Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization butralin CONF4 gas EM64L-G16RevC.01 17-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 79 79 588 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C14H21N3O4)] C1[X(C14H21N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 274.16749999999985 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;1;2;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3392,3.491,.7087;1.1709,-2.6732,1.1855;1.4654,2.593,1.3935;.4913,-3.165,-.7872;2.0088,.1063,.7243;.3573,2.5239,.8907;.6214,-2.4085,.1455;-3.5783,-.0374,-.7092;-2.1101,.0392,-.3133;-4.2926,-1.0508,.1947;-3.6874,-.4871,-2.1715;-4.2766,1.3138,-.5643;3.0898,-.6182,.0633;.6926,.0795,.4414;-1.4962,1.1862,.14;-1.3109,-1.1016,-.3651;-.1487,1.2256,.4959;.0043,-1.0914,.0347;3.7997,.3068,-.9304;4.0554,-1.1669,1.1032;2.8971,.8304,-2.0372;2.683,-1.4436,-.52;-4.2245,-.7606,1.2439;-5.3502,-1.1162,-.0672;-3.8753,-2.0544,.1016;-3.2395,-1.4679,-2.3379;-4.7347,-.5555,-2.4714;-3.1934,.2195,-2.8396;-5.3222,1.2211,-.8594;-4.2642,1.6753,.4654;-3.8293,2.0796,-1.2002;-2.0564,2.1052,.2179;-1.7368,-2.0457,-.6798;2.3028,.9791,1.1387;4.6308,-.253,-1.3678;4.2531,1.1428,-.3876;3.5493,-1.829,1.8015;4.859,-1.7249,.6229;4.5126,-.3551,1.6725;2.1213,1.4937,-1.6552;3.4706,1.3984,-2.7691;2.4036,.015,-2.569; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4778932/Gau-33843.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4778932/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/butralin/gaussian/gas/CONF4/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 butralin CONF4 gas 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 5 5 6 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 19 19 19 20 20 20 21 21 21 6 7 6 7 13 14 34 17 18 9 10 11 12 15 16 23 24 25 26 27 28 29 30 31 19 20 22 17 18 17 32 18 33 21 35 36 37 38 39 40 41 42 1.2056 1.2057 1.2188 1.2079 1.4597 1.3465 1.01 1.4483 1.4588 1.5226 1.5343 1.5339 1.5278 1.3777 1.3938 1.0907 1.0915 1.0909 1.091 1.0915 1.0907 1.0905 1.0914 1.0913 1.532 1.5215 1.0894 1.4228 1.4177 1.3942 1.0791 1.3746 1.0824 1.5212 1.0934 1.095 1.0872 1.0898 1.0918 1.0899 1.0896 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 1 1 3 2 2 4 9 9 9 10 10 11 8 8 15 8 8 8 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 5 5 5 19 19 20 5 5 17 9 9 17 9 9 18 6 6 14 7 7 14 13 13 13 21 21 35 13 13 13 37 37 38 19 19 19 40 40 41 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 34 34 3 17 17 4 18 18 10 11 12 11 12 12 15 16 16 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 20 22 20 22 22 17 18 18 17 32 32 18 33 33 14 15 15 14 16 16 21 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 128.2351 113.5221 112.8337 122.8188 118.433 118.7481 125.2873 117.1609 117.47 109.2063 109.342 111.8177 109.563 108.3892 108.4934 123.8512 120.1385 115.9903 111.2124 110.4522 112.2906 107.8924 107.6328 107.1593 112.3209 110.3975 111.2132 107.2001 107.6371 107.8718 109.7204 112.163 112.207 107.1199 107.1577 108.2229 109.7074 109.8432 109.9948 111.5311 106.4578 109.2485 123.6348 123.4561 112.9005 122.5552 120.1018 117.3373 122.1156 119.9374 117.8725 121.733 115.631 122.612 121.2306 114.8392 123.6496 113.8801 107.6144 109.3501 109.643 110.0962 105.9263 111.2944 110.5676 110.7288 108.3328 108.2335 107.5584 112.1361 110.8487 111.4426 107.0306 107.6789 107.4682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 34 34 34 13 13 34 34 1 1 3 3 2 2 4 4 10 10 11 11 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 8 8 16 16 8 8 15 15 5 5 5 20 20 20 22 22 22 5 5 5 19 19 19 22 22 22 5 5 18 18 5 5 17 17 9 9 32 32 9 9 33 33 13 13 13 35 35 35 36 36 36 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 19 20 22 19 20 22 17 18 17 18 14 15 14 15 14 16 14 16 15 16 15 16 15 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 17 32 17 32 18 33 18 33 21 35 36 21 35 36 21 35 36 37 38 39 37 38 39 37 38 39 6 15 6 15 7 16 7 16 6 14 6 14 7 14 7 14 40 41 42 40 41 42 40 41 42 99.338 -137.7253 -17.4426 -52.5186 70.4182 -169.2991 -141.5743 37.2811 10.4394 -170.7053 167.9962 -10.2676 -12.1164 169.6198 46.4509 -127.6795 -136.6618 49.2077 -119.0048 59.3005 121.1229 -60.5718 0.9488 179.2541 59.8073 179.5745 -60.8751 179.5434 -60.6894 58.861 -62.2353 57.5319 177.0823 59.9675 179.5522 -60.7421 -59.6853 59.8993 179.6051 -177.8418 -58.2571 61.4486 179.7885 -61.2859 60.7875 -59.7799 59.1456 -178.7809 59.1191 178.0446 -59.8819 179.9759 -0.9129 1.6063 -179.2824 -177.284 -0.4896 1.1502 177.9447 -61.0035 177.2423 62.6201 177.0628 55.3086 -59.3136 57.979 -63.7752 -178.3974 58.599 179.0513 -61.8365 -179.5457 -59.0934 60.0188 -62.1352 58.3171 177.4293 -1.1309 177.0108 179.9058 -1.9526 12.1897 -174.2112 -168.8448 4.7543 177.1162 -1.1308 -2.0183 179.7347 169.3631 -4.607 -7.4945 178.5353 66.1653 -174.2795 -54.6316 -173.2102 -53.655 65.9929 -57.0531 62.5022 -177.8499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 609 A 588 A 924 609 1825.2272373824 42 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= 588 RedAO= T EigKep= 2.38D-06 NBF= 588 NBsUse= 583 1.00D-06 EigRej= 8.64D-07 NBFU= 583 Berny optimization. local minimum Step number 15 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00313 0.00323 0.00345 0.00373 0.00402 0.00466 0.00470 0.00780 0.00994 0.01493 0.01544 0.01720 0.01810 0.02039 0.02178 0.02268 0.02292 0.02321 0.02599 0.03430 0.03706 0.04242 0.04847 0.05122 0.05212 0.05291 0.05385 0.05409 0.05411 0.05536 0.05571 0.05576 0.05598 0.05682 0.05685 0.05747 0.06319 0.06622 0.08555 0.10938 0.11495 0.12361 0.14879 0.15177 0.15295 0.15535 0.15937 0.15992 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16010 0.16015 0.16062 0.16158 0.16202 0.17452 0.18689 0.21475 0.22568 0.23314 0.23536 0.24106 0.24758 0.24935 0.24999 0.25074 0.28510 0.28902 0.29068 0.29404 0.30018 0.30438 0.30723 0.32204 0.33330 0.34252 0.34436 0.34579 0.34594 0.34641 0.34646 0.34654 0.34672 0.34705 0.34707 0.34731 0.34760 0.34767 0.34817 0.34847 0.34859 0.34921 0.35314 0.35674 0.35848 0.36440 0.36635 0.39021 0.40616 0.42578 0.45556 0.46521 0.46796 0.49327 0.50963 0.53106 0.68212 0.80873 0.97033 1.01180 1.01492 1.03137 -5.20702016e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.31704 2.31407 2.34612 2.31779 2.78642 2.55287 1.91739 2.75625 2.78580 2.89887 2.92089 2.92092 2.90667 2.61750 2.64798 2.06595 2.06694 2.06515 2.06522 2.06692 2.06601 2.06494 2.06633 2.06635 2.91110 2.88873 2.05792 2.70876 2.69691 2.64587 2.03884 2.60942 2.04476 2.89155 2.06988 2.07255 2.05875 2.06505 2.06831 2.06529 2.06449 2.06840 2.23260 1.99490 1.96668 2.13728 2.07276 2.07315 2.17570 2.05253 2.05357 1.90903 1.90389 1.95201 1.91120 1.89380 1.89360 2.16004 2.09810 2.02487 1.93486 1.92262 1.95334 1.88882 1.88433 1.87763 1.95358 1.92249 1.93461 1.87839 1.88367 1.88889 1.91138 1.95212 1.95140 1.87614 1.87756 1.89223 1.90583 1.91494 1.90201 1.95858 1.87251 1.90886 2.15283 2.16222 1.96781 2.13995 2.11494 2.02815 2.13116 2.10892 2.04224 2.12364 2.01862 2.13957 2.11533 2.00369 2.15917 1.98515 1.87660 1.89984 1.91811 1.92248 1.85675 1.92973 1.92601 1.92504 1.89925 1.89775 1.88512 1.94673 1.93617 1.93920 1.87571 1.88167 1.88149 1.77483 -2.35505 -0.26548 -0.88905 1.26425 -2.92937 -2.52850 0.58375 0.14169 -3.02925 2.94919 -0.13782 -0.19184 3.00434 0.72934 -2.30887 -2.46618 0.77880 -2.07009 1.05040 2.12309 -1.03960 0.02833 -3.13436 1.05136 3.14154 -1.05357 3.13687 -1.05614 1.03194 -1.08232 1.00785 3.09593 1.04759 3.13669 -1.05649 -1.04108 1.04803 3.13803 -3.10519 -1.01609 1.07392 3.13057 -1.07464 1.05127 -1.04532 1.03266 -3.12461 1.02980 3.10778 -1.04950 -3.12507 -0.00273 0.03681 -3.12403 -3.12214 -0.02670 -0.00006 3.09537 -1.07152 3.08369 1.07905 3.08449 0.95652 -1.04813 0.98740 -1.14057 3.13798 1.03290 3.13500 -1.06669 -3.12832 -1.02621 1.05528 -1.05248 1.04962 3.13112 -0.02734 3.05586 3.14067 -0.05932 0.23649 -3.01796 -2.93169 0.09705 3.08167 -0.00479 -0.04156 -3.12802 2.96331 -0.07196 -0.13379 3.11412 1.10297 -3.08979 -0.99707 -3.07541 -0.98499 1.10774 -1.03519 1.05523 -3.13523 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 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0.00000 0.00001 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00003 -0.00003 -0.00001 -0.00000 0.00003 0.00004 0.00007 0.00005 0.00006 0.00006 0.00003 0.00004 0.00005 -0.00001 0.00000 0.00001 0.00006 0.00010 0.00007 0.00006 0.00010 0.00008 0.00008 0.00012 0.00009 0.00005 0.00001 0.00011 0.00006 0.00005 0.00000 -0.00001 -0.00006 -0.00007 -0.00003 -0.00008 -0.00004 -0.00004 0.00001 -0.00007 -0.00002 -0.00008 -0.00008 -0.00009 -0.00006 -0.00007 -0.00007 -0.00009 -0.00010 -0.00010 0.00000 -0.00002 -0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00005 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00002 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0.00009 0.00009 0.00007 0.00007 0.00006 0.00005 0.00004 0.00004 0.00002 0.00020 0.00023 0.00021 0.00021 0.00024 0.00022 0.00022 0.00025 0.00023 0.00018 0.00012 0.00021 0.00014 -0.00008 -0.00013 -0.00011 -0.00016 -0.00009 -0.00003 -0.00008 -0.00002 0.00001 0.00006 -0.00001 0.00004 0.00017 0.00018 0.00017 0.00019 0.00020 0.00019 0.00018 0.00019 0.00019 2.31705 2.31405 2.34611 2.31776 2.78644 2.55286 1.91740 2.75624 2.78585 2.89886 2.92090 2.92094 2.90668 2.61749 2.64799 2.06595 2.06694 2.06515 2.06522 2.06692 2.06600 2.06494 2.06633 2.06635 2.91110 2.88875 2.05792 2.70877 2.69690 2.64588 2.03884 2.60942 2.04476 2.89157 2.06987 2.07254 2.05875 2.06505 2.06830 2.06529 2.06449 2.06840 2.23260 1.99492 1.96666 2.13730 2.07274 2.07314 2.17571 2.05251 2.05358 1.90904 1.90386 1.95202 1.91119 1.89379 1.89361 2.16006 2.09810 2.02485 1.93486 1.92262 1.95334 1.88882 1.88434 1.87763 1.95356 1.92249 1.93460 1.87840 1.88368 1.88890 1.91138 1.95212 1.95140 1.87615 1.87756 1.89224 1.90582 1.91496 1.90197 1.95858 1.87250 1.90888 2.15283 2.16225 1.96778 2.13995 2.11496 2.02812 2.13117 2.10892 2.04223 2.12363 2.01860 2.13959 2.11531 2.00369 2.15919 1.98515 1.87662 1.89983 1.91811 1.92247 1.85676 1.92975 1.92600 1.92500 1.89927 1.89775 1.88513 1.94672 1.93617 1.93919 1.87572 1.88168 1.88150 1.77505 -2.35482 -0.26523 -0.88885 1.26446 -2.92914 -2.52855 0.58367 0.14166 -3.02931 2.94896 -0.13799 -0.19206 3.00418 0.72958 -2.30858 -2.46594 0.77908 -2.07019 1.05039 2.12301 -1.03960 0.02825 -3.13436 1.05141 3.14158 -1.05353 3.13689 -1.05613 1.03195 -1.08231 1.00786 3.09594 1.04757 3.13668 -1.05650 -1.04110 1.04801 3.13803 -3.10520 -1.01609 1.07392 3.13061 -1.07459 1.05132 -1.04525 1.03274 -3.12454 1.02986 3.10784 -1.04944 -3.12507 -0.00274 0.03673 -3.12412 -3.12215 -0.02670 0.00000 3.09546 -1.07143 3.08378 1.07912 3.08455 0.95658 -1.04808 0.98744 -1.14053 3.13800 1.03310 3.13523 -1.06647 -3.12811 -1.02598 1.05550 -1.05226 1.04987 3.13135 -0.02715 3.05597 3.14088 -0.05918 0.23640 -3.01810 -2.93180 0.09689 3.08158 -0.00482 -0.04165 -3.12804 2.96332 -0.07190 -0.13380 3.11416 1.10314 -3.08961 -0.99690 -3.07522 -0.98479 1.10793 -1.03501 1.05543 -3.13504 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001428 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.305314e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 5 5 6 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 19 19 19 20 20 20 21 21 21 6 7 6 7 13 14 34 17 18 9 10 11 12 15 16 23 24 25 26 27 28 29 30 31 19 20 22 17 18 17 32 18 33 21 35 36 37 38 39 40 41 42 1.2261 1.2246 1.2415 1.2265 1.4745 1.3509 1.0146 1.4585 1.4742 1.534 1.5457 1.5457 1.5381 1.3851 1.4013 1.0933 1.0938 1.0928 1.0929 1.0938 1.0933 1.0927 1.0935 1.0935 1.5405 1.5286 1.089 1.4334 1.4271 1.4001 1.0789 1.3808 1.082 1.5301 1.0953 1.0967 1.0894 1.0928 1.0945 1.0929 1.0925 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 13 13 14 1 1 3 2 2 4 9 9 9 10 10 11 8 8 15 8 8 8 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 5 5 5 19 19 20 5 5 17 9 9 17 9 9 18 6 6 14 7 7 14 13 13 13 21 21 35 13 13 13 37 37 38 19 19 19 40 40 41 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 34 34 3 17 17 4 18 18 10 11 12 11 12 12 15 16 16 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 20 22 20 22 22 17 18 18 17 32 32 18 33 33 14 15 15 14 16 16 21 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 127.9187 114.2992 112.6822 122.457 118.7602 118.7827 124.6585 117.6014 117.6607 109.3791 109.0846 111.8417 109.5035 108.5065 108.4955 123.7611 120.2124 116.0163 110.8594 110.1582 111.918 108.2212 107.9644 107.5801 111.9317 110.1504 110.8448 107.6237 107.9265 108.2253 109.514 111.8485 111.8071 107.4948 107.5761 108.417 109.1958 109.718 108.9772 112.2183 107.2867 109.3694 123.3479 123.8862 112.7473 122.6101 121.177 116.2043 122.1063 120.8324 117.0115 121.6756 115.6587 122.5881 121.1997 114.8032 123.7112 113.741 107.5213 108.8527 109.8997 110.1499 106.3841 110.5654 110.3525 110.2967 108.8192 108.7331 108.0096 111.5397 110.9345 111.1082 107.4703 107.8116 107.8017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 34 34 34 13 13 34 34 1 1 3 3 2 2 4 4 10 10 11 11 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 8 8 16 16 8 8 15 15 5 5 5 20 20 20 22 22 22 5 5 5 19 19 19 22 22 22 5 5 18 18 5 5 17 17 9 9 32 32 9 9 33 33 13 13 13 35 35 35 36 36 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 19 20 22 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0491871206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.16749999999985 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2.585948 1.775028 1.769656 0.000000 4.097760 5.054666 3.386345 5.020446 2.726259 3.360574 4.506303 5.963270 4.662790 7.150140 6.109423 6.493381 2.870481 2.894169 4.078783 4.462057 3.185843 3.706640 2.182597 4.293591 1.092906 3.161065 7.359132 8.068171 7.176655 6.102286 7.152009 5.522847 7.482293 6.754842 5.980997 4.655300 5.276024 2.816715 3.081080 2.521423 4.982184 4.803632 4.507038 0.000000 5.691826 6.078823 4.824383 5.881047 4.001575 5.016479 5.587431 7.501560 6.275968 8.705500 7.411727 8.072698 3.515467 4.472793 5.810339 5.928639 4.939268 5.122993 2.174720 4.716787 1.092482 3.742983 9.003033 9.590252 8.645602 7.295020 8.419752 6.730135 9.005798 8.424701 7.492654 6.369029 6.588698 4.077404 2.489805 2.519416 5.620262 4.858317 4.917944 1.762059 0.000000 5.689595 4.751587 4.930135 4.195156 3.364581 4.876897 4.073909 6.328762 5.123522 7.403712 6.146461 7.166017 2.818274 3.541609 4.998568 4.519716 4.289181 3.761559 2.178458 4.223604 1.094551 2.556683 7.788184 8.292548 7.198571 5.851027 7.178182 5.608401 8.062277 7.602801 6.759353 5.767638 5.025371 3.866311 2.537866 3.083053 4.897492 4.401614 4.780416 1.767574 1.767120 0.000000 C14H21N3O4 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 0 274.16749999999985 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;1;2;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4964,3.5964,-.3623;-1.5867,-2.3803,-1.4165;-1.4827,2.8884,-.8727;-.5698,-3.2561,.2896;-2.0953,.3524,-.4768;-.2995,2.6842,-.557;-.8218,-2.3203,-.4621;3.6252,-.2947,.229;2.1223,-.0899,-.0007;4.1966,-1.1963,-.8888;3.8388,-.9748,1.6004;4.3922,1.0386,.2208;-3.1379,-.4514,.1873;-.7549,.2056,-.3935;1.5392,1.1465,-.2238;1.2552,-1.1905,-.018;.1611,1.308,-.4115;-.1001,-1.0536,-.2437;-3.6768,.324,1.4044;-4.2407,-.7944,-.8142;-2.6159,.6165,2.4675;-2.6911,-1.3713,.5616;4.0527,-.7376,-1.8707;5.2688,-1.3508,-.7373;3.7203,-2.1798,-.9032;3.3454,-1.9485,1.6544;4.9059,-1.1339,1.78;3.445,-.3528,2.4087;5.4538,.85,.3983;4.3059,1.5518,-.7409;4.041,1.7141,1.0056;2.1316,2.048,-.2444;1.6338,-2.1967,.1049;-2.3723,1.3062,-.6844;-4.488,-.269,1.8404;-4.1304,1.2598,1.0559;-3.8331,-1.3531,-1.656;-5.0163,-1.3962,-.3341;-4.7079,.1203,-1.1925;-1.8257,1.2635,2.0785;-3.0569,1.1202,3.3308;-2.148,-.3073,2.822; 0.4193886 0.2306639 0.1758705 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= 608 608 608 608 608 MxSgAt= 42 MxSgA2= 42. 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= 588 RedAO= T EigKep= 2.45D-06 NBF= 588 NBsUse= 583 1.00D-06 EigRej= 9.15D-07 NBFU= 583 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= 608 608 608 608 608 MxSgAt= 42 MxSgA2= 42. 1 6.40706496e-01 -3.06669016e-01 6.56880794e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 7 7 7 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 -0.017928054 0.025663226 -0.005068825 0.014857173 -0.006565140 0.023871096 0.028300385 0.001537962 0.012996606 -0.002452111 -0.018516276 -0.021355235 0.001943511 0.001832268 0.004355672 -0.006675705 -0.016211064 -0.004945425 -0.004832942 0.014536245 -0.002166160 -0.000526791 0.000897733 0.000218873 0.000254227 -0.000234115 -0.000353375 -0.002976001 -0.004098097 0.002937015 -0.000615342 -0.002078684 -0.005319512 -0.003028197 0.004557781 0.000251792 0.003305977 -0.005220282 -0.002494122 -0.001379338 -0.001049416 -0.000608859 -0.004276303 0.004441786 0.000001178 -0.003146583 -0.005268449 -0.001864391 -0.002792582 -0.002276833 0.000457817 -0.002936189 0.004876291 -0.002371755 0.003305716 0.001504371 -0.001393444 0.002211825 -0.002588853 0.002843297 -0.001362864 0.001902182 -0.003005486 -0.002480943 -0.001089116 0.001124317 0.000375976 0.000883398 0.001633723 -0.001659050 0.000199309 -0.000691795 0.000837686 -0.001162390 -0.000368635 0.000879528 -0.001277378 0.000279902 -0.001764817 0.000037679 -0.000140273 0.001071816 0.001451123 -0.000749395 -0.001598118 -0.000482181 -0.000540599 0.000340024 0.000220812 0.001484134 0.001057483 0.000822561 -0.000952182 0.002154596 0.000758500 0.000714301 0.001716478 -0.000779828 0.000278034 0.000553939 0.003047295 0.000737984 0.001010696 -0.001145104 -0.000515823 -0.000044896 0.000917168 0.001257181 -0.002148776 -0.001205272 0.000725012 0.001431806 -0.000929072 -0.001287876 0.000275390 0.002013312 0.000717203 -0.001547886 0.000796689 0.001533407 0.001181343 0.001194256 -0.001434736 -0.000892090 -0.001914399 -0.000790642 0.028300385 0.006062368 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1011.44023528429 -1011.44023577500 -0.000000490704 -1011.44023576500 0.000000009996 -1011.44023578098 -0.000000015975 -1011.44023578184 -0.000000000869 -1011.44023578209 -0.000000000245 -1011.44023578213 -0.000000000037 -1011.44023578218 -0.000000000056 -1011.44023578213 0.000000000057 -1011.44023578 9 1.007353518745e+03 -5.984191541181e+03 2.152405281934e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323867280 LenY= 11323495790 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) PT45183.700S 2023-02-17T21:35:21.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N N N 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 0.001197 0.124885 -0.047931 0.071990 0.015634 -0.250747 -0.415756 0.550488 0.722752 -0.535082 -0.553630 -0.539323 -0.150572 -0.005297 -0.408109 -0.508737 -0.235459 0.063024 -0.297034 -0.453216 -0.487848 0.180137 0.147703 0.146513 0.138250 0.143837 0.146005 0.147372 0.155114 0.146670 0.148543 0.172219 0.147224 0.319613 0.151510 0.157714 0.172284 0.144672 0.142188 0.138866 0.152664 0.139675 -0.00000 -19.17621 -19.17599 -19.17005 -19.16795 -14.57058 -14.56575 -14.35806 -10.28315 -10.25778 -10.25677 -10.23360 -10.22418 -10.21667 -10.21422 -10.21172 -10.18649 -10.17702 -10.17685 -10.17629 -10.17351 -10.17067 -1.25453 -1.24526 -1.08004 -1.07017 -0.98420 -0.91067 -0.85351 -0.85183 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0.92696 0.93920 0.94204 0.94721 0.95564 0.96159 0.96658 0.97453 0.99512 1.00627 1.01121 1.02164 1.02215 1.04435 1.04731 1.05712 1.06873 1.08765 1.09729 1.10348 1.11049 1.11675 1.12481 1.12551 1.14241 1.16159 1.16598 1.17222 1.18778 1.19364 1.20306 1.21511 1.22137 1.22224 1.24109 1.25016 1.25145 1.25638 1.26664 1.28512 1.29579 1.31470 1.31536 1.34198 1.35825 1.38156 1.38676 1.39994 1.41164 1.42497 1.43535 1.44239 1.44972 1.45722 1.46382 1.46578 1.48095 1.48323 1.49383 1.49714 1.50967 1.51792 1.52251 1.53817 1.53921 1.54895 1.55334 1.55467 1.55936 1.56839 1.58231 1.59810 1.60404 1.60683 1.61440 1.62137 1.62993 1.63304 1.63645 1.63947 1.64516 1.65623 1.66538 1.66871 1.67166 1.68217 1.68942 1.69804 1.70396 1.71139 1.72253 1.72893 1.73525 1.73782 1.75246 1.75493 1.76108 1.76787 1.77585 1.78341 1.79972 1.80308 1.81088 1.81950 1.82999 1.84600 1.85619 1.87306 1.89382 1.90482 1.91147 1.91408 1.92135 1.93174 1.94342 1.95733 1.96650 1.98029 1.98410 2.00343 2.01192 2.03563 2.05258 2.06323 2.07279 2.09232 2.09855 2.11330 2.13247 2.14222 2.14926 2.15273 2.17731 2.18572 2.19378 2.19568 2.20280 2.22905 2.23705 2.24340 2.24788 2.25541 2.27566 2.28452 2.29961 2.32833 2.33221 2.34540 2.35796 2.37670 2.39924 2.41275 2.43177 2.44210 2.45037 2.46600 2.46969 2.48389 2.48692 2.50000 2.50807 2.51184 2.51668 2.52224 2.52635 2.53020 2.53527 2.54348 2.55107 2.55893 2.56729 2.57556 2.58462 2.59381 2.59943 2.61420 2.61810 2.64062 2.64507 2.65271 2.67082 2.68410 2.69461 2.70594 2.71298 2.72069 2.73686 2.74177 2.74580 2.74979 2.75596 2.76950 2.78135 2.79146 2.79567 2.79958 2.82435 2.83168 2.83280 2.84850 2.85617 2.86126 2.86532 2.88498 2.89684 2.90310 2.91319 2.92231 2.92722 2.93192 2.95845 2.98530 2.99790 3.00531 3.04471 3.04953 3.05185 3.08445 3.10769 3.12759 3.13743 3.14896 3.15596 3.18090 3.19999 3.22666 3.23992 3.26038 3.26937 3.28920 3.30839 3.33543 3.34680 3.36265 3.37606 3.40893 3.43632 3.45685 3.54322 3.55898 3.59085 3.60418 3.63848 3.69752 3.74340 3.74963 3.75534 3.76980 3.77070 3.77622 3.78477 3.80479 3.80645 3.80788 3.81929 3.82726 3.82823 3.83548 3.84385 3.84711 3.86487 3.94420 4.02375 4.04930 4.09048 4.14089 4.21774 4.25541 4.26286 4.34477 4.40026 4.52138 4.54134 4.68691 4.73207 4.80633 4.83655 5.00458 5.03254 5.06311 5.08236 5.09581 5.12461 5.14659 5.19930 5.23923 5.69685 5.74469 6.24460 6.24958 23.56276 23.79920 23.81187 23.85426 23.88295 23.91894 23.95495 23.95636 23.97041 23.97623 23.98264 23.98678 24.06420 24.14718 35.37895 35.40668 35.66450 49.88560 49.89502 49.98192 49.99701 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 O O O O N N N 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 0.002318 0.112473 -0.050207 0.061697 0.002177 -0.265999 -0.400253 0.552045 0.724753 -0.537007 -0.551965 -0.535446 -0.121981 0.015662 -0.409499 -0.524317 -0.227642 0.043900 -0.307495 -0.462226 -0.492902 0.180816 0.148086 0.147166 0.139983 0.144421 0.146818 0.147754 0.155611 0.147280 0.148919 0.175240 0.153819 0.326335 0.152926 0.157912 0.176110 0.144930 0.143027 0.140336 0.153633 0.140794 -0.00000 6.57901647e-01 -3.40322636e-01 7.04412059e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6722 -0.8650 1.7904 2.5981 -109.9931 -154.4603 -129.6807 -3.2614 -4.6453 0.9277 21.3849 -23.0822 1.6973 -3.2614 -4.6453 0.9277 -14.5924 -25.4968 -4.1812 17.0288 -3.7147 11.5922 -5.8379 8.1360 9.3931 1.7397 -5340.0808 -2755.0010 -892.8560 12.8548 2.3554 -26.5407 33.3503 -7.8355 -9.0300 -1342.8030 -1089.0457 -547.0867 -14.6082 -24.1564 0.5218 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1011.4402358 3.407E-9 5.014E-6 16.6623398,-16.793552,0.1312121,1.2233363,-1.4739922,-3.0358234 C01 [X(C14H21N3O4)] -0.584084 -0.1914523 -0.8167266 -0.000003492 0.000001811 -0.000003579 -0.000007763 0.000001805 -0.000011560 0.000003276 -0.000001311 0.000000866 0.000006672 0.000007818 0.000015866 -0.000014837 0.000002306 -0.000000652 -0.000001959 -0.000004537 -0.000004279 0.000009126 -0.000021719 -0.000004151 0.000005341 0.000002123 0.000006242 -0.000006605 0.000003900 -0.000001070 -0.000001464 -0.000002377 0.000000017 0.000000335 -0.000002479 -0.000006536 -0.000003336 0.000003601 0.000000202 0.000005816 -0.000007588 0.000000089 0.000020655 -0.000011911 0.000003705 -0.000006655 -0.000005561 -0.000003709 -0.000001164 0.000004294 0.000003945 -0.000000075 0.000013980 0.000006593 -0.000005342 0.000009158 -0.000005429 0.000005672 -0.000004427 0.000004549 0.000001063 -0.000005570 0.000005717 -0.000004315 0.000003559 -0.000005702 -0.000005475 0.000001332 -0.000000805 -0.000000143 0.000000974 -0.000000070 0.000000779 0.000000750 -0.000000326 -0.000000343 0.000000467 0.000000406 0.000001247 -0.000000527 0.000001891 0.000000648 0.000000302 0.000000794 0.000000098 -0.000000103 0.000000506 0.000000929 0.000000470 -0.000000360 0.000000598 0.000000487 -0.000000968 -0.000000494 0.000000279 -0.000000755 0.000002202 0.000001840 0.000001083 -0.000000002 -0.000000057 -0.000000714 -0.000000117 0.000006846 -0.000000616 -0.000001045 0.000001584 -0.000000753 -0.000000026 -0.000000203 -0.000000008 0.000001374 0.000000578 0.000000434 -0.000000274 0.000001748 -0.000001094 -0.000003595 0.000000242 -0.000000801 0.000001616 -0.000000832 -0.000000384 0.000000497 -0.000001917 0.000000433 0.000000576 -0.000001135 0.000000983 274.16749999999985 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;1;2;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.386,3.523,.8133;1.289,-2.6612,1.1619;1.4849,2.6263,1.4249;.4439,-3.2115,-.7603;2.0267,.1433,.7148;.3397,2.5446,.9526;.6463,-2.4141,.1493;-3.5925,-.0372,-.7106;-2.12,.038,-.2874;-4.3323,-1.0566,.1854;-3.6718,-.4934,-2.1853;-4.295,1.3252,-.5829;3.104,-.617,.0548;.7005,.0937,.4621;-1.513,1.1896,.186;-1.311,-1.1047,-.3433;-.1612,1.236,.5476;.0127,-1.0867,.0494;3.8176,.2944,-.9617;4.0637,-1.1713,1.1076;2.9045,.8054,-2.0782;2.6643,-1.4422,-.5034;-4.2857,-.7573,1.2358;-5.3847,-1.1203,-.1058;-3.9052,-2.059,.1013;-3.2194,-1.4772,-2.3331;-4.7161,-.5579,-2.5042;-3.1576,.2152,-2.84;-5.3353,1.2309,-.9037;-4.3007,1.6848,.4497;-3.8234,2.0859,-1.2111;-2.063,2.1131,.279;-1.7167,-2.0564,-.6603;2.3193,1.037,1.0956;4.6476,-.277,-1.391;4.2678,1.1387,-.4257;3.5345,-1.8216,1.8033;4.8632,-1.7428,.6297;4.5229,-.3531,1.6711;2.1033,1.4358,-1.6843;3.4669,1.4024,-2.7998;2.4414,-.0254,-2.6198; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization butralin CONF4 gas EM64L-G16RevC.01 120 C1[X(C14H21N3O4)] 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 0 274.16749999999985 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;1;2;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.386,3.523,.8133;1.289,-2.6612,1.1619;1.4849,2.6263,1.4249;.4439,-3.2115,-.7603;2.0267,.1433,.7148;.3397,2.5446,.9526;.6463,-2.4141,.1493;-3.5925,-.0372,-.7106;-2.12,.038,-.2874;-4.3323,-1.0566,.1854;-3.6718,-.4934,-2.1853;-4.295,1.3252,-.5829;3.104,-.617,.0548;.7005,.0937,.4621;-1.513,1.1896,.186;-1.311,-1.1047,-.3433;-.1612,1.236,.5476;.0127,-1.0867,.0494;3.8176,.2944,-.9617;4.0637,-1.1713,1.1076;2.9045,.8054,-2.0782;2.6643,-1.4422,-.5034;-4.2857,-.7573,1.2358;-5.3847,-1.1203,-.1058;-3.9052,-2.059,.1013;-3.2194,-1.4772,-2.3331;-4.7161,-.5579,-2.5042;-3.1576,.2152,-2.84;-5.3353,1.2309,-.9037;-4.3007,1.6848,.4497;-3.8234,2.0859,-1.2111;-2.063,2.1131,.279;-1.7167,-2.0564,-.6603;2.3193,1.0371,1.0956;4.6476,-.277,-1.391;4.2678,1.1387,-.4257;3.5345,-1.8216,1.8033;4.8632,-1.7428,.6297;4.5229,-.3531,1.6711;2.1033,1.4358,-1.6843;3.4669,1.4024,-2.7998;2.4414,-.0254,-2.6198; Optimization butralin CONF4 gas 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/3_herbicides/butralin/gaussian/gas/CONF4/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 1 2 3 4 5 5 5 6 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 19 19 19 20 20 20 21 21 21 6 7 6 7 13 14 34 17 18 9 10 11 12 15 16 23 24 25 26 27 28 29 30 31 19 20 22 17 18 17 32 18 33 21 35 36 37 38 39 40 41 42 1.2261 1.2246 1.2415 1.2265 1.4745 1.3509 1.0146 1.4585 1.4742 1.534 1.5457 1.5457 1.5381 1.3851 1.4013 1.0933 1.0938 1.0928 1.0929 1.0938 1.0933 1.0927 1.0935 1.0935 1.5405 1.5286 1.089 1.4334 1.4271 1.4001 1.0789 1.3808 1.082 1.5301 1.0953 1.0967 1.0894 1.0928 1.0945 1.0929 1.0925 1.0946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 14 1 1 3 2 2 4 9 9 9 10 10 11 8 8 15 8 8 8 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 5 5 5 19 19 20 5 5 17 9 9 17 9 9 18 6 6 14 7 7 14 13 13 13 21 21 35 13 13 13 37 37 38 19 19 19 40 40 41 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 34 34 3 17 17 4 18 18 10 11 12 11 12 12 15 16 16 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 20 22 20 22 22 17 18 18 17 32 32 18 33 33 14 15 15 14 16 16 21 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 127.9187 114.2992 112.6822 122.457 118.7602 118.7827 124.6585 117.6014 117.6607 109.3791 109.0846 111.8417 109.5035 108.5065 108.4955 123.7611 120.2124 116.0163 110.8594 110.1582 111.918 108.2212 107.9644 107.5801 111.9317 110.1504 110.8448 107.6237 107.9265 108.2253 109.514 111.8485 111.8071 107.4948 107.5761 108.417 109.1958 109.718 108.9772 112.2183 107.2867 109.3694 123.3479 123.8862 112.7473 122.6101 121.177 116.2043 122.1063 120.8324 117.0115 121.6756 115.6587 122.5881 121.1997 114.8032 123.7112 113.741 107.5213 108.8527 109.8997 110.1499 106.3841 110.5654 110.3525 110.2967 108.8192 108.7331 108.0096 111.5397 110.9345 111.1082 107.4703 107.8116 107.8017 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 14 34 34 34 13 13 34 34 1 1 3 3 2 2 4 4 10 10 11 11 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 8 8 16 16 8 8 15 15 5 5 5 20 20 20 22 22 22 5 5 5 19 19 19 22 22 22 5 5 18 18 5 5 17 17 9 9 32 32 9 9 33 33 13 13 13 35 35 35 36 36 36 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 19 20 22 19 20 22 17 18 17 18 14 15 14 15 14 16 14 16 15 16 15 16 15 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 17 32 17 32 18 33 18 33 21 35 36 21 35 36 21 35 36 37 38 39 37 38 39 37 38 39 6 15 6 15 7 16 7 16 6 14 6 14 7 14 7 14 40 41 42 40 41 42 40 41 42 101.6905 -134.9343 -15.2108 -50.9389 72.4362 -167.8403 -144.8722 33.4465 8.1183 -173.563 168.9763 -7.8965 -10.9915 172.1357 41.7882 -132.2884 -141.3015 44.6219 -118.6073 60.1837 121.6441 -59.5649 1.6233 -179.5857 60.2387 179.9967 -60.3649 179.7294 -60.5126 59.1258 -62.0124 57.7456 177.384 60.0222 179.7192 -60.5322 -59.6495 60.0475 179.7961 -177.9145 -58.2176 61.5311 179.3682 -61.5723 60.2334 -59.8924 59.167 -179.0272 59.003 178.0624 -60.1318 -179.0535 -0.1564 2.1091 -178.9939 -178.8852 -1.5301 -0.0036 177.3515 -61.3938 176.6826 61.8249 176.728 54.8044 -60.0533 56.574 -65.3496 179.7927 59.1809 179.6224 -61.1166 -179.2393 -58.7978 60.4633 -60.3026 60.1389 179.3999 -1.5664 175.0878 179.947 -3.3988 13.5496 -172.9165 -167.9733 5.5606 176.5669 -0.2744 -2.3813 -179.2226 169.7853 -4.1232 -7.6656 178.4259 63.1954 -177.0321 -57.1279 -176.2081 -56.4355 63.4687 -59.3122 60.4604 -179.6354 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00200 0.00239 0.00260 0.00272 0.00281 0.00388 0.00427 0.00454 0.00605 0.00660 0.00775 0.01498 0.01517 0.01601 0.01739 0.01992 0.02419 0.02462 0.02773 0.02968 0.03608 0.03723 0.03914 0.04211 0.04506 0.04525 0.04552 0.04575 0.04592 0.04606 0.04622 0.04626 0.04703 0.04787 0.04885 0.05272 0.05294 0.05730 0.06021 0.07273 0.10723 0.10873 0.11549 0.11755 0.11917 0.11985 0.12161 0.12404 0.12428 0.12673 0.13135 0.13183 0.13567 0.13883 0.14306 0.14576 0.14774 0.14788 0.15058 0.15789 0.16037 0.16470 0.17235 0.17731 0.17975 0.18086 0.18662 0.19118 0.19451 0.21197 0.22008 0.22562 0.22990 0.23491 0.24358 0.25700 0.26756 0.26806 0.27371 0.27732 0.28855 0.29729 0.30741 0.31547 0.32310 0.32723 0.33026 0.33082 0.33086 0.33147 0.33180 0.33286 0.33333 0.33349 0.33379 0.33746 0.33767 0.34061 0.34085 0.34196 0.34249 0.34699 0.34915 0.35144 0.35814 0.36713 0.37791 0.39858 0.40811 0.43153 0.46960 0.47486 0.48583 0.51139 0.53763 0.57325 0.67175 0.72743 0.76048 0.96862 Angle between quadratic step and forces= 74.65 degrees. 1 2 0.00044963 0.00000007 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.31704 2.31407 2.34612 2.31779 2.78642 2.55287 1.91739 2.75625 2.78580 2.89887 2.92089 2.92092 2.90667 2.61750 2.64798 2.06595 2.06694 2.06515 2.06522 2.06692 2.06601 2.06494 2.06633 2.06635 2.91110 2.88873 2.05792 2.70876 2.69691 2.64587 2.03884 2.60942 2.04476 2.89155 2.06988 2.07255 2.05875 2.06505 2.06831 2.06529 2.06449 2.06840 2.23260 1.99490 1.96668 2.13728 2.07276 2.07315 2.17570 2.05253 2.05357 1.90903 1.90389 1.95201 1.91120 1.89380 1.89360 2.16004 2.09810 2.02487 1.93486 1.92262 1.95334 1.88882 1.88433 1.87763 1.95358 1.92249 1.93461 1.87839 1.88367 1.88889 1.91138 1.95212 1.95140 1.87614 1.87756 1.89223 1.90583 1.91494 1.90201 1.95858 1.87251 1.90886 2.15283 2.16222 1.96781 2.13995 2.11494 2.02815 2.13116 2.10892 2.04224 2.12364 2.01862 2.13957 2.11533 2.00369 2.15917 1.98515 1.87660 1.89984 1.91811 1.92248 1.85675 1.92973 1.92601 1.92504 1.89925 1.89775 1.88512 1.94673 1.93617 1.93920 1.87571 1.88167 1.88149 1.77483 -2.35505 -0.26548 -0.88905 1.26425 -2.92937 -2.52850 0.58375 0.14169 -3.02925 2.94919 -0.13782 -0.19184 3.00434 0.72934 -2.30887 -2.46618 0.77880 -2.07009 1.05040 2.12309 -1.03960 0.02833 -3.13436 1.05136 3.14154 -1.05357 3.13687 -1.05614 1.03194 -1.08232 1.00785 3.09593 1.04759 3.13669 -1.05649 -1.04108 1.04803 3.13803 -3.10519 -1.01609 1.07392 3.13057 -1.07464 1.05127 -1.04532 1.03266 -3.12461 1.02980 3.10778 -1.04950 -3.12507 -0.00273 0.03681 -3.12403 -3.12214 -0.02670 -0.00006 3.09537 -1.07152 3.08369 1.07905 3.08449 0.95652 -1.04813 0.98740 -1.14057 3.13798 1.03290 3.13500 -1.06669 -3.12832 -1.02621 1.05528 -1.05248 1.04962 3.13112 -0.02734 3.05586 3.14067 -0.05932 0.23649 -3.01796 -2.93169 0.09705 3.08167 -0.00479 -0.04156 -3.12802 2.96331 -0.07196 -0.13379 3.11412 1.10297 -3.08979 -0.99707 -3.07541 -0.98499 1.10774 -1.03519 1.05523 -3.13523 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -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 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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8.741124 8.788651 10.140673 8.925330 10.311279 9.137870 9.160521 7.168951 6.875179 2.668250 3.065651 2.585948 1.775028 1.769656 0.000000 4.097760 5.054666 3.386345 5.020446 2.726259 3.360574 4.506303 5.963270 4.662790 7.150140 6.109423 6.493381 2.870481 2.894169 4.078783 4.462057 3.185843 3.706640 2.182597 4.293591 1.092906 3.161065 7.359132 8.068171 7.176655 6.102286 7.152009 5.522847 7.482293 6.754842 5.980997 4.655300 5.276024 2.816715 3.081080 2.521423 4.982184 4.803632 4.507038 0.000000 5.691826 6.078823 4.824383 5.881047 4.001575 5.016479 5.587431 7.501560 6.275968 8.705500 7.411727 8.072698 3.515467 4.472793 5.810339 5.928639 4.939268 5.122993 2.174720 4.716787 1.092482 3.742983 9.003033 9.590252 8.645602 7.295020 8.419752 6.730135 9.005798 8.424701 7.492654 6.369029 6.588698 4.077404 2.489805 2.519416 5.620262 4.858317 4.917944 1.762059 0.000000 5.689595 4.751587 4.930135 4.195156 3.364581 4.876897 4.073909 6.328762 5.123522 7.403712 6.146461 7.166017 2.818274 3.541609 4.998568 4.519716 4.289181 3.761559 2.178458 4.223604 1.094551 2.556683 7.788184 8.292548 7.198571 5.851027 7.178182 5.608401 8.062277 7.602801 6.759353 5.767638 5.025371 3.866311 2.537866 3.083053 4.897492 4.401614 4.780416 1.767574 1.767120 0.000000 C14H21N3O4 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 0 274.16749999999985 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;1;2;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4964,3.5964,-.3623;-1.5867,-2.3803,-1.4165;-1.4827,2.8884,-.8727;-.5698,-3.2561,.2896;-2.0953,.3524,-.4768;-.2995,2.6842,-.557;-.8218,-2.3203,-.4621;3.6252,-.2947,.229;2.1223,-.0899,-.0007;4.1966,-1.1963,-.8888;3.8388,-.9748,1.6004;4.3922,1.0386,.2208;-3.1379,-.4514,.1873;-.7549,.2056,-.3935;1.5392,1.1465,-.2238;1.2552,-1.1905,-.018;.1611,1.308,-.4115;-.1001,-1.0536,-.2437;-3.6768,.324,1.4044;-4.2407,-.7944,-.8142;-2.6159,.6165,2.4675;-2.6911,-1.3713,.5616;4.0527,-.7376,-1.8707;5.2688,-1.3508,-.7373;3.7203,-2.1798,-.9032;3.3454,-1.9485,1.6544;4.9059,-1.1339,1.78;3.445,-.3528,2.4087;5.4538,.85,.3983;4.3059,1.5518,-.7409;4.041,1.7141,1.0056;2.1316,2.048,-.2444;1.6338,-2.1967,.1049;-2.3723,1.3062,-.6844;-4.488,-.269,1.8404;-4.1304,1.2598,1.0559;-3.8331,-1.3531,-1.656;-5.0163,-1.3962,-.3341;-4.7079,.1203,-1.1925;-1.8257,1.2635,2.0785;-3.0569,1.1202,3.3308;-2.148,-.3073,2.822; 0.4193886 0.2306639 0.1758705 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= 588 RedAO= T EigKep= 2.45D-06 NBF= 588 NBsUse= 583 1.00D-06 EigRej= 9.15D-07 NBFU= 583 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= 608 608 608 608 608 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1011.44023578212 -1011.44023578 1 1.007353518077e+03 -5.984191543475e+03 2.152405284896e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323867280 LenY= 11323495790 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13007 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.05% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 3.98D-14 1.00D-09 XBig12= 3.49D+02 1.27D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 3.98D-14 1.00D-09 XBig12= 1.70D+02 3.10D+00. 126 vectors produced by pass 2 Test12= 3.98D-14 1.00D-09 XBig12= 1.13D+00 9.85D-02. 126 vectors produced by pass 3 Test12= 3.98D-14 1.00D-09 XBig12= 5.13D-03 4.80D-03. 126 vectors produced by pass 4 Test12= 3.98D-14 1.00D-09 XBig12= 1.60D-05 2.45D-04. 106 vectors produced by pass 5 Test12= 3.98D-14 1.00D-09 XBig12= 2.55D-08 9.18D-06. 36 vectors produced by pass 6 Test12= 3.98D-14 1.00D-09 XBig12= 3.23D-11 3.98D-07. 3 vectors produced by pass 7 Test12= 3.98D-14 1.00D-09 XBig12= 4.37D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 775 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.078 4.101 229.162 11.486 -4.768 156.320 394.870 10.556 388.862 39.898 -21.431 249.313 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT35182.900S 2023-02-17T22:48:45.000 -19.17621 -19.17599 -19.17005 -19.16795 -14.57058 -14.56575 -14.35806 -10.28315 -10.25778 -10.25677 -10.23360 -10.22418 -10.21667 -10.21422 -10.21172 -10.18649 -10.17702 -10.17685 -10.17629 -10.17351 -10.17067 -1.25453 -1.24526 -1.08004 -1.07017 -0.98420 -0.91067 -0.85351 -0.85183 -0.81492 -0.78444 -0.75155 -0.72741 -0.72269 -0.70589 -0.69900 -0.65697 -0.64945 -0.63117 -0.59933 -0.58815 -0.57532 -0.56143 -0.55517 -0.54883 -0.54245 -0.53959 -0.52556 -0.51541 -0.50401 -0.47766 -0.46892 -0.46218 -0.45655 -0.44569 -0.44146 -0.43502 -0.42578 -0.41814 -0.41112 -0.40105 -0.39681 -0.38633 -0.38585 -0.36731 -0.36532 -0.36390 -0.35779 -0.35399 -0.34884 -0.33761 -0.33522 -0.33393 -0.32971 -0.32692 -0.31860 -0.31120 -0.29544 -0.24066 -0.11457 -0.10228 -0.03176 -0.02731 -0.01026 0.00068 0.01135 0.01339 0.01763 0.02376 0.02499 0.03144 0.03922 0.04050 0.04774 0.04939 0.05025 0.05459 0.05883 0.06186 0.06685 0.06885 0.07065 0.07568 0.08664 0.08829 0.09129 0.09385 0.09927 0.10109 0.10680 0.10897 0.11015 0.11291 0.11758 0.12220 0.12300 0.13148 0.13282 0.13469 0.13598 0.14004 0.14256 0.14865 0.15314 0.15567 0.16079 0.16711 0.17085 0.17320 0.17506 0.17717 0.18074 0.18463 0.18680 0.18779 0.18891 0.19186 0.19750 0.19895 0.20213 0.20676 0.21017 0.21091 0.21177 0.21809 0.22216 0.22433 0.22717 0.22824 0.23220 0.23299 0.23581 0.24032 0.24426 0.24445 0.24656 0.24952 0.25131 0.25501 0.25621 0.26214 0.26284 0.26720 0.26968 0.27552 0.27819 0.28132 0.28877 0.29145 0.29419 0.29881 0.30246 0.30850 0.30997 0.31352 0.31848 0.32383 0.32734 0.32923 0.33340 0.33570 0.34494 0.34729 0.34978 0.35478 0.35966 0.36887 0.37247 0.37856 0.38141 0.38582 0.39479 0.39819 0.40306 0.40939 0.41698 0.41767 0.42277 0.43253 0.44132 0.44420 0.44988 0.46374 0.46850 0.47268 0.47622 0.48761 0.49836 0.50675 0.50951 0.51676 0.52122 0.52526 0.52923 0.53574 0.54344 0.55133 0.55706 0.56626 0.56781 0.57287 0.57383 0.57986 0.58339 0.59668 0.61248 0.62285 0.62600 0.63079 0.63231 0.63892 0.64433 0.64914 0.65205 0.65242 0.66195 0.66565 0.67048 0.67441 0.67820 0.68366 0.69089 0.69413 0.70084 0.70658 0.70924 0.71390 0.71912 0.72555 0.72737 0.73199 0.73932 0.74533 0.75377 0.75539 0.75842 0.77009 0.77708 0.78126 0.80073 0.81134 0.82045 0.82222 0.83389 0.84254 0.85947 0.86553 0.87744 0.89293 0.90001 0.90794 0.91709 0.92696 0.93920 0.94204 0.94721 0.95564 0.96159 0.96658 0.97453 0.99512 1.00627 1.01121 1.02164 1.02215 1.04435 1.04731 1.05712 1.06873 1.08765 1.09729 1.10348 1.11049 1.11675 1.12481 1.12551 1.14241 1.16159 1.16598 1.17222 1.18778 1.19364 1.20306 1.21511 1.22137 1.22224 1.24109 1.25016 1.25145 1.25638 1.26664 1.28512 1.29579 1.31470 1.31536 1.34198 1.35825 1.38156 1.38676 1.39994 1.41164 1.42497 1.43535 1.44239 1.44972 1.45722 1.46382 1.46578 1.48095 1.48323 1.49383 1.49714 1.50967 1.51792 1.52251 1.53817 1.53921 1.54895 1.55334 1.55467 1.55936 1.56839 1.58231 1.59810 1.60404 1.60683 1.61440 1.62137 1.62993 1.63304 1.63645 1.63947 1.64516 1.65623 1.66538 1.66871 1.67166 1.68217 1.68942 1.69804 1.70396 1.71139 1.72253 1.72893 1.73525 1.73782 1.75246 1.75493 1.76108 1.76787 1.77585 1.78341 1.79972 1.80308 1.81088 1.81950 1.82999 1.84600 1.85619 1.87306 1.89382 1.90482 1.91147 1.91408 1.92135 1.93174 1.94342 1.95733 1.96650 1.98029 1.98410 2.00343 2.01192 2.03563 2.05258 2.06323 2.07279 2.09232 2.09855 2.11330 2.13247 2.14222 2.14926 2.15273 2.17731 2.18572 2.19378 2.19568 2.20280 2.22905 2.23705 2.24340 2.24788 2.25541 2.27566 2.28452 2.29961 2.32833 2.33221 2.34540 2.35796 2.37670 2.39924 2.41275 2.43177 2.44210 2.45037 2.46600 2.46969 2.48389 2.48692 2.50000 2.50807 2.51184 2.51668 2.52224 2.52635 2.53020 2.53527 2.54348 2.55107 2.55893 2.56729 2.57556 2.58462 2.59381 2.59943 2.61420 2.61810 2.64062 2.64507 2.65271 2.67082 2.68410 2.69461 2.70594 2.71298 2.72069 2.73686 2.74177 2.74580 2.74979 2.75596 2.76950 2.78135 2.79146 2.79567 2.79958 2.82435 2.83168 2.83280 2.84850 2.85617 2.86126 2.86532 2.88498 2.89684 2.90310 2.91319 2.92231 2.92722 2.93192 2.95845 2.98530 2.99790 3.00531 3.04471 3.04953 3.05185 3.08445 3.10769 3.12759 3.13743 3.14896 3.15596 3.18090 3.19999 3.22666 3.23992 3.26038 3.26937 3.28920 3.30839 3.33543 3.34680 3.36266 3.37606 3.40893 3.43632 3.45685 3.54322 3.55898 3.59085 3.60418 3.63848 3.69752 3.74340 3.74963 3.75534 3.76980 3.77070 3.77622 3.78477 3.80479 3.80645 3.80788 3.81929 3.82726 3.82823 3.83548 3.84385 3.84711 3.86487 3.94420 4.02375 4.04930 4.09048 4.14089 4.21774 4.25541 4.26286 4.34477 4.40026 4.52138 4.54134 4.68691 4.73207 4.80633 4.83655 5.00458 5.03254 5.06311 5.08236 5.09581 5.12461 5.14659 5.19930 5.23923 5.69685 5.74469 6.24460 6.24958 23.56276 23.79920 23.81187 23.85426 23.88295 23.91894 23.95495 23.95636 23.97041 23.97623 23.98264 23.98678 24.06420 24.14718 35.37895 35.40668 35.66450 49.88560 49.89502 49.98192 49.99701 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 O O O O N N N 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 0.002318 0.112473 -0.050207 0.061697 0.002177 -0.265999 -0.400253 0.552045 0.724753 -0.537007 -0.551965 -0.535446 -0.121981 0.015662 -0.409499 -0.524317 -0.227642 0.043900 -0.307495 -0.462226 -0.492902 0.180816 0.148086 0.147166 0.139983 0.144421 0.146818 0.147754 0.155611 0.147280 0.148919 0.175240 0.153819 0.326335 0.152926 0.157911 0.176110 0.144930 0.143027 0.140336 0.153633 0.140794 -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 O O O O N N N C C C C C C C C C C C C C C 0.002318 0.112473 -0.050207 0.061697 0.328512 -0.265999 -0.400253 0.552045 0.724753 -0.101772 -0.112972 -0.083637 0.058835 0.015662 -0.234259 -0.370498 -0.227642 0.043900 0.003342 0.001841 -0.058139 0.00000 6.57901042e-01 -3.40323781e-01 7.04412183e-01 2.73077503e+02 4.10148552e+00 2.29162415e+02 1.14855360e+01 -4.76766412e+00 1.56320082e+02 -0.0005 0.0003 0.0005 1.0593 2.8534 4.7071 29.9162 35.7765 37.9746 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.9025 35.7625 37.9678 55.0127 69.7407 78.3971 96.2724 126.8106 129.4488 162.2393 185.0254 194.6194 221.8376 237.3787 242.7182 250.5412 254.9996 278.8990 286.7678 305.3989 318.5401 344.8546 359.9284 372.9934 379.8837 398.7969 404.5441 439.0617 449.8353 463.4507 491.6256 502.3094 530.1665 554.6211 632.8142 666.3837 704.6254 723.2684 742.0157 755.8291 761.7661 779.8061 799.7774 834.8629 844.7446 855.8636 925.2367 928.9617 939.5748 940.8874 949.7368 960.1113 963.5376 972.5661 1003.1058 1022.5749 1040.5589 1051.9584 1056.5348 1125.6772 1142.0586 1161.1772 1176.4982 1184.5805 1226.0911 1226.2728 1235.3732 1285.3113 1292.7222 1303.9234 1318.7265 1325.1883 1367.0405 1377.0911 1379.6105 1405.7612 1407.9805 1410.5991 1421.3833 1423.5248 1434.0012 1441.7174 1469.9860 1486.1745 1486.5992 1489.7015 1494.1549 1497.5742 1501.3855 1504.8625 1508.6062 1509.8404 1516.1983 1527.1662 1542.0172 1565.4811 1580.2655 1614.7527 1666.4646 3013.4098 3020.9274 3021.2836 3024.6395 3028.0637 3029.9047 3048.5799 3086.3794 3087.5207 3088.2596 3088.6078 3089.6951 3094.3902 3095.5747 3096.3478 3097.0525 3113.8157 3133.5667 3203.7048 3238.9743 3500.0853 4.8105 2.9993 4.6963 4.3165 8.4077 6.4782 3.8705 2.1304 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Gaussian 16 17-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H21N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 274.16749999999985 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;1;2;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.386,3.523,.8133;1.289,-2.6612,1.1619;1.4849,2.6263,1.4249;.4439,-3.2115,-.7603;2.0267,.1433,.7148;.3397,2.5446,.9526;.6463,-2.4141,.1493;-3.5925,-.0372,-.7106;-2.12,.038,-.2874;-4.3323,-1.0566,.1854;-3.6718,-.4934,-2.1853;-4.295,1.3252,-.5829;3.104,-.617,.0548;.7005,.0937,.4621;-1.513,1.1896,.186;-1.311,-1.1047,-.3433;-.1612,1.236,.5476;.0127,-1.0867,.0494;3.8176,.2944,-.9617;4.0637,-1.1713,1.1076;2.9045,.8054,-2.0782;2.6643,-1.4422,-.5034;-4.2857,-.7573,1.2358;-5.3847,-1.1203,-.1058;-3.9052,-2.059,.1013;-3.2194,-1.4772,-2.3331;-4.7161,-.5579,-2.5042;-3.1576,.2152,-2.84;-5.3353,1.2309,-.9037;-4.3007,1.6848,.4497;-3.8234,2.0859,-1.2111;-2.063,2.1131,.279;-1.7167,-2.0564,-.6603;2.3193,1.0371,1.0956;4.6476,-.277,-1.391;4.2678,1.1387,-.4257;3.5345,-1.8216,1.8033;4.8632,-1.7428,.6297;4.5229,-.3531,1.6711;2.1033,1.4358,-1.6843;3.4669,1.4024,-2.7998;2.4414,-.0254,-2.6198; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/butralin/gaussian/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction butralin CONF4 gas 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 609 A 588 A 588 924 609 79 79 1813.0415243944 42 42 42 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 -0.0490196742 0.000000 6.416490 0.000000 2.163012 5.297678 0.000000 6.965569 2.170745 6.319786 0.000000 4.153725 2.934121 2.638809 3.991972 0.000000 1.226127 5.295747 1.241512 6.006490 2.944276 0.000000 6.062628 1.224553 5.266523 1.226520 2.960630 5.032652 0.000000 5.027855 5.849857 6.118490 5.135341 5.799999 4.989443 4.935220 0.000000 4.045148 4.583366 4.756767 4.166170 4.267350 3.724305 3.722321 1.534015 0.000000 6.077798 5.926805 6.995734 5.324512 6.492780 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5.660416 5.506194 2.187932 2.761110 3.485709 1.093283 2.760456 6.948286 5.079676 3.579134 3.374254 4.636372 4.482646 7.224040 8.345781 6.138192 6.488508 4.339439 3.770885 3.792349 1.767809 1.771887 0.000000 5.718150 7.955922 7.340683 7.290798 7.615876 6.113704 7.083384 2.163977 3.484429 2.724840 2.717219 1.092719 8.692238 6.292073 3.974823 4.686655 5.373836 5.906074 9.200889 9.907458 8.334010 8.443938 3.103567 2.483425 3.725392 3.722168 2.478882 3.086020 0.000000 4.340040 7.116176 5.942347 6.924617 6.517876 4.746111 6.431491 2.193940 2.830345 2.754291 3.476164 1.093455 7.764261 5.248282 2.843631 4.165224 4.164963 5.142752 8.356583 8.863081 7.686307 7.694065 2.565566 3.058152 3.780733 4.348796 3.731977 3.780006 1.762969 0.000000 4.240164 7.368967 5.951382 6.817278 6.458005 4.714152 6.486736 2.193433 2.819283 3.476165 2.761312 1.093464 7.542928 5.218615 2.844803 4.152708 4.150549 5.135151 7.852134 8.842591 6.903353 7.418777 3.779470 3.733453 4.348382 3.784083 3.075448 2.568230 1.763894 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8.360060 9.120880 2.142156 4.376180 6.526174 6.106357 5.401110 4.920599 1.095332 2.717321 2.163800 2.465604 9.323932 10.149370 8.863044 8.013613 9.433818 7.953747 10.107930 9.343971 8.796197 7.316699 6.648619 3.651237 0.000000 5.373868 5.082651 3.658183 5.801614 2.704530 4.393927 5.105745 7.952946 6.483433 8.896882 8.294468 8.566315 2.160516 3.821763 5.813327 6.013548 4.535746 4.825334 1.096744 2.780073 2.168032 3.039501 8.917333 9.918480 8.792145 8.157211 9.376002 7.862423 9.615484 8.630455 8.184231 6.444048 6.788066 2.474212 1.755082 0.000000 6.701860 2.481672 4.911981 4.249217 2.705336 5.476641 3.380619 7.765197 6.308895 8.067784 8.342900 8.769095 2.166489 3.674014 6.095893 5.347917 4.958146 4.002370 3.493219 1.089445 4.729011 2.494380 7.912696 9.148110 7.635636 7.927410 9.392731 8.395945 9.763155 8.690100 8.859606 7.009791 5.805061 3.185798 3.718665 3.777473 0.000000 7.437519 3.728559 5.579802 4.860003 3.407406 6.240834 4.296998 8.729560 7.264813 9.231777 9.073699 9.734262 2.166309 4.552879 7.032196 6.282871 5.841598 4.928922 2.788510 1.092779 4.202616 2.491869 9.221830 10.293096 8.790062 8.612646 10.148315 8.955721 10.733335 9.785649 9.669734 7.934954 6.712451 3.796885 2.505636 3.125874 1.774582 0.000000 6.313244 4.005570 4.262212 5.542594 2.718788 5.139221 4.646667 8.463575 6.936574 9.006431 9.057846 9.254833 2.166897 4.033802 6.404456 6.217420 5.072232 4.848645 2.801494 1.094502 4.244798 3.060881 8.828595 10.094806 8.741124 8.788651 10.140673 8.925330 10.311279 9.137870 9.160521 7.168951 6.875179 2.668250 3.065651 2.585948 1.775028 1.769656 0.000000 4.097760 5.054666 3.386345 5.020446 2.726259 3.360574 4.506303 5.963270 4.662790 7.150140 6.109423 6.493381 2.870481 2.894169 4.078783 4.462057 3.185843 3.706640 2.182597 4.293591 1.092906 3.161065 7.359132 8.068171 7.176655 6.102286 7.152009 5.522847 7.482293 6.754842 5.980997 4.655300 5.276024 2.816715 3.081080 2.521423 4.982184 4.803632 4.507038 0.000000 5.691826 6.078823 4.824383 5.881047 4.001575 5.016479 5.587431 7.501560 6.275968 8.705500 7.411727 8.072698 3.515467 4.472793 5.810339 5.928639 4.939268 5.122993 2.174720 4.716787 1.092482 3.742983 9.003033 9.590252 8.645602 7.295020 8.419752 6.730135 9.005798 8.424701 7.492654 6.369029 6.588698 4.077404 2.489805 2.519416 5.620262 4.858317 4.917944 1.762059 0.000000 5.689595 4.751587 4.930135 4.195156 3.364581 4.876897 4.073909 6.328762 5.123522 7.403712 6.146461 7.166017 2.818274 3.541609 4.998568 4.519716 4.289181 3.761559 2.178458 4.223604 1.094551 2.556683 7.788184 8.292548 7.198571 5.851027 7.178182 5.608401 8.062277 7.602801 6.759353 5.767638 5.025371 3.866311 2.537866 3.083053 4.897492 4.401614 4.780416 1.767574 1.767120 0.000000 C14H21N3O4 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 0 274.16749999999985 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;1;2;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4964,3.5964,-.3623;-1.5867,-2.3803,-1.4165;-1.4827,2.8884,-.8727;-.5698,-3.2561,.2896;-2.0953,.3524,-.4768;-.2995,2.6842,-.557;-.8218,-2.3203,-.4621;3.6252,-.2947,.229;2.1223,-.0899,-.0007;4.1966,-1.1963,-.8888;3.8388,-.9748,1.6004;4.3922,1.0386,.2208;-3.1379,-.4514,.1873;-.7549,.2056,-.3935;1.5392,1.1465,-.2238;1.2552,-1.1905,-.018;.1611,1.308,-.4115;-.1001,-1.0536,-.2437;-3.6768,.324,1.4044;-4.2407,-.7944,-.8142;-2.6159,.6165,2.4675;-2.6911,-1.3713,.5616;4.0527,-.7376,-1.8707;5.2688,-1.3508,-.7373;3.7203,-2.1798,-.9032;3.3454,-1.9485,1.6544;4.9059,-1.1339,1.78;3.445,-.3528,2.4087;5.4538,.85,.3983;4.3059,1.5518,-.7409;4.041,1.7141,1.0056;2.1316,2.048,-.2444;1.6338,-2.1967,.1049;-2.3723,1.3062,-.6844;-4.488,-.269,1.8404;-4.1304,1.2598,1.0559;-3.8331,-1.3531,-1.656;-5.0163,-1.3962,-.3341;-4.7079,.1203,-1.1925;-1.8257,1.2635,2.0785;-3.0569,1.1202,3.3308;-2.148,-.3073,2.822; 0.4193886 0.2306639 0.1758705 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= 588 RedAO= T EigKep= 2.45D-06 NBF= 588 NBsUse= 583 1.00D-06 EigRej= 9.15D-07 NBFU= 583 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= 608 608 608 608 608 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1011.44023578207 -1011.44023578202 0.000000000049 -1011.44023578 2 1.007353518551e+03 -5.984191546167e+03 2.152405287113e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323867280 LenY= 11323495790 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. PT417.700S 2023-02-17T22:49:38.000 -19.17621 -19.17599 -19.17005 -19.16795 -14.57058 -14.56575 -14.35806 -10.28315 -10.25778 -10.25677 -10.23360 -10.22418 -10.21667 -10.21422 -10.21172 -10.18649 -10.17702 -10.17685 -10.17629 -10.17351 -10.17067 -1.25453 -1.24526 -1.08004 -1.07017 -0.98420 -0.91067 -0.85351 -0.85183 -0.81492 -0.78444 -0.75155 -0.72741 -0.72269 -0.70589 -0.69900 -0.65697 -0.64945 -0.63117 -0.59933 -0.58815 -0.57532 -0.56143 -0.55517 -0.54883 -0.54245 -0.53959 -0.52556 -0.51541 -0.50401 -0.47766 -0.46892 -0.46218 -0.45655 -0.44569 -0.44146 -0.43502 -0.42578 -0.41814 -0.41112 -0.40105 -0.39681 -0.38633 -0.38585 -0.36731 -0.36532 -0.36390 -0.35779 -0.35399 -0.34884 -0.33761 -0.33522 -0.33393 -0.32971 -0.32692 -0.31860 -0.31120 -0.29544 -0.24066 -0.11457 -0.10228 -0.03176 -0.02731 -0.01026 0.00068 0.01135 0.01339 0.01763 0.02376 0.02499 0.03144 0.03922 0.04050 0.04774 0.04939 0.05025 0.05459 0.05883 0.06186 0.06685 0.06885 0.07065 0.07568 0.08664 0.08829 0.09129 0.09385 0.09927 0.10109 0.10680 0.10897 0.11015 0.11291 0.11758 0.12220 0.12300 0.13148 0.13282 0.13469 0.13598 0.14004 0.14256 0.14865 0.15314 0.15567 0.16079 0.16711 0.17085 0.17320 0.17506 0.17717 0.18074 0.18463 0.18680 0.18779 0.18891 0.19186 0.19750 0.19895 0.20213 0.20676 0.21017 0.21091 0.21177 0.21809 0.22216 0.22433 0.22717 0.22824 0.23220 0.23299 0.23581 0.24032 0.24426 0.24445 0.24656 0.24952 0.25131 0.25501 0.25621 0.26214 0.26284 0.26720 0.26968 0.27552 0.27819 0.28132 0.28877 0.29145 0.29419 0.29881 0.30246 0.30850 0.30997 0.31352 0.31848 0.32383 0.32734 0.32923 0.33340 0.33570 0.34494 0.34729 0.34978 0.35478 0.35966 0.36887 0.37247 0.37856 0.38141 0.38582 0.39479 0.39819 0.40306 0.40939 0.41698 0.41767 0.42277 0.43253 0.44132 0.44420 0.44988 0.46374 0.46850 0.47268 0.47622 0.48761 0.49836 0.50675 0.50951 0.51676 0.52122 0.52526 0.52923 0.53574 0.54344 0.55133 0.55706 0.56626 0.56781 0.57287 0.57383 0.57986 0.58339 0.59668 0.61248 0.62285 0.62600 0.63079 0.63231 0.63892 0.64433 0.64914 0.65205 0.65242 0.66195 0.66565 0.67048 0.67441 0.67820 0.68366 0.69089 0.69413 0.70084 0.70658 0.70924 0.71390 0.71912 0.72555 0.72737 0.73199 0.73932 0.74533 0.75377 0.75539 0.75842 0.77009 0.77708 0.78126 0.80073 0.81134 0.82045 0.82222 0.83389 0.84254 0.85947 0.86553 0.87744 0.89293 0.90001 0.90794 0.91709 0.92696 0.93920 0.94204 0.94721 0.95564 0.96159 0.96658 0.97453 0.99512 1.00627 1.01121 1.02164 1.02215 1.04435 1.04731 1.05712 1.06873 1.08765 1.09729 1.10348 1.11049 1.11675 1.12481 1.12551 1.14241 1.16159 1.16598 1.17222 1.18778 1.19364 1.20306 1.21511 1.22137 1.22224 1.24109 1.25016 1.25145 1.25638 1.26664 1.28512 1.29579 1.31470 1.31536 1.34198 1.35825 1.38156 1.38676 1.39994 1.41164 1.42497 1.43535 1.44239 1.44972 1.45722 1.46382 1.46578 1.48095 1.48323 1.49383 1.49714 1.50967 1.51792 1.52251 1.53817 1.53921 1.54895 1.55334 1.55467 1.55936 1.56839 1.58231 1.59810 1.60404 1.60683 1.61440 1.62137 1.62993 1.63304 1.63645 1.63947 1.64516 1.65623 1.66538 1.66871 1.67166 1.68217 1.68942 1.69804 1.70396 1.71139 1.72253 1.72893 1.73525 1.73782 1.75246 1.75493 1.76108 1.76787 1.77585 1.78341 1.79972 1.80308 1.81088 1.81950 1.82999 1.84600 1.85619 1.87306 1.89382 1.90482 1.91147 1.91408 1.92135 1.93174 1.94342 1.95733 1.96650 1.98029 1.98410 2.00343 2.01192 2.03563 2.05258 2.06323 2.07279 2.09232 2.09855 2.11330 2.13247 2.14222 2.14926 2.15273 2.17731 2.18572 2.19378 2.19568 2.20280 2.22905 2.23705 2.24340 2.24788 2.25541 2.27566 2.28452 2.29961 2.32833 2.33221 2.34540 2.35796 2.37670 2.39924 2.41275 2.43177 2.44210 2.45037 2.46600 2.46969 2.48389 2.48692 2.50000 2.50807 2.51184 2.51668 2.52224 2.52635 2.53020 2.53527 2.54348 2.55107 2.55893 2.56729 2.57556 2.58462 2.59381 2.59943 2.61420 2.61810 2.64062 2.64507 2.65271 2.67082 2.68410 2.69461 2.70594 2.71298 2.72069 2.73686 2.74177 2.74580 2.74979 2.75596 2.76950 2.78135 2.79146 2.79567 2.79958 2.82435 2.83168 2.83280 2.84850 2.85617 2.86126 2.86532 2.88498 2.89684 2.90310 2.91319 2.92231 2.92722 2.93192 2.95845 2.98530 2.99790 3.00531 3.04471 3.04953 3.05185 3.08445 3.10769 3.12759 3.13743 3.14896 3.15596 3.18090 3.19999 3.22666 3.23992 3.26038 3.26937 3.28920 3.30839 3.33543 3.34680 3.36265 3.37606 3.40893 3.43632 3.45685 3.54322 3.55898 3.59085 3.60418 3.63848 3.69752 3.74340 3.74963 3.75534 3.76980 3.77070 3.77622 3.78477 3.80479 3.80645 3.80788 3.81929 3.82726 3.82823 3.83548 3.84385 3.84711 3.86487 3.94420 4.02375 4.04930 4.09048 4.14089 4.21774 4.25541 4.26286 4.34477 4.40026 4.52138 4.54134 4.68691 4.73207 4.80633 4.83655 5.00458 5.03254 5.06311 5.08236 5.09581 5.12461 5.14659 5.19930 5.23923 5.69685 5.74469 6.24460 6.24958 23.56276 23.79920 23.81187 23.85426 23.88295 23.91894 23.95495 23.95636 23.97041 23.97623 23.98264 23.98678 24.06420 24.14718 35.37895 35.40668 35.66450 49.88560 49.89502 49.98192 49.99701 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 O O O O N N N 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 0.002318 0.112473 -0.050207 0.061697 0.002177 -0.265999 -0.400253 0.552045 0.724753 -0.537007 -0.551965 -0.535446 -0.121981 0.015662 -0.409499 -0.524317 -0.227642 0.043900 -0.307495 -0.462226 -0.492902 0.180816 0.148086 0.147166 0.139983 0.144421 0.146818 0.147754 0.155611 0.147280 0.148919 0.175240 0.153819 0.326335 0.152926 0.157912 0.176110 0.144930 0.143027 0.140336 0.153633 0.140794 -0.00000 1.6722 -0.8650 1.7904 2.5981 -109.9931 -154.4603 -129.6807 -3.2614 -4.6453 0.9277 21.3849 -23.0822 1.6973 -3.2614 -4.6453 0.9277 -14.5924 -25.4968 -4.1812 17.0288 -3.7147 11.5922 -5.8379 8.1360 9.3931 1.7397 -5340.0808 -2755.0010 -892.8560 12.8548 2.3554 -26.5407 33.3503 -7.8355 -9.0300 -1342.8030 -1089.0457 -547.0867 -14.6082 -24.1564 0.5218 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-02-17T00:00:00.000 0 Wavefunction butralin CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1011.4402358 RMSD=4.550e-09 Dipole=-0.5840839,-0.1914527,-0.816727 Quadrupole=16.662339,-16.7935517,0.1312127,1.2233376,-1.473993,-3.0358212 PG=C01 [X(C14H21N3O4)] 0 -0.3860215048 3.5229988082 0.8133217243 0 1.2889592966 -2.661194835 1.1619440181 0 1.4849484864 2.6263202405 1.4249261852 0 0.4439114542 -3.211536375 -0.7603341974 0 2.0266668006 0.143254979 0.7148278857 0 0.3396922112 2.5445728115 0.9526368546 0 0.6462530206 -2.4140860953 0.149325677 0 -3.5925412856 -0.0372174204 -0.7106252598 0 -2.1199969128 0.0380238849 -0.2873592478 0 -4.3322901715 -1.0565506791 0.185374459 0 -3.6718266687 -0.493433017 -2.1853190605 0 -4.2950124564 1.325172831 -0.5828967023 0 3.1039582397 -0.6169866052 0.0547827878 0 0.7005235862 0.0936795169 0.4620931444 0 -1.5130038468 1.189574431 0.185979589 0 -1.3109791896 -1.1047220372 -0.3432790416 0 -0.161182234 1.2359653051 0.5476374301 0 0.0127447933 -1.0867223294 0.0493622401 0 3.8175903877 0.2943840937 -0.9616954907 0 4.0636967571 -1.1713469078 1.1075666008 0 2.9045292726 0.8053812261 -2.0781769434 0 2.6642947755 -1.4422489543 -0.5033958519 0 -4.2857394882 -0.7572618074 1.2358343394 0 -5.3846800457 -1.1202912205 -0.1057731907 0 -3.9052467373 -2.0589664078 0.101262157 0 -3.2194157933 -1.4772196558 -2.3331326436 0 -4.716104637 -0.5578830872 -2.5041629075 0 -3.157550664 0.2152459914 -2.8399659976 0 -5.3353244402 1.230942575 -0.9036855355 0 -4.3007265861 1.6848462478 0.449695389 0 -3.8233825851 2.0858512191 -1.2110671428 0 -2.0630242431 2.1130826672 0.2789956675 0 -1.7166520855 -2.0564408825 -0.6602599955 0 2.3192553597 1.037049839 1.0956348137 0 4.6476015457 -0.2770127114 -1.3910442734 0 4.2678291071 1.1386820549 -0.4256981796 0 3.5344899443 -1.8215753193 1.8032911776 0 4.863220346 -1.7427789149 0.6296610238 0 4.5228509955 -0.3531071223 1.6711225178 0 2.10331362 1.4357713002 -1.6843421989 0 3.4669287099 1.4024182988 -2.7998209249 0 2.4413619791 -0.0253530307 -2.6198395693 Gaussian 16 17-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H21N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 274.16749999999985 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;1;2;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.386,3.523,.8133;1.289,-2.6612,1.1619;1.4849,2.6263,1.4249;.4439,-3.2115,-.7603;2.0267,.1433,.7148;.3397,2.5446,.9526;.6463,-2.4141,.1493;-3.5925,-.0372,-.7106;-2.12,.038,-.2874;-4.3323,-1.0566,.1854;-3.6718,-.4934,-2.1853;-4.295,1.3252,-.5829;3.104,-.617,.0548;.7005,.0937,.4621;-1.513,1.1896,.186;-1.311,-1.1047,-.3433;-.1612,1.236,.5476;.0127,-1.0867,.0494;3.8176,.2944,-.9617;4.0637,-1.1713,1.1076;2.9045,.8054,-2.0782;2.6643,-1.4422,-.5034;-4.2857,-.7573,1.2358;-5.3847,-1.1203,-.1058;-3.9052,-2.059,.1013;-3.2194,-1.4772,-2.3331;-4.7161,-.5579,-2.5042;-3.1576,.2152,-2.84;-5.3353,1.2309,-.9037;-4.3007,1.6848,.4497;-3.8234,2.0859,-1.2111;-2.063,2.1131,.279;-1.7167,-2.0564,-.6603;2.3193,1.0371,1.0956;4.6476,-.277,-1.391;4.2678,1.1387,-.4257;3.5345,-1.8216,1.8033;4.8632,-1.7428,.6297;4.5229,-.3531,1.6711;2.1033,1.4358,-1.6843;3.4669,1.4024,-2.7998;2.4414,-.0254,-2.6198; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/butralin/gaussian/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 butralin CONF4 gas 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 609 A 588 A 588 924 609 79 79 1813.0415243944 42 42 42 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 -0.0490196742 0.000000 6.416490 0.000000 2.163012 5.297678 0.000000 6.965569 2.170745 6.319786 0.000000 4.153725 2.934121 2.638809 3.991972 0.000000 1.226127 5.295747 1.241512 6.006490 2.944276 0.000000 6.062628 1.224553 5.266523 1.226520 2.960630 5.032652 0.000000 5.027855 5.849857 6.118490 5.135341 5.799999 4.989443 4.935220 0.000000 4.045148 4.583366 4.756767 4.166170 4.267350 3.724305 3.722321 1.534015 0.000000 6.077798 5.926805 6.995734 5.324512 6.492780 5.948462 5.160435 1.545666 2.513128 0.000000 5.993337 6.364963 7.025600 5.134001 6.425656 5.930306 5.271175 1.545685 2.508560 2.524579 0.000000 4.696815 7.079289 6.255580 6.562821 6.560842 5.032424 6.239736 1.538144 2.544560 2.502846 2.502688 0.000000 5.467615 2.949375 3.875245 3.804202 1.474511 4.294504 3.046116 6.764990 5.275965 7.450373 7.137547 7.676157 0.000000 3.614439 2.902651 2.820751 3.533360 1.350921 2.525413 2.527777 4.452281 2.918923 5.169992 5.144992 5.250139 2.539182 0.000000 2.666180 4.861268 3.547809 4.908646 3.728771 2.419972 4.201203 2.575538 1.385121 3.604643 3.621614 2.889486 4.959558 2.485343 0.000000 4.858917 3.383487 4.986425 2.773489 3.717111 4.209687 2.405795 2.545591 1.401251 3.067591 3.056205 3.855679 4.459598 2.476072 2.363202 0.000000 2.313366 4.203349 2.326471 4.675168 2.451255 1.458545 3.759452 3.870200 2.443202 4.773364 4.773311 4.286562 3.786486 1.433413 1.400132 2.755827 0.000000 4.689582 2.312039 4.224482 2.314378 2.451850 3.756209 1.474184 3.831074 2.434548 4.347268 4.349926 4.977325 3.126705 1.427142 2.743738 1.380846 2.381891 0.000000 5.589722 4.431621 4.071254 4.869675 2.457840 4.563309 4.315966 7.421795 5.981253 8.340345 7.629501 8.186595 1.540485 3.432719 5.525736 5.351837 4.358359 4.172115 0.000000 6.474832 3.149884 4.601406 4.555686 2.455995 5.263105 3.760525 7.950475 6.453407 8.447261 8.434512 8.885848 1.528649 3.650734 6.125591 5.567453 4.894719 4.187740 2.547701 0.000000 5.154991 5.012544 4.195564 4.891521 3.001654 4.334629 4.519574 6.692690 5.389038 7.807817 6.704242 7.371530 2.571462 3.437606 4.978816 4.942558 4.059420 4.058189 1.530140 3.924294 0.000000 5.974266 2.480067 4.654303 2.850701 2.098681 4.839272 2.333025 6.416000 5.012716 7.040978 6.623862 7.489786 1.089002 2.673508 4.985134 3.992789 4.032471 2.731787 2.134484 2.151026 2.754903 0.000000 5.805769 5.891323 6.692176 5.690145 6.397566 5.690073 5.315084 2.188080 2.764605 1.093255 3.485798 2.764851 7.484797 5.117186 3.546890 3.385783 4.632337 4.471379 8.461622 8.360682 8.069975 7.197021 0.000000 6.884146 6.965555 7.973201 6.226896 7.562936 6.878946 6.173422 2.179600 3.468836 1.093780 2.766104 2.719433 8.505062 6.231043 4.517795 4.080648 5.767479 5.399758 9.349636 9.526102 8.735536 8.065219 1.771827 0.000000 6.637041 5.335494 7.263484 4.581042 6.357188 6.319566 4.565585 2.201003 2.781279 1.092830 2.780977 3.474534 7.156146 5.096784 4.035223 2.799718 5.007379 4.037154 8.143117 8.081125 7.702434 6.626072 1.768181 1.764284 0.000000 6.552136 5.826045 7.286500 4.347587 6.279919 6.295899 4.688679 2.201218 2.773062 2.785378 1.092868 3.474714 6.813751 5.064280 4.045931 2.782158 5.001300 4.034307 7.385044 8.060750 6.540487 6.161754 3.793799 3.126803 2.595202 0.000000 6.812409 7.343368 8.001872 6.058761 7.504563 6.865550 6.264293 2.179510 3.465415 2.762172 1.093769 2.722955 8.228310 6.209917 4.533247 4.069807 5.768769 5.400202 8.713754 9.513456 7.753323 7.697757 3.769953 2.552561 3.114319 1.764797 0.000000 5.654124 6.637819 6.749473 5.388714 6.286323 5.660416 5.506194 2.187932 2.761110 3.485709 1.093283 2.760456 6.948286 5.079676 3.579134 3.374254 4.636372 4.482646 7.224040 8.345781 6.138192 6.488508 4.339439 3.770885 3.792349 1.767809 1.771887 0.000000 5.718150 7.955922 7.340683 7.290798 7.615876 6.113704 7.083384 2.163977 3.484429 2.724840 2.717219 1.092719 8.692238 6.292073 3.974823 4.686655 5.373836 5.906074 9.200889 9.907458 8.334010 8.443938 3.103567 2.483425 3.725392 3.722168 2.478882 3.086020 0.000000 4.340040 7.116176 5.942347 6.924617 6.517876 4.746111 6.431491 2.193940 2.830345 2.754291 3.476164 1.093455 7.764261 5.248282 2.843631 4.165224 4.164963 5.142752 8.356583 8.863081 7.686307 7.694065 2.565566 3.058152 3.780733 4.348796 3.731977 3.780006 1.762969 0.000000 4.240164 7.368967 5.951382 6.817278 6.458005 4.714152 6.486736 2.193433 2.819283 3.476165 2.761312 1.093464 7.542928 5.218615 2.844803 4.152708 4.150549 5.135151 7.852134 8.842591 6.903353 7.418777 3.779470 3.733453 4.348382 3.784083 3.075448 2.568230 1.763894 1.773921 0.000000 2.255151 5.899925 3.763599 5.976328 4.560235 2.532395 5.277524 2.818255 2.151714 3.899347 3.931287 2.519014 5.848184 3.427639 1.078908 3.362598 2.111518 3.821034 6.279220 7.000766 5.651808 5.966579 3.754315 4.651468 4.564139 4.588107 4.681759 3.811521 3.589548 2.284696 2.306489 0.000000 5.922176 3.566491 6.043716 2.451998 4.554335 5.291438 2.523224 2.756585 2.165300 2.925139 2.931127 4.253145 5.081496 3.424242 3.360686 1.082043 3.836462 2.105880 6.020389 6.109094 5.617458 4.426571 3.447209 3.825998 2.317298 2.322132 3.826535 3.462350 4.894991 4.680456 4.679774 4.288018 0.000000 3.684856 3.839651 1.824906 5.001202 1.014638 2.492337 3.950288 6.274230 4.755806 7.032410 7.000007 6.830009 2.105936 1.977780 3.941693 4.453792 2.548027 3.305312 2.651258 2.814291 3.235629 2.970332 6.845814 8.090001 7.022715 6.982469 8.062174 6.794094 7.913752 6.682892 6.644762 4.585752 5.379721 0.000000 6.681069 4.845880 5.134336 5.165291 3.388307 5.657939 4.790680 8.271664 6.864238 9.150477 8.360060 9.120880 2.142156 4.376180 6.526174 6.106357 5.401110 4.920599 1.095332 2.717321 2.163800 2.465604 9.323932 10.149370 8.863044 8.013613 9.433818 7.953747 10.107930 9.343971 8.796197 7.316699 6.648619 3.651237 0.000000 5.373868 5.082651 3.658183 5.801614 2.704530 4.393927 5.105745 7.952946 6.483433 8.896882 8.294468 8.566315 2.160516 3.821763 5.813327 6.013548 4.535746 4.825334 1.096744 2.780073 2.168032 3.039501 8.917333 9.918480 8.792145 8.157211 9.376002 7.862423 9.615484 8.630455 8.184231 6.444048 6.788066 2.474212 1.755082 0.000000 6.701860 2.481672 4.911981 4.249217 2.705336 5.476641 3.380619 7.765197 6.308895 8.067784 8.342900 8.769095 2.166489 3.674014 6.095893 5.347917 4.958146 4.002370 3.493219 1.089445 4.729011 2.494380 7.912696 9.148110 7.635636 7.927410 9.392731 8.395945 9.763155 8.690100 8.859606 7.009791 5.805061 3.185798 3.718665 3.777473 0.000000 7.437519 3.728559 5.579802 4.860003 3.407406 6.240834 4.296998 8.729560 7.264813 9.231777 9.073699 9.734262 2.166309 4.552879 7.032196 6.282871 5.841598 4.928922 2.788510 1.092779 4.202616 2.491869 9.221830 10.293096 8.790062 8.612646 10.148315 8.955721 10.733335 9.785649 9.669734 7.934954 6.712451 3.796885 2.505636 3.125874 1.774582 0.000000 6.313244 4.005570 4.262212 5.542594 2.718788 5.139221 4.646667 8.463575 6.936574 9.006431 9.057846 9.254833 2.166897 4.033802 6.404456 6.217420 5.072232 4.848645 2.801494 1.094502 4.244798 3.060881 8.828595 10.094806 8.741124 8.788651 10.140673 8.925330 10.311279 9.137870 9.160521 7.168951 6.875179 2.668250 3.065651 2.585948 1.775028 1.769656 0.000000 4.097760 5.054666 3.386345 5.020446 2.726259 3.360574 4.506303 5.963270 4.662790 7.150140 6.109423 6.493381 2.870481 2.894169 4.078783 4.462057 3.185843 3.706640 2.182597 4.293591 1.092906 3.161065 7.359132 8.068171 7.176655 6.102286 7.152009 5.522847 7.482293 6.754842 5.980997 4.655300 5.276024 2.816715 3.081080 2.521423 4.982184 4.803632 4.507038 0.000000 5.691826 6.078823 4.824383 5.881047 4.001575 5.016479 5.587431 7.501560 6.275968 8.705500 7.411727 8.072698 3.515467 4.472793 5.810339 5.928639 4.939268 5.122993 2.174720 4.716787 1.092482 3.742983 9.003033 9.590252 8.645602 7.295020 8.419752 6.730135 9.005798 8.424701 7.492654 6.369029 6.588698 4.077404 2.489805 2.519416 5.620262 4.858317 4.917944 1.762059 0.000000 5.689595 4.751587 4.930135 4.195156 3.364581 4.876897 4.073909 6.328762 5.123522 7.403712 6.146461 7.166017 2.818274 3.541609 4.998568 4.519716 4.289181 3.761559 2.178458 4.223604 1.094551 2.556683 7.788184 8.292548 7.198571 5.851027 7.178182 5.608401 8.062277 7.602801 6.759353 5.767638 5.025371 3.866311 2.537866 3.083053 4.897492 4.401614 4.780416 1.767574 1.767120 0.000000 C14H21N3O4 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 0 274.16749999999985 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;1;2;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4964,3.5964,-.3623;-1.5867,-2.3803,-1.4165;-1.4827,2.8884,-.8727;-.5698,-3.2561,.2896;-2.0953,.3524,-.4768;-.2995,2.6842,-.557;-.8218,-2.3203,-.4621;3.6252,-.2947,.229;2.1223,-.0899,-.0007;4.1966,-1.1963,-.8888;3.8388,-.9748,1.6004;4.3922,1.0386,.2208;-3.1379,-.4514,.1873;-.7549,.2056,-.3935;1.5392,1.1465,-.2238;1.2552,-1.1905,-.018;.1611,1.308,-.4115;-.1001,-1.0536,-.2437;-3.6768,.324,1.4044;-4.2407,-.7944,-.8142;-2.6159,.6165,2.4675;-2.6911,-1.3713,.5616;4.0527,-.7376,-1.8707;5.2688,-1.3508,-.7373;3.7203,-2.1798,-.9032;3.3454,-1.9485,1.6544;4.9059,-1.1339,1.78;3.445,-.3528,2.4087;5.4538,.85,.3983;4.3059,1.5518,-.7409;4.041,1.7141,1.0056;2.1316,2.048,-.2444;1.6338,-2.1967,.1049;-2.3723,1.3062,-.6844;-4.488,-.269,1.8404;-4.1304,1.2598,1.0559;-3.8331,-1.3531,-1.656;-5.0163,-1.3962,-.3341;-4.7079,.1203,-1.1925;-1.8257,1.2635,2.0785;-3.0569,1.1202,3.3308;-2.148,-.3073,2.822; 0.4193886 0.2306639 0.1758705 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= 588 RedAO= T EigKep= 2.45D-06 NBF= 588 NBsUse= 583 1.00D-06 EigRej= 9.15D-07 NBFU= 583 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= 608 608 608 608 608 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1011.44023578207 -1011.44023578 1 1.007353518255e+03 -5.984191539856e+03 2.152405281099e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323867280 LenY= 11323495790 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 2.8447 435.84 0.0816 0.000 79 80 0.64762 79 81 -0.27172 -1011.33569374 2 Singlet-A 3.1792 389.98 0.0329 0.000 79 80 0.26832 79 81 0.64525 3 Singlet-A 3.7535 330.32 0.0036 0.000 76 81 -0.10786 77 80 0.47008 77 81 0.28112 78 80 -0.38243 4 Singlet-A 3.7925 326.92 0.0117 0.000 75 80 -0.15923 75 81 0.24992 76 80 0.13788 76 81 -0.10230 77 80 -0.25455 78 80 -0.22015 78 81 0.48134 5 Singlet-A 4.3185 287.10 0.0025 0.000 71 81 -0.18295 73 81 0.24678 74 80 -0.36395 75 81 0.10463 76 80 0.36974 76 81 -0.19918 77 80 0.14249 78 80 0.10459 6 Singlet-A 4.3630 284.17 0.0119 0.000 71 80 -0.13619 71 81 0.13486 72 80 -0.11376 73 80 0.31029 74 80 -0.26561 74 81 -0.26157 76 81 0.30505 77 80 0.12347 77 81 0.13826 78 80 0.13017 78 81 0.18313 7 Singlet-A 4.5198 274.31 0.0504 0.000 73 80 -0.12080 74 80 0.14470 74 81 0.11823 76 80 -0.15717 76 81 -0.12488 77 80 0.21893 77 81 0.11389 78 80 0.46072 78 81 0.32288 79 82 -0.10507 8 Singlet-A 4.8340 256.48 0.0299 0.000 73 80 -0.11266 73 81 0.18314 74 80 -0.19210 74 81 0.17300 75 80 0.25769 75 81 -0.22216 76 80 -0.14813 77 81 -0.14434 78 80 -0.18803 78 81 0.30470 79 83 0.20363 9 Singlet-A 4.9365 251.16 0.0053 0.000 71 80 0.11598 73 81 0.12905 74 80 -0.19320 76 80 -0.33692 76 81 -0.10779 77 80 -0.27869 77 81 0.34447 79 82 0.23983 79 83 -0.15908 10 Singlet-A 5.0054 247.70 0.0064 0.000 73 80 -0.11678 76 80 0.22632 76 81 0.13217 77 80 -0.16243 77 81 0.46018 79 82 -0.18400 79 83 0.32671 PT13513.300S 2023-02-17T23:17:50.000 -19.17621 -19.17599 -19.17005 -19.16795 -14.57058 -14.56575 -14.35806 -10.28315 -10.25778 -10.25677 -10.23360 -10.22418 -10.21667 -10.21422 -10.21172 -10.18649 -10.17702 -10.17685 -10.17629 -10.17351 -10.17067 -1.25453 -1.24526 -1.08004 -1.07017 -0.98420 -0.91067 -0.85351 -0.85183 -0.81492 -0.78444 -0.75155 -0.72741 -0.72269 -0.70589 -0.69900 -0.65697 -0.64945 -0.63117 -0.59933 -0.58815 -0.57532 -0.56143 -0.55517 -0.54883 -0.54245 -0.53959 -0.52556 -0.51541 -0.50401 -0.47766 -0.46892 -0.46218 -0.45655 -0.44569 -0.44146 -0.43502 -0.42578 -0.41814 -0.41112 -0.40105 -0.39681 -0.38633 -0.38585 -0.36731 -0.36532 -0.36390 -0.35779 -0.35399 -0.34884 -0.33761 -0.33522 -0.33393 -0.32971 -0.32692 -0.31860 -0.31120 -0.29544 -0.24066 -0.11457 -0.10228 -0.03176 -0.02731 -0.01026 0.00068 0.01135 0.01339 0.01763 0.02376 0.02499 0.03144 0.03922 0.04050 0.04774 0.04939 0.05025 0.05459 0.05883 0.06186 0.06685 0.06885 0.07065 0.07568 0.08664 0.08829 0.09129 0.09385 0.09927 0.10109 0.10680 0.10897 0.11015 0.11291 0.11758 0.12220 0.12300 0.13148 0.13282 0.13469 0.13598 0.14004 0.14256 0.14865 0.15314 0.15567 0.16079 0.16711 0.17085 0.17320 0.17506 0.17717 0.18074 0.18463 0.18680 0.18779 0.18891 0.19186 0.19750 0.19895 0.20213 0.20676 0.21017 0.21091 0.21177 0.21809 0.22216 0.22433 0.22717 0.22824 0.23220 0.23299 0.23581 0.24032 0.24426 0.24445 0.24656 0.24952 0.25131 0.25501 0.25621 0.26214 0.26284 0.26720 0.26968 0.27552 0.27819 0.28132 0.28877 0.29145 0.29419 0.29881 0.30246 0.30850 0.30997 0.31352 0.31848 0.32383 0.32734 0.32923 0.33340 0.33570 0.34494 0.34729 0.34978 0.35478 0.35966 0.36887 0.37247 0.37856 0.38141 0.38582 0.39479 0.39819 0.40306 0.40939 0.41698 0.41767 0.42277 0.43253 0.44132 0.44420 0.44988 0.46374 0.46850 0.47268 0.47622 0.48761 0.49836 0.50675 0.50951 0.51676 0.52122 0.52526 0.52923 0.53574 0.54344 0.55133 0.55706 0.56626 0.56781 0.57287 0.57383 0.57986 0.58339 0.59668 0.61248 0.62285 0.62600 0.63079 0.63231 0.63892 0.64433 0.64914 0.65205 0.65242 0.66195 0.66565 0.67048 0.67441 0.67820 0.68366 0.69089 0.69413 0.70084 0.70658 0.70924 0.71390 0.71912 0.72555 0.72737 0.73199 0.73932 0.74533 0.75377 0.75539 0.75842 0.77009 0.77708 0.78126 0.80073 0.81134 0.82045 0.82222 0.83389 0.84254 0.85947 0.86553 0.87744 0.89293 0.90001 0.90794 0.91709 0.92696 0.93920 0.94204 0.94721 0.95564 0.96159 0.96658 0.97453 0.99512 1.00627 1.01121 1.02164 1.02215 1.04435 1.04731 1.05712 1.06873 1.08765 1.09729 1.10348 1.11049 1.11675 1.12481 1.12551 1.14241 1.16159 1.16598 1.17222 1.18778 1.19364 1.20306 1.21511 1.22137 1.22224 1.24109 1.25016 1.25145 1.25638 1.26664 1.28512 1.29579 1.31470 1.31536 1.34198 1.35825 1.38156 1.38676 1.39994 1.41164 1.42497 1.43535 1.44239 1.44972 1.45722 1.46382 1.46578 1.48095 1.48323 1.49383 1.49714 1.50967 1.51792 1.52251 1.53817 1.53921 1.54895 1.55334 1.55467 1.55936 1.56839 1.58231 1.59810 1.60404 1.60683 1.61440 1.62137 1.62993 1.63304 1.63645 1.63947 1.64516 1.65623 1.66538 1.66871 1.67166 1.68217 1.68942 1.69804 1.70396 1.71139 1.72253 1.72893 1.73525 1.73782 1.75246 1.75493 1.76108 1.76787 1.77585 1.78341 1.79972 1.80308 1.81088 1.81950 1.82999 1.84600 1.85619 1.87306 1.89382 1.90482 1.91147 1.91408 1.92135 1.93174 1.94342 1.95733 1.96650 1.98029 1.98410 2.00343 2.01192 2.03563 2.05258 2.06323 2.07279 2.09232 2.09855 2.11330 2.13247 2.14222 2.14926 2.15273 2.17731 2.18572 2.19378 2.19568 2.20280 2.22905 2.23705 2.24340 2.24788 2.25541 2.27566 2.28452 2.29961 2.32833 2.33221 2.34540 2.35796 2.37670 2.39924 2.41275 2.43177 2.44210 2.45037 2.46600 2.46969 2.48389 2.48692 2.50000 2.50807 2.51184 2.51668 2.52224 2.52635 2.53020 2.53527 2.54348 2.55107 2.55893 2.56729 2.57556 2.58462 2.59381 2.59943 2.61420 2.61810 2.64062 2.64507 2.65271 2.67082 2.68410 2.69461 2.70594 2.71298 2.72069 2.73686 2.74177 2.74580 2.74979 2.75596 2.76950 2.78135 2.79146 2.79567 2.79958 2.82435 2.83168 2.83280 2.84850 2.85617 2.86126 2.86532 2.88498 2.89684 2.90310 2.91319 2.92231 2.92722 2.93192 2.95845 2.98530 2.99790 3.00531 3.04471 3.04953 3.05185 3.08445 3.10769 3.12759 3.13743 3.14896 3.15596 3.18090 3.19999 3.22666 3.23992 3.26038 3.26937 3.28920 3.30839 3.33543 3.34680 3.36265 3.37606 3.40893 3.43632 3.45685 3.54322 3.55898 3.59085 3.60418 3.63848 3.69752 3.74340 3.74963 3.75534 3.76980 3.77070 3.77622 3.78477 3.80479 3.80645 3.80788 3.81929 3.82726 3.82823 3.83548 3.84385 3.84711 3.86487 3.94420 4.02375 4.04930 4.09048 4.14089 4.21774 4.25541 4.26286 4.34477 4.40026 4.52138 4.54134 4.68691 4.73207 4.80633 4.83655 5.00458 5.03254 5.06311 5.08236 5.09581 5.12461 5.14659 5.19930 5.23923 5.69685 5.74469 6.24460 6.24958 23.56276 23.79920 23.81187 23.85426 23.88295 23.91894 23.95495 23.95636 23.97041 23.97623 23.98264 23.98678 24.06420 24.14718 35.37895 35.40668 35.66450 49.88560 49.89502 49.98192 49.99701 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 O O O O N N N 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 0.002318 0.112474 -0.050207 0.061697 0.002177 -0.266000 -0.400253 0.552045 0.724753 -0.537007 -0.551965 -0.535446 -0.121981 0.015662 -0.409499 -0.524317 -0.227642 0.043900 -0.307495 -0.462226 -0.492902 0.180816 0.148086 0.147166 0.139983 0.144421 0.146818 0.147754 0.155611 0.147280 0.148919 0.175240 0.153819 0.326335 0.152926 0.157912 0.176110 0.144930 0.143027 0.140336 0.153633 0.140794 -0.00000 1.6722 -0.8650 1.7904 2.5981 -109.9931 -154.4602 -129.6807 -3.2614 -4.6453 0.9277 21.3849 -23.0822 1.6973 -3.2614 -4.6453 0.9277 -14.5925 -25.4967 -4.1812 17.0287 -3.7147 11.5922 -5.8379 8.1360 9.3930 1.7397 -5340.0807 -2755.0010 -892.8559 12.8549 2.3554 -26.5407 33.3503 -7.8355 -9.0300 -1342.8030 -1089.0457 -547.0867 -14.6081 -24.1564 0.5218 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-02-17T00:00:00.000 0 Electronic spectrum butralin CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1011.4402358 RMSD=5.335e-09 PG=C01 [X(C14H21N3O4)] 0 -0.3860215048 3.5229988082 0.8133217243 0 1.2889592966 -2.661194835 1.1619440181 0 1.4849484864 2.6263202405 1.4249261852 0 0.4439114542 -3.211536375 -0.7603341974 0 2.0266668006 0.143254979 0.7148278857 0 0.3396922112 2.5445728115 0.9526368546 0 0.6462530206 -2.4140860953 0.149325677 0 -3.5925412856 -0.0372174204 -0.7106252598 0 -2.1199969128 0.0380238849 -0.2873592478 0 -4.3322901715 -1.0565506791 0.185374459 0 -3.6718266687 -0.493433017 -2.1853190605 0 -4.2950124564 1.325172831 -0.5828967023 0 3.1039582397 -0.6169866052 0.0547827878 0 0.7005235862 0.0936795169 0.4620931444 0 -1.5130038468 1.189574431 0.185979589 0 -1.3109791896 -1.1047220372 -0.3432790416 0 -0.161182234 1.2359653051 0.5476374301 0 0.0127447933 -1.0867223294 0.0493622401 0 3.8175903877 0.2943840937 -0.9616954907 0 4.0636967571 -1.1713469078 1.1075666008 0 2.9045292726 0.8053812261 -2.0781769434 0 2.6642947755 -1.4422489543 -0.5033958519 0 -4.2857394882 -0.7572618074 1.2358343394 0 -5.3846800457 -1.1202912205 -0.1057731907 0 -3.9052467373 -2.0589664078 0.101262157 0 -3.2194157933 -1.4772196558 -2.3331326436 0 -4.716104637 -0.5578830872 -2.5041629075 0 -3.157550664 0.2152459914 -2.8399659976 0 -5.3353244402 1.230942575 -0.9036855355 0 -4.3007265861 1.6848462478 0.449695389 0 -3.8233825851 2.0858512191 -1.2110671428 0 -2.0630242431 2.1130826672 0.2789956675 0 -1.7166520855 -2.0564408825 -0.6602599955 0 2.3192553597 1.037049839 1.0956348137 0 4.6476015457 -0.2770127114 -1.3910442734 0 4.2678291071 1.1386820549 -0.4256981796 0 3.5344899443 -1.8215753193 1.8032911776 0 4.863220346 -1.7427789149 0.6296610238 0 4.5228509955 -0.3531071223 1.6711225178 0 2.10331362 1.4357713002 -1.6843421989 0 3.4669287099 1.4024182988 -2.7998209249 0 2.4413619791 -0.0253530307 -2.6198395693 Gaussian 16 17-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H21N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 274.16749999999985 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;1;2;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.386,3.523,.8133;1.289,-2.6612,1.1619;1.4849,2.6263,1.4249;.4439,-3.2115,-.7603;2.0267,.1433,.7148;.3397,2.5446,.9526;.6463,-2.4141,.1493;-3.5925,-.0372,-.7106;-2.12,.038,-.2874;-4.3323,-1.0566,.1854;-3.6718,-.4934,-2.1853;-4.295,1.3252,-.5829;3.104,-.617,.0548;.7005,.0937,.4621;-1.513,1.1896,.186;-1.311,-1.1047,-.3433;-.1612,1.236,.5476;.0127,-1.0867,.0494;3.8176,.2944,-.9617;4.0637,-1.1713,1.1076;2.9045,.8054,-2.0782;2.6643,-1.4422,-.5034;-4.2857,-.7573,1.2358;-5.3847,-1.1203,-.1058;-3.9052,-2.059,.1013;-3.2194,-1.4772,-2.3331;-4.7161,-.5579,-2.5042;-3.1576,.2152,-2.84;-5.3353,1.2309,-.9037;-4.3007,1.6848,.4497;-3.8234,2.0859,-1.2111;-2.063,2.1131,.279;-1.7167,-2.0564,-.6603;2.3193,1.0371,1.0956;4.6476,-.277,-1.391;4.2678,1.1387,-.4257;3.5345,-1.8216,1.8033;4.8632,-1.7428,.6297;4.5229,-.3531,1.6711;2.1033,1.4358,-1.6843;3.4669,1.4024,-2.7998;2.4414,-.0254,-2.6198; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/butralin/gaussian/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point butralin CONF4 gas 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1134 A 1008 A 1008 1449 1134 79 79 1813.0415243944 42 42 42 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 -0.0490196742 0.000000 6.416490 0.000000 2.163012 5.297678 0.000000 6.965569 2.170745 6.319786 0.000000 4.153725 2.934121 2.638809 3.991972 0.000000 1.226127 5.295747 1.241512 6.006490 2.944276 0.000000 6.062628 1.224553 5.266523 1.226520 2.960630 5.032652 0.000000 5.027855 5.849857 6.118490 5.135341 5.799999 4.989443 4.935220 0.000000 4.045148 4.583366 4.756767 4.166170 4.267350 3.724305 3.722321 1.534015 0.000000 6.077798 5.926805 6.995734 5.324512 6.492780 5.948462 5.160435 1.545666 2.513128 0.000000 5.993337 6.364963 7.025600 5.134001 6.425656 5.930306 5.271175 1.545685 2.508560 2.524579 0.000000 4.696815 7.079289 6.255580 6.562821 6.560842 5.032424 6.239736 1.538144 2.544560 2.502846 2.502688 0.000000 5.467615 2.949375 3.875245 3.804202 1.474511 4.294504 3.046116 6.764990 5.275965 7.450373 7.137547 7.676157 0.000000 3.614439 2.902651 2.820751 3.533360 1.350921 2.525413 2.527777 4.452281 2.918923 5.169992 5.144992 5.250139 2.539182 0.000000 2.666180 4.861268 3.547809 4.908646 3.728771 2.419972 4.201203 2.575538 1.385121 3.604643 3.621614 2.889486 4.959558 2.485343 0.000000 4.858917 3.383487 4.986425 2.773489 3.717111 4.209687 2.405795 2.545591 1.401251 3.067591 3.056205 3.855679 4.459598 2.476072 2.363202 0.000000 2.313366 4.203349 2.326471 4.675168 2.451255 1.458545 3.759452 3.870200 2.443202 4.773364 4.773311 4.286562 3.786486 1.433413 1.400132 2.755827 0.000000 4.689582 2.312039 4.224482 2.314378 2.451850 3.756209 1.474184 3.831074 2.434548 4.347268 4.349926 4.977325 3.126705 1.427142 2.743738 1.380846 2.381891 0.000000 5.589722 4.431621 4.071254 4.869675 2.457840 4.563309 4.315966 7.421795 5.981253 8.340345 7.629501 8.186595 1.540485 3.432719 5.525736 5.351837 4.358359 4.172115 0.000000 6.474832 3.149884 4.601406 4.555686 2.455995 5.263105 3.760525 7.950475 6.453407 8.447261 8.434512 8.885848 1.528649 3.650734 6.125591 5.567453 4.894719 4.187740 2.547701 0.000000 5.154991 5.012544 4.195564 4.891521 3.001654 4.334629 4.519574 6.692690 5.389038 7.807817 6.704242 7.371530 2.571462 3.437606 4.978816 4.942558 4.059420 4.058189 1.530140 3.924294 0.000000 5.974266 2.480067 4.654303 2.850701 2.098681 4.839272 2.333025 6.416000 5.012716 7.040978 6.623862 7.489786 1.089002 2.673508 4.985134 3.992789 4.032471 2.731787 2.134484 2.151026 2.754903 0.000000 5.805769 5.891323 6.692176 5.690145 6.397566 5.690073 5.315084 2.188080 2.764605 1.093255 3.485798 2.764851 7.484797 5.117186 3.546890 3.385783 4.632337 4.471379 8.461622 8.360682 8.069975 7.197021 0.000000 6.884146 6.965555 7.973201 6.226896 7.562936 6.878946 6.173422 2.179600 3.468836 1.093780 2.766104 2.719433 8.505062 6.231043 4.517795 4.080648 5.767479 5.399758 9.349636 9.526102 8.735536 8.065219 1.771827 0.000000 6.637041 5.335494 7.263484 4.581042 6.357188 6.319566 4.565585 2.201003 2.781279 1.092830 2.780977 3.474534 7.156146 5.096784 4.035223 2.799718 5.007379 4.037154 8.143117 8.081125 7.702434 6.626072 1.768181 1.764284 0.000000 6.552136 5.826045 7.286500 4.347587 6.279919 6.295899 4.688679 2.201218 2.773062 2.785378 1.092868 3.474714 6.813751 5.064280 4.045931 2.782158 5.001300 4.034307 7.385044 8.060750 6.540487 6.161754 3.793799 3.126803 2.595202 0.000000 6.812409 7.343368 8.001872 6.058761 7.504563 6.865550 6.264293 2.179510 3.465415 2.762172 1.093769 2.722955 8.228310 6.209917 4.533247 4.069807 5.768769 5.400202 8.713754 9.513456 7.753323 7.697757 3.769953 2.552561 3.114319 1.764797 0.000000 5.654124 6.637819 6.749473 5.388714 6.286323 5.660416 5.506194 2.187932 2.761110 3.485709 1.093283 2.760456 6.948286 5.079676 3.579134 3.374254 4.636372 4.482646 7.224040 8.345781 6.138192 6.488508 4.339439 3.770885 3.792349 1.767809 1.771887 0.000000 5.718150 7.955922 7.340683 7.290798 7.615876 6.113704 7.083384 2.163977 3.484429 2.724840 2.717219 1.092719 8.692238 6.292073 3.974823 4.686655 5.373836 5.906074 9.200889 9.907458 8.334010 8.443938 3.103567 2.483425 3.725392 3.722168 2.478882 3.086020 0.000000 4.340040 7.116176 5.942347 6.924617 6.517876 4.746111 6.431491 2.193940 2.830345 2.754291 3.476164 1.093455 7.764261 5.248282 2.843631 4.165224 4.164963 5.142752 8.356583 8.863081 7.686307 7.694065 2.565566 3.058152 3.780733 4.348796 3.731977 3.780006 1.762969 0.000000 4.240164 7.368967 5.951382 6.817278 6.458005 4.714152 6.486736 2.193433 2.819283 3.476165 2.761312 1.093464 7.542928 5.218615 2.844803 4.152708 4.150549 5.135151 7.852134 8.842591 6.903353 7.418777 3.779470 3.733453 4.348382 3.784083 3.075448 2.568230 1.763894 1.773921 0.000000 2.255151 5.899925 3.763599 5.976328 4.560235 2.532395 5.277524 2.818255 2.151714 3.899347 3.931287 2.519014 5.848184 3.427639 1.078908 3.362598 2.111518 3.821034 6.279220 7.000766 5.651808 5.966579 3.754315 4.651468 4.564139 4.588107 4.681759 3.811521 3.589548 2.284696 2.306489 0.000000 5.922176 3.566491 6.043716 2.451998 4.554335 5.291438 2.523224 2.756585 2.165300 2.925139 2.931127 4.253145 5.081496 3.424242 3.360686 1.082043 3.836462 2.105880 6.020389 6.109094 5.617458 4.426571 3.447209 3.825998 2.317298 2.322132 3.826535 3.462350 4.894991 4.680456 4.679774 4.288018 0.000000 3.684856 3.839651 1.824906 5.001202 1.014638 2.492337 3.950288 6.274230 4.755806 7.032410 7.000007 6.830009 2.105936 1.977780 3.941693 4.453792 2.548027 3.305312 2.651258 2.814291 3.235629 2.970332 6.845814 8.090001 7.022715 6.982469 8.062174 6.794094 7.913752 6.682892 6.644762 4.585752 5.379721 0.000000 6.681069 4.845880 5.134336 5.165291 3.388307 5.657939 4.790680 8.271664 6.864238 9.150477 8.360060 9.120880 2.142156 4.376180 6.526174 6.106357 5.401110 4.920599 1.095332 2.717321 2.163800 2.465604 9.323932 10.149370 8.863044 8.013613 9.433818 7.953747 10.107930 9.343971 8.796197 7.316699 6.648619 3.651237 0.000000 5.373868 5.082651 3.658183 5.801614 2.704530 4.393927 5.105745 7.952946 6.483433 8.896882 8.294468 8.566315 2.160516 3.821763 5.813327 6.013548 4.535746 4.825334 1.096744 2.780073 2.168032 3.039501 8.917333 9.918480 8.792145 8.157211 9.376002 7.862423 9.615484 8.630455 8.184231 6.444048 6.788066 2.474212 1.755082 0.000000 6.701860 2.481672 4.911981 4.249217 2.705336 5.476641 3.380619 7.765197 6.308895 8.067784 8.342900 8.769095 2.166489 3.674014 6.095893 5.347917 4.958146 4.002370 3.493219 1.089445 4.729011 2.494380 7.912696 9.148110 7.635636 7.927410 9.392731 8.395945 9.763155 8.690100 8.859606 7.009791 5.805061 3.185798 3.718665 3.777473 0.000000 7.437519 3.728559 5.579802 4.860003 3.407406 6.240834 4.296998 8.729560 7.264813 9.231777 9.073699 9.734262 2.166309 4.552879 7.032196 6.282871 5.841598 4.928922 2.788510 1.092779 4.202616 2.491869 9.221830 10.293096 8.790062 8.612646 10.148315 8.955721 10.733335 9.785649 9.669734 7.934954 6.712451 3.796885 2.505636 3.125874 1.774582 0.000000 6.313244 4.005570 4.262212 5.542594 2.718788 5.139221 4.646667 8.463575 6.936574 9.006431 9.057846 9.254833 2.166897 4.033802 6.404456 6.217420 5.072232 4.848645 2.801494 1.094502 4.244798 3.060881 8.828595 10.094806 8.741124 8.788651 10.140673 8.925330 10.311279 9.137870 9.160521 7.168951 6.875179 2.668250 3.065651 2.585948 1.775028 1.769656 0.000000 4.097760 5.054666 3.386345 5.020446 2.726259 3.360574 4.506303 5.963270 4.662790 7.150140 6.109423 6.493381 2.870481 2.894169 4.078783 4.462057 3.185843 3.706640 2.182597 4.293591 1.092906 3.161065 7.359132 8.068171 7.176655 6.102286 7.152009 5.522847 7.482293 6.754842 5.980997 4.655300 5.276024 2.816715 3.081080 2.521423 4.982184 4.803632 4.507038 0.000000 5.691826 6.078823 4.824383 5.881047 4.001575 5.016479 5.587431 7.501560 6.275968 8.705500 7.411727 8.072698 3.515467 4.472793 5.810339 5.928639 4.939268 5.122993 2.174720 4.716787 1.092482 3.742983 9.003033 9.590252 8.645602 7.295020 8.419752 6.730135 9.005798 8.424701 7.492654 6.369029 6.588698 4.077404 2.489805 2.519416 5.620262 4.858317 4.917944 1.762059 0.000000 5.689595 4.751587 4.930135 4.195156 3.364581 4.876897 4.073909 6.328762 5.123522 7.403712 6.146461 7.166017 2.818274 3.541609 4.998568 4.519716 4.289181 3.761559 2.178458 4.223604 1.094551 2.556683 7.788184 8.292548 7.198571 5.851027 7.178182 5.608401 8.062277 7.602801 6.759353 5.767638 5.025371 3.866311 2.537866 3.083053 4.897492 4.401614 4.780416 1.767574 1.767120 0.000000 C14H21N3O4 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 0 274.16749999999985 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;1;2;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4964,3.5964,-.3623;-1.5867,-2.3803,-1.4165;-1.4827,2.8884,-.8727;-.5698,-3.2561,.2896;-2.0953,.3524,-.4768;-.2995,2.6842,-.557;-.8218,-2.3203,-.4621;3.6252,-.2947,.229;2.1223,-.0899,-.0007;4.1966,-1.1963,-.8888;3.8388,-.9748,1.6004;4.3922,1.0386,.2208;-3.1379,-.4514,.1873;-.7549,.2056,-.3935;1.5392,1.1465,-.2238;1.2552,-1.1905,-.018;.1611,1.308,-.4115;-.1001,-1.0536,-.2437;-3.6768,.324,1.4044;-4.2407,-.7944,-.8142;-2.6159,.6165,2.4675;-2.6911,-1.3713,.5616;4.0527,-.7376,-1.8707;5.2688,-1.3508,-.7373;3.7203,-2.1798,-.9032;3.3454,-1.9485,1.6544;4.9059,-1.1339,1.78;3.445,-.3528,2.4087;5.4538,.85,.3983;4.3059,1.5518,-.7409;4.041,1.7141,1.0056;2.1316,2.048,-.2444;1.6338,-2.1967,.1049;-2.3723,1.3062,-.6844;-4.488,-.269,1.8404;-4.1304,1.2598,1.0559;-3.8331,-1.3531,-1.656;-5.0163,-1.3962,-.3341;-4.7079,.1203,-1.1925;-1.8257,1.2635,2.0785;-3.0569,1.1202,3.3308;-2.148,-.3073,2.822; 0.4193886 0.2306639 0.1758705 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= 1008 RedAO= T EigKep= 1.44D-06 NBF= 1008 NBsUse= 1002 1.00D-06 EigRej= 5.62D-07 NBFU= 1002 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= 1123 1123 1123 1123 1123 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1011.44567405791 -1011.50771808732 -0.062044029415 -1011.50717667172 0.000541415606 -1011.50819927720 -0.001022605485 -1011.50822163221 -0.000022355011 -1011.50822481549 -0.000003183276 -1011.50822721213 -0.000002396644 -1011.50822739796 -0.000000185832 -1011.50822744471 -0.000000046747 -1011.50822744623 -0.000000001522 -1011.50822744666 -0.000000000427 -1011.50822744668 -0.000000000024 -1011.50822745 12 1.007023176404e+03 -5.984368360978e+03 2.152844452407e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322029276 LenY= 11320742186 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. PT14320.800S 2023-02-17T23:47:43.000 -19.17443 -19.17422 -19.16865 -19.16641 -14.56757 -14.56295 -14.35524 -10.27946 -10.25444 -10.25330 -10.23098 -10.22105 -10.21351 -10.21211 -10.20885 -10.18463 -10.17506 -10.17492 -10.17412 -10.17172 -10.16897 -1.24805 -1.23893 -1.07431 -1.06451 -0.98011 -0.90690 -0.85062 -0.84784 -0.81265 -0.78133 -0.74982 -0.72444 -0.71960 -0.70466 -0.69697 -0.65524 -0.64665 -0.62894 -0.59710 -0.58607 -0.57239 -0.55810 -0.55222 -0.54577 -0.53995 -0.53714 -0.52349 -0.51285 -0.50168 -0.47558 -0.46713 -0.46085 -0.45473 -0.44427 -0.43975 -0.43347 -0.42424 -0.41538 -0.40983 -0.39982 -0.39550 -0.38538 -0.38479 -0.36619 -0.36424 -0.36211 -0.35662 -0.35289 -0.34739 -0.33626 -0.33407 -0.33226 -0.32796 -0.32562 -0.31694 -0.30985 -0.29380 -0.23893 -0.11223 -0.09951 -0.03006 -0.02512 -0.01086 -0.00009 0.01054 0.01256 0.01665 0.02292 0.02395 0.03075 0.03810 0.03980 0.04648 0.04774 0.04924 0.05350 0.05754 0.06123 0.06595 0.06778 0.06913 0.07461 0.08530 0.08705 0.08982 0.09306 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0.52954 0.53639 0.54109 0.54490 0.55028 0.55355 0.56324 0.56525 0.57225 0.57324 0.57584 0.57807 0.58329 0.58459 0.58936 0.59574 0.59823 0.60036 0.60710 0.61161 0.61305 0.61614 0.61702 0.62262 0.62410 0.62942 0.63306 0.64102 0.64363 0.64815 0.65278 0.65735 0.66209 0.66612 0.67376 0.67712 0.67787 0.68639 0.69204 0.69693 0.70078 0.70172 0.70537 0.70772 0.71444 0.71946 0.72622 0.72833 0.73552 0.73601 0.74645 0.74847 0.75078 0.75539 0.76072 0.77144 0.77393 0.78061 0.78086 0.78824 0.79458 0.79528 0.80506 0.81213 0.81450 0.81672 0.82508 0.83184 0.83529 0.84828 0.85198 0.85459 0.85997 0.86189 0.86803 0.87195 0.87990 0.88677 0.89434 0.89621 0.90240 0.91293 0.91801 0.92625 0.93367 0.94022 0.94884 0.95752 0.96128 0.96477 0.96748 0.98062 0.98339 0.98595 0.99594 1.00063 1.00522 1.01230 1.01736 1.02537 1.03199 1.03649 1.04471 1.04855 1.05329 1.06077 1.06237 1.06435 1.06999 1.07970 1.08183 1.08523 1.08854 1.09068 1.09636 1.09827 1.10274 1.11751 1.11801 1.12011 1.12760 1.13137 1.13590 1.13706 1.14894 1.15272 1.16158 1.16348 1.16471 1.17080 1.17605 1.17779 1.18336 1.18431 1.18883 1.19563 1.19917 1.20376 1.20863 1.21387 1.21777 1.22386 1.22561 1.23098 1.23471 1.23865 1.24262 1.24991 1.25064 1.25784 1.26386 1.27358 1.27629 1.28401 1.28647 1.29276 1.30068 1.30557 1.31156 1.31585 1.31792 1.32187 1.33120 1.33941 1.34258 1.34830 1.35175 1.35291 1.36021 1.36510 1.36848 1.37261 1.38596 1.38988 1.40042 1.40242 1.40805 1.41306 1.41691 1.41856 1.42318 1.42805 1.43106 1.43688 1.44004 1.44734 1.45354 1.45875 1.46315 1.46881 1.47504 1.47675 1.48735 1.48998 1.49537 1.49887 1.50441 1.50682 1.51173 1.51717 1.52335 1.52992 1.53267 1.53805 1.54481 1.54762 1.55275 1.55903 1.56023 1.56541 1.57859 1.58128 1.59168 1.60358 1.60641 1.61262 1.61432 1.62408 1.63046 1.63356 1.64439 1.65516 1.65839 1.67330 1.67873 1.69052 1.69861 1.70854 1.70946 1.71203 1.72524 1.73491 1.74302 1.76011 1.76560 1.77092 1.78119 1.79091 1.80544 1.80560 1.81377 1.82736 1.83652 1.84568 1.84674 1.85817 1.86882 1.87585 1.88267 1.89788 1.90629 1.91314 1.91677 1.92096 1.93718 1.94154 1.95411 1.97004 1.97248 1.97976 1.98754 2.00739 2.01085 2.03044 2.04829 2.05567 2.06686 2.07480 2.08459 2.08642 2.09678 2.10042 2.11659 2.11913 2.12565 2.13615 2.14552 2.15026 2.15888 2.17342 2.17512 2.18316 2.18876 2.19367 2.20429 2.21527 2.21925 2.23720 2.25295 2.26077 2.26690 2.27858 2.30689 2.32425 2.33327 2.34358 2.34735 2.35795 2.36702 2.37620 2.38505 2.38991 2.40126 2.41191 2.43221 2.45033 2.45922 2.48566 2.49152 2.50684 2.51986 2.53158 2.53558 2.55137 2.57507 2.59347 2.60460 2.62418 2.64137 2.65255 2.66218 2.66728 2.68351 2.70478 2.71868 2.73795 2.74965 2.75539 2.76629 2.77146 2.78512 2.79804 2.80706 2.81049 2.81991 2.84190 2.85395 2.85525 2.86386 2.86982 2.87712 2.88723 2.89066 2.89380 2.90770 2.91192 2.92224 2.93042 2.93250 2.94994 2.96017 2.96188 2.96971 2.97515 2.98042 2.99007 2.99461 3.00240 3.01187 3.01823 3.02477 3.03949 3.04783 3.05872 3.06429 3.07452 3.09102 3.09221 3.10651 3.11461 3.12728 3.13686 3.14882 3.15086 3.15836 3.16825 3.17196 3.17393 3.17748 3.18311 3.18928 3.20046 3.21369 3.21469 3.22714 3.23107 3.23540 3.24233 3.25239 3.25731 3.26592 3.26788 3.27280 3.27517 3.28673 3.29750 3.29913 3.30083 3.30830 3.31376 3.32657 3.33134 3.35006 3.35930 3.36761 3.37568 3.38031 3.38462 3.39351 3.40285 3.40858 3.41159 3.42163 3.43022 3.43316 3.44698 3.45093 3.46521 3.46741 3.49093 3.49528 3.50742 3.51403 3.52449 3.53190 3.54092 3.55273 3.55659 3.56340 3.56751 3.57873 3.58930 3.59048 3.59612 3.60549 3.62188 3.63435 3.64258 3.65693 3.67337 3.68620 3.69157 3.69466 3.69831 3.70816 3.72171 3.73688 3.74455 3.76169 3.78025 3.78347 3.79903 3.80190 3.82048 3.82480 3.84131 3.84919 3.85593 3.87784 3.88597 3.88856 3.89987 3.90594 3.90953 3.92320 3.92941 3.93595 3.94505 3.94979 3.95364 3.96864 3.98279 3.98722 3.99614 4.00732 4.01736 4.03605 4.05079 4.05805 4.06893 4.07927 4.08038 4.09490 4.10719 4.11916 4.12557 4.14523 4.15992 4.17105 4.20070 4.21052 4.22225 4.23845 4.24547 4.25572 4.26393 4.27927 4.29990 4.30245 4.31311 4.32699 4.32973 4.33798 4.34080 4.34675 4.35000 4.35373 4.35710 4.36278 4.37132 4.38899 4.39198 4.39395 4.40237 4.40871 4.41150 4.42319 4.42977 4.44186 4.45244 4.46376 4.47797 4.48032 4.48335 4.49371 4.50657 4.52155 4.52916 4.53982 4.55085 4.55545 4.55688 4.56895 4.57659 4.58515 4.58926 4.59994 4.60632 4.61580 4.62215 4.63181 4.63889 4.64649 4.66145 4.68604 4.69042 4.70386 4.71439 4.71874 4.73174 4.74731 4.75277 4.76187 4.77700 4.78058 4.80226 4.81003 4.81521 4.82343 4.84148 4.85887 4.89288 4.90367 4.92226 4.92780 4.95136 4.97529 4.98846 5.00261 5.02142 5.03137 5.04097 5.04920 5.05451 5.06843 5.07770 5.09392 5.09966 5.11136 5.12733 5.14980 5.16658 5.18269 5.22116 5.25753 5.30670 5.32354 5.33420 5.35249 5.39364 5.41172 5.41779 5.44296 5.45588 5.46792 5.47668 5.48336 5.49639 5.51805 5.54661 5.55429 5.57039 5.62008 5.62503 5.63309 5.65520 5.66480 5.69118 5.70322 5.73207 5.75420 5.78001 5.78143 5.79811 5.80610 5.80816 5.81008 5.82398 5.83464 5.83769 5.84115 5.84800 5.86052 5.87640 5.88814 5.92754 5.93750 6.06037 6.17645 6.23916 6.25863 6.27956 6.34092 6.35968 6.41488 6.44381 6.48455 6.54557 7.00590 7.03906 7.11091 7.13218 7.14566 7.15883 7.16656 7.18094 7.19829 7.21453 7.22325 7.24891 7.24945 7.27018 7.27758 7.29687 7.30031 7.30789 7.34139 7.34489 7.36455 7.38349 7.40268 7.44021 7.47169 7.50125 7.50704 7.52187 7.55052 7.57413 7.59199 7.60892 7.61322 7.63536 7.65502 7.67034 7.69051 7.70662 7.73450 7.74424 7.77449 7.78521 7.79649 7.82257 7.85909 7.86988 7.87853 7.88136 7.94998 7.96554 7.99155 7.99725 8.01642 8.05595 8.06893 8.07884 8.10912 8.13166 8.13992 8.17607 8.24536 8.25134 8.27541 8.33019 8.35171 8.35967 8.36959 8.43683 8.47850 8.52954 8.62079 8.67684 8.72091 8.72967 8.91555 9.30852 10.32972 10.35340 10.38143 10.41635 10.45722 10.70643 10.75084 10.78302 10.88920 11.13982 11.19169 11.20576 11.27832 11.28011 11.46241 14.30775 14.32851 14.34118 14.35057 14.35875 14.36962 14.39911 14.41904 14.57706 14.59012 14.60944 14.61632 14.66448 14.68416 14.86029 14.87436 14.99450 15.00750 15.44477 15.45051 24.24359 24.26584 24.31562 24.35910 24.37281 24.42176 24.47538 24.50930 24.51342 24.86517 24.99306 25.24132 25.42016 25.72075 36.11205 36.14806 36.16824 50.33865 50.35460 50.51059 50.51443 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 O O O O N N N 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 -0.380659 -0.289641 -0.416381 -0.378670 -0.681295 -0.191573 -0.177960 -0.486553 1.498556 -0.424998 -0.416418 -0.436570 -0.119361 0.415492 -0.461102 -0.339699 0.376379 0.375902 -0.066388 -0.394217 -0.540259 0.218929 0.150074 0.151852 0.157195 0.159711 0.150568 0.149650 0.146865 0.163824 0.166801 0.182771 0.164335 0.320187 0.142663 0.162803 0.155167 0.152661 0.152341 0.180008 0.142794 0.164215 -0.00000 1.5792 -0.7913 1.7237 2.4680 -109.9827 -152.9998 -129.1195 -3.2749 -4.4117 0.8113 20.7179 -22.2991 1.5812 -3.2749 -4.4117 0.8113 -15.8573 -23.0238 -4.8937 15.7578 -2.9228 10.7285 -6.1234 7.7989 8.8509 1.8209 -5345.8330 -2721.3469 -891.5451 11.8365 2.9689 -25.5150 29.6328 -6.3802 -9.0207 -1338.0013 -1087.3339 -544.1121 -14.3452 -22.2019 0.8222 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-02-17T00:00:00.000 0 Single Point butralin CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1011.5082274 RMSD=8.344e-09 Dipole=-0.5496021,-0.1689507,-0.782451 Quadrupole=16.1334108,-16.253195,0.1197842,1.2528539,-1.3437434,-2.8622422 PG=C01 [X(C14H21N3O4)] 0 -0.3860215048 3.5229988082 0.8133217243 0 1.2889592966 -2.661194835 1.1619440181 0 1.4849484864 2.6263202405 1.4249261852 0 0.4439114542 -3.211536375 -0.7603341974 0 2.0266668006 0.143254979 0.7148278857 0 0.3396922112 2.5445728115 0.9526368546 0 0.6462530206 -2.4140860953 0.149325677 0 -3.5925412856 -0.0372174204 -0.7106252598 0 -2.1199969128 0.0380238849 -0.2873592478 0 -4.3322901715 -1.0565506791 0.185374459 0 -3.6718266687 -0.493433017 -2.1853190605 0 -4.2950124564 1.325172831 -0.5828967023 0 3.1039582397 -0.6169866052 0.0547827878 0 0.7005235862 0.0936795169 0.4620931444 0 -1.5130038468 1.189574431 0.185979589 0 -1.3109791896 -1.1047220372 -0.3432790416 0 -0.161182234 1.2359653051 0.5476374301 0 0.0127447933 -1.0867223294 0.0493622401 0 3.8175903877 0.2943840937 -0.9616954907 0 4.0636967571 -1.1713469078 1.1075666008 0 2.9045292726 0.8053812261 -2.0781769434 0 2.6642947755 -1.4422489543 -0.5033958519 0 -4.2857394882 -0.7572618074 1.2358343394 0 -5.3846800457 -1.1202912205 -0.1057731907 0 -3.9052467373 -2.0589664078 0.101262157 0 -3.2194157933 -1.4772196558 -2.3331326436 0 -4.716104637 -0.5578830872 -2.5041629075 0 -3.157550664 0.2152459914 -2.8399659976 0 -5.3353244402 1.230942575 -0.9036855355 0 -4.3007265861 1.6848462478 0.449695389 0 -3.8233825851 2.0858512191 -1.2110671428 0 -2.0630242431 2.1130826672 0.2789956675 0 -1.7166520855 -2.0564408825 -0.6602599955 0 2.3192553597 1.037049839 1.0956348137 0 4.6476015457 -0.2770127114 -1.3910442734 0 4.2678291071 1.1386820549 -0.4256981796 0 3.5344899443 -1.8215753193 1.8032911776 0 4.863220346 -1.7427789149 0.6296610238 0 4.5228509955 -0.3531071223 1.6711225178 0 2.10331362 1.4357713002 -1.6843421989 0 3.4669287099 1.4024182988 -2.7998209249 0 2.4413619791 -0.0253530307 -2.6198395693