7.245156 2.877518 3.676595 1.410847 4.934986 6.106006 5.763833 7.319537 7.172496 4.137589 2.494849 4.347184 5.003820 4.543299 0.000000 2.732738 6.647997 4.933982 4.873939 6.009966 5.866710 6.930625 6.846128 7.732579 3.811888 5.462658 2.430441 1.392365 2.790368 5.744773 0.000000 2.731694 5.690428 4.309510 4.476201 5.160679 4.839955 6.471184 6.144747 7.124292 3.836426 4.737436 2.428125 2.786986 1.394057 5.341089 2.426019 0.000000 1.768141 6.652321 5.126616 5.080464 6.104422 5.812332 7.255229 6.964226 7.959222 4.306711 5.577931 2.784816 2.395897 2.397781 5.879104 1.391559 1.389715 0.000000 8.633189 2.929736 4.397735 2.471705 5.427897 6.776466 6.052410 7.885699 7.481918 5.099245 3.074110 5.570834 6.294091 5.781357 1.401014 7.115368 6.658726 7.264026 0.000000 6.643145 4.163980 4.679922 2.407108 6.027012 7.016049 6.966606 8.310806 8.337671 4.866163 3.666711 4.660918 5.038958 4.736688 1.402821 5.471414 5.186975 5.527503 2.418970 0.000000 9.369483 4.221009 5.772812 3.729971 6.802709 8.132467 7.424263 9.268289 8.847428 6.418939 4.443150 6.760846 7.366100 6.904385 2.417135 8.053587 7.625932 8.160072 1.393730 2.777908 0.000000 7.589743 5.155752 5.992015 3.691780 7.289994 8.335207 8.183650 9.632395 9.579439 6.236932 4.873910 6.038913 6.333109 6.065850 2.425744 6.654819 6.393613 6.673384 2.792994 1.391737 2.405637 0.000000 8.920199 5.187524 6.461733 4.217130 7.633571 8.837657 8.392750 10.069902 9.815346 6.915260 5.197127 6.972420 7.396521 7.039033 2.808223 7.868296 7.525604 7.918012 2.427665 2.418001 1.394911 1.395173 0.000000 8.288431 2.285080 2.053003 3.825517 1.086807 2.166978 2.150573 3.124206 2.858546 3.387590 2.460760 4.324644 5.674806 4.273706 4.875860 6.720768 5.578361 6.660405 5.183820 6.025286 6.500133 7.189938 7.402670 0.000000 7.584949 4.311427 3.187898 5.235137 2.179496 1.092633 3.240948 2.190301 3.020481 3.903023 4.110751 4.328884 5.617287 3.938019 6.433317 6.409060 4.991519 6.125907 7.057772 7.308624 8.359076 8.575380 9.051264 2.271634 0.000000 6.395291 4.541442 2.621828 4.691566 2.220715 1.090601 3.211083 2.196603 3.334331 2.652674 3.866702 2.920591 4.060335 2.854023 6.040944 4.899729 3.951643 4.835995 6.908235 6.774518 8.244412 8.136161 8.798454 2.956370 1.750093 0.000000 8.760540 4.084700 2.653056 4.555861 2.178337 2.947216 1.095865 2.755341 2.162797 2.829556 3.623784 4.279042 5.159845 5.069708 5.803597 6.488031 6.417591 7.008470 6.194592 6.934324 7.565990 8.178889 8.465326 3.029408 3.910668 3.378516 0.000000 9.744567 3.317246 2.982987 4.620047 2.197697 3.406643 1.092489 3.391518 2.216237 3.860326 3.431174 5.286104 6.371357 5.802766 5.634356 7.663419 7.194606 8.000448 5.668797 6.942713 6.986090 8.049761 8.078326 2.377771 4.008630 4.194348 1.767857 0.000000 8.994179 6.040280 4.616028 6.928126 3.378781 2.209970 3.378652 1.092650 2.209159 4.930808 5.787463 5.611718 6.642654 5.637262 8.239470 7.539632 6.666396 7.533181 8.802056 9.202828 10.169664 10.518913 10.964743 3.823779 2.399062 2.792738 3.812950 4.274024 0.000000 8.298780 5.766652 3.908369 6.178245 3.033101 2.178414 2.785846 1.095495 2.162366 3.785980 5.228283 4.592646 5.423333 5.017413 7.562438 6.450199 6.113227 6.734836 8.224716 8.482995 9.616587 9.837794 10.356846 3.896635 3.025702 2.366447 2.696867 3.839086 1.762170 0.000000 10.385348 5.694555 4.589996 6.741467 3.400902 3.413106 2.204135 2.209358 1.093084 4.969368 5.577068 6.211812 7.160365 6.709562 7.965010 8.369702 7.986866 8.717959 8.227447 9.147755 9.585138 10.381875 10.587569 3.893575 4.042474 4.182990 2.464904 2.696197 2.699776 2.443419 0.000000 10.199520 4.841358 4.215217 6.331208 2.776152 2.835681 2.167582 2.175323 1.096336 5.041729 5.003608 6.168988 7.352333 6.335499 7.459517 8.477990 7.607568 8.571219 7.643250 8.667772 8.964909 9.850665 9.991845 2.796990 3.034947 3.876449 3.061888 2.483227 2.465024 3.057908 1.766924 0.000000 6.507587 3.849298 2.105252 2.636522 3.255654 4.025057 3.599056 4.738781 4.857818 1.094310 2.708803 2.148792 2.662981 3.369649 3.896617 4.028623 4.530479 4.772504 4.794346 4.621430 6.064429 5.928185 6.558387 4.066906 4.911191 3.708865 3.005602 4.049716 5.781474 4.486922 5.385041 5.645441 0.000000 6.494194 4.327011 2.070856 3.796446 2.512799 2.678636 2.871230 3.207428 3.695974 1.091194 3.326665 2.137179 2.929589 3.121773 5.193893 4.204023 4.342731 4.757646 6.076346 5.955622 7.421472 7.323341 7.976238 3.554835 3.687953 2.262178 2.327946 3.726233 4.197237 2.838194 4.241443 4.579581 1.742275 0.000000 5.722549 3.153089 2.478390 1.010686 3.938995 4.795645 4.880618 6.004216 6.183314 2.377168 2.053949 2.332304 3.008430 2.786816 2.039708 3.879610 3.705583 4.152270 3.316766 2.498651 4.446283 3.880868 4.683131 4.272581 5.293404 4.460958 4.726901 5.129391 6.934341 6.058778 6.962522 6.683385 2.293890 3.466728 0.000000 4.874046 5.978738 4.105635 4.243007 5.202275 5.374163 5.711591 6.073168 6.663985 2.706306 4.746042 2.154863 1.085314 3.391679 5.275863 2.141438 3.872237 3.377534 6.475381 5.378127 7.540793 6.625557 7.618861 6.075662 6.201300 4.595880 5.025533 6.367935 6.955093 5.537015 7.124944 7.545253 2.467054 2.974644 3.377930 0.000000 4.873663 3.855341 2.579551 3.383348 3.206800 3.070640 4.661616 4.555496 5.330447 2.768262 3.075059 2.151873 3.390661 1.083359 4.466461 3.873622 2.142065 3.377167 5.553358 4.857588 6.711630 6.157271 6.983052 3.473186 3.140167 2.504134 4.863003 5.313535 5.139090 4.812007 6.298927 5.670490 3.700885 3.308595 3.015913 4.292006 0.000000 2.872303 7.599259 5.888821 5.703824 6.982520 6.843709 7.799139 7.722651 8.604296 4.674258 6.395210 3.412614 2.156012 3.873272 6.477441 1.082921 3.406056 2.154671 7.839531 6.081988 8.698597 7.163731 8.415918 7.734558 7.431458 5.864555 7.259324 8.525505 8.416467 7.227926 9.167092 9.404538 4.725698 4.997923 4.696518 2.471939 4.956489 0.000000 2.870770 6.067283 4.944521 5.093430 5.651792 5.230198 7.064912 6.594782 7.616881 4.709515 5.271591 3.409553 3.869829 2.156104 5.833269 3.406100 1.082869 2.152662 7.093117 5.623070 7.986468 6.729070 7.840949 5.909687 5.156419 4.418288 7.147287 7.767770 6.989454 6.688660 8.540241 7.976992 5.471895 5.203624 4.440449 4.955049 2.471599 4.298691 0.000000 9.239529 2.419722 4.143937 2.722419 4.955803 6.410724 5.397460 7.391429 6.811677 5.024065 2.854000 5.759830 6.606988 6.032761 2.154928 7.571172 7.068603 7.760268 1.080157 3.400347 2.150746 3.873099 3.404373 4.640926 6.704240 6.698243 5.617764 4.870715 8.303873 7.787689 7.512230 6.910803 4.741670 5.889949 3.693877 6.735949 5.691283 8.343176 7.521318 0.000000 5.590033 4.617524 4.648862 2.609248 6.049753 6.838890 7.080281 8.163758 8.381693 4.584333 3.893648 4.066144 4.278256 4.091989 2.155045 4.525575 4.342844 4.544346 3.401477 1.085763 3.863662 2.152059 3.401567 6.175455 7.150360 6.436265 6.977567 7.220651 9.028695 8.252680 9.200182 8.788215 4.418998 5.655918 2.268598 4.712736 4.401635 5.106665 4.817367 4.296654 0.000000 10.440856 4.704475 6.472681 4.607583 7.365583 8.764728 7.858566 9.824697 9.259709 7.221658 5.131138 7.694132 8.346344 7.852453 3.394688 9.090808 8.631944 9.209463 2.141143 3.862678 1.084799 3.391492 2.152748 6.976402 8.965822 8.982110 8.055030 7.287585 10.713425 10.224275 9.954920 9.298403 6.848894 8.174550 5.403689 8.479025 7.586549 9.742497 8.972499 2.463471 4.948428 0.000000 7.420918 6.142898 6.815319 4.549471 8.151345 9.093717 9.102481 10.426884 10.475784 6.927893 5.783833 6.531089 6.660407 6.494862 3.403611 6.773018 6.603264 6.737280 3.877610 2.143510 3.393186 1.084662 2.155851 8.090617 9.318185 8.799442 9.058666 9.033639 11.294715 10.589330 11.288129 10.776086 6.630333 8.011758 4.557141 6.980030 6.689554 7.170777 6.884606 4.957716 2.468369 4.294637 0.000000 9.709623 6.189033 7.541166 5.301119 8.693129 9.903006 9.434515 11.138742 10.856887 7.993713 6.264661 8.019958 8.390933 8.058207 3.892338 8.793250 8.468719 8.820456 3.409266 3.401704 2.157207 2.157268 1.084122 8.424621 10.088346 9.870386 9.515089 9.077267 12.026238 11.437158 11.622375 11.003957 7.614907 9.055009 5.746304 8.600001 8.006537 9.286215 8.735450 4.298542 4.298605 2.486103 2.490620 0.000000 C19H21ClN2O 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 0 307.6690999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3158,5.4713,-.5454;.5568,-2.7134,-.8933;-.9706,-1.3207,.0982;1.3104,-.9086,.3097;-2.0963,-2.116,-.423;-3.3162,-1.2744,-.9115;-2.6699,-3.129,.5929;-4.5619,-1.9265,-.2691;-4.1075,-3.3473,.1094;-1.2435,-.2998,1.1093;.3078,-1.7156,-.2069;-1.0008,1.1359,.6648;-.8294,2.1283,1.6354;-.9524,1.4981,-.6828;2.6982,-1.083,.1249;-.6266,3.4582,1.2764;-.7453,2.8235,-1.0621;-.5869,3.7886,-.0748;3.3064,-2.3428,.0479;3.4984,.0683,.0804;4.6906,-2.4352,-.0861;4.8807,-.0375,-.0416;5.487,-1.2908,-.1314;-1.6967,-2.6692,-1.2689;-3.3688,-1.3176,-2.0021;-3.2309,-.2201,-.6458;-2.6817,-2.6875,1.5958;-2.0699,-4.0409,.6371;-5.4306,-1.9169,-.9318;-4.8406,-1.3836,.6407;-4.7471,-3.8152,.8622;-4.1109,-3.9931,-.7765;-.6606,-.5024,2.013;-2.2895,-.4009,1.4032;1.0507,.0296,.5811;-.8497,1.8631,2.6876;-1.0627,.7408,-1.4496;-.4935,4.2203,2.0341;-.704,3.0955,-2.1095;2.7033,-3.2377,.0931;3.0304,1.0462,.1405;5.1484,-3.4167,-.1481;5.4827,.8642,-.0736;6.5631,-1.3742,-.2332; 0.2015384 0.1935734 0.1057740 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.46D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 9.86D-07 NBFU= 638 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= 654 654 654 654 654 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1381.96603383392 -1381.96603383 1 1.376701190434e+03 -7.204377084237e+03 2.461306400411e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 28311552000 LenX= 28310652213 LenY= 28310211981 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= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 13617 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 28311552000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 380. 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= 780000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.79D-14 1.00D-09 XBig12= 2.93D+02 9.11D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.79D-14 1.00D-09 XBig12= 4.07D+01 1.14D+00. 132 vectors produced by pass 2 Test12= 4.79D-14 1.00D-09 XBig12= 2.39D-01 4.36D-02. 132 vectors produced by pass 3 Test12= 4.79D-14 1.00D-09 XBig12= 8.98D-04 3.71D-03. 132 vectors produced by pass 4 Test12= 4.79D-14 1.00D-09 XBig12= 2.65D-06 2.07D-04. 118 vectors produced by pass 5 Test12= 4.79D-14 1.00D-09 XBig12= 5.74D-09 1.06D-05. 39 vectors produced by pass 6 Test12= 4.79D-14 1.00D-09 XBig12= 8.30D-12 3.22D-07. 3 vectors produced by pass 7 Test12= 4.79D-14 1.00D-09 XBig12= 8.67D-15 7.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 820 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 342.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.485 13.773 391.290 -6.731 1.636 275.972 370.782 13.930 428.090 -9.387 5.221 324.563 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT41791.300S Thu Feb 2 18:39:48 2023 -101.55904 -19.08984 -14.34646 -14.34270 -10.30437 -10.24274 -10.22323 -10.21605 -10.20171 -10.19589 -10.19138 -10.19064 -10.18798 -10.18637 -10.17585 -10.17479 -10.17466 -10.17134 -10.16954 -10.15989 -10.15821 -10.15786 -10.15744 -9.47359 -7.23802 -7.22853 -7.22819 -1.05660 -0.95261 -0.93231 -0.89850 -0.85125 -0.84880 -0.82583 -0.76979 -0.76522 -0.75094 -0.74896 -0.70756 -0.70687 -0.69163 -0.63413 -0.62917 -0.61788 -0.59988 -0.58096 -0.56980 -0.55707 -0.54597 -0.52924 -0.51651 -0.49942 -0.48298 -0.47792 -0.47568 -0.46480 -0.45783 -0.45281 -0.43890 -0.43583 -0.43423 -0.43245 -0.42440 -0.41950 -0.41216 -0.40820 -0.39696 -0.38079 -0.36961 -0.36759 -0.36464 -0.36103 -0.34952 -0.34845 -0.33905 -0.33694 -0.33285 -0.32481 -0.32245 -0.31880 -0.30935 -0.28009 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3.81465 3.84407 3.91001 3.92776 3.96634 3.97808 3.98900 4.00698 4.04474 4.05745 4.06714 4.09513 4.12217 4.14825 4.16379 4.17697 4.19325 4.26205 4.29166 4.35009 4.37525 4.77667 4.84035 4.85071 4.94692 4.96651 5.13649 5.19759 5.34240 5.83144 9.77872 23.58988 23.62563 23.83051 23.87058 23.88625 23.91581 23.93340 23.94825 23.95632 23.96141 23.96223 23.97057 23.98283 24.06150 24.06877 24.09391 24.10196 24.17361 24.19693 25.84856 26.11389 26.60762 35.58763 35.66259 50.06045 215.77137 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 Cl O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.408163 -0.470482 0.310557 -0.132031 -0.163453 -0.457265 0.039611 -0.323395 -0.527344 -1.054083 -0.063676 0.693905 -0.039035 -0.811250 0.041351 -0.635666 -0.480716 0.558764 0.086449 0.278238 -0.451354 -0.506711 -0.147607 0.195516 0.169214 0.186477 0.159784 0.163779 0.158294 0.156722 0.160429 0.159322 0.228807 0.256472 0.355680 0.160966 0.181387 0.178599 0.176342 0.161100 0.165511 0.159099 0.158164 0.155364 -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 Cl O N N C C C C C C C C C C C C C C C C C C C 0.408163 -0.470482 0.310557 0.223649 0.032063 -0.101574 0.363174 -0.008379 -0.207593 -0.568804 -0.063676 0.693905 0.121931 -0.629863 0.041351 -0.457067 -0.304374 0.558764 0.247549 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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;1;3;4;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7117,5.154,-.4885;-.5825,-2.7495,-.8659;-1.4804,-.8811,.1132;.7833,-1.3655,.3553;-2.8165,-1.1897,-.4262;-3.619,.0518,-.9259;-3.7454,-1.909,.5774;-5.0275,-.0785,-.3024;-5.1515,-1.5654,.0747;-1.359,.1673,1.1257;-.4435,-1.7316,-.1778;-.5837,1.4033,.6915;-.0616,2.2565,1.6691;-.3832,1.7198,-.6536;2.0034,-2.0537,.1872;.6356,3.4099,1.3192;.3166,2.8673,-1.0238;.816,3.7002,-.0297;2.089,-3.45,.1116;3.1812,-1.2922,.1585;3.3363,-4.0609,-.0054;4.4215,-1.9148,.0535;4.5079,-3.3045,-.0349;-2.6454,-1.8534,-1.2697;-3.6693,.0316,-2.0172;-3.1436,.9949,-.6539;-3.6023,-1.4958,1.5823;-3.5369,-2.9804,.6247;-5.8186,.2599,-.9759;-5.0917,.5297,.6065;-5.931,-1.7553,.8171;-5.3878,-2.1618,-.8144;-.9089,-.2413,2.0357;-2.369,.4708,1.4059;.8955,-.3989,.6281;-.1953,2.0191,2.7196;-.7622,1.0608,-1.4255;1.0377,4.0646,2.0823;.4722,3.103,-2.0691;1.1908,-4.049,.1448;3.1186,-.2098,.2175;3.3881,-5.1427,-.0664;5.321,-1.309,.0335;5.4731,-3.79,-.1236; Gaussian 16 2-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H21ClN2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 307.6690999999998 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oldchk=/home/apulgar/almacen/pesticidas/B/pencycuron/gaussian/octanol/CONF2/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pencycuron CONF2 octanol 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 663 A 640 A 640 1013 663 87 87 1984.4565550015 44 44 44 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 -0.0478643821 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.238389 0.000000 6.853768 2.292534 0.000000 6.639183 2.296113 2.327580 0.000000 7.794355 2.759867 1.473543 3.687838 0.000000 7.391910 4.131718 2.554102 4.799005 1.560489 0.000000 8.989026 3.576798 2.530278 4.566560 1.545139 2.474008 0.000000 8.534158 5.216361 3.660495 5.987915 2.477714 1.545904 2.401849 0.000000 9.621435 4.812825 3.734587 5.944837 2.417550 2.442375 1.532374 1.538950 0.000000 6.074800 3.616242 1.462570 2.744572 2.524708 3.054462 3.210312 3.944345 4.299970 0.000000 7.221765 1.236430 1.372337 1.386833 2.446729 3.718073 3.391802 4.874647 4.717768 2.478604 0.000000 4.552944 4.435196 2.521288 3.106139 3.599776 3.695302 4.580451 4.788664 5.482573 1.522340 3.256258 0.000000 4.024326 5.635393 3.778684 3.944520 4.884290 4.924356 5.666877 5.830902 6.561729 2.518647 4.411634 1.398665 0.000000 4.026143 4.478731 2.925123 3.449322 3.799752 3.650587 5.097846 4.992752 5.836111 2.555142 3.484589 1.396290 2.405464 0.000000 7.245156 2.877518 3.676595 1.410847 4.934986 6.106006 5.763833 7.319537 7.172496 4.137589 2.494849 4.347184 5.003820 4.543299 0.000000 2.732738 6.647997 4.933982 4.873939 6.009966 5.866710 6.930625 6.846128 7.732579 3.811888 5.462658 2.430441 1.392365 2.790368 5.744773 0.000000 2.731694 5.690428 4.309510 4.476201 5.160679 4.839955 6.471184 6.144747 7.124292 3.836426 4.737436 2.428125 2.786986 1.394057 5.341089 2.426019 0.000000 1.768141 6.652321 5.126616 5.080464 6.104422 5.812332 7.255229 6.964226 7.959222 4.306711 5.577931 2.784816 2.395897 2.397781 5.879104 1.391559 1.389715 0.000000 8.633189 2.929736 4.397735 2.471705 5.427897 6.776466 6.052410 7.885699 7.481918 5.099245 3.074110 5.570834 6.294091 5.781357 1.401014 7.115368 6.658726 7.264026 0.000000 6.643145 4.163980 4.679922 2.407108 6.027012 7.016049 6.966606 8.310806 8.337671 4.866163 3.666711 4.660918 5.038958 4.736688 1.402821 5.471414 5.186975 5.527503 2.418970 0.000000 9.369483 4.221009 5.772812 3.729971 6.802709 8.132467 7.424263 9.268289 8.847428 6.418939 4.443150 6.760846 7.366100 6.904385 2.417135 8.053587 7.625932 8.160072 1.393730 2.777908 0.000000 7.589743 5.155752 5.992015 3.691780 7.289994 8.335207 8.183650 9.632395 9.579439 6.236932 4.873910 6.038913 6.333109 6.065850 2.425744 6.654819 6.393613 6.673384 2.792994 1.391737 2.405637 0.000000 8.920199 5.187524 6.461733 4.217130 7.633571 8.837657 8.392750 10.069902 9.815346 6.915260 5.197127 6.972420 7.396521 7.039033 2.808223 7.868296 7.525604 7.918012 2.427665 2.418001 1.394911 1.395173 0.000000 8.288431 2.285080 2.053003 3.825517 1.086807 2.166978 2.150573 3.124206 2.858546 3.387590 2.460760 4.324644 5.674806 4.273706 4.875860 6.720768 5.578361 6.660405 5.183820 6.025286 6.500133 7.189938 7.402670 0.000000 7.584949 4.311427 3.187898 5.235137 2.179496 1.092633 3.240948 2.190301 3.020481 3.903023 4.110751 4.328884 5.617287 3.938019 6.433317 6.409060 4.991519 6.125907 7.057772 7.308624 8.359076 8.575380 9.051264 2.271634 0.000000 6.395291 4.541442 2.621828 4.691566 2.220715 1.090601 3.211083 2.196603 3.334331 2.652674 3.866702 2.920591 4.060335 2.854023 6.040944 4.899729 3.951643 4.835995 6.908235 6.774518 8.244412 8.136161 8.798454 2.956370 1.750093 0.000000 8.760540 4.084700 2.653056 4.555861 2.178337 2.947216 1.095865 2.755341 2.162797 2.829556 3.623784 4.279042 5.159845 5.069708 5.803597 6.488031 6.417591 7.008470 6.194592 6.934324 7.565990 8.178889 8.465326 3.029408 3.910668 3.378516 0.000000 9.744567 3.317246 2.982987 4.620047 2.197697 3.406643 1.092489 3.391518 2.216237 3.860326 3.431174 5.286104 6.371357 5.802766 5.634356 7.663419 7.194606 8.000448 5.668797 6.942713 6.986090 8.049761 8.078326 2.377771 4.008630 4.194348 1.767857 0.000000 8.994179 6.040280 4.616028 6.928126 3.378781 2.209970 3.378652 1.092650 2.209159 4.930808 5.787463 5.611718 6.642654 5.637262 8.239470 7.539632 6.666396 7.533181 8.802056 9.202828 10.169664 10.518913 10.964743 3.823779 2.399062 2.792738 3.812950 4.274024 0.000000 8.298780 5.766652 3.908369 6.178245 3.033101 2.178414 2.785846 1.095495 2.162366 3.785980 5.228283 4.592646 5.423333 5.017413 7.562438 6.450199 6.113227 6.734836 8.224716 8.482995 9.616587 9.837794 10.356846 3.896635 3.025702 2.366447 2.696867 3.839086 1.762170 0.000000 10.385348 5.694555 4.589996 6.741467 3.400902 3.413106 2.204135 2.209358 1.093084 4.969368 5.577068 6.211812 7.160365 6.709562 7.965010 8.369702 7.986866 8.717959 8.227447 9.147755 9.585138 10.381875 10.587569 3.893575 4.042474 4.182990 2.464904 2.696197 2.699776 2.443419 0.000000 10.199520 4.841358 4.215217 6.331208 2.776152 2.835681 2.167582 2.175323 1.096336 5.041729 5.003608 6.168988 7.352333 6.335499 7.459517 8.477990 7.607568 8.571219 7.643250 8.667772 8.964909 9.850665 9.991845 2.796990 3.034947 3.876449 3.061888 2.483227 2.465024 3.057908 1.766924 0.000000 6.507587 3.849298 2.105252 2.636522 3.255654 4.025057 3.599056 4.738781 4.857818 1.094310 2.708803 2.148792 2.662981 3.369649 3.896617 4.028623 4.530479 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9.209463 2.141143 3.862678 1.084799 3.391492 2.152748 6.976402 8.965822 8.982110 8.055030 7.287585 10.713425 10.224275 9.954920 9.298403 6.848894 8.174550 5.403689 8.479025 7.586549 9.742497 8.972499 2.463471 4.948428 0.000000 7.420918 6.142898 6.815319 4.549471 8.151345 9.093717 9.102481 10.426884 10.475784 6.927893 5.783833 6.531089 6.660407 6.494862 3.403611 6.773018 6.603264 6.737280 3.877610 2.143510 3.393186 1.084662 2.155851 8.090617 9.318185 8.799442 9.058666 9.033639 11.294715 10.589330 11.288129 10.776086 6.630333 8.011758 4.557141 6.980030 6.689554 7.170777 6.884606 4.957716 2.468369 4.294637 0.000000 9.709623 6.189033 7.541166 5.301119 8.693129 9.903006 9.434515 11.138742 10.856887 7.993713 6.264661 8.019958 8.390933 8.058207 3.892338 8.793250 8.468719 8.820456 3.409266 3.401704 2.157207 2.157268 1.084122 8.424621 10.088346 9.870386 9.515089 9.077267 12.026238 11.437158 11.622375 11.003957 7.614907 9.055009 5.746304 8.600001 8.006537 9.286215 8.735450 4.298542 4.298605 2.486103 2.490620 0.000000 C19H21ClN2O 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 0 307.6690999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3158,5.4713,-.5454;.5568,-2.7134,-.8933;-.9706,-1.3207,.0982;1.3104,-.9086,.3097;-2.0963,-2.116,-.423;-3.3162,-1.2744,-.9115;-2.6699,-3.129,.5929;-4.5619,-1.9265,-.2691;-4.1075,-3.3473,.1094;-1.2435,-.2998,1.1093;.3078,-1.7156,-.2069;-1.0008,1.1359,.6648;-.8294,2.1283,1.6354;-.9524,1.4981,-.6828;2.6982,-1.083,.1249;-.6266,3.4582,1.2764;-.7453,2.8235,-1.0621;-.5869,3.7886,-.0748;3.3064,-2.3428,.0479;3.4984,.0683,.0804;4.6906,-2.4352,-.0861;4.8807,-.0375,-.0416;5.487,-1.2908,-.1314;-1.6967,-2.6692,-1.2689;-3.3688,-1.3176,-2.0021;-3.2309,-.2201,-.6458;-2.6817,-2.6875,1.5958;-2.0699,-4.0409,.6371;-5.4306,-1.9169,-.9318;-4.8406,-1.3836,.6407;-4.7471,-3.8152,.8622;-4.1109,-3.9931,-.7765;-.6606,-.5024,2.013;-2.2895,-.4009,1.4032;1.0507,.0296,.5811;-.8497,1.8631,2.6876;-1.0627,.7408,-1.4496;-.4935,4.2203,2.0341;-.704,3.0955,-2.1095;2.7033,-3.2377,.0931;3.0304,1.0462,.1405;5.1484,-3.4167,-.1481;5.4827,.8642,-.0736;6.5631,-1.3742,-.2332; 0.2015384 0.1935734 0.1057740 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.46D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 9.86D-07 NBFU= 638 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= 654 654 654 654 654 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1381.96603383383 -1381.96603383405 -0.000000000221 -1381.96603383 2 1.376701190190e+03 -7.204377082861e+03 2.461306399278e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 28311552000 LenX= 28310652213 LenY= 28310211981 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. PT616.800S Thu Feb 2 18:40:22 2023 -101.55904 -19.08984 -14.34646 -14.34270 -10.30437 -10.24274 -10.22323 -10.21605 -10.20171 -10.19589 -10.19138 -10.19064 -10.18798 -10.18637 -10.17585 -10.17479 -10.17466 -10.17134 -10.16954 -10.15989 -10.15821 -10.15786 -10.15744 -9.47359 -7.23802 -7.22853 -7.22819 -1.05660 -0.95261 -0.93231 -0.89850 -0.85125 -0.84880 -0.82583 -0.76979 -0.76522 -0.75094 -0.74896 -0.70756 -0.70687 -0.69163 -0.63413 -0.62917 -0.61788 -0.59988 -0.58096 -0.56980 -0.55707 -0.54597 -0.52924 -0.51651 -0.49942 -0.48298 -0.47792 -0.47568 -0.46480 -0.45783 -0.45281 -0.43890 -0.43583 -0.43423 -0.43245 -0.42440 -0.41950 -0.41216 -0.40820 -0.39696 -0.38079 -0.36961 -0.36759 -0.36464 -0.36103 -0.34952 -0.34845 -0.33905 -0.33694 -0.33285 -0.32481 -0.32245 -0.31880 -0.30935 -0.28009 -0.27282 -0.25851 -0.25641 -0.24610 -0.22382 -0.03158 -0.02884 -0.01657 -0.01601 0.00030 0.00616 0.01256 0.01452 0.01749 0.02581 0.03163 0.03315 0.03525 0.04118 0.04513 0.04754 0.04953 0.05358 0.05562 0.05765 0.06194 0.06448 0.06727 0.06913 0.07449 0.08214 0.08409 0.08741 0.09202 0.09226 0.09555 0.09963 0.10676 0.10942 0.10991 0.11310 0.11607 0.11917 0.12374 0.12490 0.12954 0.13091 0.13296 0.13377 0.13741 0.14033 0.14230 0.14477 0.14876 0.15191 0.15404 0.15804 0.15954 0.16465 0.16784 0.16958 0.17088 0.17408 0.17770 0.17797 0.18212 0.18550 0.18682 0.19023 0.19112 0.19472 0.19537 0.19946 0.20249 0.20418 0.20532 0.20963 0.21122 0.21692 0.21871 0.22052 0.22412 0.22571 0.22692 0.22787 0.23088 0.23274 0.23408 0.23673 0.23845 0.24119 0.24676 0.25114 0.25293 0.25586 0.25631 0.26009 0.26444 0.26760 0.27173 0.27429 0.27884 0.28139 0.28474 0.28649 0.28740 0.28811 0.29434 0.29691 0.30057 0.30279 0.30724 0.30972 0.31143 0.31655 0.32156 0.32396 0.32689 0.33107 0.33442 0.33666 0.33899 0.34379 0.34451 0.34837 0.34994 0.35995 0.36366 0.36575 0.36981 0.37756 0.37949 0.38349 0.39259 0.39384 0.40344 0.40574 0.41381 0.42625 0.43006 0.43939 0.44287 0.44949 0.45956 0.46546 0.47036 0.47584 0.47956 0.48614 0.50179 0.50670 0.51138 0.52146 0.52832 0.53079 0.53546 0.53724 0.54164 0.55203 0.55773 0.56406 0.56496 0.57313 0.57764 0.57908 0.58415 0.58807 0.59187 0.59602 0.60126 0.61109 0.61427 0.61713 0.62679 0.63053 0.63359 0.64105 0.64695 0.65053 0.65508 0.65861 0.66850 0.66911 0.67904 0.68495 0.68725 0.69323 0.69958 0.70249 0.70538 0.71175 0.71204 0.71459 0.71633 0.72158 0.72771 0.73169 0.73535 0.73743 0.74635 0.74687 0.75204 0.75538 0.75854 0.76165 0.76442 0.77474 0.77774 0.78864 0.79025 0.79927 0.80667 0.80914 0.82024 0.82626 0.83326 0.83594 0.83962 0.84149 0.84432 0.85075 0.85646 0.86316 0.86427 0.86921 0.87980 0.88346 0.88437 0.89973 0.90586 0.91031 0.91697 0.92044 0.92666 0.93301 0.93550 0.94772 0.95546 0.95645 0.96630 0.98775 0.99352 1.00319 1.00847 1.01925 1.02457 1.03513 1.03927 1.04803 1.05074 1.05871 1.06593 1.08491 1.09308 1.09443 1.10638 1.11092 1.11231 1.13547 1.14159 1.14821 1.16256 1.18216 1.18583 1.19367 1.20925 1.21739 1.22612 1.23709 1.24122 1.26143 1.26575 1.28161 1.29558 1.31527 1.32088 1.32898 1.34123 1.34464 1.36254 1.36910 1.40234 1.40972 1.42669 1.43549 1.45202 1.46529 1.47839 1.49363 1.50375 1.50832 1.51231 1.52289 1.52856 1.53807 1.54181 1.54778 1.55811 1.56129 1.56815 1.57108 1.57412 1.57718 1.57877 1.58188 1.58795 1.59429 1.60241 1.61424 1.62058 1.62684 1.63744 1.64321 1.65887 1.66563 1.66698 1.67486 1.68230 1.68919 1.69527 1.70623 1.71059 1.71767 1.71886 1.73543 1.74473 1.74935 1.76383 1.77244 1.77931 1.78776 1.78972 1.79119 1.81232 1.82103 1.83038 1.83516 1.84358 1.85117 1.85779 1.86152 1.87170 1.87516 1.88310 1.89052 1.90867 1.91639 1.92354 1.92519 1.93025 1.93632 1.94585 1.95006 1.95374 1.96397 1.97119 1.97849 1.98247 1.98952 1.99670 2.00269 2.01654 2.02584 2.02797 2.03318 2.05076 2.06610 2.08232 2.08943 2.09221 2.10344 2.11929 2.13726 2.14784 2.16509 2.18283 2.19207 2.20066 2.21652 2.23166 2.24096 2.25169 2.26235 2.27270 2.28215 2.28902 2.29733 2.30176 2.32634 2.33488 2.34526 2.35032 2.37435 2.39068 2.39701 2.40413 2.41772 2.42124 2.42575 2.43022 2.44915 2.46798 2.47616 2.49033 2.50617 2.51252 2.52479 2.53343 2.54342 2.54739 2.57520 2.57737 2.60072 2.61715 2.63140 2.64238 2.65425 2.65671 2.65801 2.67026 2.68620 2.68997 2.69584 2.69978 2.70554 2.70969 2.72455 2.73057 2.73668 2.74900 2.75402 2.76334 2.76417 2.77103 2.78502 2.79104 2.79576 2.79753 2.79836 2.80735 2.81075 2.81444 2.82012 2.83507 2.84118 2.85652 2.86097 2.86339 2.87049 2.88037 2.88544 2.90051 2.91148 2.92619 2.92913 2.93871 2.94129 2.94576 2.94877 2.96045 2.97308 2.98387 2.99293 3.01123 3.04310 3.05124 3.08227 3.08774 3.10681 3.11605 3.12850 3.15184 3.17534 3.19395 3.21137 3.24320 3.27939 3.31758 3.33779 3.35257 3.35693 3.37230 3.37979 3.38505 3.42113 3.47378 3.49910 3.50633 3.51195 3.54296 3.59185 3.60377 3.61414 3.64524 3.66407 3.67711 3.71155 3.74523 3.77237 3.81465 3.84407 3.91001 3.92776 3.96634 3.97808 3.98900 4.00698 4.04474 4.05745 4.06714 4.09513 4.12217 4.14825 4.16379 4.17697 4.19325 4.26205 4.29166 4.35009 4.37525 4.77667 4.84035 4.85071 4.94692 4.96651 5.13649 5.19759 5.34240 5.83144 9.77872 23.58988 23.62563 23.83051 23.87058 23.88625 23.91581 23.93340 23.94825 23.95632 23.96141 23.96223 23.97057 23.98283 24.06150 24.06877 24.09391 24.10196 24.17361 24.19693 25.84856 26.11389 26.60762 35.58763 35.66259 50.06045 215.77137 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 Cl O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.408163 -0.470482 0.310557 -0.132032 -0.163453 -0.457265 0.039611 -0.323395 -0.527344 -1.054083 -0.063676 0.693904 -0.039035 -0.811250 0.041352 -0.635666 -0.480716 0.558764 0.086449 0.278238 -0.451355 -0.506711 -0.147607 0.195516 0.169214 0.186477 0.159784 0.163779 0.158294 0.156722 0.160429 0.159322 0.228807 0.256472 0.355680 0.160966 0.181387 0.178599 0.176342 0.161100 0.165511 0.159099 0.158164 0.155364 -0.00000 -3.5585 1.9329 3.5873 5.4100 -136.5544 -164.7773 -141.0158 9.1242 0.0258 -1.4146 10.8948 -17.3281 6.4333 9.1242 0.0258 -1.4146 25.2163 -47.5212 7.2885 4.5774 -20.5247 -6.9155 -34.8998 27.1770 30.4921 -5.1878 -6344.1996 -6659.9526 -608.4948 14.7092 -45.5002 32.6501 29.2911 1.0942 6.4668 -2090.1847 -1309.0829 -1122.5414 12.6049 8.1118 32.9821 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2023-02-02T00:00:00.000 0 Wavefunction pencycuron CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1381.9660338 RMSD=7.069e-09 Dipole=-1.0256313,1.2352244,1.3973473 Quadrupole=9.8507021,-14.6247384,4.7740363,-2.5257123,-0.3122849,-1.0107156 PG=C01 [X(C19H21Cl1N2O1)] 0 1.7117415428 5.1540230993 -0.4884942131 0 -0.5824749951 -2.7494676487 -0.8659380852 0 -1.4803814347 -0.8810830381 0.1131505974 0 0.7833050077 -1.3655397276 0.3553410437 0 -2.8164753172 -1.1897412069 -0.4262114151 0 -3.618972183 0.0518148589 -0.9258731637 0 -3.74535774 -1.9090125198 0.5774228598 0 -5.0275492315 -0.0784874385 -0.3023743179 0 -5.1515418971 -1.5653636821 0.0747074779 0 -1.3590428573 0.1672693802 1.1257432028 0 -0.4434741482 -1.7316453237 -0.177842371 0 -0.5836890187 1.4032935014 0.6914755187 0 -0.0616149831 2.2565449626 1.6690560986 0 -0.383151751 1.7197851785 -0.653605734 0 2.0034297556 -2.0536579051 0.1871798555 0 0.6356143239 3.4098627227 1.3191866455 0 0.3166112356 2.8672669959 -1.0237590633 0 0.8160458164 3.7002043422 -0.0297321083 0 2.0890261393 -3.4500130851 0.1116467181 0 3.1812302628 -1.2921651849 0.1585223987 0 3.3362663454 -4.0608959431 -0.0053907997 0 4.4214991473 -1.9147611222 0.0534547164 0 4.5078874303 -3.304450359 -0.0349093651 0 -2.6453721518 -1.8533557651 -1.2697095331 0 -3.6693133442 0.0316328185 -2.0171597294 0 -3.1435891213 0.994918299 -0.6538842354 0 -3.6023052852 -1.4957849404 1.582260943 0 -3.5369424417 -2.9803956989 0.6246717462 0 -5.8185536957 0.2599122182 -0.9759330691 0 -5.0916897214 0.5297341157 0.6065047745 0 -5.9310245107 -1.7553177138 0.8171064 0 -5.387756211 -2.1617918023 -0.814353011 0 -0.9089359247 -0.2412722166 2.0356953349 0 -2.369042755 0.4707599802 1.4059179182 0 0.8954682009 -0.3988501419 0.6281342199 0 -0.1952502808 2.0190961982 2.7196115433 0 -0.7621991829 1.0608200007 -1.4254566081 0 1.0377156581 4.0646068422 2.0823000607 0 0.4722338734 3.1030399396 -2.0691292431 0 1.1908050218 -4.0490434036 0.1448216561 0 3.1185775307 -0.209818881 0.2175404348 0 3.3880533122 -5.1427382562 -0.0664123193 0 5.3210237436 -1.3089990921 0.0334773002 0 5.4731300248 -3.7900024022 -0.123600217 Gaussian 16 2-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H21ClN2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 307.6690999999998 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oldchk=/home/apulgar/almacen/pesticidas/B/pencycuron/gaussian/octanol/CONF2/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 pencycuron CONF2 octanol 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 663 A 640 A 640 1013 663 87 87 1984.4565550015 44 44 44 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 -0.0478643821 PCM SMD-Coulomb. 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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;1;3;4;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3158,5.4713,-.5454;.5568,-2.7134,-.8933;-.9706,-1.3207,.0982;1.3104,-.9086,.3097;-2.0963,-2.116,-.423;-3.3162,-1.2744,-.9115;-2.6699,-3.129,.5929;-4.5619,-1.9265,-.2691;-4.1075,-3.3473,.1094;-1.2435,-.2998,1.1093;.3078,-1.7156,-.2069;-1.0008,1.1359,.6648;-.8294,2.1283,1.6354;-.9524,1.4981,-.6828;2.6982,-1.083,.1249;-.6266,3.4582,1.2764;-.7453,2.8235,-1.0621;-.5869,3.7886,-.0748;3.3064,-2.3428,.0479;3.4984,.0683,.0804;4.6906,-2.4352,-.0861;4.8807,-.0375,-.0416;5.487,-1.2908,-.1314;-1.6967,-2.6692,-1.2689;-3.3688,-1.3176,-2.0021;-3.2309,-.2201,-.6458;-2.6817,-2.6875,1.5958;-2.0699,-4.0409,.6371;-5.4306,-1.9169,-.9318;-4.8406,-1.3836,.6407;-4.7471,-3.8152,.8622;-4.1109,-3.9931,-.7765;-.6606,-.5024,2.013;-2.2895,-.4009,1.4032;1.0507,.0296,.5811;-.8497,1.8631,2.6876;-1.0627,.7408,-1.4496;-.4935,4.2203,2.0341;-.704,3.0955,-2.1095;2.7033,-3.2377,.0931;3.0304,1.0462,.1405;5.1484,-3.4167,-.1481;5.4827,.8642,-.0736;6.5631,-1.3742,-.2332; 0.2015384 0.1935734 0.1057740 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.46D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 9.86D-07 NBFU= 638 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= 654 654 654 654 654 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1381.96603383383 -1381.96603383392 -0.000000000091 -1381.96603383 2 1.376701190190e+03 -7.204377082860e+03 2.461306399278e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 28311552000 LenX= 28310652213 LenY= 28310211981 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 4.6395 267.23 0.0067 0.000 87 88 0.69843 -1381.79553395 2 Singlet-A 4.6940 264.13 0.0152 0.000 87 89 0.68720 87 91 0.10084 3 Singlet-A 4.8549 255.38 0.0269 0.000 84 90 0.25069 87 89 -0.11194 87 91 0.63292 4 Singlet-A 5.0285 246.56 0.2619 0.000 83 88 -0.12936 83 89 0.17253 85 88 -0.13167 85 89 -0.10261 86 88 -0.40721 86 89 -0.12943 87 90 0.47649 5 Singlet-A 5.0562 245.21 0.2528 0.000 83 88 0.12741 83 89 -0.19423 85 88 0.12733 85 89 0.15646 86 88 0.33308 86 89 0.18712 87 90 0.48899 6 Singlet-A 5.2741 235.08 0.0467 0.000 83 88 0.10993 85 88 0.17387 85 89 -0.12942 86 88 -0.31204 86 89 0.57162 7 Singlet-A 5.3598 231.32 0.0001 0.000 83 88 0.11934 83 89 -0.14949 85 88 0.47349 85 89 0.28874 86 88 -0.27313 86 89 -0.25819 8 Singlet-A 5.4638 226.92 0.0167 0.000 87 92 0.64845 87 93 0.10816 87 95 -0.20779 9 Singlet-A 5.6482 219.51 0.1367 0.000 83 88 0.21888 83 89 0.12479 84 88 -0.13993 85 88 -0.32099 85 89 0.50055 86 88 -0.12187 86 89 0.11234 10 Singlet-A 5.6653 218.85 0.0246 0.000 84 88 0.14874 86 90 0.60261 86 91 -0.22856 87 91 -0.10513 PT18677.500S Thu Feb 2 18:56:03 2023 -101.55904 -19.08984 -14.34646 -14.34270 -10.30437 -10.24274 -10.22323 -10.21605 -10.20171 -10.19589 -10.19138 -10.19064 -10.18798 -10.18637 -10.17585 -10.17479 -10.17466 -10.17134 -10.16954 -10.15989 -10.15821 -10.15786 -10.15744 -9.47359 -7.23802 -7.22853 -7.22819 -1.05660 -0.95261 -0.93231 -0.89850 -0.85125 -0.84880 -0.82583 -0.76979 -0.76522 -0.75094 -0.74896 -0.70756 -0.70687 -0.69163 -0.63413 -0.62917 -0.61788 -0.59988 -0.58096 -0.56980 -0.55707 -0.54597 -0.52924 -0.51651 -0.49942 -0.48298 -0.47792 -0.47568 -0.46480 -0.45783 -0.45281 -0.43890 -0.43583 -0.43423 -0.43245 -0.42440 -0.41950 -0.41216 -0.40820 -0.39696 -0.38079 -0.36961 -0.36759 -0.36464 -0.36103 -0.34952 -0.34845 -0.33905 -0.33694 -0.33285 -0.32481 -0.32245 -0.31880 -0.30935 -0.28009 -0.27282 -0.25851 -0.25641 -0.24610 -0.22382 -0.03158 -0.02884 -0.01657 -0.01601 0.00030 0.00616 0.01256 0.01452 0.01749 0.02581 0.03163 0.03315 0.03525 0.04118 0.04513 0.04754 0.04953 0.05358 0.05562 0.05765 0.06194 0.06448 0.06727 0.06913 0.07449 0.08214 0.08409 0.08741 0.09202 0.09226 0.09555 0.09963 0.10676 0.10942 0.10991 0.11310 0.11607 0.11917 0.12374 0.12490 0.12954 0.13091 0.13296 0.13377 0.13741 0.14033 0.14230 0.14477 0.14876 0.15191 0.15404 0.15804 0.15954 0.16465 0.16784 0.16958 0.17088 0.17408 0.17770 0.17797 0.18212 0.18550 0.18682 0.19023 0.19112 0.19472 0.19537 0.19946 0.20249 0.20418 0.20532 0.20963 0.21122 0.21692 0.21871 0.22052 0.22412 0.22571 0.22692 0.22787 0.23088 0.23274 0.23408 0.23673 0.23845 0.24119 0.24676 0.25114 0.25293 0.25586 0.25631 0.26009 0.26444 0.26760 0.27173 0.27429 0.27884 0.28139 0.28474 0.28649 0.28740 0.28811 0.29434 0.29691 0.30057 0.30279 0.30724 0.30972 0.31143 0.31655 0.32156 0.32396 0.32689 0.33107 0.33442 0.33666 0.33899 0.34379 0.34451 0.34837 0.34994 0.35995 0.36366 0.36575 0.36981 0.37756 0.37949 0.38349 0.39259 0.39384 0.40344 0.40574 0.41381 0.42625 0.43006 0.43939 0.44287 0.44949 0.45956 0.46546 0.47036 0.47584 0.47956 0.48614 0.50179 0.50670 0.51138 0.52146 0.52832 0.53079 0.53546 0.53724 0.54164 0.55203 0.55773 0.56406 0.56496 0.57313 0.57764 0.57908 0.58415 0.58807 0.59187 0.59602 0.60126 0.61109 0.61427 0.61713 0.62679 0.63053 0.63359 0.64105 0.64695 0.65053 0.65508 0.65861 0.66850 0.66911 0.67904 0.68495 0.68725 0.69323 0.69958 0.70249 0.70538 0.71175 0.71204 0.71459 0.71633 0.72158 0.72771 0.73169 0.73535 0.73743 0.74635 0.74687 0.75204 0.75538 0.75854 0.76165 0.76442 0.77474 0.77774 0.78864 0.79025 0.79927 0.80667 0.80914 0.82024 0.82626 0.83326 0.83594 0.83962 0.84149 0.84432 0.85075 0.85646 0.86316 0.86427 0.86921 0.87980 0.88346 0.88437 0.89973 0.90586 0.91031 0.91697 0.92044 0.92666 0.93301 0.93550 0.94772 0.95546 0.95645 0.96630 0.98775 0.99352 1.00319 1.00847 1.01925 1.02457 1.03513 1.03927 1.04803 1.05074 1.05871 1.06593 1.08491 1.09308 1.09443 1.10638 1.11092 1.11231 1.13547 1.14159 1.14821 1.16256 1.18216 1.18583 1.19367 1.20925 1.21739 1.22612 1.23709 1.24122 1.26143 1.26575 1.28161 1.29558 1.31527 1.32088 1.32898 1.34123 1.34464 1.36254 1.36910 1.40234 1.40972 1.42669 1.43549 1.45202 1.46529 1.47839 1.49363 1.50375 1.50832 1.51231 1.52289 1.52856 1.53807 1.54181 1.54778 1.55811 1.56129 1.56815 1.57108 1.57412 1.57718 1.57877 1.58188 1.58795 1.59429 1.60241 1.61424 1.62058 1.62684 1.63744 1.64321 1.65887 1.66563 1.66698 1.67486 1.68230 1.68919 1.69527 1.70623 1.71059 1.71767 1.71886 1.73543 1.74473 1.74935 1.76383 1.77244 1.77931 1.78776 1.78972 1.79119 1.81232 1.82103 1.83038 1.83516 1.84358 1.85117 1.85779 1.86152 1.87170 1.87516 1.88310 1.89052 1.90867 1.91639 1.92354 1.92519 1.93025 1.93632 1.94585 1.95006 1.95374 1.96397 1.97119 1.97849 1.98247 1.98952 1.99670 2.00269 2.01654 2.02584 2.02797 2.03318 2.05076 2.06610 2.08232 2.08943 2.09221 2.10344 2.11929 2.13726 2.14784 2.16509 2.18283 2.19207 2.20066 2.21652 2.23166 2.24096 2.25169 2.26235 2.27270 2.28215 2.28902 2.29733 2.30176 2.32634 2.33488 2.34526 2.35032 2.37435 2.39068 2.39701 2.40413 2.41772 2.42124 2.42575 2.43022 2.44915 2.46798 2.47616 2.49033 2.50617 2.51252 2.52479 2.53343 2.54342 2.54739 2.57520 2.57737 2.60072 2.61715 2.63140 2.64238 2.65425 2.65671 2.65801 2.67026 2.68620 2.68997 2.69584 2.69978 2.70554 2.70969 2.72455 2.73057 2.73668 2.74900 2.75402 2.76334 2.76417 2.77103 2.78502 2.79104 2.79576 2.79753 2.79836 2.80735 2.81075 2.81444 2.82012 2.83507 2.84118 2.85652 2.86097 2.86339 2.87049 2.88037 2.88544 2.90051 2.91148 2.92619 2.92913 2.93871 2.94129 2.94576 2.94877 2.96045 2.97308 2.98387 2.99293 3.01123 3.04310 3.05124 3.08227 3.08774 3.10681 3.11605 3.12850 3.15184 3.17534 3.19395 3.21137 3.24320 3.27939 3.31758 3.33779 3.35257 3.35693 3.37230 3.37979 3.38505 3.42113 3.47378 3.49910 3.50633 3.51195 3.54296 3.59185 3.60377 3.61414 3.64524 3.66407 3.67711 3.71155 3.74523 3.77237 3.81465 3.84407 3.91001 3.92776 3.96634 3.97808 3.98900 4.00698 4.04474 4.05745 4.06714 4.09513 4.12217 4.14825 4.16379 4.17697 4.19325 4.26205 4.29166 4.35009 4.37525 4.77667 4.84035 4.85071 4.94692 4.96651 5.13649 5.19759 5.34240 5.83144 9.77872 23.58988 23.62563 23.83051 23.87058 23.88625 23.91581 23.93340 23.94825 23.95632 23.96141 23.96223 23.97057 23.98283 24.06150 24.06877 24.09391 24.10196 24.17361 24.19693 25.84856 26.11389 26.60762 35.58763 35.66259 50.06045 215.77137 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 Cl O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.408163 -0.470482 0.310557 -0.132032 -0.163453 -0.457265 0.039611 -0.323395 -0.527344 -1.054083 -0.063676 0.693904 -0.039035 -0.811250 0.041352 -0.635666 -0.480716 0.558764 0.086449 0.278238 -0.451355 -0.506711 -0.147607 0.195516 0.169214 0.186477 0.159784 0.163779 0.158294 0.156722 0.160429 0.159322 0.228807 0.256472 0.355680 0.160966 0.181387 0.178599 0.176342 0.161100 0.165511 0.159099 0.158164 0.155364 -0.00000 -3.5585 1.9329 3.5873 5.4100 -136.5544 -164.7773 -141.0158 9.1242 0.0258 -1.4146 10.8948 -17.3281 6.4333 9.1242 0.0258 -1.4146 25.2163 -47.5212 7.2885 4.5774 -20.5247 -6.9155 -34.8998 27.1770 30.4921 -5.1878 -6344.1996 -6659.9526 -608.4948 14.7092 -45.5002 32.6501 29.2911 1.0942 6.4668 -2090.1847 -1309.0829 -1122.5414 12.6049 8.1118 32.9821 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2023-02-02T00:00:00.000 0 Electronic spectrum pencycuron CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1381.9660338 RMSD=7.065e-09 PG=C01 [X(C19H21Cl1N2O1)] 0 1.7117415428 5.1540230993 -0.4884942131 0 -0.5824749951 -2.7494676487 -0.8659380852 0 -1.4803814347 -0.8810830381 0.1131505974 0 0.7833050077 -1.3655397276 0.3553410437 0 -2.8164753172 -1.1897412069 -0.4262114151 0 -3.618972183 0.0518148589 -0.9258731637 0 -3.74535774 -1.9090125198 0.5774228598 0 -5.0275492315 -0.0784874385 -0.3023743179 0 -5.1515418971 -1.5653636821 0.0747074779 0 -1.3590428573 0.1672693802 1.1257432028 0 -0.4434741482 -1.7316453237 -0.177842371 0 -0.5836890187 1.4032935014 0.6914755187 0 -0.0616149831 2.2565449626 1.6690560986 0 -0.383151751 1.7197851785 -0.653605734 0 2.0034297556 -2.0536579051 0.1871798555 0 0.6356143239 3.4098627227 1.3191866455 0 0.3166112356 2.8672669959 -1.0237590633 0 0.8160458164 3.7002043422 -0.0297321083 0 2.0890261393 -3.4500130851 0.1116467181 0 3.1812302628 -1.2921651849 0.1585223987 0 3.3362663454 -4.0608959431 -0.0053907997 0 4.4214991473 -1.9147611222 0.0534547164 0 4.5078874303 -3.304450359 -0.0349093651 0 -2.6453721518 -1.8533557651 -1.2697095331 0 -3.6693133442 0.0316328185 -2.0171597294 0 -3.1435891213 0.994918299 -0.6538842354 0 -3.6023052852 -1.4957849404 1.582260943 0 -3.5369424417 -2.9803956989 0.6246717462 0 -5.8185536957 0.2599122182 -0.9759330691 0 -5.0916897214 0.5297341157 0.6065047745 0 -5.9310245107 -1.7553177138 0.8171064 0 -5.387756211 -2.1617918023 -0.814353011 0 -0.9089359247 -0.2412722166 2.0356953349 0 -2.369042755 0.4707599802 1.4059179182 0 0.8954682009 -0.3988501419 0.6281342199 0 -0.1952502808 2.0190961982 2.7196115433 0 -0.7621991829 1.0608200007 -1.4254566081 0 1.0377156581 4.0646068422 2.0823000607 0 0.4722338734 3.1030399396 -2.0691292431 0 1.1908050218 -4.0490434036 0.1448216561 0 3.1185775307 -0.209818881 0.2175404348 0 3.3880533122 -5.1427382562 -0.0664123193 0 5.3210237436 -1.3089990921 0.0334773002 0 5.4731300248 -3.7900024022 -0.123600217 Gaussian 16 2-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H21ClN2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 307.6690999999998 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oldchk=/home/apulgar/almacen/pesticidas/B/pencycuron/gaussian/octanol/CONF2/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pencycuron CONF2 octanol 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1232 A 1094 A 1094 1582 1232 87 87 1984.4565550015 44 44 44 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 -0.0478643821 PCM SMD-Coulomb. 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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;1;3;4;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3158,5.4713,-.5454;.5568,-2.7134,-.8933;-.9706,-1.3207,.0982;1.3104,-.9086,.3097;-2.0963,-2.116,-.423;-3.3162,-1.2744,-.9115;-2.6699,-3.129,.5929;-4.5619,-1.9265,-.2691;-4.1075,-3.3473,.1094;-1.2435,-.2998,1.1093;.3078,-1.7156,-.2069;-1.0008,1.1359,.6648;-.8294,2.1283,1.6354;-.9524,1.4981,-.6828;2.6982,-1.083,.1249;-.6266,3.4582,1.2764;-.7453,2.8235,-1.0621;-.5869,3.7886,-.0748;3.3064,-2.3428,.0479;3.4984,.0683,.0804;4.6906,-2.4352,-.0861;4.8807,-.0375,-.0416;5.487,-1.2908,-.1314;-1.6967,-2.6692,-1.2689;-3.3688,-1.3176,-2.0021;-3.2309,-.2201,-.6458;-2.6817,-2.6875,1.5958;-2.0699,-4.0409,.6371;-5.4306,-1.9169,-.9318;-4.8406,-1.3836,.6407;-4.7471,-3.8152,.8622;-4.1109,-3.9931,-.7765;-.6606,-.5024,2.013;-2.2895,-.4009,1.4032;1.0507,.0296,.5811;-.8497,1.8631,2.6876;-1.0627,.7408,-1.4496;-.4935,4.2203,2.0341;-.704,3.0955,-2.1095;2.7033,-3.2377,.0931;3.0304,1.0462,.1405;5.1484,-3.4167,-.1481;5.4827,.8642,-.0736;6.5631,-1.3742,-.2332; 0.2015384 0.1935734 0.1057740 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= 1094 RedAO= T EigKep= 1.03D-06 NBF= 1094 NBsUse= 1091 1.00D-06 EigRej= 8.83D-07 NBFU= 1091 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1214 1214 1214 1214 1214 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1381.97169290267 -1382.03186572585 -0.060172823176 -1382.03183415120 0.000031574648 -1382.03212370672 -0.000289555516 -1382.03214848390 -0.000024777183 -1382.03215231150 -0.000003827604 -1382.03215252550 -0.000000214000 -1382.03215253678 -0.000000011276 -1382.03215253972 -0.000000002945 -1382.03215254031 -0.000000000583 -1382.03215254037 -0.000000000062 -1382.03215254051 -0.000000000138 -1382.03215254 12 1.376432448980e+03 -7.204454362031e+03 2.461586300952e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 28311552000 LenX= 28308480365 LenY= 28306961309 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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7.42581 7.43668 7.44079 7.45178 7.45667 7.45870 7.46849 7.49080 7.49546 7.50951 7.54010 7.56322 7.58303 7.58624 7.60470 7.62391 7.63007 7.63452 7.64116 7.66325 7.67468 7.71386 7.74013 7.76985 7.79970 7.81524 7.82884 7.86081 7.86802 7.88360 7.88918 7.89620 7.90807 7.93170 7.94744 7.96100 7.96709 7.97180 7.98257 7.99274 8.02246 8.03400 8.09555 8.12742 8.16772 8.21001 8.24689 8.27636 8.28612 8.29453 8.29778 8.33533 8.36471 8.38603 8.39834 8.43310 8.45260 8.47703 8.48111 8.49095 8.55658 8.59024 8.60992 8.64471 8.72284 9.15313 9.37584 9.38640 10.02868 10.41644 10.60050 10.64165 10.71816 10.83025 10.94444 11.15692 11.33294 11.41425 11.53016 14.45664 14.52935 14.69135 14.88575 15.13070 23.97125 23.98746 24.22769 24.45734 24.47356 24.49741 24.50581 24.54891 24.94815 24.95791 24.95924 24.99077 25.23492 25.36501 25.37331 25.40209 25.41337 25.78733 25.79841 26.04778 27.08170 28.13811 36.13095 36.21036 50.48110 216.04171 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 Cl O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.383616 -0.873570 -0.027618 -0.852029 -0.475341 -0.271959 0.061270 -0.378063 -0.433680 -0.159058 1.010017 0.624623 -0.424523 -0.159875 0.551991 -1.050164 -0.562156 1.001568 0.166731 -0.127110 -0.286155 -0.411696 -0.237152 0.167245 0.151704 0.230878 0.166641 0.139795 0.143209 0.167440 0.140807 0.168612 0.179517 0.218259 0.376172 0.154875 0.175242 0.164827 0.162244 0.161410 0.175928 0.150186 0.151007 0.151565 -0.00000 -3.6011 1.8950 3.5407 5.3940 -136.6745 -164.5805 -140.7657 9.0262 0.0179 -1.4249 10.6657 -17.2403 6.5745 9.0262 0.0179 -1.4249 21.5817 -47.6833 6.9186 3.5620 -19.1618 -6.8202 -34.0725 26.5623 30.0945 -5.1081 -6362.9539 -6656.2929 -609.3738 16.7985 -44.5667 32.3515 30.0316 1.1128 5.7089 -2089.5421 -1305.6208 -1120.8100 12.3677 8.0088 32.0666 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2023-02-02T00:00:00.000 0 Single Point pencycuron CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1382.0321525 RMSD=2.546e-09 Dipole=-1.0465564,1.2277622,1.3787197 Quadrupole=9.6634754,-14.5421924,4.878717,-2.4947754,-0.324646,-1.0151475 PG=C01 [X(C19H21Cl1N2O1)] 0 1.7117415428 5.1540230993 -0.4884942131 0 -0.5824749951 -2.7494676487 -0.8659380852 0 -1.4803814347 -0.8810830381 0.1131505974 0 0.7833050077 -1.3655397276 0.3553410437 0 -2.8164753172 -1.1897412069 -0.4262114151 0 -3.618972183 0.0518148589 -0.9258731637 0 -3.74535774 -1.9090125198 0.5774228598 0 -5.0275492315 -0.0784874385 -0.3023743179 0 -5.1515418971 -1.5653636821 0.0747074779 0 -1.3590428573 0.1672693802 1.1257432028 0 -0.4434741482 -1.7316453237 -0.177842371 0 -0.5836890187 1.4032935014 0.6914755187 0 -0.0616149831 2.2565449626 1.6690560986 0 -0.383151751 1.7197851785 -0.653605734 0 2.0034297556 -2.0536579051 0.1871798555 0 0.6356143239 3.4098627227 1.3191866455 0 0.3166112356 2.8672669959 -1.0237590633 0 0.8160458164 3.7002043422 -0.0297321083 0 2.0890261393 -3.4500130851 0.1116467181 0 3.1812302628 -1.2921651849 0.1585223987 0 3.3362663454 -4.0608959431 -0.0053907997 0 4.4214991473 -1.9147611222 0.0534547164 0 4.5078874303 -3.304450359 -0.0349093651 0 -2.6453721518 -1.8533557651 -1.2697095331 0 -3.6693133442 0.0316328185 -2.0171597294 0 -3.1435891213 0.994918299 -0.6538842354 0 -3.6023052852 -1.4957849404 1.582260943 0 -3.5369424417 -2.9803956989 0.6246717462 0 -5.8185536957 0.2599122182 -0.9759330691 0 -5.0916897214 0.5297341157 0.6065047745 0 -5.9310245107 -1.7553177138 0.8171064 0 -5.387756211 -2.1617918023 -0.814353011 0 -0.9089359247 -0.2412722166 2.0356953349 0 -2.369042755 0.4707599802 1.4059179182 0 0.8954682009 -0.3988501419 0.6281342199 0 -0.1952502808 2.0190961982 2.7196115433 0 -0.7621991829 1.0608200007 -1.4254566081 0 1.0377156581 4.0646068422 2.0823000607 0 0.4722338734 3.1030399396 -2.0691292431 0 1.1908050218 -4.0490434036 0.1448216561 0 3.1185775307 -0.209818881 0.2175404348 0 3.3880533122 -5.1427382562 -0.0664123193 0 5.3210237436 -1.3089990921 0.0334773002 0 5.4731300248 -3.7900024022 -0.123600217