Gaussian 16 GINC-GARGANTILLA APULGAR Optimization butralin CONF6 water 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 scrf=(smd,Solvent=Water) 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:-.2939,3.5288,.0147;1.1853,-2.3794,1.7815;1.4509,2.7765,.9682;.4261,-3.3248,.024;2.0201,.1888,.752;.3714,2.605,.4285;.6033,-2.3519,.7216;-3.5556,-.1126,-.7126;-2.0863,-.0559,-.3154;-3.7675,.6936,-1.9986;-4.4011,.4908,.4146;-4.0217,-1.5459,-.9577;3.0725,-.6405,.1534;.7034,.1254,.4727;-1.4683,1.1597,-.0891;-1.3077,-1.1869,-.1096;-.1327,1.2658,.2823;.0065,-1.0953,.3085;3.7397,.1247,-.991;4.093,-1.0343,1.2077;2.7932,.5205,-2.1124;2.6323,-1.5364,-.2843;-3.1782,.2879,-2.8228;-4.8182,.663,-2.2928;-3.4948,1.743,-1.8775;-4.2623,-.0557,1.3489;-4.1502,1.5368,.5977;-5.461,.4482,.1562;-5.0692,-1.5404,-1.2618;-3.4542,-2.032,-1.7537;-3.9483,-2.1646,-.0615;-2.0394,2.0703,-.2032;-1.7426,-2.1711,-.2148;2.3443,1.1258,.9461;4.5319,-.5145,-1.3889;4.2361,1.0123,-.5863;3.6486,-1.6138,2.0148;4.8842,-1.6353,.7597;4.5569,-.1476,1.6439;2.0672,1.2701,-1.7958;3.3475,.9479,-2.9486;2.2399,-.341,-2.4914; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4778939/Gau-5382.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4778939/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/butralin/gaussian/water/CONF6 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization butralin CONF6 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1.2113 1.2095 1.219 1.2102 1.4675 1.3475 1.0102 1.4384 1.4511 1.5231 1.5325 1.5328 1.5269 1.3823 1.3884 1.0914 1.0916 1.091 1.0913 1.0912 1.0917 1.0907 1.0918 1.0915 1.5299 1.5192 1.09 1.4268 1.4152 1.3904 1.0809 1.3822 1.0811 1.5198 1.093 1.0946 1.0885 1.0899 1.0917 1.0905 1.0904 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 126.1312 111.8623 113.391 122.0276 118.8714 119.1004 123.8712 117.8415 118.1532 109.4271 109.0077 111.7944 109.4961 108.4771 108.6095 120.4458 123.3195 116.1898 111.319 110.1495 112.228 107.8083 107.8445 107.3003 111.2452 111.9611 110.2527 107.8818 107.852 107.4748 109.4635 112.0998 112.3219 107.3397 107.2442 108.1364 109.5817 110.1931 109.7962 110.8481 106.6656 109.6912 124.2424 123.0799 112.6649 122.7049 119.1701 118.125 121.6079 120.1022 118.1788 121.6792 115.7771 122.5218 120.7578 114.8197 124.0881 114.2461 107.209 109.0717 109.5827 110.1273 106.2651 112.2321 110.2053 110.6208 107.9147 108.0359 107.6749 112.3 110.5667 111.4827 106.9542 107.8078 107.4935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97.3228 -140.4478 -19.5203 -48.0184 74.2109 -164.8616 -136.6758 41.9267 8.2213 -173.1763 166.1048 -12.2314 -14.1567 167.5072 42.7644 -130.8602 -141.2799 45.0955 57.9066 -124.6225 -61.8155 115.6554 178.1022 -4.4269 60.6213 -179.8472 -60.3654 -179.9572 -60.4258 59.0561 -61.583 57.9484 177.4303 -59.6429 61.1536 -179.2492 -179.3222 -58.5258 61.0715 62.386 -176.8176 -57.2204 -178.6644 -59.6738 62.3245 -57.9143 61.0763 -176.9254 61.0202 -179.9891 -57.9909 179.6371 -0.3569 1.9921 -178.0018 -177.0552 -0.9584 0.5151 176.6119 -59.9266 178.4512 63.7858 178.2358 56.6136 -58.0517 58.8709 -62.7513 -177.4166 60.7141 -178.986 -60.0285 -177.8071 -57.5071 61.4503 -60.2762 60.0238 178.9812 -2.4646 175.7584 178.8045 -2.9726 13.8108 -173.1792 -167.4412 5.5688 177.6706 -0.6501 -2.3354 179.3439 168.7726 -4.6111 -7.3967 179.2197 67.7476 -172.8775 -53.3593 -171.9461 -52.5712 66.947 -55.3955 63.9794 -176.5023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1827.6887512661 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= 1.42D-06 NBF= 588 NBsUse= 584 1.00D-06 EigRej= 6.08D-07 NBFU= 584 Berny optimization. local minimum Step number 16 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00333 0.00336 0.00407 0.00435 0.00458 0.00497 0.00554 0.00687 0.01052 0.01511 0.01660 0.01773 0.01851 0.02072 0.02184 0.02272 0.02290 0.02296 0.02627 0.03659 0.04054 0.04396 0.04922 0.05114 0.05251 0.05298 0.05408 0.05443 0.05453 0.05526 0.05582 0.05630 0.05636 0.05644 0.05655 0.05726 0.05810 0.06683 0.08565 0.10636 0.11199 0.12355 0.14754 0.14921 0.15131 0.15610 0.15895 0.15993 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16018 0.16030 0.16053 0.16076 0.16224 0.18623 0.19156 0.21926 0.22699 0.23620 0.24263 0.24564 0.24969 0.24985 0.25245 0.25490 0.26994 0.28301 0.29171 0.29693 0.29928 0.30265 0.30739 0.31554 0.33327 0.34284 0.34310 0.34478 0.34606 0.34612 0.34620 0.34622 0.34638 0.34645 0.34660 0.34676 0.34695 0.34713 0.34735 0.34773 0.34830 0.35091 0.35221 0.35680 0.35869 0.35881 0.37872 0.39042 0.39386 0.43549 0.45599 0.46137 0.47529 0.48261 0.49531 0.52197 0.67999 0.76075 0.93972 0.98072 0.99914 1.01600 -6.55016382e-08 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 2.33698 2.32589 2.35215 2.33012 2.80097 2.54720 1.91737 2.72074 2.75575 2.89924 2.91818 2.91727 2.90418 2.62408 2.63691 2.06696 2.06716 2.06535 2.06697 2.06542 2.06728 2.06515 2.06722 2.06672 2.90733 2.88267 2.05658 2.71996 2.69822 2.64066 2.04159 2.62427 2.04118 2.88924 2.06913 2.07168 2.06130 2.06487 2.06799 2.06637 2.06591 2.06865 2.20456 1.96341 1.97634 2.11587 2.08368 2.08363 2.14474 2.07195 2.06509 1.90309 1.90654 1.95193 1.91076 1.89431 1.89690 2.10242 2.15142 2.02891 1.93414 1.91671 1.95052 1.88956 1.88905 1.88203 1.93402 1.94821 1.91749 1.88922 1.88980 1.88339 1.90661 1.94942 1.95130 1.88131 1.87961 1.89302 1.89793 1.91709 1.90278 1.95288 1.87411 1.91796 2.15619 2.15914 1.96717 2.14290 2.09556 2.04471 2.12701 2.10958 2.04493 2.12084 2.02486 2.13551 2.11331 2.00479 2.15966 1.98644 1.86798 1.89773 1.91912 1.92386 1.86398 1.94094 1.91891 1.92376 1.89569 1.89586 1.88756 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-0.00003 0.00002 -0.00006 -0.00003 -0.00006 -0.00005 -0.00002 -0.00006 -0.00002 0.00001 -0.00002 0.00019 0.00019 0.00021 0.00025 0.00026 0.00027 0.00024 0.00024 0.00026 0.00006 0.00004 -0.00001 -0.00003 -0.00010 -0.00004 -0.00003 0.00003 -0.00001 0.00001 0.00002 0.00004 0.00005 -0.00000 0.00000 -0.00005 -0.00011 -0.00012 -0.00010 -0.00015 -0.00016 -0.00014 -0.00012 -0.00012 -0.00011 2.33700 2.32584 2.35216 2.33004 2.80099 2.54720 1.91739 2.72070 2.75586 2.89925 2.91819 2.91731 2.90418 2.62404 2.63696 2.06696 2.06716 2.06534 2.06696 2.06542 2.06728 2.06515 2.06722 2.06672 2.90732 2.88272 2.05658 2.71997 2.69818 2.64071 2.04158 2.62422 2.04118 2.88926 2.06912 2.07167 2.06130 2.06487 2.06799 2.06636 2.06591 2.06864 2.20453 1.96338 1.97627 2.11587 2.08368 2.08364 2.14484 2.07186 2.06507 1.90318 1.90655 1.95190 1.91076 1.89426 1.89688 2.10246 2.15140 2.02889 1.93413 1.91669 1.95054 1.88956 1.88906 1.88203 1.93399 1.94817 1.91747 1.88924 1.88981 1.88342 1.90661 1.94938 1.95128 1.88134 1.87961 1.89304 1.89800 1.91704 1.90278 1.95291 1.87411 1.91792 2.15623 2.15915 1.96711 2.14292 2.09557 2.04468 2.12696 2.10963 2.04493 2.12087 2.02484 2.13550 2.11324 2.00476 2.15976 1.98644 1.86795 1.89775 1.91912 1.92386 1.86402 1.94089 1.91892 1.92374 1.89572 1.89588 1.88758 1.94922 1.93105 1.93813 1.87643 1.88258 1.88379 1.70362 -2.43707 -0.33466 -0.85369 1.28881 -2.89196 -2.44048 0.65849 0.11322 -3.07100 2.90635 -0.16921 -0.23487 2.97276 0.61219 -2.42168 -2.58462 0.66470 1.02856 -2.14586 -1.05902 2.04975 3.12361 -0.05081 1.05400 3.14081 -1.05454 3.13897 -1.05741 1.03042 -1.07626 1.01055 3.09839 -1.05541 1.05166 3.14025 -3.13830 -1.03123 1.05736 1.07855 -3.09756 -1.00898 -3.12098 -1.04135 1.08354 -1.02071 1.05891 -3.09938 1.05601 3.13564 -1.02266 -3.13002 0.00576 0.04217 -3.10524 -3.11760 -0.03954 -0.00755 3.07051 -1.04627 3.11301 1.10541 3.11619 0.99228 -1.01531 1.01027 -1.11364 -3.12123 1.05025 -3.13268 -1.05342 -3.12322 -1.02297 1.05630 -1.04297 1.05729 3.13655 -0.04510 3.02623 3.13492 -0.07693 0.26891 -2.99027 -2.91119 0.11282 3.07816 0.00321 -0.05778 -3.13273 2.95494 -0.07569 -0.12537 3.12719 1.14989 -3.04376 -0.95226 -3.03801 -0.94848 1.14302 -0.98750 1.10204 -3.08965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000008 0.001738 0.000315 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.261611e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 1.2367 1.2308 1.2447 1.233 1.4822 1.3479 1.0146 1.4398 1.4583 1.5342 1.5442 1.5438 1.5368 1.3886 1.3954 1.0938 1.0939 1.0929 1.0938 1.093 1.094 1.0928 1.0939 1.0937 1.5385 1.5254 1.0883 1.4393 1.4278 1.3974 1.0804 1.3887 1.0801 1.5289 1.0949 1.0963 1.0908 1.0927 1.0943 1.0935 1.0932 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 126.3117 112.4952 113.2362 121.2306 119.386 119.3834 122.8848 118.7139 118.321 109.0391 109.2366 111.8376 109.4787 108.5358 108.6844 120.4599 123.2675 116.2478 110.8179 109.8194 111.7565 108.2637 108.2349 107.8324 110.8109 111.624 109.8639 108.2441 108.2773 107.9103 109.2406 111.6934 111.8012 107.7911 107.6936 108.462 108.7436 109.8411 109.021 111.8919 107.3787 109.8912 123.5403 123.7097 112.7107 122.7789 120.0669 117.1534 121.8689 120.8703 117.1659 121.5152 116.016 122.3555 121.0835 114.8658 123.7395 113.8148 107.0271 108.7322 109.9577 110.2293 106.7984 111.2079 109.9452 110.2232 108.6151 108.625 108.1495 111.6841 110.6407 111.0476 107.5109 107.8628 107.9317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 97.6011 -139.6452 -19.1817 -48.9365 73.8171 -165.7193 -139.8204 37.7333 6.5099 -175.9364 166.4763 -9.7412 -13.5025 170.2799 35.0407 -138.7837 -148.1229 38.0527 58.9349 -122.9446 -60.6711 117.4494 178.9733 -2.9062 60.399 179.9648 -60.4105 179.8549 -60.5793 59.0453 -61.6564 57.9095 177.5341 -60.4748 60.2517 179.9183 -179.809 -59.0825 60.5841 61.7946 -177.4789 -57.8123 -178.819 -59.6662 62.0823 -58.4863 60.6665 -177.585 60.5035 179.6563 -58.5952 -179.3371 0.3315 2.415 -177.9164 -178.6247 -2.2676 -0.431 175.9261 -59.9435 178.3639 63.3391 178.5477 56.855 -58.1697 57.8853 -63.8073 -178.8321 60.1641 -179.5006 -60.3684 -178.9616 -58.6263 60.5059 -59.7713 60.564 179.6962 -2.5876 173.3881 179.6183 -4.406 15.4128 -171.3277 -166.7974 6.4621 176.3661 0.1833 -3.3116 -179.4943 169.3026 -4.3365 -7.1831 179.1778 65.8902 -174.3878 -54.5546 -174.0568 -54.3348 65.4984 -56.5728 63.1492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0494875678 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.16749999999985 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6.767420 2.514335 4.960537 4.303186 2.727404 5.532319 3.439197 7.879976 6.397264 8.748218 8.534038 8.275370 2.172712 3.733056 6.182900 5.433699 5.036747 4.068693 3.491901 1.090793 4.732880 2.505811 8.558307 9.781948 8.788218 8.177469 8.568066 9.589359 9.365592 8.084578 7.955267 7.110477 5.887521 3.210974 3.715496 3.760788 0.000000 7.401681 3.774554 5.590609 4.959491 3.410128 6.221224 4.361027 8.738567 7.256614 9.384032 9.601601 9.111310 2.158267 4.557871 7.021508 6.294657 5.840949 4.945452 2.770568 1.092685 4.194695 2.492997 9.008061 10.439583 9.412441 9.393685 9.632173 10.637551 10.198512 8.738705 8.936476 7.932377 6.733766 3.780559 2.492985 3.083842 1.773335 0.000000 6.305382 3.998587 4.277205 5.604879 2.715760 5.139370 4.674560 8.483073 6.950036 9.122265 9.138648 9.119674 2.163020 4.041382 6.416064 6.239563 5.085590 4.863608 2.790390 1.094335 4.225068 3.061790 8.904607 10.203265 8.971240 8.932898 8.986185 10.218214 10.198247 8.925652 8.968769 7.195585 6.900102 2.655863 3.074887 2.554055 1.774786 1.771012 0.000000 3.845964 5.051962 3.292762 5.182916 2.727202 3.168000 4.552444 5.786739 4.509592 5.736340 6.816690 6.642268 2.892893 2.831903 3.886289 4.387727 3.025795 3.679764 2.183741 4.295003 1.093474 3.210584 5.270838 6.798374 5.469614 7.148391 6.615124 7.739796 7.566400 6.288776 7.029414 4.450618 5.237480 2.747279 3.081013 2.506879 5.005208 4.803015 4.479990 0.000000 5.450830 6.049999 4.784214 5.997524 3.995924 4.856388 5.590755 7.241280 6.053407 7.045652 8.405467 7.924362 3.510354 4.388740 5.584869 5.778191 4.779632 5.039311 2.170520 4.703618 1.093234 3.736209 6.387392 8.050128 6.847436 8.770829 8.267050 9.274044 8.819698 7.387568 8.351397 6.132459 6.463425 4.027903 2.472468 2.532518 5.617056 4.833384 4.902078 1.763582 0.000000 5.414954 4.706119 4.825142 4.303820 3.305187 4.658023 4.050676 6.029251 4.831243 6.057902 7.294380 6.493747 2.797367 3.388323 4.705721 4.301494 4.061237 3.614581 2.176718 4.214517 1.094682 2.547879 5.373403 7.065347 6.096712 7.567271 7.350256 8.159759 7.439152 5.892090 6.832298 5.470683 4.848130 3.767769 2.549810 3.081583 4.892675 4.408347 4.760329 1.768714 1.769295 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:.5099,3.5472,-.4014;-1.7159,-2.3777,-1.3765;-1.4467,2.8473,-.9988;-.5581,-3.3294,.1846;-2.1134,.3296,-.4993;-.2798,2.6229,-.6282;-.866,-2.3422,-.487;3.6011,-.2989,.242;2.0917,-.1631,.0031;3.9988,.5675,1.4569;4.3603,.1905,-1.0099;4.0063,-1.7539,.526;-3.1304,-.417,.2786;-.7771,.1686,-.4278;1.528,1.0806,-.2491;1.2186,-1.2514,-.0147;.1586,1.2619,-.4599;-.1393,-1.0981,-.2616;-3.5451,.4317,1.493;-4.3211,-.7529,-.6138;-2.3894,.7646,2.4371;-2.6832,-1.3331,.6597;3.4706,.2405,2.3571;5.0738,.4795,1.6392;3.7726,1.624,1.2924;4.0917,-.4072,-1.8856;4.1405,1.2383,-1.2302;5.4386,.0995,-.8499;5.0826,-1.7986,.71;3.4992,-2.1495,1.4109;3.7865,-2.4095,-.3213;2.153,1.9612,-.2836;1.587,-2.2595,.1069;-2.3918,1.2878,-.6834;-4.3157,-.1313,2.0296;-4.0183,1.353,1.1336;-4.0178,-1.3697,-1.4608;-5.0758,-1.2957,-.0396;-4.7783,.165,-.9958;-1.6522,1.4157,1.9594;-2.7562,1.2812,3.328;-1.8737,-.1443,2.7629; 0.4196588 0.2332968 0.1777236 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= 1.46D-06 NBF= 588 NBsUse= 584 1.00D-06 EigRej= 6.14D-07 NBFU= 584 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 9.78606918e-01 -3.33354659e-01 1.10528668e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 -0.017876585 0.026674201 -0.011921958 0.016904074 -0.001527085 0.024951542 0.029167767 0.004549389 0.014475889 -0.003527365 -0.024682014 -0.017192670 0.001590252 0.003421134 0.003771381 -0.007300844 -0.022185353 -0.002146636 -0.007222598 0.016550998 -0.005111446 -0.000398428 -0.001157149 -0.000124225 0.000311873 0.000614597 -0.000404570 -0.001063925 0.003479887 -0.004897410 -0.003565719 0.002791488 0.004044728 -0.002383634 -0.005023941 -0.001222061 0.003394261 -0.006190695 -0.001655164 -0.001054228 -0.000287892 0.000134278 -0.004414501 0.003758081 -0.001093764 -0.002682747 -0.005599714 -0.000972920 -0.002139924 -0.000269563 0.001215633 -0.002443683 0.002741915 -0.003511613 0.003028432 0.001354281 -0.001868087 0.002611269 -0.002157954 0.003421323 -0.001859111 0.001585838 -0.003365724 -0.002157529 -0.000555471 0.001363095 0.001322024 -0.001155297 -0.000874263 -0.001794919 -0.000394240 -0.000031706 0.000594466 0.001224626 0.000692748 0.000681203 -0.001291278 0.001270029 0.000841268 0.001291286 -0.000080944 -0.001560222 -0.000275851 -0.000921479 -0.001576185 0.000397432 -0.000366738 0.001260232 -0.000214965 -0.001147977 0.000369049 -0.000320883 0.001592622 0.001829650 0.000650412 0.000519886 0.002040899 -0.000481015 0.000666102 0.000322236 0.002762381 0.000166617 0.000896348 -0.001217038 -0.000281087 0.000099675 0.001185650 0.001112050 -0.002511958 -0.000936184 0.000962746 0.001300584 -0.001010136 -0.001332046 0.000314438 0.002117942 0.000297220 -0.001613453 0.000859521 0.001618052 0.001273924 0.000817825 -0.001611382 -0.001006365 -0.001895168 -0.000140069 0.029167767 0.006561895 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1011.44823722907 -1011.44824290016 -0.000005671091 -1011.44824291797 -0.000000017809 -1011.44824297034 -0.000000052367 -1011.44824298323 -0.000000012893 -1011.44824298474 -0.000000001511 -1011.44824298481 -0.000000000064 -1011.44824298495 -0.000000000139 -1011.44824298498 -0.000000000027 -1011.44824298497 0.000000000010 -1011.44824298 10 1.007310978955e+03 -5.992145597847e+03 2.156049066224e+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) PT55181S 2023-02-18T02:00:01.000 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 -0.114360 0.017649 -0.129991 -0.014382 0.032063 -0.122393 -0.298082 0.719125 0.910076 -0.658246 -0.654707 -0.604187 -0.132728 -0.065910 -0.511450 -0.454366 -0.120404 -0.065189 -0.349858 -0.503748 -0.522003 0.206529 0.154628 0.157279 0.158235 0.153354 0.159495 0.156638 0.166758 0.159367 0.157283 0.194948 0.196229 0.343888 0.167219 0.172498 0.158968 0.162792 0.161410 0.149034 0.159571 0.146973 -0.00000 -19.17713 -19.17700 -19.17342 -19.16971 -14.57152 -14.56674 -14.35030 -10.27602 -10.25154 -10.24923 -10.21596 -10.21182 -10.20835 -10.19855 -10.19284 -10.16503 -10.15533 -10.15305 -10.15304 -10.15257 -10.15234 -1.25261 -1.24419 -1.07639 -1.06776 -0.97522 -0.90094 -0.85202 -0.83734 -0.79783 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0.94444 0.95192 0.95468 0.96595 0.96673 0.97729 0.98513 0.99069 1.00426 1.01375 1.02691 1.03658 1.04178 1.05185 1.06341 1.07545 1.08131 1.08870 1.09542 1.10650 1.11629 1.13361 1.13914 1.14944 1.15885 1.16822 1.17414 1.18147 1.18366 1.20089 1.21385 1.22564 1.23363 1.23596 1.24438 1.25389 1.25709 1.26967 1.28451 1.28901 1.30658 1.31275 1.32156 1.34016 1.36952 1.39451 1.40152 1.41748 1.42639 1.44187 1.44816 1.46127 1.46968 1.47333 1.48095 1.48790 1.49931 1.50372 1.50687 1.52040 1.52855 1.53049 1.53966 1.55086 1.55780 1.56436 1.57279 1.57591 1.57773 1.59025 1.59627 1.61047 1.62285 1.62451 1.63461 1.63930 1.64932 1.65243 1.65590 1.65864 1.66109 1.66895 1.67679 1.68350 1.69465 1.70184 1.70898 1.71210 1.71907 1.72699 1.73525 1.74620 1.75260 1.76549 1.77009 1.77391 1.77596 1.78264 1.78714 1.80601 1.81134 1.82045 1.82981 1.83694 1.84974 1.86169 1.87055 1.87564 1.90765 1.91819 1.92412 1.93557 1.94310 1.95144 1.96069 1.97622 1.98471 1.99461 2.00115 2.01395 2.03093 2.04746 2.06949 2.08558 2.09334 2.11367 2.12709 2.13048 2.14378 2.15243 2.16357 2.17312 2.18749 2.19810 2.20924 2.21432 2.21932 2.23766 2.24557 2.25598 2.26425 2.26923 2.28543 2.30638 2.31103 2.34357 2.34848 2.36642 2.37139 2.39523 2.40806 2.43739 2.44141 2.46658 2.47024 2.48503 2.48835 2.49853 2.50340 2.52379 2.52464 2.53561 2.54291 2.54656 2.55015 2.55422 2.55606 2.55999 2.56654 2.57865 2.59353 2.59834 2.60729 2.61998 2.62817 2.62916 2.64953 2.66341 2.66540 2.67404 2.68818 2.69598 2.71630 2.72772 2.73380 2.74396 2.75196 2.75988 2.76216 2.76341 2.77695 2.78553 2.79109 2.79852 2.80256 2.81764 2.83596 2.84583 2.85606 2.86199 2.86301 2.86411 2.87850 2.89273 2.90430 2.92288 2.92857 2.94218 2.94843 2.95517 2.96809 2.99613 3.01544 3.02958 3.05945 3.06401 3.07480 3.10207 3.11778 3.14908 3.15540 3.15997 3.17095 3.20052 3.22033 3.22633 3.24012 3.27262 3.28732 3.29335 3.30524 3.32917 3.33323 3.35482 3.37667 3.42262 3.45132 3.47207 3.54261 3.55656 3.59510 3.61218 3.63999 3.69464 3.73373 3.74376 3.78035 3.78108 3.79358 3.79441 3.80281 3.82208 3.82625 3.83112 3.83240 3.83556 3.84530 3.85279 3.86978 3.87186 3.88245 3.93434 4.04581 4.06950 4.10957 4.15735 4.23939 4.27698 4.28665 4.36472 4.42143 4.51266 4.53330 4.69817 4.74466 4.80789 4.83566 5.00271 5.03011 5.05034 5.08002 5.09586 5.11533 5.13405 5.19455 5.22707 5.70124 5.75295 6.22481 6.23432 23.58324 23.82267 23.83310 23.86537 23.90471 23.92789 23.97555 23.97969 23.98701 23.99579 24.00694 24.01107 24.06311 24.15531 35.37006 35.40161 35.67084 49.88014 49.88952 49.97797 49.98733 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 -0.123810 0.004218 -0.137239 -0.043903 0.016212 -0.144677 -0.289474 0.718624 0.920303 -0.657548 -0.650645 -0.600267 -0.095245 -0.015821 -0.485812 -0.466254 -0.161268 -0.064770 -0.379551 -0.506807 -0.525118 0.206851 0.155062 0.158380 0.159843 0.154306 0.159697 0.157767 0.167733 0.159713 0.158429 0.199422 0.201618 0.355316 0.169930 0.173886 0.162524 0.165177 0.162776 0.150176 0.161265 0.148982 -0.00000 1.02281194e+00 -3.71393661e-01 1.16446060e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5997 -0.9440 2.9598 4.0509 -106.6736 -164.3068 -130.7208 -5.8534 -7.4437 0.8784 27.2267 -30.4064 3.1796 -5.8534 -7.4437 0.8784 -12.4143 -28.6363 -1.3249 24.8486 0.0327 19.9417 -4.0658 3.4311 16.8421 4.1252 -5180.6187 -2924.8510 -902.3198 -2.4686 -15.2560 -42.2558 45.2015 -13.0244 -12.8572 -1337.9143 -1085.6468 -559.3220 -22.2351 -40.3713 -9.5818 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1011.448243 3.229E-9 1.628E-5 21.7765596,-22.9240662,1.1475065,1.1878697,-3.0586541,1.3778765 C01 [X(C14H21N3O4)] -0.8832327 -0.3773472 -1.2718314 -0.000021646 0.000018735 -0.000011073 -0.000022624 0.000019260 -0.000025151 0.000030085 -0.000002021 0.000001302 0.000006146 0.000052695 0.000024474 -0.000016200 -0.000003695 0.000031542 -0.000011554 -0.000055975 -0.000015178 0.000020454 -0.000087819 0.000012583 0.000012474 0.000001341 0.000003572 -0.000002882 0.000033240 0.000004309 -0.000007286 0.000004285 -0.000003637 -0.000009329 0.000011868 0.000015303 -0.000006174 -0.000000771 0.000006811 0.000011591 -0.000005364 -0.000031432 0.000016326 -0.000014237 -0.000006641 -0.000021590 -0.000023872 -0.000011644 0.000014239 -0.000014459 0.000012517 0.000029853 0.000055431 0.000016854 -0.000025175 0.000027285 -0.000011652 0.000003979 -0.000008571 0.000003317 0.000009291 -0.000009510 0.000008344 -0.000008694 -0.000004742 -0.000017349 -0.000000714 -0.000001173 -0.000001580 -0.000002975 -0.000000574 0.000004425 -0.000001819 0.000001267 0.000006072 -0.000002465 -0.000000987 0.000001406 0.000003249 0.000005573 0.000005012 0.000003365 0.000002753 0.000001889 0.000002129 0.000004980 0.000006114 -0.000003020 0.000004565 0.000010449 -0.000002721 0.000003762 0.000008064 -0.000001185 0.000006272 0.000008928 0.000007215 0.000004446 0.000002105 -0.000000136 0.000000253 0.000004687 0.000006858 0.000011198 -0.000016260 -0.000004475 -0.000007830 -0.000006774 -0.000000194 -0.000005373 -0.000010417 -0.000001002 -0.000001810 -0.000004901 -0.000000910 -0.000001681 -0.000006227 -0.000000236 -0.000002478 -0.000008917 0.000001628 -0.000004552 -0.000005173 -0.000002949 -0.000006091 -0.000004384 -0.000000926 -0.000005624 -0.000001689 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:-.322,3.5737,.1346;1.3433,-2.4071,1.7052;1.4859,2.7925,1.0269;.339,-3.3781,.0524;2.0381,.2133,.7524;.3655,2.6181,.5135;.6226,-2.373,.7081;-3.5581,-.1077,-.724;-2.0877,-.0504,-.2899;-3.7315,.7069,-2.0244;-4.4404,.5016,.3866;-4.0213,-1.5496,-.9853;3.0952,-.6395,.1589;.7151,.1303,.5086;-1.4781,1.1694,-.0277;-1.3014,-1.1871,-.098;-.1393,1.2788,.3573;.0193,-1.1026,.3226;3.7239,.1078,-1.0299;4.1318,-.9935,1.2206;2.7286,.4535,-2.1379;2.6404,-1.5477,-.2319;-3.1127,.2947,-2.8267;-4.7765,.6741,-2.3461;-3.4569,1.7556,-1.8852;-4.3315,-.0578,1.3202;-4.1802,1.5453,.5807;-5.4919,.4673,.0867;-5.0644,-1.5393,-1.3111;-3.4302,-2.0279,-1.7718;-3.9607,-2.1653,-.0835;-2.0402,2.087,-.1234;-1.7189,-2.1763,-.2165;2.355,1.162,.923;4.5181,-.5326,-1.4275;4.2077,1.0183,-.6574;3.6777,-1.5386,2.0491;4.9166,-1.6149,.7827;4.5965,-.084,1.6135;1.9812,1.176,-1.7987;3.2444,.8922,-2.9962;2.1991,-.4401,-2.4836; Gaussian 16 GINC-GARGANTILLA APULGAR Optimization butralin CONF6 water 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:-.322,3.5737,.1346;1.3433,-2.4071,1.7052;1.4859,2.7925,1.0269;.339,-3.3781,.0524;2.0381,.2133,.7524;.3655,2.6181,.5135;.6226,-2.373,.7081;-3.5581,-.1077,-.724;-2.0877,-.0504,-.2899;-3.7315,.7069,-2.0244;-4.4404,.5016,.3866;-4.0213,-1.5496,-.9853;3.0952,-.6395,.1589;.7151,.1303,.5086;-1.4781,1.1694,-.0277;-1.3014,-1.1871,-.098;-.1393,1.2788,.3573;.0193,-1.1026,.3226;3.7239,.1078,-1.0299;4.1318,-.9935,1.2206;2.7286,.4535,-2.1379;2.6404,-1.5477,-.2319;-3.1127,.2947,-2.8267;-4.7765,.6741,-2.3461;-3.4569,1.7556,-1.8852;-4.3315,-.0578,1.3202;-4.1802,1.5453,.5807;-5.4919,.4673,.0867;-5.0644,-1.5393,-1.3111;-3.4302,-2.0279,-1.7718;-3.9607,-2.1653,-.0835;-2.0402,2.087,-.1234;-1.7189,-2.1763,-.2165;2.355,1.162,.923;4.5181,-.5326,-1.4275;4.2077,1.0183,-.6574;3.6777,-1.5386,2.0491;4.9166,-1.6149,.7827;4.5965,-.084,1.6135;1.9812,1.176,-1.7987;3.2444,.8922,-2.9962;2.1991,-.4401,-2.4836; Optimization butralin CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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/water/CONF6/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 1.2367 1.2308 1.2447 1.233 1.4822 1.3479 1.0146 1.4398 1.4583 1.5342 1.5442 1.5438 1.5368 1.3886 1.3954 1.0938 1.0939 1.0929 1.0938 1.093 1.094 1.0928 1.0939 1.0937 1.5385 1.5254 1.0883 1.4393 1.4278 1.3974 1.0804 1.3887 1.0801 1.5289 1.0949 1.0963 1.0908 1.0927 1.0943 1.0935 1.0932 1.0947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 42 126.3117 112.4952 113.2362 121.2306 119.386 119.3834 122.8848 118.7139 118.321 109.0391 109.2366 111.8376 109.4787 108.5358 108.6844 120.4599 123.2675 116.2478 110.8179 109.8194 111.7565 108.2637 108.2349 107.8324 110.8109 111.624 109.8639 108.2441 108.2773 107.9103 109.2406 111.6934 111.8012 107.7911 107.6936 108.462 108.7436 109.8411 109.021 111.8919 107.3787 109.8912 123.5403 123.7097 112.7107 122.7789 120.0669 117.1534 121.8689 120.8703 117.1659 121.5152 116.016 122.3555 121.0835 114.8658 123.7395 113.8148 107.0271 108.7322 109.9577 110.2293 106.7984 111.2079 109.9452 110.2232 108.6151 108.625 108.1495 111.6841 110.6407 111.0476 107.5109 107.8628 107.9317 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 97.6011 -139.6452 -19.1817 -48.9365 73.8171 -165.7193 -139.8204 37.7333 6.5099 -175.9364 166.4763 -9.7412 -13.5025 170.2799 35.0407 -138.7837 -148.1229 38.0527 58.9349 -122.9446 -60.6711 117.4494 178.9733 -2.9062 60.399 179.9648 -60.4105 179.8549 -60.5793 59.0453 -61.6564 57.9095 177.5341 -60.4748 60.2517 179.9183 -179.809 -59.0825 60.5841 61.7946 -177.4789 -57.8123 -178.819 -59.6662 62.0823 -58.4863 60.6665 -177.585 60.5035 179.6563 -58.5952 -179.3371 0.3315 2.415 -177.9164 -178.6247 -2.2676 -0.431 175.9261 -59.9435 178.3639 63.3391 178.5477 56.855 -58.1697 57.8853 -63.8073 -178.8321 60.1641 -179.5006 -60.3684 -178.9616 -58.6263 60.5059 -59.7713 60.564 179.6962 -2.5876 173.3881 179.6183 -4.406 15.4128 -171.3277 -166.7974 6.4621 176.3661 0.1833 -3.3116 -179.4943 169.3026 -4.3365 -7.1831 179.1778 65.8902 -174.3878 -54.5546 -174.0568 -54.3348 65.4984 -56.5728 63.1492 -177.0177 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00261 0.00276 0.00282 0.00305 0.00372 0.00399 0.00474 0.00717 0.00741 0.00852 0.01403 0.01544 0.01634 0.01696 0.01907 0.01945 0.02536 0.02746 0.03084 0.03655 0.03832 0.03955 0.04214 0.04414 0.04489 0.04493 0.04511 0.04535 0.04565 0.04565 0.04576 0.04615 0.04700 0.04833 0.05248 0.05386 0.05723 0.06054 0.07205 0.10633 0.10712 0.11220 0.11850 0.11879 0.12034 0.12144 0.12250 0.12313 0.12547 0.12919 0.13291 0.13599 0.13665 0.14183 0.14603 0.14653 0.14854 0.14901 0.15538 0.15891 0.16601 0.17193 0.17591 0.17760 0.17956 0.18637 0.19373 0.19823 0.20972 0.22018 0.22608 0.23376 0.23716 0.24684 0.26426 0.27061 0.27188 0.27429 0.27979 0.29407 0.29833 0.31013 0.31728 0.32466 0.32916 0.33022 0.33044 0.33085 0.33137 0.33240 0.33272 0.33279 0.33292 0.33311 0.33760 0.34039 0.34049 0.34102 0.34189 0.34370 0.34494 0.34956 0.35996 0.36489 0.36953 0.37443 0.40521 0.41783 0.43196 0.46750 0.47060 0.47785 0.49719 0.51181 0.51467 0.66643 0.68961 0.72998 0.92007 Angle between quadratic step and forces= 76.06 degrees. 1 2 0.00072531 0.00000037 0.00000032 0.00000001 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 2.33698 2.32589 2.35215 2.33012 2.80097 2.54720 1.91737 2.72074 2.75575 2.89924 2.91818 2.91727 2.90418 2.62408 2.63691 2.06696 2.06716 2.06535 2.06697 2.06542 2.06728 2.06515 2.06722 2.06672 2.90733 2.88267 2.05658 2.71996 2.69822 2.64066 2.04159 2.62427 2.04118 2.88924 2.06913 2.07168 2.06130 2.06487 2.06799 2.06637 2.06591 2.06865 2.20456 1.96341 1.97634 2.11587 2.08368 2.08363 2.14474 2.07195 2.06509 1.90309 1.90654 1.95193 1.91076 1.89431 1.89690 2.10242 2.15142 2.02891 1.93414 1.91671 1.95052 1.88956 1.88905 1.88203 1.93402 1.94821 1.91749 1.88922 1.88980 1.88339 1.90661 1.94942 1.95130 1.88131 1.87961 1.89302 1.89793 1.91709 1.90278 1.95288 1.87411 1.91796 2.15619 2.15914 1.96717 2.14290 2.09556 2.04471 2.12701 2.10958 2.04493 2.12084 2.02486 2.13551 2.11331 2.00479 2.15966 1.98644 1.86798 1.89773 1.91912 1.92386 1.86398 1.94094 1.91891 1.92376 1.89569 1.89586 1.88756 1.94926 1.93104 1.93815 1.87642 1.88256 1.88376 1.70346 -2.43727 -0.33478 -0.85410 1.28835 -2.89235 -2.44033 0.65857 0.11362 -3.07067 2.90556 -0.17002 -0.23566 2.97195 0.61158 -2.42223 -2.58523 0.66414 1.02861 -2.14579 -1.05891 2.04988 3.12367 -0.05072 1.05416 3.14098 -1.05436 3.13906 -1.05731 1.03054 -1.07611 1.01071 3.09855 -1.05548 1.05159 3.14017 -3.13826 -1.03118 1.05739 1.07852 -3.09759 -1.00901 -3.12098 -1.04137 1.08354 -1.02078 1.05883 -3.09944 1.05599 3.13559 -1.02268 -3.13002 0.00579 0.04215 -3.10523 -3.11759 -0.03958 -0.00752 3.07049 -1.04621 3.11304 1.10548 3.11624 0.99231 -1.01525 1.01029 -1.11365 -3.12121 1.05006 -3.13288 -1.05363 -3.12347 -1.02322 1.05603 -1.04321 1.05704 3.13629 -0.04516 3.02619 3.13493 -0.07690 0.26900 -2.99023 -2.91116 0.11279 3.07817 0.00320 -0.05780 -3.13277 2.95489 -0.07569 -0.12537 3.12724 1.15000 -3.04364 -0.95216 -3.03786 -0.94832 1.14316 -0.98738 1.10216 -3.08954 0.00003 -0.00004 0.00003 -0.00006 0.00002 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00002 -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 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -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 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -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 0.00001 0.00001 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 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-1.05449 3.13898 -1.05739 1.03046 -1.07624 1.01058 3.09842 -1.05546 1.05161 3.14020 -3.13830 -1.03123 1.05736 1.07852 -3.09759 -1.00900 -3.12105 -1.04143 1.08348 -1.02081 1.05881 -3.09947 1.05592 3.13553 -1.02275 -3.12993 0.00582 0.04221 -3.10523 -3.11765 -0.03958 -0.00755 3.07052 -1.04616 3.11311 1.10554 3.11629 0.99238 -1.01520 1.01032 -1.11360 -3.12117 1.05023 -3.13269 -1.05345 -3.12329 -1.02303 1.05621 -1.04301 1.05725 3.13649 -0.04489 3.02646 3.13499 -0.07685 0.26878 -2.99046 -2.91116 0.11278 3.07809 0.00313 -0.05782 -3.13278 2.95488 -0.07569 -0.12544 3.12718 1.14975 -3.04392 -0.95243 -3.03813 -0.94861 1.14288 -0.98766 1.10185 -3.08984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000008 0.004330 0.000725 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.869831e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 609 A 588 A 588 924 609 79 79 1817.3689022343 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 -0.0494559224 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.403874 0.000000 2.162142 5.245549 0.000000 6.983622 2.164097 6.351444 0.000000 4.152600 2.873530 2.651887 4.034245 0.000000 1.236676 5.256285 1.244705 6.013925 2.939010 0.000000 6.048550 1.230809 5.246860 1.233049 2.948706 5.001535 0.000000 4.976142 5.933974 6.076027 5.146434 5.796597 4.935130 4.966008 0.000000 4.053654 4.615837 4.752511 4.132723 4.263610 3.712728 3.706261 1.534213 0.000000 4.950185 7.025698 6.393804 6.129372 6.422037 5.184442 5.992562 1.544235 2.506829 0.000000 5.144174 6.606862 6.385839 6.164954 6.495281 5.252826 5.831089 1.543750 2.509508 2.521445 0.000000 6.417674 6.062426 7.295950 4.840708 6.545513 6.233710 5.011144 1.536825 2.543570 2.501074 2.503011 0.000000 5.424858 2.929961 3.888719 3.886854 1.482210 4.264870 3.069243 6.732648 5.235533 7.292663 7.624931 7.265084 0.000000 3.615526 2.874922 2.819546 3.557883 1.347918 2.512186 2.513024 4.453723 2.919861 5.149753 5.170266 5.242758 2.525877 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6.153922 6.484735 5.869013 6.400648 5.465586 5.502609 2.186177 2.761695 3.482973 1.093791 2.763493 7.539428 5.114868 3.385921 3.530992 4.504224 4.584373 8.392811 8.515412 7.878102 7.296323 4.336626 3.764988 3.785177 0.000000 4.381649 6.884330 5.818803 6.703817 6.361663 4.670999 6.199691 2.195754 2.771713 2.773193 1.092976 3.472085 7.608017 5.096103 2.795067 4.026596 4.055786 4.971254 8.193518 8.714498 7.504218 7.533049 3.783299 3.111343 2.578316 1.771865 0.000000 6.031595 7.589570 7.414847 6.984818 7.563688 6.254370 6.770622 2.174297 3.463892 2.759266 1.093956 2.716554 8.658450 6.230408 4.076350 4.509026 5.420546 5.735332 9.290136 9.799721 8.516209 8.384295 3.765417 2.544253 3.112783 1.773031 1.768258 0.000000 7.121979 7.135082 8.193650 5.868289 7.600990 7.077844 6.092138 2.159401 3.481398 2.707557 2.727011 1.092830 8.339594 6.284939 4.673870 3.969298 5.914512 5.357592 8.945653 9.553845 8.086086 7.779988 3.077284 2.460306 3.710759 3.107313 3.724898 2.482520 0.000000 6.683784 5.917727 7.432107 4.399715 6.426268 6.419854 4.763827 2.191202 2.812238 2.762930 3.475254 1.093928 6.945186 5.200088 4.132175 2.835500 5.128081 4.140285 7.502786 8.198002 6.649943 6.281231 2.570682 3.072952 3.785293 3.775412 4.343240 3.732364 1.766778 0.000000 6.798862 5.602748 7.448390 4.469561 6.507166 6.477164 4.655860 2.192343 2.832620 3.474123 2.750229 1.093664 7.223089 5.242492 4.157742 2.833552 5.163307 4.139485 8.069430 8.280239 7.471651 6.631621 3.781043 3.721161 4.344382 2.559227 3.775956 3.050281 1.765468 1.774968 0.000000 2.286691 5.915140 3.775450 5.963130 4.572813 2.544587 5.260635 2.735216 2.144442 2.894625 2.921428 4.229919 5.821165 3.437936 1.080363 3.356549 2.120802 3.822862 6.161441 7.027712 5.428428 5.927158 3.416183 3.797879 2.284889 3.454607 2.317048 3.818660 4.868903 4.645604 4.666124 0.000000 5.927608 3.622645 6.041937 2.398274 4.556770 5.278558 2.525155 2.814100 2.158828 3.953667 3.865410 2.506928 5.067345 3.430783 3.359586 1.080147 3.842102 2.113036 5.958356 6.139583 5.512449 4.404401 3.855080 4.691290 4.611352 3.697989 4.532431 4.616913 3.577139 2.317161 2.245803 4.276378 0.000000 3.688422 3.791221 1.850620 5.043240 1.014627 2.499249 3.942537 6.268130 4.762210 6.777886 6.848478 7.186868 2.092178 1.981281 3.949275 4.464326 2.560313 3.308178 2.607533 2.809136 3.164003 2.959360 6.686477 7.860240 6.482054 6.808443 6.555337 7.921882 8.205798 7.134821 7.209208 4.611790 5.388786 0.000000 6.536671 4.838038 5.125852 5.267951 3.384974 5.562197 4.808530 8.117859 6.720320 8.363463 9.198629 8.611038 2.133634 4.318626 6.388289 6.005201 5.306380 4.860693 1.094934 2.715461 2.163164 2.446530 7.802026 9.417459 8.309379 9.278459 9.165646 10.173114 9.635870 8.095015 8.738536 7.181478 6.562591 3.615970 0.000000 5.260741 5.051685 3.659632 5.898997 2.709644 4.323509 5.120330 7.847230 6.395990 8.061973 8.726173 8.626503 2.156872 3.787628 5.722534 5.960431 4.471421 4.795891 1.096284 2.753105 2.167618 3.036729 7.669268 9.147947 7.797238 8.830966 8.495053 9.743670 9.640480 8.298054 8.785631 6.361053 6.747100 2.439417 1.759130 0.000000 6.767420 2.514335 4.960537 4.303186 2.727404 5.532319 3.439197 7.879976 6.397264 8.748218 8.534038 8.275370 2.172712 3.733056 6.182900 5.433699 5.036747 4.068693 3.491901 1.090793 4.732880 2.505811 8.558307 9.781948 8.788218 8.177469 8.568066 9.589359 9.365592 8.084578 7.955267 7.110477 5.887521 3.210974 3.715496 3.760788 0.000000 7.401681 3.774554 5.590609 4.959491 3.410128 6.221224 4.361027 8.738567 7.256614 9.384032 9.601601 9.111310 2.158267 4.557871 7.021508 6.294657 5.840949 4.945452 2.770568 1.092685 4.194695 2.492997 9.008061 10.439583 9.412441 9.393685 9.632173 10.637551 10.198512 8.738705 8.936476 7.932377 6.733766 3.780559 2.492985 3.083842 1.773335 0.000000 6.305382 3.998587 4.277205 5.604879 2.715760 5.139370 4.674560 8.483073 6.950036 9.122265 9.138648 9.119674 2.163020 4.041382 6.416064 6.239563 5.085590 4.863608 2.790390 1.094335 4.225068 3.061790 8.904607 10.203265 8.971240 8.932898 8.986185 10.218214 10.198247 8.925652 8.968769 7.195585 6.900102 2.655863 3.074887 2.554055 1.774786 1.771012 0.000000 3.845964 5.051962 3.292762 5.182916 2.727202 3.168000 4.552444 5.786739 4.509592 5.736340 6.816690 6.642268 2.892893 2.831903 3.886289 4.387727 3.025795 3.679764 2.183741 4.295003 1.093474 3.210584 5.270838 6.798374 5.469614 7.148391 6.615124 7.739796 7.566400 6.288776 7.029414 4.450618 5.237480 2.747279 3.081013 2.506879 5.005208 4.803015 4.479990 0.000000 5.450830 6.049999 4.784214 5.997524 3.995924 4.856388 5.590755 7.241280 6.053407 7.045652 8.405467 7.924362 3.510354 4.388740 5.584869 5.778191 4.779632 5.039311 2.170520 4.703618 1.093234 3.736209 6.387392 8.050128 6.847436 8.770829 8.267050 9.274044 8.819698 7.387568 8.351397 6.132459 6.463425 4.027903 2.472468 2.532518 5.617056 4.833384 4.902078 1.763582 0.000000 5.414954 4.706119 4.825142 4.303820 3.305187 4.658023 4.050676 6.029251 4.831243 6.057902 7.294380 6.493747 2.797367 3.388323 4.705721 4.301494 4.061237 3.614581 2.176718 4.214517 1.094682 2.547879 5.373403 7.065347 6.096712 7.567271 7.350256 8.159759 7.439152 5.892090 6.832298 5.470683 4.848130 3.767769 2.549810 3.081583 4.892675 4.408347 4.760329 1.768714 1.769295 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:.5099,3.5472,-.4014;-1.7159,-2.3777,-1.3765;-1.4467,2.8473,-.9988;-.5581,-3.3294,.1846;-2.1134,.3296,-.4993;-.2798,2.6229,-.6282;-.866,-2.3422,-.487;3.6011,-.2989,.242;2.0917,-.1631,.0031;3.9988,.5675,1.4569;4.3603,.1905,-1.0099;4.0063,-1.7539,.526;-3.1304,-.417,.2786;-.7771,.1686,-.4278;1.528,1.0806,-.2491;1.2186,-1.2514,-.0147;.1586,1.2619,-.4599;-.1393,-1.0981,-.2616;-3.5451,.4317,1.493;-4.3211,-.7529,-.6138;-2.3894,.7646,2.4371;-2.6832,-1.3331,.6597;3.4706,.2405,2.3571;5.0738,.4795,1.6392;3.7726,1.624,1.2924;4.0917,-.4072,-1.8856;4.1405,1.2383,-1.2302;5.4386,.0995,-.8499;5.0826,-1.7986,.71;3.4992,-2.1495,1.4109;3.7865,-2.4095,-.3213;2.153,1.9612,-.2836;1.587,-2.2595,.1069;-2.3918,1.2878,-.6834;-4.3157,-.1313,2.0296;-4.0183,1.353,1.1336;-4.0178,-1.3697,-1.4608;-5.0758,-1.2957,-.0396;-4.7783,.165,-.9958;-1.6522,1.4157,1.9594;-2.7562,1.2812,3.328;-1.8737,-.1443,2.7629; 0.4196588 0.2332968 0.1777236 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= 1.46D-06 NBF= 588 NBsUse= 584 1.00D-06 EigRej= 6.14D-07 NBFU= 584 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 -1011.44824298486 -1011.44824298 1 1.007310979541e+03 -5.992145599018e+03 2.156049066809e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 3.99D-14 1.00D-09 XBig12= 4.36D+02 1.53D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 3.99D-14 1.00D-09 XBig12= 1.00D+02 2.05D+00. 126 vectors produced by pass 2 Test12= 3.99D-14 1.00D-09 XBig12= 7.79D-01 6.76D-02. 126 vectors produced by pass 3 Test12= 3.99D-14 1.00D-09 XBig12= 2.95D-03 5.39D-03. 126 vectors produced by pass 4 Test12= 3.99D-14 1.00D-09 XBig12= 6.84D-06 2.02D-04. 99 vectors produced by pass 5 Test12= 3.99D-14 1.00D-09 XBig12= 1.15D-08 8.40D-06. 37 vectors produced by pass 6 Test12= 3.99D-14 1.00D-09 XBig12= 1.76D-11 3.56D-07. 3 vectors produced by pass 7 Test12= 3.99D-14 1.00D-09 XBig12= 2.65D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 769 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 342.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.902 15.823 408.847 27.401 -15.827 234.266 396.767 15.960 422.200 41.397 -22.582 246.242 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT36464.600S 2023-02-18T03:17:09.000 -19.17713 -19.17700 -19.17342 -19.16971 -14.57152 -14.56674 -14.35030 -10.27602 -10.25154 -10.24923 -10.21596 -10.21182 -10.20835 -10.19855 -10.19284 -10.16503 -10.15533 -10.15305 -10.15304 -10.15257 -10.15234 -1.25261 -1.24419 -1.07639 -1.06776 -0.97522 -0.90094 -0.85202 -0.83734 -0.79783 -0.77615 -0.73584 -0.71764 -0.71396 -0.68265 -0.67920 -0.64138 -0.63824 -0.61907 -0.59322 -0.58416 -0.56418 -0.55454 -0.55269 -0.54664 -0.54257 -0.53717 -0.52122 -0.50447 -0.48714 -0.46345 -0.45281 -0.44079 -0.43743 -0.42796 -0.42116 -0.41815 -0.40908 -0.40383 -0.39124 -0.38047 -0.37692 -0.36824 -0.36243 -0.35454 -0.35040 -0.34573 -0.33969 -0.33792 -0.33618 -0.33557 -0.33460 -0.33236 -0.32716 -0.32200 -0.31518 -0.30796 -0.29124 -0.23201 -0.11737 -0.10657 -0.02295 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0.50016 0.50980 0.51421 0.52233 0.52663 0.53438 0.53968 0.54733 0.55054 0.55488 0.56502 0.56909 0.57781 0.58965 0.59191 0.59537 0.60129 0.60657 0.61513 0.62321 0.63478 0.63769 0.64330 0.64796 0.66086 0.66353 0.66501 0.67177 0.67490 0.67851 0.68046 0.68609 0.69291 0.70112 0.70656 0.70849 0.71107 0.71806 0.72501 0.73162 0.73464 0.73921 0.74112 0.74781 0.74987 0.76078 0.76311 0.76434 0.76785 0.77426 0.78832 0.79978 0.80184 0.82136 0.82756 0.83933 0.84556 0.84918 0.85975 0.87092 0.88535 0.89422 0.89677 0.91355 0.92278 0.93523 0.94444 0.95192 0.95468 0.96595 0.96673 0.97729 0.98513 0.99069 1.00426 1.01375 1.02691 1.03658 1.04178 1.05185 1.06341 1.07545 1.08131 1.08870 1.09542 1.10650 1.11629 1.13361 1.13914 1.14944 1.15885 1.16822 1.17414 1.18147 1.18366 1.20089 1.21385 1.22564 1.23363 1.23596 1.24438 1.25389 1.25709 1.26967 1.28451 1.28901 1.30658 1.31275 1.32156 1.34016 1.36952 1.39451 1.40151 1.41748 1.42639 1.44187 1.44816 1.46127 1.46968 1.47333 1.48095 1.48790 1.49931 1.50372 1.50687 1.52040 1.52855 1.53049 1.53966 1.55086 1.55780 1.56436 1.57279 1.57591 1.57773 1.59025 1.59627 1.61047 1.62285 1.62451 1.63461 1.63930 1.64932 1.65243 1.65590 1.65864 1.66109 1.66895 1.67679 1.68350 1.69465 1.70184 1.70898 1.71210 1.71907 1.72699 1.73525 1.74620 1.75260 1.76549 1.77009 1.77391 1.77596 1.78264 1.78714 1.80601 1.81134 1.82045 1.82981 1.83694 1.84974 1.86169 1.87055 1.87564 1.90765 1.91819 1.92412 1.93557 1.94310 1.95144 1.96069 1.97622 1.98471 1.99461 2.00115 2.01395 2.03093 2.04746 2.06949 2.08558 2.09334 2.11367 2.12709 2.13048 2.14378 2.15243 2.16357 2.17312 2.18749 2.19810 2.20924 2.21432 2.21932 2.23766 2.24557 2.25598 2.26425 2.26923 2.28543 2.30638 2.31103 2.34357 2.34848 2.36642 2.37139 2.39523 2.40806 2.43739 2.44141 2.46658 2.47024 2.48503 2.48835 2.49853 2.50340 2.52379 2.52464 2.53561 2.54291 2.54656 2.55015 2.55422 2.55606 2.55999 2.56654 2.57865 2.59353 2.59834 2.60729 2.61998 2.62817 2.62916 2.64953 2.66341 2.66540 2.67404 2.68818 2.69598 2.71630 2.72772 2.73380 2.74396 2.75196 2.75988 2.76216 2.76341 2.77695 2.78553 2.79109 2.79852 2.80256 2.81764 2.83596 2.84583 2.85606 2.86199 2.86301 2.86411 2.87850 2.89273 2.90430 2.92288 2.92857 2.94218 2.94843 2.95517 2.96809 2.99613 3.01544 3.02958 3.05945 3.06401 3.07480 3.10207 3.11778 3.14908 3.15540 3.15997 3.17095 3.20052 3.22033 3.22633 3.24012 3.27262 3.28732 3.29335 3.30524 3.32917 3.33323 3.35482 3.37667 3.42262 3.45132 3.47207 3.54261 3.55656 3.59510 3.61218 3.63999 3.69464 3.73373 3.74376 3.78035 3.78108 3.79358 3.79441 3.80281 3.82208 3.82625 3.83112 3.83240 3.83556 3.84530 3.85279 3.86978 3.87186 3.88245 3.93434 4.04581 4.06950 4.10957 4.15735 4.23939 4.27698 4.28665 4.36472 4.42143 4.51266 4.53330 4.69817 4.74466 4.80789 4.83566 5.00271 5.03011 5.05034 5.08002 5.09586 5.11533 5.13405 5.19455 5.22707 5.70124 5.75295 6.22481 6.23432 23.58324 23.82267 23.83310 23.86537 23.90471 23.92789 23.97555 23.97969 23.98701 23.99579 24.00694 24.01107 24.06311 24.15531 35.37006 35.40161 35.67084 49.88014 49.88952 49.97797 49.98733 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 -0.123810 0.004218 -0.137239 -0.043903 0.016212 -0.144677 -0.289474 0.718624 0.920303 -0.657548 -0.650645 -0.600267 -0.095245 -0.015821 -0.485812 -0.466254 -0.161268 -0.064770 -0.379551 -0.506807 -0.525118 0.206851 0.155062 0.158380 0.159843 0.154306 0.159697 0.157767 0.167733 0.159713 0.158429 0.199422 0.201618 0.355316 0.169930 0.173886 0.162524 0.165177 0.162776 0.150176 0.161265 0.148982 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 -0.123810 0.004218 -0.137239 -0.043903 0.371527 -0.144677 -0.289474 0.718624 0.920303 -0.184264 -0.178874 -0.114393 0.111606 -0.015821 -0.286390 -0.264636 -0.161268 -0.064770 -0.035736 -0.016331 -0.064695 -0.00000 1.02281208e+00 -3.71393759e-01 1.16446048e+00 3.82901536e+02 1.58225382e+01 4.08846585e+02 2.74009338e+01 -1.58269851e+01 2.34265582e+02 -4.1972 -0.0009 0.0002 0.0005 2.8349 7.4018 26.5173 39.4283 44.9489 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 26.2078 39.2117 44.8439 53.3689 68.0057 76.0627 101.6795 131.5092 134.7294 160.6919 179.8447 196.9161 226.7883 239.4349 241.4859 256.6741 266.7849 283.0940 295.6898 311.2173 318.5143 352.7158 355.0030 372.6255 379.2963 402.2744 406.4891 439.6299 450.8487 465.7625 491.3053 503.7246 525.9620 554.2765 625.2178 668.4354 702.7196 708.6870 741.9027 752.9141 770.9694 774.4089 802.0167 831.4286 845.1781 854.4954 924.2389 929.9539 943.1453 946.7648 950.7086 959.5173 970.3530 977.5410 998.7979 1021.7787 1042.2362 1052.6464 1058.4927 1124.0771 1147.0151 1154.2025 1178.8688 1179.7932 1206.2446 1222.2508 1226.4841 1259.4172 1284.8602 1291.5610 1300.6401 1319.5487 1351.5285 1372.8794 1376.6760 1397.8852 1400.7117 1403.6239 1411.3311 1411.9052 1416.7400 1424.8758 1437.5179 1468.3698 1472.8813 1475.0946 1478.1539 1480.5153 1483.9635 1484.5596 1485.3946 1492.2950 1496.4123 1496.5701 1504.6552 1522.6994 1544.3381 1588.7875 1649.0716 3018.9536 3019.7587 3020.1311 3022.7791 3027.2354 3032.1928 3055.2246 3085.3424 3085.9962 3087.5184 3088.4259 3091.8578 3093.4150 3093.5493 3094.5360 3095.7943 3118.7310 3123.4713 3228.1581 3228.5885 3507.0250 4.7536 2.9875 5.6759 4.2759 7.6465 6.1684 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0.000001626 -0.000004550 -0.000005172 -0.000002949 -0.000006091 -0.000004384 -0.000000927 -0.000005625 -0.000001690 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:-.322,3.5737,.1346;1.3433,-2.4071,1.7052;1.4859,2.7925,1.0269;.339,-3.3781,.0524;2.0381,.2133,.7524;.3655,2.6181,.5135;.6226,-2.373,.7081;-3.5581,-.1077,-.724;-2.0877,-.0504,-.2899;-3.7315,.7069,-2.0244;-4.4404,.5016,.3866;-4.0213,-1.5496,-.9853;3.0952,-.6395,.1589;.7151,.1303,.5086;-1.4781,1.1694,-.0277;-1.3014,-1.1871,-.098;-.1393,1.2788,.3573;.0193,-1.1026,.3226;3.7239,.1078,-1.0299;4.1318,-.9935,1.2206;2.7286,.4535,-2.1379;2.6404,-1.5477,-.2319;-3.1127,.2947,-2.8267;-4.7765,.6741,-2.3461;-3.4569,1.7556,-1.8852;-4.3315,-.0578,1.3202;-4.1802,1.5453,.5807;-5.4919,.4673,.0867;-5.0644,-1.5393,-1.3111;-3.4302,-2.0279,-1.7718;-3.9607,-2.1653,-.0835;-2.0402,2.087,-.1234;-1.7189,-2.1763,-.2165;2.355,1.162,.923;4.5181,-.5326,-1.4275;4.2077,1.0183,-.6574;3.6777,-1.5386,2.0491;4.9166,-1.6149,.7827;4.5965,-.084,1.6135;1.9812,1.176,-1.7987;3.2444,.8922,-2.9962;2.1991,-.4401,-2.4836; Gaussian 16 18-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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.16749999999985 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:-.322,3.5737,.1346;1.3433,-2.4071,1.7052;1.4859,2.7925,1.0269;.339,-3.3781,.0524;2.0381,.2133,.7524;.3655,2.6181,.5135;.6226,-2.373,.7081;-3.5581,-.1077,-.724;-2.0877,-.0504,-.2899;-3.7315,.7069,-2.0244;-4.4404,.5016,.3866;-4.0213,-1.5496,-.9853;3.0952,-.6395,.1589;.7151,.1303,.5086;-1.4781,1.1694,-.0277;-1.3014,-1.1871,-.098;-.1393,1.2788,.3573;.0193,-1.1026,.3226;3.7239,.1078,-1.0299;4.1318,-.9935,1.2206;2.7286,.4535,-2.1379;2.6404,-1.5477,-.2319;-3.1127,.2947,-2.8267;-4.7765,.6741,-2.3461;-3.4569,1.7556,-1.8852;-4.3315,-.0578,1.3202;-4.1802,1.5453,.5807;-5.4919,.4673,.0867;-5.0644,-1.5393,-1.3111;-3.4302,-2.0279,-1.7718;-3.9607,-2.1653,-.0835;-2.0402,2.087,-.1234;-1.7189,-2.1763,-.2165;2.355,1.162,.923;4.5181,-.5326,-1.4275;4.2077,1.0183,-.6574;3.6777,-1.5386,2.0491;4.9166,-1.6149,.7827;4.5965,-.084,1.6135;1.9812,1.176,-1.7987;3.2444,.8922,-2.9962;2.1991,-.4401,-2.4836; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/butralin/gaussian/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction butralin CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1817.3689022343 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 -0.0494559224 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.403874 0.000000 2.162142 5.245549 0.000000 6.983622 2.164097 6.351444 0.000000 4.152600 2.873530 2.651887 4.034245 0.000000 1.236676 5.256285 1.244705 6.013925 2.939010 0.000000 6.048550 1.230809 5.246860 1.233049 2.948706 5.001535 0.000000 4.976142 5.933974 6.076027 5.146434 5.796597 4.935130 4.966008 0.000000 4.053654 4.615837 4.752511 4.132723 4.263610 3.712728 3.706261 1.534213 0.000000 4.950185 7.025698 6.393804 6.129372 6.422037 5.184442 5.992562 1.544235 2.506829 0.000000 5.144174 6.606862 6.385839 6.164954 6.495281 5.252826 5.831089 1.543750 2.509508 2.521445 0.000000 6.417674 6.062426 7.295950 4.840708 6.545513 6.233710 5.011144 1.536825 2.543570 2.501074 2.503011 0.000000 5.424858 2.929961 3.888719 3.886854 1.482210 4.264870 3.069243 6.732648 5.235533 7.292663 7.624931 7.265084 0.000000 3.615526 2.874922 2.819546 3.557883 1.347918 2.512186 2.513024 4.453723 2.919861 5.149753 5.170266 5.242758 2.525877 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6.153922 6.484735 5.869013 6.400648 5.465586 5.502609 2.186177 2.761695 3.482973 1.093791 2.763493 7.539428 5.114868 3.385921 3.530992 4.504224 4.584373 8.392811 8.515412 7.878102 7.296323 4.336626 3.764988 3.785177 0.000000 4.381649 6.884330 5.818803 6.703817 6.361663 4.670999 6.199691 2.195754 2.771713 2.773193 1.092976 3.472085 7.608017 5.096103 2.795067 4.026596 4.055786 4.971254 8.193518 8.714498 7.504218 7.533049 3.783299 3.111343 2.578316 1.771865 0.000000 6.031595 7.589570 7.414847 6.984818 7.563688 6.254370 6.770622 2.174297 3.463892 2.759266 1.093956 2.716554 8.658450 6.230408 4.076350 4.509026 5.420546 5.735332 9.290136 9.799721 8.516209 8.384295 3.765417 2.544253 3.112783 1.773031 1.768258 0.000000 7.121979 7.135082 8.193650 5.868289 7.600990 7.077844 6.092138 2.159401 3.481398 2.707557 2.727011 1.092830 8.339594 6.284939 4.673870 3.969298 5.914512 5.357592 8.945653 9.553845 8.086086 7.779988 3.077284 2.460306 3.710759 3.107313 3.724898 2.482520 0.000000 6.683784 5.917727 7.432107 4.399715 6.426268 6.419854 4.763827 2.191202 2.812238 2.762930 3.475254 1.093928 6.945186 5.200088 4.132175 2.835500 5.128081 4.140285 7.502786 8.198002 6.649943 6.281231 2.570682 3.072952 3.785293 3.775412 4.343240 3.732364 1.766778 0.000000 6.798862 5.602748 7.448390 4.469561 6.507166 6.477164 4.655860 2.192343 2.832620 3.474123 2.750229 1.093664 7.223089 5.242492 4.157742 2.833552 5.163307 4.139485 8.069430 8.280239 7.471651 6.631621 3.781043 3.721161 4.344382 2.559227 3.775956 3.050281 1.765468 1.774968 0.000000 2.286691 5.915140 3.775450 5.963130 4.572813 2.544587 5.260635 2.735216 2.144442 2.894625 2.921428 4.229919 5.821165 3.437936 1.080363 3.356549 2.120802 3.822862 6.161441 7.027712 5.428428 5.927158 3.416183 3.797879 2.284889 3.454607 2.317048 3.818660 4.868903 4.645604 4.666124 0.000000 5.927608 3.622645 6.041937 2.398274 4.556770 5.278558 2.525155 2.814100 2.158828 3.953667 3.865410 2.506928 5.067345 3.430783 3.359586 1.080147 3.842102 2.113036 5.958356 6.139583 5.512449 4.404401 3.855080 4.691290 4.611352 3.697989 4.532431 4.616913 3.577139 2.317161 2.245803 4.276378 0.000000 3.688422 3.791221 1.850620 5.043240 1.014627 2.499249 3.942537 6.268130 4.762210 6.777886 6.848478 7.186868 2.092178 1.981281 3.949275 4.464326 2.560313 3.308178 2.607533 2.809136 3.164003 2.959360 6.686477 7.860240 6.482054 6.808443 6.555337 7.921882 8.205798 7.134821 7.209208 4.611790 5.388786 0.000000 6.536671 4.838038 5.125852 5.267951 3.384974 5.562197 4.808530 8.117859 6.720320 8.363463 9.198629 8.611038 2.133634 4.318626 6.388289 6.005201 5.306380 4.860693 1.094934 2.715461 2.163164 2.446530 7.802026 9.417459 8.309379 9.278459 9.165646 10.173114 9.635870 8.095015 8.738536 7.181478 6.562591 3.615970 0.000000 5.260741 5.051685 3.659632 5.898997 2.709644 4.323509 5.120330 7.847230 6.395990 8.061973 8.726173 8.626503 2.156872 3.787628 5.722534 5.960431 4.471421 4.795891 1.096284 2.753105 2.167618 3.036729 7.669268 9.147947 7.797238 8.830966 8.495053 9.743670 9.640480 8.298054 8.785631 6.361053 6.747100 2.439417 1.759130 0.000000 6.767420 2.514335 4.960537 4.303186 2.727404 5.532319 3.439197 7.879976 6.397264 8.748218 8.534038 8.275370 2.172712 3.733056 6.182900 5.433699 5.036747 4.068693 3.491901 1.090793 4.732880 2.505811 8.558307 9.781948 8.788218 8.177469 8.568066 9.589359 9.365592 8.084578 7.955267 7.110477 5.887521 3.210974 3.715496 3.760788 0.000000 7.401681 3.774554 5.590609 4.959491 3.410128 6.221224 4.361027 8.738567 7.256614 9.384032 9.601601 9.111310 2.158267 4.557871 7.021508 6.294657 5.840949 4.945452 2.770568 1.092685 4.194695 2.492997 9.008061 10.439583 9.412441 9.393685 9.632173 10.637551 10.198512 8.738705 8.936476 7.932377 6.733766 3.780559 2.492985 3.083842 1.773335 0.000000 6.305382 3.998587 4.277205 5.604879 2.715760 5.139370 4.674560 8.483073 6.950036 9.122265 9.138648 9.119674 2.163020 4.041382 6.416064 6.239563 5.085590 4.863608 2.790390 1.094335 4.225068 3.061790 8.904607 10.203265 8.971240 8.932898 8.986185 10.218214 10.198247 8.925652 8.968769 7.195585 6.900102 2.655863 3.074887 2.554055 1.774786 1.771012 0.000000 3.845964 5.051962 3.292762 5.182916 2.727202 3.168000 4.552444 5.786739 4.509592 5.736340 6.816690 6.642268 2.892893 2.831903 3.886289 4.387727 3.025795 3.679764 2.183741 4.295003 1.093474 3.210584 5.270838 6.798374 5.469614 7.148391 6.615124 7.739796 7.566400 6.288776 7.029414 4.450618 5.237480 2.747279 3.081013 2.506879 5.005208 4.803015 4.479990 0.000000 5.450830 6.049999 4.784214 5.997524 3.995924 4.856388 5.590755 7.241280 6.053407 7.045652 8.405467 7.924362 3.510354 4.388740 5.584869 5.778191 4.779632 5.039311 2.170520 4.703618 1.093234 3.736209 6.387392 8.050128 6.847436 8.770829 8.267050 9.274044 8.819698 7.387568 8.351397 6.132459 6.463425 4.027903 2.472468 2.532518 5.617056 4.833384 4.902078 1.763582 0.000000 5.414954 4.706119 4.825142 4.303820 3.305187 4.658023 4.050676 6.029251 4.831243 6.057902 7.294380 6.493747 2.797367 3.388323 4.705721 4.301494 4.061237 3.614581 2.176718 4.214517 1.094682 2.547879 5.373403 7.065347 6.096712 7.567271 7.350256 8.159759 7.439152 5.892090 6.832298 5.470683 4.848130 3.767769 2.549810 3.081583 4.892675 4.408347 4.760329 1.768714 1.769295 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:.5099,3.5472,-.4014;-1.7159,-2.3777,-1.3765;-1.4467,2.8473,-.9988;-.5581,-3.3294,.1846;-2.1134,.3296,-.4993;-.2798,2.6229,-.6282;-.866,-2.3422,-.487;3.6011,-.2989,.242;2.0917,-.1631,.0031;3.9988,.5675,1.4569;4.3603,.1905,-1.0099;4.0063,-1.7539,.526;-3.1304,-.417,.2786;-.7771,.1686,-.4278;1.528,1.0806,-.2491;1.2186,-1.2514,-.0147;.1586,1.2619,-.4599;-.1393,-1.0981,-.2616;-3.5451,.4317,1.493;-4.3211,-.7529,-.6138;-2.3894,.7646,2.4371;-2.6832,-1.3331,.6597;3.4706,.2405,2.3571;5.0738,.4795,1.6392;3.7726,1.624,1.2924;4.0917,-.4072,-1.8856;4.1405,1.2383,-1.2302;5.4386,.0995,-.8499;5.0826,-1.7986,.71;3.4992,-2.1495,1.4109;3.7865,-2.4095,-.3213;2.153,1.9612,-.2836;1.587,-2.2595,.1069;-2.3918,1.2878,-.6834;-4.3157,-.1313,2.0296;-4.0183,1.353,1.1336;-4.0178,-1.3697,-1.4608;-5.0758,-1.2957,-.0396;-4.7783,.165,-.9958;-1.6522,1.4157,1.9594;-2.7562,1.2812,3.328;-1.8737,-.1443,2.7629; 0.4196588 0.2332968 0.1777236 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= 1.46D-06 NBF= 588 NBsUse= 584 1.00D-06 EigRej= 6.14D-07 NBFU= 584 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 -1011.44824298486 -1011.44824298494 -0.000000000076 -1011.44824298 2 1.007310979147e+03 -5.992145598642e+03 2.156049066827e+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. PT490.100S 2023-02-18T03:18:12.000 -19.17713 -19.17700 -19.17342 -19.16971 -14.57152 -14.56674 -14.35030 -10.27602 -10.25154 -10.24923 -10.21596 -10.21182 -10.20835 -10.19855 -10.19284 -10.16503 -10.15533 -10.15305 -10.15304 -10.15257 -10.15234 -1.25261 -1.24419 -1.07639 -1.06776 -0.97522 -0.90094 -0.85202 -0.83734 -0.79783 -0.77615 -0.73584 -0.71764 -0.71396 -0.68265 -0.67920 -0.64138 -0.63824 -0.61907 -0.59322 -0.58416 -0.56418 -0.55454 -0.55269 -0.54664 -0.54257 -0.53717 -0.52122 -0.50447 -0.48714 -0.46345 -0.45281 -0.44079 -0.43743 -0.42796 -0.42116 -0.41815 -0.40908 -0.40383 -0.39124 -0.38047 -0.37692 -0.36824 -0.36243 -0.35454 -0.35040 -0.34573 -0.33969 -0.33792 -0.33618 -0.33557 -0.33460 -0.33236 -0.32716 -0.32200 -0.31518 -0.30796 -0.29124 -0.23201 -0.11737 -0.10657 -0.02295 -0.01541 0.00490 0.01663 0.02242 0.02605 0.03049 0.03667 0.03806 0.04354 0.05223 0.05444 0.05813 0.05917 0.06481 0.06837 0.06998 0.07600 0.07832 0.07966 0.08512 0.08882 0.09729 0.10018 0.10222 0.10590 0.10925 0.11298 0.11482 0.11708 0.12165 0.12317 0.12963 0.13193 0.13482 0.13849 0.14097 0.14746 0.15018 0.15356 0.15664 0.15941 0.16274 0.17063 0.17253 0.17633 0.17827 0.18195 0.18513 0.18890 0.19388 0.19603 0.19822 0.20006 0.20119 0.20369 0.20541 0.20909 0.21196 0.21644 0.22151 0.22385 0.22698 0.22912 0.23269 0.23449 0.23641 0.24037 0.24121 0.24343 0.24678 0.25040 0.25207 0.25737 0.25876 0.26108 0.26371 0.26384 0.27015 0.27505 0.27826 0.28044 0.28210 0.28428 0.28851 0.29045 0.29843 0.29980 0.30252 0.30911 0.31166 0.31187 0.31480 0.31956 0.32624 0.32655 0.32982 0.33416 0.33832 0.34016 0.34802 0.34962 0.35552 0.36050 0.36471 0.36806 0.37170 0.37791 0.38617 0.39328 0.39522 0.40678 0.40827 0.41579 0.41839 0.42431 0.42838 0.43283 0.43882 0.44500 0.45198 0.46180 0.46834 0.47592 0.48783 0.49607 0.50016 0.50980 0.51421 0.52233 0.52663 0.53438 0.53968 0.54733 0.55054 0.55488 0.56502 0.56909 0.57781 0.58965 0.59191 0.59537 0.60129 0.60657 0.61513 0.62321 0.63478 0.63769 0.64330 0.64796 0.66086 0.66353 0.66501 0.67177 0.67490 0.67851 0.68046 0.68609 0.69291 0.70112 0.70656 0.70849 0.71107 0.71806 0.72501 0.73162 0.73464 0.73921 0.74112 0.74781 0.74987 0.76078 0.76311 0.76434 0.76785 0.77426 0.78832 0.79978 0.80184 0.82136 0.82756 0.83933 0.84556 0.84918 0.85975 0.87092 0.88535 0.89422 0.89677 0.91355 0.92278 0.93523 0.94444 0.95192 0.95468 0.96595 0.96673 0.97729 0.98513 0.99069 1.00426 1.01375 1.02691 1.03658 1.04178 1.05185 1.06341 1.07545 1.08131 1.08870 1.09542 1.10650 1.11629 1.13361 1.13914 1.14944 1.15885 1.16822 1.17414 1.18147 1.18366 1.20089 1.21385 1.22564 1.23363 1.23596 1.24438 1.25389 1.25709 1.26967 1.28451 1.28901 1.30658 1.31275 1.32156 1.34016 1.36952 1.39451 1.40152 1.41748 1.42639 1.44187 1.44816 1.46127 1.46968 1.47333 1.48095 1.48790 1.49931 1.50372 1.50687 1.52040 1.52855 1.53049 1.53966 1.55086 1.55780 1.56436 1.57279 1.57591 1.57773 1.59025 1.59627 1.61047 1.62285 1.62451 1.63461 1.63930 1.64932 1.65243 1.65590 1.65864 1.66109 1.66895 1.67679 1.68350 1.69465 1.70184 1.70898 1.71210 1.71907 1.72699 1.73525 1.74620 1.75260 1.76549 1.77009 1.77391 1.77596 1.78264 1.78714 1.80601 1.81134 1.82045 1.82981 1.83694 1.84974 1.86169 1.87055 1.87564 1.90765 1.91819 1.92412 1.93557 1.94310 1.95144 1.96069 1.97622 1.98471 1.99461 2.00115 2.01395 2.03093 2.04746 2.06949 2.08558 2.09334 2.11367 2.12709 2.13048 2.14378 2.15243 2.16357 2.17312 2.18749 2.19810 2.20924 2.21432 2.21932 2.23766 2.24557 2.25598 2.26425 2.26923 2.28543 2.30638 2.31103 2.34357 2.34848 2.36642 2.37139 2.39523 2.40806 2.43739 2.44141 2.46658 2.47024 2.48503 2.48835 2.49853 2.50340 2.52379 2.52464 2.53561 2.54291 2.54656 2.55015 2.55422 2.55606 2.55999 2.56654 2.57865 2.59353 2.59834 2.60729 2.61998 2.62817 2.62916 2.64953 2.66341 2.66540 2.67404 2.68818 2.69598 2.71630 2.72772 2.73380 2.74396 2.75196 2.75988 2.76216 2.76341 2.77695 2.78553 2.79109 2.79852 2.80256 2.81764 2.83596 2.84583 2.85606 2.86199 2.86301 2.86411 2.87850 2.89273 2.90430 2.92288 2.92857 2.94218 2.94843 2.95517 2.96809 2.99613 3.01544 3.02958 3.05945 3.06401 3.07480 3.10207 3.11778 3.14908 3.15540 3.15997 3.17095 3.20052 3.22033 3.22633 3.24012 3.27262 3.28732 3.29335 3.30524 3.32917 3.33323 3.35482 3.37667 3.42262 3.45132 3.47207 3.54261 3.55656 3.59510 3.61218 3.63999 3.69464 3.73373 3.74376 3.78035 3.78108 3.79358 3.79441 3.80281 3.82208 3.82625 3.83112 3.83240 3.83556 3.84530 3.85279 3.86978 3.87186 3.88245 3.93434 4.04581 4.06950 4.10957 4.15735 4.23939 4.27698 4.28665 4.36472 4.42143 4.51266 4.53330 4.69817 4.74466 4.80789 4.83566 5.00271 5.03011 5.05034 5.08002 5.09586 5.11533 5.13405 5.19455 5.22707 5.70124 5.75295 6.22481 6.23432 23.58324 23.82267 23.83310 23.86537 23.90471 23.92789 23.97555 23.97969 23.98701 23.99579 24.00694 24.01107 24.06311 24.15531 35.37006 35.40161 35.67084 49.88014 49.88952 49.97797 49.98733 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 -0.123810 0.004218 -0.137239 -0.043903 0.016212 -0.144677 -0.289474 0.718624 0.920303 -0.657548 -0.650645 -0.600267 -0.095245 -0.015821 -0.485812 -0.466254 -0.161268 -0.064770 -0.379551 -0.506807 -0.525118 0.206851 0.155062 0.158380 0.159843 0.154306 0.159697 0.157767 0.167733 0.159713 0.158429 0.199422 0.201618 0.355316 0.169930 0.173886 0.162524 0.165177 0.162776 0.150176 0.161265 0.148982 -0.00000 2.5997 -0.9440 2.9598 4.0509 -106.6736 -164.3068 -130.7208 -5.8534 -7.4437 0.8784 27.2267 -30.4064 3.1796 -5.8534 -7.4437 0.8784 -12.4143 -28.6363 -1.3249 24.8486 0.0327 19.9417 -4.0658 3.4311 16.8421 4.1252 -5180.6187 -2924.8510 -902.3198 -2.4686 -15.2560 -42.2558 45.2015 -13.0244 -12.8572 -1337.9143 -1085.6468 -559.3220 -22.2351 -40.3713 -9.5818 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2023-02-18T00:00:00.000 0 Wavefunction butralin CONF6water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1011.448243 RMSD=8.868e-10 Dipole=-0.8832327,-0.3773472,-1.2718313 Quadrupole=21.7765602,-22.924067,1.1475068,1.18787,-3.0586539,1.3778765 PG=C01 [X(C14H21N3O4)] 0 -0.3220074418 3.5736961514 0.1346141423 0 1.3432932353 -2.4070631428 1.7052492592 0 1.4858604003 2.7924854348 1.0269045457 0 0.3390107175 -3.3780858829 0.0524187745 0 2.0381408995 0.2133149199 0.7523686501 0 0.3654747086 2.6180809187 0.5134749049 0 0.6226422176 -2.3730470136 0.708055519 0 -3.5580868646 -0.1076796853 -0.7240220225 0 -2.0876970241 -0.050425665 -0.2898746645 0 -3.7314627593 0.7069052535 -2.0244274317 0 -4.4404204426 0.5016094266 0.3865721621 0 -4.021270317 -1.5495595518 -0.985317639 0 3.0951980962 -0.6395218649 0.1588660352 0 0.7150552988 0.13034095 0.5085573428 0 -1.4781164737 1.1693667821 -0.0276977661 0 -1.3014301022 -1.1871214391 -0.0979818448 0 -0.1392983287 1.2787817223 0.3573447056 0 0.0193343626 -1.1025917013 0.3226482391 0 3.7238545152 0.1077857474 -1.0299486219 0 4.1317573749 -0.9934618259 1.2205850213 0 2.7285882101 0.4534539299 -2.1378973226 0 2.6404022413 -1.5477400324 -0.2318841583 0 -3.1127358408 0.2947432285 -2.8267190723 0 -4.7764766663 0.674073615 -2.3461026868 0 -3.4569183952 1.7555957123 -1.8851923442 0 -4.3315060383 -0.0577830275 1.3201653348 0 -4.1801557306 1.5452524071 0.5806539906 0 -5.491917763 0.4672721476 0.0867146126 0 -5.0643668232 -1.5392849982 -1.3110819868 0 -3.4301899667 -2.0279029165 -1.7717585469 0 -3.9607299686 -2.1653492453 -0.0835206134 0 -2.0401917138 2.0870205334 -0.1234435435 0 -1.7188960576 -2.1762544716 -0.2165416434 0 2.3550033907 1.1619642011 0.9230441872 0 4.5180674124 -0.5326034289 -1.4274520217 0 4.2076603318 1.0182632867 -0.6573888647 0 3.6776699578 -1.5385570805 2.0491414435 0 4.9166173268 -1.6149150261 0.7826918832 0 4.5965352716 -0.0839825453 1.6135205498 0 1.9812074898 1.1759622518 -1.7986507839 0 3.2443969657 0.8921787703 -2.9961646197 0 2.1991083846 -0.440125251 -2.4835804883 Gaussian 16 18-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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.16749999999985 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:-.322,3.5737,.1346;1.3433,-2.4071,1.7052;1.4859,2.7925,1.0269;.339,-3.3781,.0524;2.0381,.2133,.7524;.3655,2.6181,.5135;.6226,-2.373,.7081;-3.5581,-.1077,-.724;-2.0877,-.0504,-.2899;-3.7315,.7069,-2.0244;-4.4404,.5016,.3866;-4.0213,-1.5496,-.9853;3.0952,-.6395,.1589;.7151,.1303,.5086;-1.4781,1.1694,-.0277;-1.3014,-1.1871,-.098;-.1393,1.2788,.3573;.0193,-1.1026,.3226;3.7239,.1078,-1.0299;4.1318,-.9935,1.2206;2.7286,.4535,-2.1379;2.6404,-1.5477,-.2319;-3.1127,.2947,-2.8267;-4.7765,.6741,-2.3461;-3.4569,1.7556,-1.8852;-4.3315,-.0578,1.3202;-4.1802,1.5453,.5807;-5.4919,.4673,.0867;-5.0644,-1.5393,-1.3111;-3.4302,-2.0279,-1.7718;-3.9607,-2.1653,-.0835;-2.0402,2.087,-.1234;-1.7189,-2.1763,-.2165;2.355,1.162,.923;4.5181,-.5326,-1.4275;4.2077,1.0183,-.6574;3.6777,-1.5386,2.0491;4.9166,-1.6149,.7827;4.5965,-.084,1.6135;1.9812,1.176,-1.7987;3.2444,.8922,-2.9962;2.1991,-.4401,-2.4836; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/butralin/gaussian/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum butralin CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1817.3689022343 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 -0.0494559224 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.403874 0.000000 2.162142 5.245549 0.000000 6.983622 2.164097 6.351444 0.000000 4.152600 2.873530 2.651887 4.034245 0.000000 1.236676 5.256285 1.244705 6.013925 2.939010 0.000000 6.048550 1.230809 5.246860 1.233049 2.948706 5.001535 0.000000 4.976142 5.933974 6.076027 5.146434 5.796597 4.935130 4.966008 0.000000 4.053654 4.615837 4.752511 4.132723 4.263610 3.712728 3.706261 1.534213 0.000000 4.950185 7.025698 6.393804 6.129372 6.422037 5.184442 5.992562 1.544235 2.506829 0.000000 5.144174 6.606862 6.385839 6.164954 6.495281 5.252826 5.831089 1.543750 2.509508 2.521445 0.000000 6.417674 6.062426 7.295950 4.840708 6.545513 6.233710 5.011144 1.536825 2.543570 2.501074 2.503011 0.000000 5.424858 2.929961 3.888719 3.886854 1.482210 4.264870 3.069243 6.732648 5.235533 7.292663 7.624931 7.265084 0.000000 3.615526 2.874922 2.819546 3.557883 1.347918 2.512186 2.513024 4.453723 2.919861 5.149753 5.170266 5.242758 2.525877 0.000000 2.672776 4.873839 3.540037 4.897724 3.726473 2.406339 4.183684 2.538108 1.388603 3.046042 3.064762 3.844116 4.921594 2.485387 0.000000 4.866082 3.425560 4.987146 2.741166 3.719819 4.199049 2.399619 2.578686 1.395391 3.633674 3.597202 2.883792 4.438037 2.483910 2.364148 0.000000 2.312925 4.195280 2.319644 4.691287 2.456116 1.439755 3.746919 3.844443 2.445801 4.347819 4.370870 4.987180 3.765800 1.439341 1.397377 2.763793 0.000000 4.692498 2.316484 4.221173 2.313675 2.447826 3.741608 1.458278 3.857889 2.433479 4.780327 4.739933 4.270485 3.114835 1.427835 2.743519 1.388702 2.386903 0.000000 5.453232 4.412805 4.055475 4.977950 2.455488 4.467936 4.335056 7.291549 5.860620 7.545176 8.295602 7.920590 1.538492 3.379406 5.402959 5.272460 4.268462 4.125288 0.000000 6.471034 3.163653 4.622951 4.629900 2.461456 5.265751 3.805237 7.981216 6.469345 8.674767 8.741456 8.464462 1.525443 3.666575 6.140580 5.594251 4.914284 4.210727 2.538510 0.000000 4.919995 4.987121 4.126913 5.018791 2.981279 4.159290 4.530294 6.468091 5.183212 6.466017 7.600655 7.134500 2.569848 3.341024 4.760445 4.805600 3.890009 3.976886 1.528919 3.916868 0.000000 5.927841 2.484636 4.664233 2.954217 2.105418 4.804677 2.374021 6.382573 4.959862 6.992660 7.397322 6.704144 1.088295 2.659167 4.938275 3.960558 4.007886 2.715817 2.133434 2.154305 2.765039 0.000000 5.225820 6.906134 6.498940 5.804624 6.272801 5.352826 5.793512 2.186691 2.757794 1.093788 3.482927 2.760008 6.951619 5.079673 3.357301 3.594824 4.466310 4.656278 7.071231 8.397787 5.883938 6.574687 0.000000 5.865498 7.959802 7.421705 6.952777 7.500122 6.196452 6.911101 2.174111 3.461576 1.093895 2.758657 2.714151 8.364429 6.213023 4.061957 4.538066 5.401641 5.768758 8.620242 9.739536 7.511193 8.025987 1.772827 0.000000 4.148828 7.298016 5.829795 6.672189 6.287371 4.594363 6.357157 2.197805 2.771555 1.092938 2.775008 3.471645 7.269456 5.077091 2.776618 4.061999 4.032732 5.012796 7.416887 8.648189 6.326130 7.129009 1.771729 1.767304 0.000000 5.537983 6.153922 6.484735 5.869013 6.400648 5.465586 5.502609 2.186177 2.761695 3.482973 1.093791 2.763493 7.539428 5.114868 3.385921 3.530992 4.504224 4.584373 8.392811 8.515412 7.878102 7.296323 4.336626 3.764988 3.785177 0.000000 4.381649 6.884330 5.818803 6.703817 6.361663 4.670999 6.199691 2.195754 2.771713 2.773193 1.092976 3.472085 7.608017 5.096103 2.795067 4.026596 4.055786 4.971254 8.193518 8.714498 7.504218 7.533049 3.783299 3.111343 2.578316 1.771865 0.000000 6.031595 7.589570 7.414847 6.984818 7.563688 6.254370 6.770622 2.174297 3.463892 2.759266 1.093956 2.716554 8.658450 6.230408 4.076350 4.509026 5.420546 5.735332 9.290136 9.799721 8.516209 8.384295 3.765417 2.544253 3.112783 1.773031 1.768258 0.000000 7.121979 7.135082 8.193650 5.868289 7.600990 7.077844 6.092138 2.159401 3.481398 2.707557 2.727011 1.092830 8.339594 6.284939 4.673870 3.969298 5.914512 5.357592 8.945653 9.553845 8.086086 7.779988 3.077284 2.460306 3.710759 3.107313 3.724898 2.482520 0.000000 6.683784 5.917727 7.432107 4.399715 6.426268 6.419854 4.763827 2.191202 2.812238 2.762930 3.475254 1.093928 6.945186 5.200088 4.132175 2.835500 5.128081 4.140285 7.502786 8.198002 6.649943 6.281231 2.570682 3.072952 3.785293 3.775412 4.343240 3.732364 1.766778 0.000000 6.798862 5.602748 7.448390 4.469561 6.507166 6.477164 4.655860 2.192343 2.832620 3.474123 2.750229 1.093664 7.223089 5.242492 4.157742 2.833552 5.163307 4.139485 8.069430 8.280239 7.471651 6.631621 3.781043 3.721161 4.344382 2.559227 3.775956 3.050281 1.765468 1.774968 0.000000 2.286691 5.915140 3.775450 5.963130 4.572813 2.544587 5.260635 2.735216 2.144442 2.894625 2.921428 4.229919 5.821165 3.437936 1.080363 3.356549 2.120802 3.822862 6.161441 7.027712 5.428428 5.927158 3.416183 3.797879 2.284889 3.454607 2.317048 3.818660 4.868903 4.645604 4.666124 0.000000 5.927608 3.622645 6.041937 2.398274 4.556770 5.278558 2.525155 2.814100 2.158828 3.953667 3.865410 2.506928 5.067345 3.430783 3.359586 1.080147 3.842102 2.113036 5.958356 6.139583 5.512449 4.404401 3.855080 4.691290 4.611352 3.697989 4.532431 4.616913 3.577139 2.317161 2.245803 4.276378 0.000000 3.688422 3.791221 1.850620 5.043240 1.014627 2.499249 3.942537 6.268130 4.762210 6.777886 6.848478 7.186868 2.092178 1.981281 3.949275 4.464326 2.560313 3.308178 2.607533 2.809136 3.164003 2.959360 6.686477 7.860240 6.482054 6.808443 6.555337 7.921882 8.205798 7.134821 7.209208 4.611790 5.388786 0.000000 6.536671 4.838038 5.125852 5.267951 3.384974 5.562197 4.808530 8.117859 6.720320 8.363463 9.198629 8.611038 2.133634 4.318626 6.388289 6.005201 5.306380 4.860693 1.094934 2.715461 2.163164 2.446530 7.802026 9.417459 8.309379 9.278459 9.165646 10.173114 9.635870 8.095015 8.738536 7.181478 6.562591 3.615970 0.000000 5.260741 5.051685 3.659632 5.898997 2.709644 4.323509 5.120330 7.847230 6.395990 8.061973 8.726173 8.626503 2.156872 3.787628 5.722534 5.960431 4.471421 4.795891 1.096284 2.753105 2.167618 3.036729 7.669268 9.147947 7.797238 8.830966 8.495053 9.743670 9.640480 8.298054 8.785631 6.361053 6.747100 2.439417 1.759130 0.000000 6.767420 2.514335 4.960537 4.303186 2.727404 5.532319 3.439197 7.879976 6.397264 8.748218 8.534038 8.275370 2.172712 3.733056 6.182900 5.433699 5.036747 4.068693 3.491901 1.090793 4.732880 2.505811 8.558307 9.781948 8.788218 8.177469 8.568066 9.589359 9.365592 8.084578 7.955267 7.110477 5.887521 3.210974 3.715496 3.760788 0.000000 7.401681 3.774554 5.590609 4.959491 3.410128 6.221224 4.361027 8.738567 7.256614 9.384032 9.601601 9.111310 2.158267 4.557871 7.021508 6.294657 5.840949 4.945452 2.770568 1.092685 4.194695 2.492997 9.008061 10.439583 9.412441 9.393685 9.632173 10.637551 10.198512 8.738705 8.936476 7.932377 6.733766 3.780559 2.492985 3.083842 1.773335 0.000000 6.305382 3.998587 4.277205 5.604879 2.715760 5.139370 4.674560 8.483073 6.950036 9.122265 9.138648 9.119674 2.163020 4.041382 6.416064 6.239563 5.085590 4.863608 2.790390 1.094335 4.225068 3.061790 8.904607 10.203265 8.971240 8.932898 8.986185 10.218214 10.198247 8.925652 8.968769 7.195585 6.900102 2.655863 3.074887 2.554055 1.774786 1.771012 0.000000 3.845964 5.051962 3.292762 5.182916 2.727202 3.168000 4.552444 5.786739 4.509592 5.736340 6.816690 6.642268 2.892893 2.831903 3.886289 4.387727 3.025795 3.679764 2.183741 4.295003 1.093474 3.210584 5.270838 6.798374 5.469614 7.148391 6.615124 7.739796 7.566400 6.288776 7.029414 4.450618 5.237480 2.747279 3.081013 2.506879 5.005208 4.803015 4.479990 0.000000 5.450830 6.049999 4.784214 5.997524 3.995924 4.856388 5.590755 7.241280 6.053407 7.045652 8.405467 7.924362 3.510354 4.388740 5.584869 5.778191 4.779632 5.039311 2.170520 4.703618 1.093234 3.736209 6.387392 8.050128 6.847436 8.770829 8.267050 9.274044 8.819698 7.387568 8.351397 6.132459 6.463425 4.027903 2.472468 2.532518 5.617056 4.833384 4.902078 1.763582 0.000000 5.414954 4.706119 4.825142 4.303820 3.305187 4.658023 4.050676 6.029251 4.831243 6.057902 7.294380 6.493747 2.797367 3.388323 4.705721 4.301494 4.061237 3.614581 2.176718 4.214517 1.094682 2.547879 5.373403 7.065347 6.096712 7.567271 7.350256 8.159759 7.439152 5.892090 6.832298 5.470683 4.848130 3.767769 2.549810 3.081583 4.892675 4.408347 4.760329 1.768714 1.769295 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:.5099,3.5472,-.4014;-1.7159,-2.3777,-1.3765;-1.4467,2.8473,-.9988;-.5581,-3.3294,.1846;-2.1134,.3296,-.4993;-.2798,2.6229,-.6282;-.866,-2.3422,-.487;3.6011,-.2989,.242;2.0917,-.1631,.0031;3.9988,.5675,1.4569;4.3603,.1905,-1.0099;4.0063,-1.7539,.526;-3.1304,-.417,.2786;-.7771,.1686,-.4278;1.528,1.0806,-.2491;1.2186,-1.2514,-.0147;.1586,1.2619,-.4599;-.1393,-1.0981,-.2616;-3.5451,.4317,1.493;-4.3211,-.7529,-.6138;-2.3894,.7646,2.4371;-2.6832,-1.3331,.6597;3.4706,.2405,2.3571;5.0738,.4795,1.6392;3.7726,1.624,1.2924;4.0917,-.4072,-1.8856;4.1405,1.2383,-1.2302;5.4386,.0995,-.8499;5.0826,-1.7986,.71;3.4992,-2.1495,1.4109;3.7865,-2.4095,-.3213;2.153,1.9612,-.2836;1.587,-2.2595,.1069;-2.3918,1.2878,-.6834;-4.3157,-.1313,2.0296;-4.0183,1.353,1.1336;-4.0178,-1.3697,-1.4608;-5.0758,-1.2957,-.0396;-4.7783,.165,-.9958;-1.6522,1.4157,1.9594;-2.7562,1.2812,3.328;-1.8737,-.1443,2.7629; 0.4196588 0.2332968 0.1777236 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= 1.46D-06 NBF= 588 NBsUse= 584 1.00D-06 EigRej= 6.14D-07 NBFU= 584 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 -1011.44824298486 -1011.44824298 1 1.007310978854e+03 -5.992145599203e+03 2.156049067681e+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 2.5471 486.76 0.1335 0.000 79 80 0.67206 79 81 0.20934 -1011.35463838 2 Singlet-A 2.8732 431.52 0.0265 0.000 79 80 -0.20749 79 81 0.67308 3 Singlet-A 3.7233 333.00 0.0108 0.000 74 80 0.12920 75 81 0.15581 76 80 0.33481 76 81 -0.25737 77 80 -0.19317 78 80 0.44318 4 Singlet-A 3.7641 329.39 0.0254 0.000 74 80 0.10261 74 81 0.18648 75 80 0.19991 75 81 0.20661 76 80 -0.31272 77 80 0.11602 78 80 0.11620 78 81 0.46116 5 Singlet-A 4.2895 289.04 0.1221 0.000 76 80 -0.31445 76 81 0.13740 77 81 -0.16035 78 80 0.41665 78 81 -0.38112 6 Singlet-A 4.3417 285.57 0.0117 0.000 65 81 -0.17557 69 80 -0.14509 70 80 -0.18956 70 81 -0.11454 75 80 -0.17645 75 81 -0.18334 77 80 0.40312 77 81 0.24026 78 80 0.18946 78 81 0.10003 7 Singlet-A 4.4852 276.43 0.0028 0.000 65 80 0.18286 66 80 0.12038 69 80 -0.15441 69 81 0.14106 70 80 -0.17756 70 81 0.19078 72 80 0.16027 73 80 0.32425 73 81 -0.15888 75 80 0.13104 75 81 0.10053 76 80 0.11491 76 81 -0.10375 77 80 0.19159 77 81 -0.19331 78 80 -0.16832 8 Singlet-A 4.5965 269.74 0.0864 0.000 65 80 0.12459 69 81 0.15973 70 81 0.10763 72 80 0.18533 72 81 0.15551 74 80 -0.21830 74 81 -0.23054 75 80 -0.17929 75 81 -0.19400 77 80 -0.15040 78 80 0.16717 78 81 0.33702 9 Singlet-A 4.6626 265.91 0.0193 0.000 65 81 0.17405 69 80 0.15100 70 80 0.24852 72 81 0.15177 73 80 -0.16302 76 80 0.17283 77 80 0.44639 77 81 -0.10186 79 82 0.13162 10 Singlet-A 4.8000 258.30 0.0044 0.000 70 81 0.12575 72 80 0.13900 73 80 0.11639 75 80 0.20264 76 80 -0.16872 77 81 0.55932 PT12448.100S 2023-02-18T03:44:15.000 -19.17713 -19.17700 -19.17342 -19.16971 -14.57152 -14.56674 -14.35030 -10.27602 -10.25154 -10.24923 -10.21596 -10.21182 -10.20835 -10.19855 -10.19284 -10.16503 -10.15533 -10.15305 -10.15304 -10.15257 -10.15234 -1.25261 -1.24419 -1.07639 -1.06776 -0.97522 -0.90094 -0.85202 -0.83734 -0.79783 -0.77615 -0.73584 -0.71764 -0.71396 -0.68265 -0.67920 -0.64138 -0.63824 -0.61907 -0.59322 -0.58416 -0.56418 -0.55454 -0.55269 -0.54664 -0.54257 -0.53717 -0.52122 -0.50447 -0.48714 -0.46345 -0.45281 -0.44079 -0.43743 -0.42796 -0.42116 -0.41815 -0.40908 -0.40383 -0.39124 -0.38047 -0.37692 -0.36824 -0.36243 -0.35454 -0.35040 -0.34573 -0.33969 -0.33792 -0.33618 -0.33557 -0.33460 -0.33236 -0.32716 -0.32200 -0.31518 -0.30796 -0.29124 -0.23201 -0.11737 -0.10657 -0.02295 -0.01541 0.00490 0.01663 0.02242 0.02605 0.03049 0.03667 0.03806 0.04354 0.05223 0.05444 0.05813 0.05917 0.06481 0.06837 0.06998 0.07600 0.07832 0.07966 0.08512 0.08882 0.09729 0.10018 0.10222 0.10590 0.10925 0.11298 0.11482 0.11708 0.12165 0.12317 0.12963 0.13193 0.13482 0.13849 0.14097 0.14746 0.15018 0.15356 0.15664 0.15941 0.16274 0.17063 0.17253 0.17633 0.17827 0.18195 0.18513 0.18890 0.19388 0.19603 0.19822 0.20006 0.20119 0.20369 0.20541 0.20909 0.21196 0.21644 0.22151 0.22385 0.22698 0.22912 0.23269 0.23449 0.23641 0.24037 0.24121 0.24343 0.24678 0.25040 0.25207 0.25737 0.25876 0.26108 0.26371 0.26384 0.27015 0.27505 0.27826 0.28044 0.28210 0.28428 0.28851 0.29045 0.29843 0.29980 0.30252 0.30911 0.31166 0.31187 0.31480 0.31956 0.32624 0.32655 0.32982 0.33416 0.33832 0.34016 0.34802 0.34962 0.35552 0.36050 0.36471 0.36806 0.37170 0.37791 0.38617 0.39328 0.39522 0.40678 0.40827 0.41579 0.41839 0.42431 0.42838 0.43283 0.43882 0.44500 0.45198 0.46180 0.46834 0.47592 0.48783 0.49607 0.50016 0.50980 0.51421 0.52233 0.52663 0.53438 0.53968 0.54733 0.55054 0.55488 0.56502 0.56909 0.57781 0.58965 0.59191 0.59537 0.60129 0.60657 0.61513 0.62321 0.63478 0.63769 0.64330 0.64796 0.66086 0.66353 0.66501 0.67177 0.67490 0.67851 0.68046 0.68609 0.69291 0.70112 0.70656 0.70849 0.71107 0.71806 0.72501 0.73162 0.73464 0.73921 0.74112 0.74781 0.74987 0.76078 0.76311 0.76434 0.76785 0.77426 0.78832 0.79978 0.80184 0.82136 0.82756 0.83933 0.84556 0.84918 0.85975 0.87092 0.88535 0.89422 0.89677 0.91355 0.92278 0.93523 0.94444 0.95192 0.95468 0.96595 0.96673 0.97729 0.98513 0.99069 1.00426 1.01375 1.02691 1.03658 1.04178 1.05185 1.06341 1.07545 1.08131 1.08870 1.09542 1.10650 1.11629 1.13361 1.13914 1.14944 1.15885 1.16822 1.17414 1.18147 1.18366 1.20089 1.21385 1.22564 1.23363 1.23596 1.24438 1.25389 1.25709 1.26967 1.28451 1.28901 1.30658 1.31275 1.32156 1.34016 1.36952 1.39451 1.40152 1.41748 1.42639 1.44187 1.44816 1.46127 1.46968 1.47333 1.48095 1.48790 1.49931 1.50372 1.50687 1.52040 1.52855 1.53049 1.53966 1.55086 1.55780 1.56436 1.57279 1.57591 1.57773 1.59025 1.59627 1.61047 1.62285 1.62451 1.63461 1.63930 1.64932 1.65243 1.65590 1.65864 1.66109 1.66895 1.67679 1.68350 1.69465 1.70184 1.70898 1.71210 1.71907 1.72699 1.73525 1.74620 1.75260 1.76549 1.77009 1.77391 1.77596 1.78264 1.78714 1.80601 1.81134 1.82045 1.82981 1.83694 1.84974 1.86169 1.87055 1.87564 1.90765 1.91819 1.92412 1.93557 1.94310 1.95144 1.96069 1.97622 1.98471 1.99461 2.00115 2.01395 2.03093 2.04746 2.06949 2.08558 2.09334 2.11367 2.12709 2.13048 2.14378 2.15243 2.16357 2.17312 2.18749 2.19810 2.20924 2.21432 2.21932 2.23766 2.24557 2.25598 2.26425 2.26923 2.28543 2.30638 2.31103 2.34357 2.34848 2.36642 2.37139 2.39523 2.40806 2.43739 2.44141 2.46658 2.47024 2.48503 2.48835 2.49853 2.50340 2.52379 2.52464 2.53561 2.54291 2.54656 2.55015 2.55422 2.55606 2.55999 2.56654 2.57865 2.59353 2.59834 2.60729 2.61998 2.62817 2.62916 2.64953 2.66341 2.66540 2.67404 2.68818 2.69598 2.71630 2.72772 2.73380 2.74396 2.75196 2.75988 2.76216 2.76341 2.77695 2.78553 2.79109 2.79852 2.80256 2.81764 2.83596 2.84583 2.85606 2.86199 2.86301 2.86411 2.87850 2.89273 2.90430 2.92288 2.92857 2.94218 2.94843 2.95517 2.96809 2.99613 3.01544 3.02958 3.05945 3.06401 3.07480 3.10207 3.11778 3.14908 3.15540 3.15997 3.17095 3.20052 3.22033 3.22633 3.24012 3.27262 3.28732 3.29335 3.30524 3.32917 3.33323 3.35482 3.37667 3.42262 3.45132 3.47207 3.54261 3.55656 3.59510 3.61218 3.63999 3.69464 3.73373 3.74376 3.78035 3.78108 3.79358 3.79441 3.80281 3.82208 3.82625 3.83112 3.83240 3.83556 3.84530 3.85279 3.86978 3.87186 3.88245 3.93434 4.04581 4.06950 4.10957 4.15735 4.23939 4.27698 4.28665 4.36472 4.42143 4.51266 4.53330 4.69817 4.74466 4.80789 4.83566 5.00271 5.03011 5.05034 5.08002 5.09586 5.11533 5.13405 5.19455 5.22707 5.70124 5.75295 6.22481 6.23432 23.58324 23.82267 23.83310 23.86537 23.90471 23.92789 23.97555 23.97969 23.98701 23.99579 24.00694 24.01107 24.06311 24.15531 35.37006 35.40161 35.67084 49.88014 49.88952 49.97797 49.98733 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 -0.123810 0.004218 -0.137239 -0.043903 0.016212 -0.144677 -0.289474 0.718624 0.920303 -0.657548 -0.650645 -0.600267 -0.095245 -0.015821 -0.485812 -0.466254 -0.161268 -0.064770 -0.379551 -0.506807 -0.525118 0.206851 0.155062 0.158380 0.159843 0.154306 0.159697 0.157767 0.167733 0.159713 0.158429 0.199422 0.201618 0.355316 0.169930 0.173886 0.162524 0.165177 0.162776 0.150176 0.161265 0.148982 -0.00000 2.5997 -0.9440 2.9598 4.0509 -106.6736 -164.3068 -130.7208 -5.8534 -7.4437 0.8784 27.2267 -30.4064 3.1796 -5.8534 -7.4437 0.8784 -12.4143 -28.6363 -1.3249 24.8486 0.0327 19.9417 -4.0658 3.4311 16.8421 4.1252 -5180.6187 -2924.8509 -902.3198 -2.4686 -15.2560 -42.2558 45.2015 -13.0244 -12.8572 -1337.9143 -1085.6468 -559.3220 -22.2351 -40.3713 -9.5818 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2023-02-18T00:00:00.000 0 Electronic spectrum butralin CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1011.448243 RMSD=4.351e-09 PG=C01 [X(C14H21N3O4)] 0 -0.3220074418 3.5736961514 0.1346141423 0 1.3432932353 -2.4070631428 1.7052492592 0 1.4858604003 2.7924854348 1.0269045457 0 0.3390107175 -3.3780858829 0.0524187745 0 2.0381408995 0.2133149199 0.7523686501 0 0.3654747086 2.6180809187 0.5134749049 0 0.6226422176 -2.3730470136 0.708055519 0 -3.5580868646 -0.1076796853 -0.7240220225 0 -2.0876970241 -0.050425665 -0.2898746645 0 -3.7314627593 0.7069052535 -2.0244274317 0 -4.4404204426 0.5016094266 0.3865721621 0 -4.021270317 -1.5495595518 -0.985317639 0 3.0951980962 -0.6395218649 0.1588660352 0 0.7150552988 0.13034095 0.5085573428 0 -1.4781164737 1.1693667821 -0.0276977661 0 -1.3014301022 -1.1871214391 -0.0979818448 0 -0.1392983287 1.2787817223 0.3573447056 0 0.0193343626 -1.1025917013 0.3226482391 0 3.7238545152 0.1077857474 -1.0299486219 0 4.1317573749 -0.9934618259 1.2205850213 0 2.7285882101 0.4534539299 -2.1378973226 0 2.6404022413 -1.5477400324 -0.2318841583 0 -3.1127358408 0.2947432285 -2.8267190723 0 -4.7764766663 0.674073615 -2.3461026868 0 -3.4569183952 1.7555957123 -1.8851923442 0 -4.3315060383 -0.0577830275 1.3201653348 0 -4.1801557306 1.5452524071 0.5806539906 0 -5.491917763 0.4672721476 0.0867146126 0 -5.0643668232 -1.5392849982 -1.3110819868 0 -3.4301899667 -2.0279029165 -1.7717585469 0 -3.9607299686 -2.1653492453 -0.0835206134 0 -2.0401917138 2.0870205334 -0.1234435435 0 -1.7188960576 -2.1762544716 -0.2165416434 0 2.3550033907 1.1619642011 0.9230441872 0 4.5180674124 -0.5326034289 -1.4274520217 0 4.2076603318 1.0182632867 -0.6573888647 0 3.6776699578 -1.5385570805 2.0491414435 0 4.9166173268 -1.6149150261 0.7826918832 0 4.5965352716 -0.0839825453 1.6135205498 0 1.9812074898 1.1759622518 -1.7986507839 0 3.2443969657 0.8921787703 -2.9961646197 0 2.1991083846 -0.440125251 -2.4835804883 Gaussian 16 18-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.16749999999985 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:-.322,3.5737,.1346;1.3433,-2.4071,1.7052;1.4859,2.7925,1.0269;.339,-3.3781,.0524;2.0381,.2133,.7524;.3655,2.6181,.5135;.6226,-2.373,.7081;-3.5581,-.1077,-.724;-2.0877,-.0504,-.2899;-3.7315,.7069,-2.0244;-4.4404,.5016,.3866;-4.0213,-1.5496,-.9853;3.0952,-.6395,.1589;.7151,.1303,.5086;-1.4781,1.1694,-.0277;-1.3014,-1.1871,-.098;-.1393,1.2788,.3573;.0193,-1.1026,.3226;3.7239,.1078,-1.0299;4.1318,-.9935,1.2206;2.7286,.4535,-2.1379;2.6404,-1.5477,-.2319;-3.1127,.2947,-2.8267;-4.7765,.6741,-2.3461;-3.4569,1.7556,-1.8852;-4.3315,-.0578,1.3202;-4.1802,1.5453,.5807;-5.4919,.4673,.0867;-5.0644,-1.5393,-1.3111;-3.4302,-2.0279,-1.7718;-3.9607,-2.1653,-.0835;-2.0402,2.087,-.1234;-1.7189,-2.1763,-.2165;2.355,1.162,.923;4.5181,-.5326,-1.4275;4.2077,1.0183,-.6574;3.6777,-1.5386,2.0491;4.9166,-1.6149,.7827;4.5965,-.084,1.6135;1.9812,1.176,-1.7987;3.2444,.8922,-2.9962;2.1991,-.4401,-2.4836; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/butralin/gaussian/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point butralin CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1817.3689022343 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 -0.0494559224 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.403874 0.000000 2.162142 5.245549 0.000000 6.983622 2.164097 6.351444 0.000000 4.152600 2.873530 2.651887 4.034245 0.000000 1.236676 5.256285 1.244705 6.013925 2.939010 0.000000 6.048550 1.230809 5.246860 1.233049 2.948706 5.001535 0.000000 4.976142 5.933974 6.076027 5.146434 5.796597 4.935130 4.966008 0.000000 4.053654 4.615837 4.752511 4.132723 4.263610 3.712728 3.706261 1.534213 0.000000 4.950185 7.025698 6.393804 6.129372 6.422037 5.184442 5.992562 1.544235 2.506829 0.000000 5.144174 6.606862 6.385839 6.164954 6.495281 5.252826 5.831089 1.543750 2.509508 2.521445 0.000000 6.417674 6.062426 7.295950 4.840708 6.545513 6.233710 5.011144 1.536825 2.543570 2.501074 2.503011 0.000000 5.424858 2.929961 3.888719 3.886854 1.482210 4.264870 3.069243 6.732648 5.235533 7.292663 7.624931 7.265084 0.000000 3.615526 2.874922 2.819546 3.557883 1.347918 2.512186 2.513024 4.453723 2.919861 5.149753 5.170266 5.242758 2.525877 0.000000 2.672776 4.873839 3.540037 4.897724 3.726473 2.406339 4.183684 2.538108 1.388603 3.046042 3.064762 3.844116 4.921594 2.485387 0.000000 4.866082 3.425560 4.987146 2.741166 3.719819 4.199049 2.399619 2.578686 1.395391 3.633674 3.597202 2.883792 4.438037 2.483910 2.364148 0.000000 2.312925 4.195280 2.319644 4.691287 2.456116 1.439755 3.746919 3.844443 2.445801 4.347819 4.370870 4.987180 3.765800 1.439341 1.397377 2.763793 0.000000 4.692498 2.316484 4.221173 2.313675 2.447826 3.741608 1.458278 3.857889 2.433479 4.780327 4.739933 4.270485 3.114835 1.427835 2.743519 1.388702 2.386903 0.000000 5.453232 4.412805 4.055475 4.977950 2.455488 4.467936 4.335056 7.291549 5.860620 7.545176 8.295602 7.920590 1.538492 3.379406 5.402959 5.272460 4.268462 4.125288 0.000000 6.471034 3.163653 4.622951 4.629900 2.461456 5.265751 3.805237 7.981216 6.469345 8.674767 8.741456 8.464462 1.525443 3.666575 6.140580 5.594251 4.914284 4.210727 2.538510 0.000000 4.919995 4.987121 4.126913 5.018791 2.981279 4.159290 4.530294 6.468091 5.183212 6.466017 7.600655 7.134500 2.569848 3.341024 4.760445 4.805600 3.890009 3.976886 1.528919 3.916868 0.000000 5.927841 2.484636 4.664233 2.954217 2.105418 4.804677 2.374021 6.382573 4.959862 6.992660 7.397322 6.704144 1.088295 2.659167 4.938275 3.960558 4.007886 2.715817 2.133434 2.154305 2.765039 0.000000 5.225820 6.906134 6.498940 5.804624 6.272801 5.352826 5.793512 2.186691 2.757794 1.093788 3.482927 2.760008 6.951619 5.079673 3.357301 3.594824 4.466310 4.656278 7.071231 8.397787 5.883938 6.574687 0.000000 5.865498 7.959802 7.421705 6.952777 7.500122 6.196452 6.911101 2.174111 3.461576 1.093895 2.758657 2.714151 8.364429 6.213023 4.061957 4.538066 5.401641 5.768758 8.620242 9.739536 7.511193 8.025987 1.772827 0.000000 4.148828 7.298016 5.829795 6.672189 6.287371 4.594363 6.357157 2.197805 2.771555 1.092938 2.775008 3.471645 7.269456 5.077091 2.776618 4.061999 4.032732 5.012796 7.416887 8.648189 6.326130 7.129009 1.771729 1.767304 0.000000 5.537983 6.153922 6.484735 5.869013 6.400648 5.465586 5.502609 2.186177 2.761695 3.482973 1.093791 2.763493 7.539428 5.114868 3.385921 3.530992 4.504224 4.584373 8.392811 8.515412 7.878102 7.296323 4.336626 3.764988 3.785177 0.000000 4.381649 6.884330 5.818803 6.703817 6.361663 4.670999 6.199691 2.195754 2.771713 2.773193 1.092976 3.472085 7.608017 5.096103 2.795067 4.026596 4.055786 4.971254 8.193518 8.714498 7.504218 7.533049 3.783299 3.111343 2.578316 1.771865 0.000000 6.031595 7.589570 7.414847 6.984818 7.563688 6.254370 6.770622 2.174297 3.463892 2.759266 1.093956 2.716554 8.658450 6.230408 4.076350 4.509026 5.420546 5.735332 9.290136 9.799721 8.516209 8.384295 3.765417 2.544253 3.112783 1.773031 1.768258 0.000000 7.121979 7.135082 8.193650 5.868289 7.600990 7.077844 6.092138 2.159401 3.481398 2.707557 2.727011 1.092830 8.339594 6.284939 4.673870 3.969298 5.914512 5.357592 8.945653 9.553845 8.086086 7.779988 3.077284 2.460306 3.710759 3.107313 3.724898 2.482520 0.000000 6.683784 5.917727 7.432107 4.399715 6.426268 6.419854 4.763827 2.191202 2.812238 2.762930 3.475254 1.093928 6.945186 5.200088 4.132175 2.835500 5.128081 4.140285 7.502786 8.198002 6.649943 6.281231 2.570682 3.072952 3.785293 3.775412 4.343240 3.732364 1.766778 0.000000 6.798862 5.602748 7.448390 4.469561 6.507166 6.477164 4.655860 2.192343 2.832620 3.474123 2.750229 1.093664 7.223089 5.242492 4.157742 2.833552 5.163307 4.139485 8.069430 8.280239 7.471651 6.631621 3.781043 3.721161 4.344382 2.559227 3.775956 3.050281 1.765468 1.774968 0.000000 2.286691 5.915140 3.775450 5.963130 4.572813 2.544587 5.260635 2.735216 2.144442 2.894625 2.921428 4.229919 5.821165 3.437936 1.080363 3.356549 2.120802 3.822862 6.161441 7.027712 5.428428 5.927158 3.416183 3.797879 2.284889 3.454607 2.317048 3.818660 4.868903 4.645604 4.666124 0.000000 5.927608 3.622645 6.041937 2.398274 4.556770 5.278558 2.525155 2.814100 2.158828 3.953667 3.865410 2.506928 5.067345 3.430783 3.359586 1.080147 3.842102 2.113036 5.958356 6.139583 5.512449 4.404401 3.855080 4.691290 4.611352 3.697989 4.532431 4.616913 3.577139 2.317161 2.245803 4.276378 0.000000 3.688422 3.791221 1.850620 5.043240 1.014627 2.499249 3.942537 6.268130 4.762210 6.777886 6.848478 7.186868 2.092178 1.981281 3.949275 4.464326 2.560313 3.308178 2.607533 2.809136 3.164003 2.959360 6.686477 7.860240 6.482054 6.808443 6.555337 7.921882 8.205798 7.134821 7.209208 4.611790 5.388786 0.000000 6.536671 4.838038 5.125852 5.267951 3.384974 5.562197 4.808530 8.117859 6.720320 8.363463 9.198629 8.611038 2.133634 4.318626 6.388289 6.005201 5.306380 4.860693 1.094934 2.715461 2.163164 2.446530 7.802026 9.417459 8.309379 9.278459 9.165646 10.173114 9.635870 8.095015 8.738536 7.181478 6.562591 3.615970 0.000000 5.260741 5.051685 3.659632 5.898997 2.709644 4.323509 5.120330 7.847230 6.395990 8.061973 8.726173 8.626503 2.156872 3.787628 5.722534 5.960431 4.471421 4.795891 1.096284 2.753105 2.167618 3.036729 7.669268 9.147947 7.797238 8.830966 8.495053 9.743670 9.640480 8.298054 8.785631 6.361053 6.747100 2.439417 1.759130 0.000000 6.767420 2.514335 4.960537 4.303186 2.727404 5.532319 3.439197 7.879976 6.397264 8.748218 8.534038 8.275370 2.172712 3.733056 6.182900 5.433699 5.036747 4.068693 3.491901 1.090793 4.732880 2.505811 8.558307 9.781948 8.788218 8.177469 8.568066 9.589359 9.365592 8.084578 7.955267 7.110477 5.887521 3.210974 3.715496 3.760788 0.000000 7.401681 3.774554 5.590609 4.959491 3.410128 6.221224 4.361027 8.738567 7.256614 9.384032 9.601601 9.111310 2.158267 4.557871 7.021508 6.294657 5.840949 4.945452 2.770568 1.092685 4.194695 2.492997 9.008061 10.439583 9.412441 9.393685 9.632173 10.637551 10.198512 8.738705 8.936476 7.932377 6.733766 3.780559 2.492985 3.083842 1.773335 0.000000 6.305382 3.998587 4.277205 5.604879 2.715760 5.139370 4.674560 8.483073 6.950036 9.122265 9.138648 9.119674 2.163020 4.041382 6.416064 6.239563 5.085590 4.863608 2.790390 1.094335 4.225068 3.061790 8.904607 10.203265 8.971240 8.932898 8.986185 10.218214 10.198247 8.925652 8.968769 7.195585 6.900102 2.655863 3.074887 2.554055 1.774786 1.771012 0.000000 3.845964 5.051962 3.292762 5.182916 2.727202 3.168000 4.552444 5.786739 4.509592 5.736340 6.816690 6.642268 2.892893 2.831903 3.886289 4.387727 3.025795 3.679764 2.183741 4.295003 1.093474 3.210584 5.270838 6.798374 5.469614 7.148391 6.615124 7.739796 7.566400 6.288776 7.029414 4.450618 5.237480 2.747279 3.081013 2.506879 5.005208 4.803015 4.479990 0.000000 5.450830 6.049999 4.784214 5.997524 3.995924 4.856388 5.590755 7.241280 6.053407 7.045652 8.405467 7.924362 3.510354 4.388740 5.584869 5.778191 4.779632 5.039311 2.170520 4.703618 1.093234 3.736209 6.387392 8.050128 6.847436 8.770829 8.267050 9.274044 8.819698 7.387568 8.351397 6.132459 6.463425 4.027903 2.472468 2.532518 5.617056 4.833384 4.902078 1.763582 0.000000 5.414954 4.706119 4.825142 4.303820 3.305187 4.658023 4.050676 6.029251 4.831243 6.057902 7.294380 6.493747 2.797367 3.388323 4.705721 4.301494 4.061237 3.614581 2.176718 4.214517 1.094682 2.547879 5.373403 7.065347 6.096712 7.567271 7.350256 8.159759 7.439152 5.892090 6.832298 5.470683 4.848130 3.767769 2.549810 3.081583 4.892675 4.408347 4.760329 1.768714 1.769295 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:.5099,3.5472,-.4014;-1.7159,-2.3777,-1.3765;-1.4467,2.8473,-.9988;-.5581,-3.3294,.1846;-2.1134,.3296,-.4993;-.2798,2.6229,-.6282;-.866,-2.3422,-.487;3.6011,-.2989,.242;2.0917,-.1631,.0031;3.9988,.5675,1.4569;4.3603,.1905,-1.0099;4.0063,-1.7539,.526;-3.1304,-.417,.2786;-.7771,.1686,-.4278;1.528,1.0806,-.2491;1.2186,-1.2514,-.0147;.1586,1.2619,-.4599;-.1393,-1.0981,-.2616;-3.5451,.4317,1.493;-4.3211,-.7529,-.6138;-2.3894,.7646,2.4371;-2.6832,-1.3331,.6597;3.4706,.2405,2.3571;5.0738,.4795,1.6392;3.7726,1.624,1.2924;4.0917,-.4072,-1.8856;4.1405,1.2383,-1.2302;5.4386,.0995,-.8499;5.0826,-1.7986,.71;3.4992,-2.1495,1.4109;3.7865,-2.4095,-.3213;2.153,1.9612,-.2836;1.587,-2.2595,.1069;-2.3918,1.2878,-.6834;-4.3157,-.1313,2.0296;-4.0183,1.353,1.1336;-4.0178,-1.3697,-1.4608;-5.0758,-1.2957,-.0396;-4.7783,.165,-.9958;-1.6522,1.4157,1.9594;-2.7562,1.2812,3.328;-1.8737,-.1443,2.7629; 0.4196588 0.2332968 0.1777236 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= 1.29D-06 NBF= 1008 NBsUse= 1002 1.00D-06 EigRej= 8.71D-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 -1011.45375558482 -1011.51367719972 -0.059921614905 -1011.51346063265 0.000216567071 -1011.51404059302 -0.000579960370 -1011.51406656960 -0.000025976577 -1011.51406877289 -0.000002203291 -1011.51406900516 -0.000000232272 -1011.51406908741 -0.000000082247 -1011.51406910063 -0.000000013218 -1011.51406910087 -0.000000000244 -1011.51406910099 -0.000000000124 -1011.51406910119 -0.000000000197 -1011.51406910125 -0.000000000058 -1011.51406910099 0.000000000261 -1011.51406910 14 1.006990242711e+03 -5.992329605008e+03 2.156487983513e+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. PT15905.200S 2023-02-18T04:17:26.000 -19.17537 -19.17523 -19.17182 -19.16815 -14.56861 -14.56401 -14.34794 -10.27287 -10.24847 -10.24627 -10.21401 -10.20937 -10.20589 -10.19632 -10.19142 -10.16375 -10.15393 -10.15178 -10.15176 -10.15138 -10.15095 -1.24638 -1.23807 -1.07095 -1.06239 -0.97165 -0.89768 -0.84816 -0.83527 -0.79617 -0.77359 -0.73451 -0.71506 -0.71159 -0.68206 -0.67818 -0.63978 -0.63608 -0.61732 -0.59125 -0.58209 -0.56168 -0.55189 -0.55023 -0.54407 -0.54058 -0.53452 -0.51893 -0.50211 -0.48548 -0.46174 -0.45154 -0.43992 -0.43647 -0.42712 -0.42013 -0.41734 -0.40811 -0.40163 -0.39069 -0.37978 -0.37636 -0.36767 -0.36216 -0.35297 -0.34950 -0.34517 -0.33887 -0.33675 -0.33502 -0.33444 -0.33345 -0.33104 -0.32623 -0.32088 -0.31384 -0.30675 -0.28987 -0.23076 -0.11516 -0.10399 -0.02167 -0.01393 0.00374 0.01539 0.02099 0.02476 0.02915 0.03568 0.03732 0.04194 0.05116 0.05342 0.05594 0.05753 0.06274 0.06769 0.06828 0.07501 0.07662 0.07825 0.08357 0.08657 0.09582 0.09810 0.10035 0.10443 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0.54302 0.54939 0.55322 0.56096 0.56214 0.56980 0.57754 0.57955 0.58374 0.58535 0.58765 0.59267 0.59509 0.60250 0.60619 0.61076 0.61346 0.61587 0.62342 0.62614 0.62750 0.63165 0.63337 0.63561 0.64173 0.65011 0.65258 0.65780 0.66102 0.66298 0.66850 0.67235 0.67597 0.67888 0.68508 0.69011 0.69357 0.69942 0.70390 0.70814 0.71199 0.71441 0.71835 0.72413 0.72719 0.73436 0.74114 0.74559 0.74694 0.75362 0.75947 0.76255 0.76543 0.76876 0.77854 0.78322 0.78741 0.79057 0.79456 0.80125 0.80620 0.80999 0.81996 0.83012 0.83224 0.83713 0.84105 0.84624 0.85200 0.85605 0.85941 0.86372 0.86688 0.87671 0.88256 0.88648 0.89067 0.89690 0.90328 0.90562 0.92230 0.93156 0.93601 0.93758 0.94407 0.95566 0.96365 0.96877 0.98181 0.98837 0.98996 0.99425 1.00460 1.00616 1.01061 1.01387 1.01892 1.01997 1.03023 1.03576 1.04251 1.04568 1.05214 1.05437 1.05944 1.06322 1.06520 1.07085 1.07900 1.08057 1.08188 1.09039 1.09744 1.10387 1.10851 1.10974 1.11820 1.12338 1.12523 1.13187 1.13938 1.14314 1.15136 1.15451 1.16014 1.16282 1.16893 1.17514 1.17726 1.17960 1.18221 1.18661 1.18905 1.19596 1.20361 1.21044 1.21334 1.21474 1.21980 1.22496 1.22682 1.23069 1.23628 1.24561 1.24998 1.25705 1.25931 1.26227 1.26734 1.27080 1.28210 1.28585 1.28784 1.29808 1.29894 1.30639 1.31004 1.32088 1.32411 1.33029 1.33841 1.34119 1.34446 1.35035 1.35216 1.35949 1.36361 1.37313 1.37753 1.38281 1.38686 1.39292 1.40351 1.40734 1.40861 1.41127 1.41554 1.42575 1.42989 1.43291 1.43392 1.44002 1.44584 1.45409 1.46099 1.46246 1.46465 1.47533 1.47839 1.48125 1.48788 1.49802 1.50457 1.50557 1.50642 1.51645 1.52011 1.52418 1.52539 1.53559 1.54041 1.54756 1.54948 1.55204 1.55739 1.56722 1.57021 1.57494 1.58080 1.58263 1.59031 1.60340 1.60745 1.61460 1.61920 1.62496 1.63074 1.63544 1.64497 1.65615 1.65755 1.67166 1.68087 1.68880 1.69706 1.70819 1.70901 1.72014 1.73067 1.73453 1.73946 1.74808 1.75583 1.76000 1.77053 1.78722 1.79834 1.80958 1.81594 1.82391 1.83474 1.83806 1.84521 1.85372 1.85752 1.87018 1.87650 1.88877 1.90096 1.90340 1.91219 1.92379 1.92896 1.93917 1.94926 1.95822 1.96631 1.98319 1.98798 1.99678 2.00448 2.01574 2.04430 2.04845 2.06418 2.07050 2.08310 2.09430 2.10183 2.10951 2.11232 2.11459 2.12827 2.13528 2.13934 2.15129 2.16077 2.16585 2.17286 2.18150 2.18815 2.19359 2.20547 2.21269 2.22242 2.22598 2.23977 2.25949 2.26480 2.27088 2.29153 2.30632 2.32096 2.33563 2.35467 2.35976 2.36791 2.37701 2.37915 2.39607 2.39953 2.40549 2.41740 2.42858 2.44644 2.46043 2.47177 2.49489 2.49912 2.50616 2.51828 2.53435 2.54864 2.56402 2.57802 2.60758 2.62010 2.63144 2.64954 2.66427 2.67666 2.68330 2.68622 2.72294 2.72795 2.74560 2.75444 2.77033 2.78140 2.79133 2.80738 2.81015 2.82146 2.83237 2.84204 2.84672 2.86425 2.87019 2.87862 2.88656 2.89111 2.89751 2.90739 2.91450 2.93004 2.93689 2.94106 2.94390 2.95189 2.96135 2.97587 2.97981 2.98690 2.99164 2.99660 3.01184 3.01387 3.02737 3.03095 3.03479 3.04512 3.05070 3.07139 3.08017 3.08778 3.09623 3.10008 3.11718 3.13154 3.13385 3.15312 3.15636 3.16541 3.17035 3.17993 3.18336 3.18918 3.19637 3.19905 3.20553 3.20862 3.21408 3.22622 3.23491 3.23803 3.24742 3.25646 3.26029 3.26529 3.26904 3.27432 3.28820 3.29545 3.29919 3.30575 3.31021 3.31649 3.32175 3.33199 3.33714 3.34288 3.35042 3.36554 3.37145 3.38269 3.39034 3.39251 3.39694 3.41124 3.41753 3.42243 3.42969 3.44061 3.44366 3.45446 3.46048 3.46671 3.47442 3.48296 3.49207 3.50150 3.51070 3.51429 3.52980 3.54105 3.54939 3.55472 3.56954 3.57315 3.57751 3.58126 3.59124 3.60403 3.61148 3.61838 3.63274 3.64245 3.65093 3.66389 3.67151 3.69426 3.70671 3.71353 3.72397 3.72727 3.74052 3.75044 3.75484 3.78300 3.78640 3.80314 3.81021 3.82271 3.83863 3.84884 3.86116 3.86842 3.87377 3.88174 3.89929 3.90533 3.91844 3.92578 3.92950 3.93581 3.94866 3.95015 3.95228 3.96111 3.97183 3.98446 3.98745 4.00154 4.00352 4.00981 4.02774 4.05178 4.05304 4.06916 4.07865 4.08999 4.09811 4.11055 4.12203 4.13153 4.13584 4.16414 4.17845 4.19177 4.20867 4.21976 4.22346 4.23758 4.26310 4.27207 4.29310 4.29909 4.30646 4.32168 4.32754 4.33364 4.34435 4.34955 4.35485 4.35985 4.36536 4.37511 4.37807 4.38347 4.38816 4.39387 4.40556 4.41059 4.41750 4.43093 4.43366 4.44115 4.45406 4.46344 4.46643 4.47472 4.48686 4.50185 4.50742 4.51312 4.53139 4.53701 4.55494 4.56436 4.56855 4.57677 4.57866 4.58885 4.59720 4.60248 4.60656 4.61672 4.62091 4.62563 4.64644 4.65013 4.66012 4.67337 4.67681 4.68592 4.71183 4.71998 4.72964 4.74146 4.75537 4.76485 4.77011 4.77615 4.78893 4.79449 4.80050 4.82188 4.82222 4.83760 4.85000 4.86582 4.89702 4.90901 4.91684 4.94051 4.97081 4.99080 5.00446 5.01593 5.03247 5.03738 5.04253 5.05152 5.05634 5.06274 5.08329 5.08750 5.10175 5.10705 5.12635 5.15018 5.17118 5.18617 5.22776 5.26015 5.30947 5.33656 5.34498 5.35587 5.38362 5.41395 5.42300 5.44469 5.45707 5.47250 5.49084 5.49730 5.51118 5.52659 5.55781 5.57087 5.58686 5.61390 5.62095 5.62908 5.64683 5.66028 5.68687 5.69838 5.73800 5.75487 5.79196 5.79695 5.80166 5.80889 5.82544 5.82595 5.83277 5.84231 5.85183 5.85407 5.86184 5.87294 5.88960 5.91251 5.93899 5.95702 6.06091 6.17589 6.22667 6.24091 6.26759 6.32733 6.35116 6.37381 6.41763 6.46621 6.54119 7.01698 7.03900 7.10525 7.13545 7.14745 7.15992 7.18605 7.19682 7.21662 7.23455 7.24195 7.26717 7.27235 7.27964 7.29422 7.31251 7.32509 7.33412 7.34489 7.36783 7.38700 7.40573 7.41690 7.46144 7.47737 7.50815 7.52139 7.53770 7.56945 7.58546 7.60271 7.61048 7.64418 7.65281 7.66465 7.69426 7.71490 7.72385 7.75382 7.76295 7.78206 7.79905 7.80778 7.81936 7.83445 7.86717 7.89560 7.90177 7.95833 7.98511 8.01257 8.01384 8.02496 8.07602 8.09136 8.09974 8.11932 8.15014 8.16236 8.19215 8.26560 8.28280 8.28887 8.32002 8.37428 8.37687 8.38211 8.45158 8.49719 8.54302 8.63368 8.70235 8.74230 8.75287 8.93551 9.31388 10.34981 10.36475 10.37977 10.43061 10.45172 10.70974 10.75507 10.78644 10.88779 11.13967 11.20568 11.22967 11.28885 11.29553 11.46836 14.30512 14.32152 14.34122 14.34727 14.35632 14.36199 14.39673 14.41045 14.56435 14.58845 14.59225 14.60681 14.65128 14.67377 14.82875 14.84486 14.99804 15.01618 15.42906 15.44321 24.26831 24.28345 24.34086 24.37886 24.39875 24.44712 24.50369 24.53618 24.53679 24.88505 25.00321 25.25153 25.40861 25.72218 36.08602 36.12050 36.17250 50.32060 50.34043 50.49233 50.50223 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 -0.462964 -0.359660 -0.490897 -0.461633 -0.679143 -0.132804 -0.117113 -0.462284 1.597824 -0.483250 -0.472840 -0.447769 -0.137423 0.492028 -0.366335 -0.402513 0.352224 0.397558 -0.075022 -0.432194 -0.552279 0.229846 0.155071 0.159230 0.168174 0.154550 0.164928 0.158682 0.154992 0.169366 0.170631 0.178735 0.183358 0.329719 0.153415 0.171434 0.150567 0.166208 0.166399 0.192547 0.148305 0.170331 -0.00000 2.4952 -0.8694 2.8750 3.9049 -106.5596 -163.0938 -130.1647 -5.8601 -7.1665 0.7357 26.7131 -29.8211 3.1080 -5.8601 -7.1665 0.7357 -14.0434 -26.6827 -2.2228 23.9735 0.8011 18.9445 -4.5286 3.2110 16.4119 4.2312 -5185.7654 -2897.4587 -900.9535 -3.9631 -14.1429 -41.0165 41.5352 -11.5023 -13.1311 -1333.6534 -1083.8020 -556.6237 -22.1063 -38.5163 -9.2108 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2023-02-18T00:00:00.000 0 Single Point butralin CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1011.5140691 RMSD=1.071e-09 Dipole=-0.8449714,-0.3486428,-1.2347702 Quadrupole=21.3492013,-22.4831776,1.1339764,1.2464337,-2.8988084,1.4497791 PG=C01 [X(C14H21N3O4)] 0 -0.3220074418 3.5736961514 0.1346141423 0 1.3432932353 -2.4070631428 1.7052492592 0 1.4858604003 2.7924854348 1.0269045457 0 0.3390107175 -3.3780858829 0.0524187745 0 2.0381408995 0.2133149199 0.7523686501 0 0.3654747086 2.6180809187 0.5134749049 0 0.6226422176 -2.3730470136 0.708055519 0 -3.5580868646 -0.1076796853 -0.7240220225 0 -2.0876970241 -0.050425665 -0.2898746645 0 -3.7314627593 0.7069052535 -2.0244274317 0 -4.4404204426 0.5016094266 0.3865721621 0 -4.021270317 -1.5495595518 -0.985317639 0 3.0951980962 -0.6395218649 0.1588660352 0 0.7150552988 0.13034095 0.5085573428 0 -1.4781164737 1.1693667821 -0.0276977661 0 -1.3014301022 -1.1871214391 -0.0979818448 0 -0.1392983287 1.2787817223 0.3573447056 0 0.0193343626 -1.1025917013 0.3226482391 0 3.7238545152 0.1077857474 -1.0299486219 0 4.1317573749 -0.9934618259 1.2205850213 0 2.7285882101 0.4534539299 -2.1378973226 0 2.6404022413 -1.5477400324 -0.2318841583 0 -3.1127358408 0.2947432285 -2.8267190723 0 -4.7764766663 0.674073615 -2.3461026868 0 -3.4569183952 1.7555957123 -1.8851923442 0 -4.3315060383 -0.0577830275 1.3201653348 0 -4.1801557306 1.5452524071 0.5806539906 0 -5.491917763 0.4672721476 0.0867146126 0 -5.0643668232 -1.5392849982 -1.3110819868 0 -3.4301899667 -2.0279029165 -1.7717585469 0 -3.9607299686 -2.1653492453 -0.0835206134 0 -2.0401917138 2.0870205334 -0.1234435435 0 -1.7188960576 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