Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization triasulfuron CONF25 gas EM64L-G16RevC.01 28-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 104 104 684 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C14H16ClN5O5S)] C1[X(C14H16ClN5O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 385.6982999999998 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;8;9;10;11;12;3;4;5;6;7;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3188,-3.0548,3.3661;-1.4728,2.1198,-.3356;-1.5754,-.3926,1.1937;-1.8222,3.1232,-1.3089;-1.0325,2.4912,.9907;-1.073,.5665,-2.9108;3.5987,.5942,1.343;-.1952,1.1984,-.9039;.9961,-.1559,-2.3705;3.0581,-1.101,-2.1925;2.2433,.2513,-.4488;4.3749,-.7241,-.2762;-2.8159,.9709,-.2435;-2.7379,-.1681,.5661;-3.9686,1.2559,-.9562;-3.8452,-1.0041,.6542;-5.0695,.4212,-.8589;-4.9997,-.7007,-.0524;-1.4082,-1.5769,1.9398;-.1774,.5622,-2.1106;.0182,-1.5624,2.4435;2.1316,-.3338,-1.6373;4.1567,-1.2687,-1.4649;3.3908,.0313,.1773;5.2197,-2.1547,-2.0173;2.6287,1.4981,1.8568;-3.9979,2.13,-1.5905;-3.8243,-1.8926,1.2693;.6111,1.0963,-.2849;-5.969,.6455,-1.4139;-5.8525,-1.3612,.0316;-2.1019,-1.6156,2.7859;-1.5752,-2.4627,1.3178;.9942,-.6286,-3.263;.1931,-.7131,3.1016;.725,-1.523,1.6163;5.1537,-2.2144,-3.1004;6.2044,-1.8061,-1.7158;5.0938,-3.1624,-1.6165;3.0249,1.8426,2.8073;2.4828,2.3533,1.1964;1.6637,1.0189,2.0231; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3324218/Gau-2378.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3324218/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfon #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triasulfuron CONF25 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 32 16 16 16 16 16 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 0 0 0 2 2 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 2 3 3 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19 21 21 23 25 25 25 26 26 26 21 4 5 8 13 14 19 20 24 26 20 29 20 22 34 22 23 22 24 23 24 14 15 16 17 27 18 28 18 30 31 21 32 33 35 36 25 37 38 39 40 41 42 1.7801 1.4409 1.4459 1.6745 1.7698 1.34 1.4098 1.201 1.311 1.422 1.3643 1.0217 1.4001 1.3633 1.0099 1.3248 1.3284 1.3295 1.3256 1.3256 1.3209 1.3996 1.3848 1.3902 1.385 1.0804 1.3872 1.0809 1.3834 1.0805 1.0819 1.5128 1.0948 1.0952 1.0886 1.0887 1.4899 1.0867 1.0873 1.0918 1.0859 1.0902 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 14 24 2 2 20 20 20 22 22 22 23 2 2 14 3 3 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 3 21 21 32 6 6 8 1 1 1 19 19 35 9 9 10 10 10 12 7 7 11 23 23 23 37 37 38 7 7 7 40 40 41 2 2 2 2 2 2 3 7 8 8 8 9 9 9 10 11 12 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 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 5 8 13 8 13 13 19 26 20 29 29 22 34 34 23 24 24 14 15 15 13 16 16 17 27 27 18 28 28 18 30 30 17 31 31 21 32 33 32 33 33 8 9 9 19 35 36 35 36 36 10 11 11 12 25 25 11 12 12 37 38 39 38 39 39 40 41 42 41 42 42 120.9668 109.8089 107.6468 102.7265 110.4954 103.856 119.4393 119.0783 124.5246 116.8422 118.6171 131.6946 113.7354 114.5696 114.9615 114.9581 114.8504 121.0668 118.1216 120.7669 117.1033 124.0973 118.7886 120.0983 119.4149 120.486 119.945 120.9968 119.0581 119.3147 120.0343 120.65 121.0797 118.8775 120.0421 106.2602 111.3161 111.1491 109.9101 109.9113 108.2884 125.2991 120.2115 114.479 108.8898 108.2785 108.3336 111.1112 111.0701 109.0738 115.6354 119.5627 124.8019 125.1261 117.5223 117.3446 119.0756 115.6386 125.2858 111.0327 110.6533 109.297 110.4267 107.9445 107.3701 105.607 111.7843 112.3011 109.2813 109.1972 108.5875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 13 13 4 4 5 5 8 8 19 19 14 14 14 26 26 24 24 24 2 2 29 29 22 22 34 34 20 20 34 34 23 23 22 22 24 24 22 22 24 24 23 23 2 2 15 15 2 2 14 14 3 3 13 13 13 13 27 27 14 14 28 28 15 15 30 30 3 3 3 32 32 32 33 33 33 10 10 10 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 8 8 8 8 8 8 13 13 13 13 13 13 14 14 19 19 19 24 24 26 26 26 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 22 22 24 24 23 23 24 24 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 20 29 20 29 20 29 14 15 14 15 14 15 13 16 21 32 33 11 12 40 41 42 6 9 6 9 6 8 6 8 10 11 10 11 9 11 12 25 9 10 7 12 10 25 7 11 3 16 3 16 17 27 17 27 18 28 18 28 18 30 18 30 17 31 17 31 16 31 16 31 1 35 36 1 35 36 1 35 36 37 38 39 37 38 39 -53.4458 128.0355 176.6111 -1.9075 61.4342 -117.0845 176.2696 -6.1459 -49.6755 127.909 59.8626 -122.5529 -175.2144 3.5774 176.7407 -63.6163 57.1891 -4.4278 175.5561 -178.9369 -60.1958 62.1437 -0.8793 -179.7026 177.615 -1.2083 -179.1215 -0.2328 0.6214 179.5102 179.3558 -0.6581 -0.3855 179.6006 -179.7961 0.2186 -0.7934 178.2224 -179.1616 0.8231 178.5099 -1.4723 0.2415 -178.776 -179.0045 0.9783 -4.2776 176.8641 178.2018 -0.6565 -176.6551 3.6702 0.9369 -178.7378 -178.8409 1.2738 -0.0682 -179.9535 -0.4793 179.8845 179.1919 -0.4443 0.521 -179.7676 -179.5915 0.1199 -0.2471 -179.9552 179.3868 -0.3213 -178.6009 62.2258 -59.3848 60.8436 -58.3296 -179.9403 -58.245 -177.4182 60.9711 24.2082 147.2016 -94.7629 -156.6979 -33.7046 84.3309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 710 A 684 A 1095 710 2851.9690775457 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= 684 RedAO= T EigKep= 1.89D-06 NBF= 684 NBsUse= 682 1.00D-06 EigRej= 7.23D-07 NBFU= 682 Berny optimization. local minimum Step number 36 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00147 0.00244 0.00414 0.00656 0.00883 0.01046 0.01387 0.01597 0.01782 0.01910 0.02019 0.02159 0.02228 0.02260 0.02281 0.02284 0.02297 0.02323 0.02552 0.02670 0.02676 0.02738 0.03090 0.03914 0.04139 0.04850 0.05621 0.05795 0.05922 0.06018 0.07300 0.07396 0.07572 0.09986 0.10200 0.10700 0.11016 0.11363 0.11437 0.13465 0.13958 0.15040 0.15695 0.15750 0.15917 0.15971 0.15996 0.15998 0.16001 0.16010 0.16031 0.16084 0.16090 0.16294 0.16440 0.19564 0.21585 0.21985 0.22009 0.22589 0.22785 0.23335 0.23962 0.24692 0.24857 0.24949 0.24965 0.25035 0.25064 0.25318 0.25491 0.26045 0.26715 0.28335 0.29484 0.30998 0.33581 0.34104 0.34234 0.34496 0.34563 0.34660 0.34959 0.34987 0.35116 0.35224 0.35295 0.35349 0.35724 0.35788 0.35949 0.35965 0.36126 0.40051 0.42541 0.42718 0.43497 0.44008 0.44710 0.45998 0.46998 0.47864 0.48296 0.49495 0.50787 0.51970 0.54885 0.55396 0.56744 0.59704 0.60073 0.60886 0.62867 0.66731 0.92303 0.97891 1.03102 1.04639 1.68605 -2.92481465e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 3.41568 2.74475 2.76150 3.21523 3.38986 2.56828 2.70103 2.28536 2.50295 2.73216 2.60016 1.93939 2.67337 2.60058 1.91198 2.52506 2.53588 2.52997 2.52362 2.52886 2.51724 2.65774 2.62801 2.63945 2.62921 2.04480 2.63467 2.04277 2.62856 2.04574 2.04841 2.86752 2.06813 2.06874 2.05598 2.05284 2.82957 2.05802 2.06059 2.06935 2.05417 2.06186 2.06183 2.10344 1.91722 1.87787 1.78139 1.93476 1.82955 2.07664 2.06624 2.18137 1.97977 2.02487 2.29280 1.97540 2.00672 2.00225 2.00765 2.00266 2.12079 2.04907 2.11290 2.04765 2.16620 2.06904 2.09358 2.07271 2.11687 2.09514 2.10350 2.08453 2.08265 2.09440 2.10612 2.11283 2.07502 2.09531 1.84697 1.92792 1.93051 1.92882 1.92478 1.90455 2.19654 2.09396 1.99268 1.90832 1.88126 1.87670 1.94025 1.93754 1.91777 2.02569 2.07647 2.18096 2.18540 2.05172 2.04581 2.07290 2.02292 2.18731 1.93326 1.92379 1.90026 1.93536 1.89465 1.87502 1.82843 1.92885 1.94621 1.92576 1.92714 1.90664 -1.30111 2.32097 2.73070 0.06959 0.71193 -1.94917 3.00787 -0.16491 -0.94184 2.16858 0.96762 -2.20515 3.08705 -0.08108 -3.11509 -1.02704 1.08347 -0.05041 3.10220 3.12956 -1.07950 1.04483 0.31479 -2.82218 2.96492 -0.17204 -2.95728 0.17998 0.03696 -3.10897 2.99960 -0.13005 0.00746 -3.12220 -3.12056 0.00829 0.00550 3.12223 3.11116 -0.01735 -3.11532 0.01413 -0.00831 -3.12511 3.12749 -0.00226 -0.07950 3.08711 3.09441 -0.02217 -3.08771 0.06265 0.02285 -3.10997 -3.10806 0.02701 0.00670 -3.14143 -0.00772 3.13994 3.12487 -0.01065 0.00807 3.14106 -3.12706 0.00593 -0.00765 -3.14054 3.12783 -0.00506 3.13509 1.06010 -1.08039 1.04762 -1.02736 3.11533 -1.05971 -3.13469 1.00800 0.36012 2.50860 -1.72201 -2.80432 -0.65583 1.39674 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 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 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 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 -0.00000 -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 0.00001 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 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0.00000 -0.00000 0.00001 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00001 -0.00007 -0.00006 -0.00003 -0.00002 0.00002 0.00004 0.00001 0.00000 0.00001 -0.00000 0.00003 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00009 0.00007 0.00000 -0.00002 -0.00004 -0.00010 0.00005 -0.00001 -0.00004 0.00002 -0.00002 -0.00001 0.00004 -0.00002 0.00004 0.00000 0.00001 0.00001 -0.00004 -0.00000 0.00004 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00003 -0.00003 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 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-0.00003 -0.00001 -0.00001 -0.00004 0.00006 0.00003 -0.00004 -0.00004 -0.00000 0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00003 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00009 -0.00009 -0.00011 -0.00010 -0.00010 -0.00011 -0.00009 -0.00009 -0.00010 0.00065 0.00064 0.00070 0.00062 0.00062 0.00067 3.41569 2.74473 2.76149 3.21524 3.38987 2.56829 2.70105 2.28536 2.50295 2.73215 2.60017 1.93939 2.67339 2.60058 1.91199 2.52506 2.53588 2.52998 2.52361 2.52886 2.51725 2.65773 2.62801 2.63946 2.62921 2.04480 2.63467 2.04277 2.62857 2.04574 2.04841 2.86752 2.06813 2.06874 2.05598 2.05284 2.82957 2.05803 2.06059 2.06935 2.05418 2.06186 2.06183 2.10344 1.91723 1.87784 1.78142 1.93475 1.82954 2.07664 2.06625 2.18137 1.97980 2.02487 2.29279 1.97538 2.00671 2.00226 2.00766 2.00266 2.12080 2.04906 2.11290 2.04766 2.16620 2.06904 2.09358 2.07272 2.11685 2.09514 2.10351 2.08452 2.08265 2.09440 2.10612 2.11283 2.07502 2.09531 1.84698 1.92792 1.93051 1.92882 1.92478 1.90455 2.19654 2.09395 1.99268 1.90830 1.88127 1.87669 1.94025 1.93755 1.91777 2.02569 2.07648 2.18094 2.18540 2.05171 2.04582 2.07291 2.02291 2.18731 1.93324 1.92381 1.90027 1.93536 1.89460 1.87506 1.82844 1.92885 1.94623 1.92575 1.92713 1.90665 -1.30101 2.32100 2.73077 0.06960 0.71200 -1.94917 3.00784 -0.16494 -0.94189 2.16853 0.96759 -2.20518 3.08704 -0.08109 -3.11510 -1.02704 1.08345 -0.05028 3.10234 3.12937 -1.07970 1.04464 0.31466 -2.82228 2.96487 -0.17207 -2.95699 0.18026 0.03689 -3.10905 2.99934 -0.13034 0.00757 -3.12211 -3.12059 0.00829 0.00549 3.12219 3.11122 -0.01732 -3.11536 0.01409 -0.00831 -3.12509 3.12752 -0.00223 -0.07949 3.08711 3.09442 -0.02217 -3.08771 0.06266 0.02285 -3.10997 -3.10807 0.02698 0.00669 -3.14145 -0.00772 3.13992 3.12486 -0.01068 0.00807 3.14105 -3.12704 0.00594 -0.00764 -3.14053 3.12786 -0.00502 3.13500 1.06001 -1.08050 1.04752 -1.02746 3.11522 -1.05980 -3.13478 1.00790 0.36076 2.50924 -1.72131 -2.80370 -0.65522 1.39742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001408 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.061567e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 2 3 3 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19 21 21 23 25 25 25 26 26 26 21 4 5 8 13 14 19 20 24 26 20 29 20 22 34 22 23 22 24 23 24 14 15 16 17 27 18 28 18 30 31 21 32 33 35 36 25 37 38 39 40 41 42 1.8075 1.4525 1.4613 1.7014 1.7938 1.3591 1.4293 1.2094 1.3245 1.4458 1.3759 1.0263 1.4147 1.3762 1.0118 1.3362 1.3419 1.3388 1.3354 1.3382 1.3321 1.4064 1.3907 1.3967 1.3913 1.0821 1.3942 1.081 1.391 1.0826 1.084 1.5174 1.0944 1.0947 1.088 1.0863 1.4973 1.0891 1.0904 1.0951 1.087 1.0911 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 8 14 24 2 2 20 20 20 22 22 22 23 2 2 14 3 3 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 3 21 21 32 6 6 8 1 1 1 19 19 35 9 9 10 10 10 12 7 7 11 23 23 23 37 37 38 7 7 7 40 40 41 2 2 2 2 2 2 3 7 8 8 8 9 9 9 10 11 12 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 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 5 8 13 8 13 13 19 26 20 29 29 22 34 34 23 24 24 14 15 15 13 16 16 17 27 27 18 28 28 18 30 30 17 31 31 21 32 33 32 33 33 8 9 9 19 35 36 35 36 36 10 11 11 12 25 25 11 12 12 37 38 39 38 39 39 40 41 42 41 42 42 120.518 109.8484 107.594 102.0663 110.8534 104.8252 118.9826 118.3871 124.9834 113.4325 116.0165 131.368 113.1818 114.9767 114.7204 115.0299 114.7442 121.512 117.4032 121.0602 117.3219 124.1141 118.5471 119.9532 118.7574 121.2875 120.0425 120.5219 119.4346 119.327 120.0005 120.6716 121.0561 118.8896 120.0525 105.8235 110.4616 110.6101 110.5131 110.282 109.1229 125.8526 119.9749 114.172 109.3385 107.7884 107.5272 111.168 111.013 109.88 116.0633 118.9732 124.9596 125.2144 117.555 117.2162 118.7684 115.9045 125.3238 110.7674 110.2253 108.8768 110.888 108.5552 107.4308 104.7615 110.515 111.5096 110.3377 110.417 109.2426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 13 13 4 4 5 5 8 8 19 19 14 14 14 26 26 24 24 24 2 2 29 29 22 22 34 34 20 20 34 34 23 23 22 22 24 24 22 22 24 24 23 23 2 2 15 15 2 2 14 14 3 3 13 13 13 13 27 27 14 14 28 28 15 15 30 30 3 3 3 32 32 32 33 33 33 10 10 10 12 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 23 23 23 23 23 8 8 8 8 8 8 13 13 13 13 13 13 14 14 19 19 19 24 24 26 26 26 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 22 22 24 24 23 23 24 24 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 25 25 25 25 25 20 29 20 29 20 29 14 15 14 15 14 15 13 16 21 32 33 11 12 40 41 42 6 9 6 9 6 8 6 8 10 11 10 11 9 11 12 25 9 10 7 12 10 25 7 11 3 16 3 16 17 27 17 27 18 28 18 28 18 30 18 30 17 31 17 31 16 31 16 31 1 35 36 1 35 36 1 35 36 37 38 39 37 38 -74.5481 132.9818 156.4575 3.9874 40.7907 -111.6794 172.338 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0495902221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.6982999999998 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AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;8;9;10;11;12;3;4;5;6;7;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9911,3.8206,.4266;2.1708,-1.4035,.9797;1.0258,1.2473,.2143;3.0319,-2.5708,.9055;1.6711,-.9306,2.2689;1.5264,-1.8279,-2.0323;-3.0982,-.607,2.1253;.729,-1.6939,.1243;-.711,-1.5646,-1.7192;-2.9417,-1.0145,-1.847;-1.8683,-1.1259,.2656;-4.1551,-.5182,.139;2.9777,-.0765,.0819;2.326,1.1445,-.1679;4.2903,-.286,-.3268;3.0349,2.1593,-.8148;4.9883,.7312,-.9701;4.3565,1.9479,-1.2052;.3489,2.4939,.039;.6146,-1.7095,-1.2468;-1.049,2.287,.5919;-1.8766,-1.2286,-1.0692;-4.0567,-.6641,-1.1876;-3.0311,-.7607,.8114;-5.2828,-.3838,-2.0001;-1.9228,-.9041,2.913;4.7457,-1.2499,-.1416;2.5653,3.1105,-1.0226;-.1147,-1.4255,.6434;6.0107,.5695,-1.2872;4.889,2.7482,-1.7063;.864,3.2892,.5866;.3018,2.7611,-1.0215;-.7815,-1.6082,-2.7276;-1.0193,2.0273,1.648;-1.5774,1.517,.0369;-5.2076,-.8445,-2.9841;-6.1717,-.7333,-1.4741;-5.3825,.699,-2.1291;-2.2161,-.6937,3.9384;-1.646,-1.9541,2.8057;-1.0778,-.278,2.6227; 0.2582735 0.1341444 0.1155673 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= 695 692 692 695 695 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= 684 RedAO= T EigKep= 1.84D-06 NBF= 684 NBsUse= 682 1.00D-06 EigRej= 7.08D-07 NBFU= 682 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= 695 695 695 695 695 MxSgAt= 42 MxSgA2= 42. 1 -2.31256839e-01 1.18362591e+00 -1.00779328e+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 17 16 8 8 8 8 8 7 7 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 0.003293806 -0.008716662 0.005972506 -0.004635148 -0.002378714 -0.000901347 0.010411859 0.003255587 0.001974663 -0.002651840 0.010957350 -0.008910992 0.005741391 0.004731061 0.014504719 -0.012092739 -0.001208703 -0.011133762 0.007912601 0.000874963 0.010032336 0.005416821 0.001140393 0.002811942 -0.001135951 -0.002492620 -0.005240972 -0.001323676 -0.005434715 -0.011349906 -0.008662789 0.006437394 0.005136365 0.010652571 -0.001912846 0.006321570 -0.003239808 0.000411544 -0.000659706 -0.004972148 -0.000204553 -0.002666439 -0.002003251 0.004352492 -0.003429044 -0.001408882 -0.005133153 0.002984765 -0.003989422 0.001073487 -0.002855375 -0.004321542 -0.003483995 0.000564510 -0.000437200 -0.007367434 0.004302938 0.004387795 -0.000558176 0.002659373 0.001746192 0.007969242 -0.003712590 -0.000568138 0.000378820 -0.000405466 0.006862224 -0.005577726 -0.003315757 -0.000783586 -0.001003628 -0.002157452 0.003636580 -0.002196108 -0.002357654 -0.007998454 0.008097642 0.006043117 0.001534385 0.001227351 -0.000335917 0.000844756 0.000076872 0.000286469 0.001016592 -0.000421928 0.001185398 -0.001201578 0.000370018 -0.000874416 -0.001286599 -0.000987781 0.000118428 -0.000721244 0.000803895 0.000220997 -0.000177987 0.000115827 -0.001081678 -0.000861217 -0.000429540 -0.001653408 -0.000610728 0.000267874 0.000361086 -0.000046905 -0.000156711 -0.000847839 -0.000682806 0.000120026 -0.001927723 0.001565556 0.000918383 0.001022046 -0.000730858 -0.001947940 0.001230867 0.001415617 -0.000190352 0.001108052 0.000602804 0.000104173 -0.002107954 -0.000497057 -0.001881111 -0.000916749 0.014504719 0.004363246 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2051.80010668944 -2051.80010721413 -0.000000524697 -2051.80010720748 0.000000006657 -2051.80010722219 -0.000000014717 -2051.80010722232 -0.000000000129 -2051.80010722262 -0.000000000296 -2051.80010722252 0.000000000104 -2051.80010722250 0.000000000018 -2051.80010722243 0.000000000067 -2051.80010722 9 2.045609666546e+03 -1.060329805638e+04 3.617374319212e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599308 LenY= 11323094498 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) PT144520.800S 2022-03-28T21:51:35.000 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 Cl S O O O O O N N 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 0.272930 0.952162 -0.036123 0.049740 -0.253370 -0.210888 -0.096728 -0.610542 -0.490697 -0.020168 -0.344590 -0.115826 -0.320447 0.303671 -0.127704 -0.066503 -0.457778 -0.438053 -0.227037 0.188289 -0.814764 0.138616 -0.047033 0.141844 -0.399181 -0.211198 0.177008 0.140631 0.459690 0.133323 0.136395 0.184466 0.192019 0.368657 0.222179 0.214841 0.162993 0.169132 0.172214 0.172450 0.172627 0.162754 -0.00000 -101.56261 -89.08725 -19.19797 -19.19413 -19.13204 -19.13157 -19.12350 -14.39011 -14.36851 -14.35377 -14.34179 -14.33645 -10.34315 -10.33855 -10.33030 -10.28938 -10.28014 -10.26834 -10.25849 -10.24569 -10.22975 -10.20945 -10.20943 -10.20616 -10.19718 -10.18817 -9.47695 -8.14794 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1.37491 1.38563 1.39242 1.39755 1.42234 1.42659 1.44205 1.44629 1.45577 1.47336 1.48755 1.50070 1.50471 1.51662 1.52363 1.53306 1.53688 1.54081 1.54245 1.54864 1.55973 1.56219 1.57206 1.58051 1.59110 1.59611 1.60016 1.61618 1.62499 1.62935 1.63348 1.64540 1.65192 1.66362 1.67025 1.67260 1.67631 1.67804 1.69352 1.70650 1.70849 1.71327 1.72553 1.73109 1.75000 1.75421 1.76518 1.76712 1.77814 1.79016 1.79542 1.80347 1.80747 1.82081 1.83452 1.84275 1.84634 1.85964 1.87526 1.88967 1.89099 1.89420 1.89972 1.90419 1.91003 1.91636 1.93410 1.94707 1.95398 1.95978 1.96337 1.98478 2.00864 2.01599 2.02347 2.03796 2.05164 2.05543 2.06589 2.08075 2.08862 2.10366 2.11385 2.12186 2.12819 2.13872 2.14324 2.16589 2.18798 2.19962 2.20917 2.21608 2.23194 2.23549 2.26582 2.27801 2.29521 2.30191 2.30512 2.31615 2.32925 2.33592 2.35035 2.37619 2.38328 2.38786 2.40552 2.42766 2.43612 2.44512 2.45416 2.46254 2.49543 2.50303 2.50619 2.51407 2.51750 2.52873 2.53328 2.54243 2.54905 2.55784 2.56608 2.56794 2.57545 2.58277 2.58910 2.60477 2.61655 2.63441 2.64453 2.66675 2.67148 2.68243 2.69609 2.71188 2.72089 2.72317 2.73468 2.74111 2.75125 2.75675 2.76666 2.77655 2.77958 2.79605 2.80102 2.80689 2.81122 2.81985 2.82280 2.82810 2.84782 2.85025 2.85849 2.86157 2.86878 2.87238 2.88187 2.88980 2.90110 2.90536 2.91442 2.92086 2.93730 2.94738 2.95553 2.95979 2.96879 3.00040 3.01782 3.02339 3.02547 3.03755 3.04971 3.06812 3.08519 3.10499 3.11720 3.14208 3.15469 3.19553 3.19723 3.21263 3.22227 3.22499 3.24371 3.25771 3.29679 3.31137 3.34674 3.35848 3.36561 3.38597 3.41458 3.41792 3.45727 3.51120 3.52513 3.53808 3.54763 3.55436 3.61511 3.62126 3.65078 3.66183 3.69061 3.73657 3.74052 3.76527 3.77428 3.78198 3.80451 3.83452 3.85358 3.89678 3.93147 3.94554 3.96528 3.97706 3.99883 4.00669 4.01595 4.04491 4.06239 4.08732 4.11078 4.12423 4.20241 4.27072 4.37453 4.40075 4.46327 4.50903 4.67184 4.74824 4.82534 4.93102 4.98569 5.01779 5.04371 5.05199 5.09657 5.10429 5.11951 5.13813 5.17697 5.20879 5.27827 5.30719 5.33689 5.38863 5.47660 5.78455 5.80224 5.83766 8.21077 9.75889 17.37712 17.45619 17.58646 23.57698 23.80039 23.81799 23.84132 23.86122 23.86663 23.87716 23.90840 23.93230 23.93406 23.96374 24.03319 24.06815 24.16683 25.90292 26.01329 26.59747 35.51638 35.58176 35.62448 35.69443 35.70217 49.89169 49.94001 49.94735 49.96017 50.02727 189.32393 215.75260 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 Cl S O O O O O N N 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 0.272369 0.766295 -0.049322 0.033464 -0.264410 -0.190416 -0.082437 -0.382542 -0.421040 0.013660 -0.277965 -0.023799 -0.258917 0.380332 -0.100613 -0.120969 -0.441025 -0.448387 -0.309024 0.080311 -0.709811 0.150149 -0.131063 -0.060646 -0.415240 -0.209826 0.177055 0.142136 0.402525 0.136217 0.139273 0.188919 0.195040 0.353841 0.224064 0.206454 0.164504 0.170486 0.175337 0.172778 0.174405 0.177837 -0.00000 -4.08591222e-01 1.35190682e+00 -7.75012106e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0385 3.4362 -1.9699 4.0947 -162.7704 -171.8449 -167.8827 21.1355 -0.5742 -3.5711 4.7289 -4.3456 -0.3833 21.1355 -0.5742 -3.5711 66.6648 9.8096 31.8882 -6.6908 26.2786 -73.9452 -40.6366 5.5166 -6.4951 -4.1223 -7584.1273 -3364.2370 -1819.6740 86.0749 92.0942 140.1312 -34.4726 -46.5498 -10.8722 -1946.7136 -1687.3950 -855.5291 -51.3503 -41.7627 43.6333 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2051.8001072 3.384E-9 3.917E-6 11.5998271,-6.5869161,-5.012911,9.0624216,-7.240783,5.4315004 C01 [X(C14H16Cl1N5O5S1)] -0.0955556 -1.5933861 0.2173303 0.000000547 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AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;8;9;10;11;12;3;4;5;6;7;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.884,-3.2148,2.7206;-1.5318,2.2961,-.231;-1.2904,-.4901,.8188;-2.0329,3.3905,-1.044;-1.0151,2.5462,1.1129;-1.2079,.6495,-2.8485;3.4071,.7655,1.4932;-.1959,1.5723,-.9967;.8869,-.046,-2.2996;2.8353,-1.2135,-1.9311;2.1322,.4376,-.3795;4.1179,-.7895,.0279;-2.7921,1.0199,-.2033;-2.5488,-.2411,.3701;-4.0361,1.3371,-.7379;-3.5945,-1.1658,.4172;-5.0716,.4094,-.6859;-4.8441,-.8337,-.1045;-1.0203,-1.7341,1.4687;-.2683,.744,-2.093;.441,-1.6804,1.8741;1.9883,-.2716,-1.5059;3.8858,-1.429,-1.1245;3.2087,.1298,.3483;4.8625,-2.49,-1.5276;2.48,1.8091,1.8697;-4.1735,2.3075,-1.1964;-3.443,-2.1443,.8509;.6008,1.4186,-.3683;-6.0407,.6561,-1.1004;-5.6422,-1.5657,-.0586;-1.6587,-1.852,2.3497;-1.1939,-2.5716,.7853;.8296,-.6269,-3.126;.6285,-.8566,2.5596;1.0839,-1.5899,1.0032;4.7871,-2.6993,-2.5937;5.8764,-2.19,-1.2611;4.6362,-3.4081,-.9753;2.8385,2.1638,2.8326;2.4968,2.6178,1.1374;1.4622,1.4266,1.9598; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization triasulfuron CONF25 gas EM64L-G16RevC.01 120 C1[X(C14H16ClN5O5S)] 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 0 385.6982999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;8;9;10;11;12;3;4;5;6;7;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.884,-3.2148,2.7206;-1.5318,2.2961,-.231;-1.2904,-.4901,.8188;-2.0329,3.3905,-1.044;-1.0151,2.5462,1.1129;-1.2079,.6495,-2.8485;3.4071,.7655,1.4932;-.1959,1.5723,-.9967;.8869,-.046,-2.2996;2.8353,-1.2135,-1.9311;2.1322,.4376,-.3795;4.1179,-.7895,.0279;-2.7921,1.0199,-.2033;-2.5488,-.2411,.3701;-4.0361,1.3371,-.7379;-3.5945,-1.1658,.4172;-5.0716,.4094,-.6859;-4.8441,-.8337,-.1045;-1.0203,-1.7341,1.4687;-.2683,.744,-2.093;.441,-1.6804,1.8741;1.9883,-.2716,-1.5059;3.8858,-1.429,-1.1245;3.2087,.1298,.3483;4.8625,-2.49,-1.5276;2.48,1.8091,1.8697;-4.1735,2.3075,-1.1964;-3.443,-2.1443,.8509;.6008,1.4186,-.3683;-6.0407,.6561,-1.1004;-5.6422,-1.5657,-.0586;-1.6587,-1.852,2.3497;-1.1939,-2.5716,.7853;.8296,-.6269,-3.126;.6285,-.8566,2.5596;1.0839,-1.5899,1.0032;4.7871,-2.6993,-2.5937;5.8764,-2.19,-1.2611;4.6362,-3.4081,-.9753;2.8385,2.1638,2.8326;2.4968,2.6178,1.1374;1.4622,1.4266,1.9598; Optimization triasulfuron CONF25 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 32 16 16 16 16 16 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 0 0 0 2 2 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 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfonylurea/triasulfuron/gas/CONF25/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 2 3 3 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19 21 21 23 25 25 25 26 26 26 21 4 5 8 13 14 19 20 24 26 20 29 20 22 34 22 23 22 24 23 24 14 15 16 17 27 18 28 18 30 31 21 32 33 35 36 25 37 38 39 40 41 42 1.8075 1.4525 1.4613 1.7014 1.7938 1.3591 1.4293 1.2094 1.3245 1.4458 1.3759 1.0263 1.4147 1.3762 1.0118 1.3362 1.3419 1.3388 1.3354 1.3382 1.3321 1.4064 1.3907 1.3967 1.3913 1.0821 1.3942 1.081 1.391 1.0826 1.084 1.5174 1.0944 1.0947 1.088 1.0863 1.4973 1.0891 1.0904 1.0951 1.087 1.0911 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 8 14 24 2 2 20 20 20 22 22 22 23 2 2 14 3 3 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 3 21 21 32 6 6 8 1 1 1 19 19 35 9 9 10 10 10 12 7 7 11 23 23 23 37 37 38 7 7 7 40 40 41 2 2 2 2 2 2 3 7 8 8 8 9 9 9 10 11 12 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 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 5 8 13 8 13 13 19 26 20 29 29 22 34 34 23 24 24 14 15 15 13 16 16 17 27 27 18 28 28 18 30 30 17 31 31 21 32 33 32 33 33 8 9 9 19 35 36 35 36 36 10 11 11 12 25 25 11 12 12 37 38 39 38 39 39 40 41 42 41 42 42 120.518 109.8484 107.594 102.0663 110.8534 104.8252 118.9826 118.3871 124.9834 113.4325 116.0165 131.368 113.1818 114.9767 114.7204 115.0299 114.7442 121.512 117.4032 121.0602 117.3219 124.1141 118.5471 119.9532 118.7574 121.2875 120.0425 120.5219 119.4346 119.327 120.0005 120.6716 121.0561 118.8896 120.0525 105.8235 110.4616 110.6101 110.5131 110.282 109.1229 125.8526 119.9749 114.172 109.3385 107.7884 107.5272 111.168 111.013 109.88 116.0633 118.9732 124.9596 125.2144 117.555 117.2162 118.7684 115.9045 125.3238 110.7674 110.2253 108.8768 110.888 108.5552 107.4308 104.7615 110.515 111.5096 110.3377 110.417 109.2426 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 5 5 13 13 4 4 5 5 8 8 19 19 14 14 14 26 26 24 24 24 2 2 29 29 22 22 34 34 20 20 34 34 23 23 22 22 24 24 22 22 24 24 23 23 2 2 15 15 2 2 14 14 3 3 13 13 13 13 27 27 14 14 28 28 15 15 30 30 3 3 3 32 32 32 33 33 33 10 10 10 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 8 8 8 8 8 8 13 13 13 13 13 13 14 14 19 19 19 24 24 26 26 26 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 22 22 24 24 23 23 24 24 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 20 29 20 29 20 29 14 15 14 15 14 15 13 16 21 32 33 11 12 40 41 42 6 9 6 9 6 8 6 8 10 11 10 11 9 11 12 25 9 10 7 12 10 25 7 11 3 16 3 16 17 27 17 27 18 28 18 28 18 30 18 30 17 31 17 31 16 31 16 31 1 35 36 1 35 36 1 35 36 37 38 39 37 38 39 -74.5481 132.9818 156.4575 3.9874 40.7907 -111.6794 172.338 -9.4486 -53.9632 124.2502 55.4408 -126.3458 176.8748 -4.6457 -178.4816 -58.8449 62.0782 -2.8881 177.7431 179.3104 -61.8508 59.8642 18.036 -161.6989 169.8775 -9.8574 -169.4397 10.3123 2.1174 -178.1306 171.8646 -7.4516 0.4274 -178.8887 -178.7948 0.4752 0.315 178.8906 178.2563 -0.9941 -178.4947 0.8095 -0.4759 -179.0558 179.1922 -0.1297 -4.555 176.8781 177.2966 -1.2703 -176.9129 3.5896 1.3091 -178.1884 -178.0785 1.5474 0.3837 -179.9904 -0.4424 179.9054 179.0421 -0.6101 0.4624 179.9695 -179.1675 0.3396 -0.4381 -179.9395 179.2117 -0.2897 179.6273 60.7395 -61.9018 60.0245 -58.8633 178.4953 -60.7167 -179.6045 57.7542 20.6331 143.7321 -98.6639 -160.6755 -37.5765 80.0275 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00003 0.00124 0.00247 0.00381 0.00495 0.00586 0.00684 0.00770 0.00943 0.01180 0.01240 0.01401 0.01573 0.01693 0.01747 0.01756 0.01989 0.02204 0.02398 0.02426 0.02721 0.02870 0.02967 0.03485 0.03893 0.04282 0.04741 0.04821 0.05419 0.05641 0.05757 0.06042 0.06440 0.07096 0.07884 0.08467 0.08869 0.10119 0.10633 0.11191 0.11467 0.11737 0.11771 0.12170 0.12276 0.12330 0.12441 0.12507 0.12588 0.12699 0.14061 0.14152 0.15133 0.15579 0.16193 0.16596 0.17355 0.17878 0.18342 0.18439 0.18629 0.18840 0.19271 0.19815 0.20418 0.21260 0.21812 0.22368 0.22443 0.23619 0.24294 0.25074 0.25419 0.25832 0.26721 0.27437 0.28105 0.29881 0.30417 0.30525 0.31924 0.32303 0.32653 0.32966 0.33339 0.33747 0.34346 0.34440 0.34546 0.34618 0.34738 0.34946 0.35208 0.35585 0.35680 0.35992 0.36447 0.36490 0.37519 0.37867 0.38124 0.38501 0.41381 0.43202 0.44531 0.45932 0.46351 0.46460 0.49370 0.50203 0.52874 0.53294 0.54444 0.56921 0.58195 0.61170 0.64173 0.84876 0.87631 1.21701 Angle between quadratic step and forces= 84.42 degrees. 1 2 0.00026647 0.00000010 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 3.41568 2.74475 2.76150 3.21523 3.38986 2.56828 2.70103 2.28536 2.50295 2.73216 2.60016 1.93939 2.67337 2.60058 1.91198 2.52506 2.53588 2.52997 2.52362 2.52886 2.51724 2.65774 2.62801 2.63945 2.62921 2.04480 2.63467 2.04277 2.62856 2.04574 2.04841 2.86752 2.06813 2.06874 2.05598 2.05284 2.82957 2.05802 2.06059 2.06935 2.05417 2.06186 2.06183 2.10344 1.91722 1.87787 1.78139 1.93476 1.82955 2.07664 2.06624 2.18137 1.97977 2.02487 2.29280 1.97540 2.00672 2.00225 2.00765 2.00266 2.12079 2.04907 2.11290 2.04765 2.16620 2.06904 2.09358 2.07271 2.11687 2.09514 2.10350 2.08453 2.08265 2.09440 2.10612 2.11283 2.07502 2.09531 1.84697 1.92792 1.93051 1.92882 1.92478 1.90455 2.19654 2.09396 1.99268 1.90832 1.88126 1.87670 1.94025 1.93754 1.91777 2.02569 2.07647 2.18096 2.18540 2.05172 2.04581 2.07290 2.02292 2.18731 1.93326 1.92379 1.90026 1.93536 1.89465 1.87502 1.82843 1.92885 1.94621 1.92576 1.92714 1.90664 -1.30111 2.32097 2.73070 0.06959 0.71193 -1.94917 3.00787 -0.16491 -0.94184 2.16858 0.96762 -2.20515 3.08705 -0.08108 -3.11509 -1.02704 1.08347 -0.05041 3.10220 3.12956 -1.07950 1.04483 0.31479 -2.82218 2.96492 -0.17204 -2.95728 0.17998 0.03696 -3.10897 2.99960 -0.13005 0.00746 -3.12220 -3.12056 0.00829 0.00550 3.12223 3.11116 -0.01735 -3.11532 0.01413 -0.00831 -3.12511 3.12749 -0.00226 -0.07950 3.08711 3.09441 -0.02217 -3.08771 0.06265 0.02285 -3.10997 -3.10806 0.02701 0.00670 -3.14143 -0.00772 3.13994 3.12487 -0.01065 0.00807 3.14106 -3.12706 0.00593 -0.00765 -3.14054 3.12783 -0.00506 3.13509 1.06010 -1.08039 1.04762 -1.02736 3.11533 -1.05971 -3.13469 1.00800 0.36012 2.50860 -1.72201 -2.80432 -0.65583 1.39674 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 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 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 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 -0.00000 -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 0.00001 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00007 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 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-0.00012 -0.00011 -0.00014 0.00080 0.00081 0.00087 0.00076 0.00077 0.00084 0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00007 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00006 0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00021 0.00006 0.00019 0.00004 0.00020 0.00004 -0.00006 -0.00005 -0.00007 -0.00006 -0.00006 -0.00005 0.00008 0.00010 -0.00007 -0.00006 -0.00007 0.00012 0.00013 -0.00020 -0.00021 -0.00020 -0.00024 -0.00024 -0.00006 -0.00006 0.00031 0.00031 -0.00012 -0.00012 -0.00030 -0.00032 0.00014 0.00012 -0.00004 -0.00002 -0.00002 -0.00006 0.00008 0.00006 -0.00005 -0.00007 0.00002 0.00006 0.00001 0.00003 0.00004 0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00005 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 -0.00004 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00003 0.00003 -0.00011 -0.00010 -0.00013 -0.00011 -0.00010 -0.00013 -0.00012 -0.00011 -0.00014 0.00080 0.00081 0.00087 0.00076 0.00077 0.00084 3.41571 2.74473 2.76148 3.21521 3.38989 2.56829 2.70105 2.28535 2.50294 2.73216 2.60018 1.93940 2.67340 2.60058 1.91199 2.52506 2.53588 2.52999 2.52361 2.52886 2.51725 2.65773 2.62801 2.63946 2.62921 2.04480 2.63467 2.04277 2.62857 2.04574 2.04841 2.86751 2.06813 2.06874 2.05598 2.05284 2.82957 2.05803 2.06059 2.06935 2.05418 2.06186 2.06183 2.10344 1.91722 1.87786 1.78141 1.93476 1.82953 2.07663 2.06625 2.18139 1.97984 2.02485 2.29280 1.97537 2.00671 2.00226 2.00766 2.00266 2.12079 2.04906 2.11290 2.04766 2.16620 2.06904 2.09358 2.07272 2.11685 2.09514 2.10351 2.08452 2.08265 2.09440 2.10612 2.11283 2.07502 2.09531 1.84698 1.92791 1.93050 1.92882 1.92479 1.90455 2.19655 2.09395 1.99267 1.90830 1.88126 1.87669 1.94026 1.93756 1.91777 2.02570 2.07648 2.18094 2.18541 2.05170 2.04582 2.07291 2.02291 2.18731 1.93325 1.92382 1.90026 1.93536 1.89459 1.87506 1.82844 1.92884 1.94622 1.92575 1.92713 1.90665 -1.30090 2.32103 2.73089 0.06963 0.71213 -1.94913 3.00780 -0.16496 -0.94190 2.16852 0.96756 -2.20520 3.08713 -0.08098 -3.11516 -1.02710 1.08340 -0.05029 3.10233 3.12936 -1.07971 1.04463 0.31455 -2.82241 2.96486 -0.17210 -2.95697 0.18029 0.03683 -3.10909 2.99930 -0.13037 0.00760 -3.12207 -3.12060 0.00827 0.00548 3.12217 3.11124 -0.01729 -3.11537 0.01406 -0.00829 -3.12506 3.12751 -0.00224 -0.07946 3.08713 3.09444 -0.02216 -3.08773 0.06265 0.02284 -3.10996 -3.10808 0.02696 0.00669 -3.14146 -0.00772 3.13992 3.12486 -0.01069 0.00807 3.14106 -3.12704 0.00594 -0.00764 -3.14053 3.12786 -0.00502 3.13498 1.06000 -1.08052 1.04751 -1.02746 3.11520 -1.05982 -3.13480 1.00787 0.36091 2.50940 -1.72114 -2.80355 -0.65506 1.39758 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001521 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.930109e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 2 3 3 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19 21 21 23 25 25 25 26 26 26 21 4 5 8 13 14 19 20 24 26 20 29 20 22 34 22 23 22 24 23 24 14 15 16 17 27 18 28 18 30 31 21 32 33 35 36 25 37 38 39 40 41 42 1.8075 1.4525 1.4613 1.7014 1.7938 1.3591 1.4293 1.2094 1.3245 1.4458 1.3759 1.0263 1.4147 1.3762 1.0118 1.3362 1.3419 1.3388 1.3354 1.3382 1.3321 1.4064 1.3907 1.3967 1.3913 1.0821 1.3942 1.081 1.391 1.0826 1.084 1.5174 1.0944 1.0947 1.088 1.0863 1.4973 1.0891 1.0904 1.0951 1.087 1.0911 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 8 14 24 2 2 20 20 20 22 22 22 23 2 2 14 3 3 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 3 21 21 32 6 6 8 1 1 1 19 19 35 9 9 10 10 10 12 7 7 11 23 23 23 37 37 38 7 7 7 40 40 41 2 2 2 2 2 2 3 7 8 8 8 9 9 9 10 11 12 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 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 5 8 13 8 13 13 19 26 20 29 29 22 34 34 23 24 24 14 15 15 13 16 16 17 27 27 18 28 28 18 30 30 17 31 31 21 32 33 32 33 33 8 9 9 19 35 36 35 36 36 10 11 11 12 25 25 11 12 12 37 38 39 38 39 39 40 41 42 41 42 42 120.518 109.8484 107.594 102.0663 110.8534 104.8252 118.9826 118.3871 124.9834 113.4325 116.0165 131.368 113.1818 114.9767 114.7204 115.0299 114.7442 121.512 117.4032 121.0602 117.3219 124.1141 118.5471 119.9532 118.7574 121.2875 120.0425 120.5219 119.4346 119.327 120.0005 120.6716 121.0561 118.8896 120.0525 105.8235 110.4616 110.6101 110.5131 110.282 109.1229 125.8526 119.9749 114.172 109.3385 107.7884 107.5272 111.168 111.013 109.88 116.0633 118.9732 124.9596 125.2144 117.555 117.2162 118.7684 115.9045 125.3238 110.7674 110.2253 108.8768 110.888 108.5552 107.4308 104.7615 110.515 111.5096 110.3377 110.417 109.2426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 13 13 4 4 5 5 8 8 19 19 14 14 14 26 26 24 24 24 2 2 29 29 22 22 34 34 20 20 34 34 23 23 22 22 24 24 22 22 24 24 23 23 2 2 15 15 2 2 14 14 3 3 13 13 13 13 27 27 14 14 28 28 15 15 30 30 3 3 3 32 32 32 33 33 33 10 10 10 12 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 23 23 23 23 23 8 8 8 8 8 8 13 13 13 13 13 13 14 14 19 19 19 24 24 26 26 26 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 22 22 24 24 23 23 24 24 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 25 25 25 25 25 20 29 20 29 20 29 14 15 14 15 14 15 13 16 21 32 33 11 12 40 41 42 6 9 6 9 6 8 6 8 10 11 10 11 9 11 12 25 9 10 7 12 10 25 7 11 3 16 3 16 17 27 17 27 18 28 18 28 18 30 18 30 17 31 17 31 16 31 16 31 1 35 36 1 35 36 1 35 36 37 38 39 37 38 -74.5481 132.9818 156.4575 3.9874 40.7907 -111.6794 172.338 -9.4486 -53.9632 124.2502 55.4408 -126.3458 176.8748 -4.6457 -178.4816 -58.8449 62.0782 -2.8881 177.7431 179.3104 -61.8508 59.8642 18.036 -161.6989 169.8775 -9.8574 -169.4397 10.3123 2.1174 -178.1306 171.8646 -7.4516 0.4274 -178.8887 -178.7948 0.4752 0.315 178.8906 178.2563 -0.9941 -178.4947 0.8095 -0.4759 -179.0558 179.1922 -0.1297 -4.555 176.8781 177.2966 -1.2703 -176.9129 3.5896 1.3091 -178.1884 -178.0785 1.5474 0.3837 -179.9904 -0.4424 179.9054 179.0421 -0.6101 0.4624 179.9695 -179.1675 0.3396 -0.4381 -179.9395 179.2117 -0.2897 179.6273 60.7395 -61.9018 60.0245 -58.8633 178.4953 -60.7167 -179.6045 57.7542 20.6331 143.7321 -98.6639 -160.6755 -37.5765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 710 A 684 A 684 1095 710 104 104 2888.5672561331 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 -0.0532927283 0.000000 6.702108 0.000000 3.971035 2.987167 0.000000 8.143089 1.452462 4.368028 0.000000 6.275380 1.461326 3.062883 2.529978 0.000000 7.094012 3.109285 3.841173 3.383702 4.396276 0.000000 4.869785 5.450558 4.908936 6.551479 4.782419 6.337450 0.000000 6.156321 1.701425 2.957510 2.585079 2.463702 2.303260 4.453350 0.000000 5.936620 3.951516 3.829036 4.680891 4.688463 2.274521 4.625522 2.342793 0.000000 5.426859 5.854837 5.010580 6.758888 6.182753 4.545366 3.996178 4.221573 2.301112 0.000000 4.950624 4.111040 3.743016 5.148646 4.071680 4.158997 2.289161 2.662365 2.339050 2.372325 0.000000 4.857018 6.442588 5.473976 7.513535 6.217029 6.221691 2.251728 5.023594 4.050857 2.379630 2.369581 0.000000 6.324202 1.793839 2.362145 2.627284 2.686940 3.105443 6.432174 2.770305 4.366345 6.296047 4.961663 7.146671 0.000000 5.113960 2.798779 1.359076 3.931139 3.266987 3.598699 6.143952 3.269946 4.355355 5.935451 4.788979 6.698003 1.406413 0.000000 7.542459 2.729136 3.647023 2.884891 3.743487 3.595256 7.791403 3.856064 5.346708 7.425961 6.243779 8.461460 1.390681 2.435202 0.000000 5.437085 4.081701 2.434589 5.033231 4.573501 4.433534 7.342430 4.587687 5.358893 6.845370 6.000080 7.731432 2.409638 1.396736 2.791748 0.000000 7.759383 4.036976 4.167803 4.271875 4.925139 4.434248 8.761503 5.022086 6.189883 8.167173 7.210323 9.294809 2.408714 2.811113 1.391317 2.424769 0.000000 6.816340 4.558836 3.687742 5.160285 5.250419 4.790715 8.555257 5.309424 6.187277 7.902719 7.096459 8.963067 2.766991 2.417544 2.401323 1.394206 1.390974 0.000000 2.717747 4.403788 1.429325 5.796556 4.295096 4.935093 5.084322 4.205893 4.548218 5.166654 4.250875 5.419296 3.676863 2.402617 4.836994 2.838227 5.064550 4.231697 0.000000 6.338090 2.733591 3.323559 3.349286 3.752774 1.209359 5.135258 1.375946 1.414685 3.672962 2.965208 5.107764 3.164849 3.498275 4.047707 4.583903 5.016297 5.232640 4.403645 0.000000 1.807498 4.912881 2.351247 6.352123 4.534769 5.518279 3.863343 4.384878 4.504428 4.519981 3.524926 4.209742 4.696827 3.643218 5.997709 4.321253 6.427241 5.706499 1.517428 4.703138 0.000000 5.267377 4.539745 4.025072 5.458354 4.880370 3.587047 3.476134 2.903385 1.376167 1.336205 1.338802 2.675103 5.120172 4.909735 6.282552 5.972070 7.139864 6.997190 4.476401 2.543320 3.975362 0.000000 5.194648 6.635176 5.608094 7.633163 6.695297 5.765370 3.449247 5.067992 3.505333 1.341929 2.667316 1.338217 7.172165 6.711913 8.399859 7.642116 9.154637 8.809427 5.557607 4.787220 4.574015 2.255200 0.000000 4.713623 5.244108 4.565870 6.328084 4.925835 5.476924 1.324503 3.934582 3.526044 2.672007 1.335444 1.332066 6.091444 5.769517 7.424573 6.925869 8.349308 8.122846 4.755372 4.292699 3.642158 2.255811 2.248888 0.000000 5.865236 8.091657 6.882067 9.075237 8.178094 6.960743 4.673491 6.509309 4.730180 2.429370 4.164562 2.421923 8.524397 7.974127 9.718803 8.778226 10.382721 9.949185 6.644978 6.091317 5.637097 3.630841 1.497343 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0.2582735 0.1341444 0.1155673 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= 684 RedAO= T EigKep= 1.84D-06 NBF= 684 NBsUse= 682 1.00D-06 EigRej= 7.08D-07 NBFU= 682 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= 695 695 695 695 695 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2051.80010722220 -2051.80010722267 -0.000000000477 -2051.80010722 2 2.045609666759e+03 -1.060329805629e+04 3.617374318904e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599308 LenY= 11323094498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13014 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= 780000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.16% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.01D-14 1.00D-09 XBig12= 2.94D+02 5.99D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.01D-14 1.00D-09 XBig12= 7.21D+01 1.57D+00. 126 vectors produced by pass 2 Test12= 6.01D-14 1.00D-09 XBig12= 5.69D-01 7.15D-02. 126 vectors produced by pass 3 Test12= 6.01D-14 1.00D-09 XBig12= 2.52D-03 3.28D-03. 126 vectors produced by pass 4 Test12= 6.01D-14 1.00D-09 XBig12= 8.05D-06 2.19D-04. 119 vectors produced by pass 5 Test12= 6.01D-14 1.00D-09 XBig12= 1.36D-08 8.50D-06. 53 vectors produced by pass 6 Test12= 6.01D-14 1.00D-09 XBig12= 1.97D-11 4.99D-07. 5 vectors produced by pass 7 Test12= 6.01D-14 1.00D-09 XBig12= 3.05D-14 2.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 807 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.907 -17.522 215.535 -12.103 -9.935 219.421 432.465 -43.962 335.248 -37.208 -14.954 360.890 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT52551.900S 2022-03-28T23:41:29.000 -101.56261 -89.08725 -19.19797 -19.19413 -19.13204 -19.13157 -19.12350 -14.39011 -14.36851 -14.35377 -14.34179 -14.33645 -10.34315 -10.33855 -10.33030 -10.28938 -10.28014 -10.26834 -10.25849 -10.24569 -10.22975 -10.20945 -10.20943 -10.20616 -10.19718 -10.18817 -9.47695 -8.14794 -7.24168 -7.23166 -7.23148 -6.11140 -6.10995 -6.10893 -1.14123 -1.13321 -1.11214 -1.09441 -1.05643 -1.02727 -0.98694 -0.94700 -0.93569 -0.90880 -0.89736 -0.88215 -0.80772 -0.79276 -0.78382 -0.75536 -0.75294 -0.72545 -0.70448 -0.67289 -0.66777 -0.64615 -0.62822 -0.61530 -0.61017 -0.59290 -0.57896 -0.56171 -0.54518 -0.53826 -0.53120 -0.52597 -0.52108 -0.50894 -0.49404 -0.48695 -0.47435 -0.47192 -0.47006 -0.46871 -0.46283 -0.45763 -0.45314 -0.44168 -0.43456 -0.43196 -0.41827 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1.89099 1.89420 1.89972 1.90419 1.91003 1.91636 1.93410 1.94707 1.95398 1.95978 1.96337 1.98478 2.00864 2.01599 2.02347 2.03796 2.05164 2.05543 2.06589 2.08075 2.08862 2.10366 2.11385 2.12186 2.12819 2.13872 2.14324 2.16589 2.18798 2.19962 2.20917 2.21608 2.23194 2.23549 2.26582 2.27801 2.29521 2.30191 2.30512 2.31615 2.32925 2.33592 2.35035 2.37619 2.38328 2.38786 2.40552 2.42766 2.43612 2.44512 2.45416 2.46254 2.49543 2.50303 2.50619 2.51407 2.51750 2.52873 2.53328 2.54243 2.54905 2.55784 2.56608 2.56794 2.57545 2.58277 2.58910 2.60477 2.61655 2.63441 2.64453 2.66675 2.67148 2.68243 2.69609 2.71188 2.72089 2.72317 2.73468 2.74111 2.75125 2.75675 2.76666 2.77655 2.77958 2.79605 2.80102 2.80689 2.81122 2.81985 2.82280 2.82810 2.84782 2.85025 2.85849 2.86157 2.86878 2.87238 2.88187 2.88980 2.90110 2.90536 2.91442 2.92086 2.93730 2.94738 2.95553 2.95979 2.96879 3.00040 3.01782 3.02339 3.02547 3.03755 3.04971 3.06812 3.08519 3.10499 3.11720 3.14208 3.15469 3.19553 3.19723 3.21263 3.22227 3.22499 3.24371 3.25771 3.29679 3.31137 3.34674 3.35848 3.36561 3.38597 3.41458 3.41792 3.45727 3.51120 3.52513 3.53808 3.54763 3.55436 3.61511 3.62126 3.65078 3.66183 3.69061 3.73657 3.74052 3.76527 3.77428 3.78198 3.80451 3.83452 3.85358 3.89678 3.93147 3.94554 3.96528 3.97706 3.99883 4.00669 4.01595 4.04491 4.06239 4.08732 4.11078 4.12423 4.20241 4.27072 4.37453 4.40075 4.46327 4.50903 4.67184 4.74824 4.82534 4.93102 4.98569 5.01779 5.04371 5.05199 5.09657 5.10429 5.11951 5.13813 5.17697 5.20879 5.27827 5.30719 5.33689 5.38863 5.47660 5.78455 5.80224 5.83766 8.21077 9.75889 17.37712 17.45619 17.58646 23.57698 23.80039 23.81799 23.84132 23.86122 23.86663 23.87716 23.90840 23.93230 23.93406 23.96374 24.03319 24.06815 24.16683 25.90292 26.01329 26.59747 35.51638 35.58176 35.62448 35.69443 35.70217 49.89169 49.94001 49.94735 49.96017 50.02727 189.32393 215.75260 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 Cl S O O O O O N N 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 0.272369 0.766295 -0.049322 0.033464 -0.264410 -0.190416 -0.082437 -0.382542 -0.421040 0.013660 -0.277965 -0.023799 -0.258917 0.380332 -0.100613 -0.120969 -0.441025 -0.448387 -0.309024 0.080311 -0.709811 0.150149 -0.131063 -0.060646 -0.415240 -0.209826 0.177055 0.142136 0.402525 0.136217 0.139273 0.188919 0.195040 0.353841 0.224064 0.206454 0.164504 0.170486 0.175337 0.172778 0.174405 0.177837 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S O O O O O N N N N N C C C C C C C C C C C C C C 0.272369 0.766295 -0.049322 0.033464 -0.264410 -0.190416 -0.082437 0.019983 -0.067198 0.013660 -0.277965 -0.023799 -0.258917 0.380332 0.076442 0.021167 -0.304808 -0.309113 0.074935 0.080311 -0.279292 0.150149 -0.131063 -0.060646 0.095088 0.315193 -0.00000 -4.08591243e-01 1.35190672e+00 -7.75011979e-01 3.16906779e+02 -1.75219106e+01 2.15534855e+02 -1.21030386e+01 -9.93459446e+00 2.19420839e+02 -2.4055 -1.6495 -0.0021 -0.0020 -0.0009 1.5352 10.8310 18.5965 21.5399 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 10.7978 18.5947 21.5394 35.3181 40.0988 57.1612 62.1796 71.9422 83.1045 94.5783 118.2428 126.0609 138.9406 153.0984 156.6978 185.0522 195.3005 216.1186 221.3599 227.2573 241.2770 253.0757 257.4791 274.8075 309.9342 323.5103 344.7321 359.6212 393.1825 421.5942 446.6828 497.5261 522.2510 537.1671 553.7128 558.6187 584.4264 602.3634 616.4196 636.8263 649.4531 679.2341 694.5043 720.6461 733.7019 747.4993 751.7952 757.9971 765.6678 769.8292 828.3227 833.0864 850.8428 864.5631 875.9693 952.4351 971.6906 1001.7055 1002.4161 1010.3418 1023.7525 1040.7807 1051.9014 1060.2766 1063.9475 1078.3129 1090.5317 1092.2106 1118.3001 1140.6023 1161.0184 1163.8471 1200.7982 1209.4347 1211.0729 1230.8875 1252.6212 1272.1473 1291.7120 1309.4967 1312.7930 1320.2227 1334.9193 1350.3797 1393.0893 1417.9150 1426.9259 1434.1896 1468.0955 1477.0549 1477.5094 1489.1408 1492.8184 1501.0159 1505.5320 1506.6922 1523.4663 1526.8527 1543.9544 1589.1988 1617.0710 1618.3394 1632.1529 1790.7580 3022.9623 3037.6615 3048.2473 3073.2377 3104.0753 3104.3872 3124.8002 3147.7174 3162.9377 3173.6283 3174.9266 3194.6436 3209.7856 3212.4560 3311.0033 3605.2830 5.9462 6.2456 1.0524 6.1183 6.8610 7.1008 8.5300 7.7261 2.4241 9.6334 3.6760 4.9512 2.6770 7.9919 5.8564 4.4781 5.5409 2.3085 8.4240 8.9403 8.9636 2.7875 2.0339 6.4072 7.4739 6.7827 7.0630 4.5582 7.7461 7.0173 5.1291 5.2756 5.5271 5.6281 4.7134 10.1484 6.2996 7.1362 2.6924 6.4214 1.2887 5.3669 3.9806 1.7308 3.4487 7.1882 7.3650 6.4190 1.3371 4.6545 3.0612 1.5131 5.8232 1.4092 4.3127 7.3910 1.3504 3.5239 1.5435 10.8834 1.8584 7.1138 7.6772 1.7387 1.2783 2.2139 4.4910 3.6998 6.5109 2.5612 1.2979 1.6594 1.1458 2.3512 1.2191 2.8724 5.9049 3.1405 1.2647 1.9950 5.8267 1.1053 5.8948 2.3865 1.5494 1.8342 1.3203 3.2635 1.1237 2.0855 1.1772 1.2191 1.0798 1.1132 1.2950 1.8964 1.3159 1.7456 3.8061 5.7094 5.6369 6.0148 5.7965 8.1345 1.0551 1.0424 1.0306 1.1103 1.0577 1.0911 1.1077 1.1050 1.1059 1.1095 1.0879 1.0917 1.0922 1.0948 1.0800 1.0771 0.0004 0.0013 0.0003 0.0045 0.0065 0.0137 0.0194 0.0236 0.0099 0.0508 0.0303 0.0464 0.0304 0.1104 0.0847 0.0904 0.1245 0.0635 0.2432 0.2720 0.3074 0.1052 0.0794 0.2851 0.4230 0.4182 0.4945 0.3473 0.7055 0.7349 0.6030 0.7694 0.8882 0.9568 0.8514 1.8659 1.2677 1.5256 0.6028 1.5343 0.3203 1.4589 1.1312 0.5296 1.0938 2.3664 2.4526 2.1730 0.4618 1.6252 1.2375 0.6187 2.4837 0.6206 1.9498 3.9502 0.7512 2.0833 0.9138 6.5456 1.1476 4.5402 5.0050 1.1516 0.8525 1.5167 3.1468 2.6004 4.7975 1.9632 1.0308 1.3243 0.9735 2.0263 1.0535 2.5641 5.4588 2.9945 1.2433 2.0156 5.9165 1.1351 6.1892 2.5641 1.7716 2.1727 1.5839 3.9550 1.4270 2.6807 1.5141 1.5928 1.4178 1.4777 1.7294 2.5365 1.7994 2.3977 5.3457 8.4957 8.6846 9.2813 9.0979 15.3694 5.6807 5.6674 5.6422 6.1784 6.0046 6.1954 6.3725 6.4508 6.5184 6.5837 6.4612 6.5646 6.6296 6.6569 6.9757 8.2490 0.0770 0.7423 0.2032 0.4420 0.3612 0.2741 0.4105 1.2933 2.2338 2.1770 3.4249 2.9173 4.0543 0.4781 0.7469 0.4619 5.1187 0.0454 2.0612 0.6412 7.0162 1.3019 4.3014 3.6304 0.8979 0.3526 2.1027 0.6298 2.2707 0.2947 22.1522 53.5657 3.1794 17.3678 15.3916 85.1923 81.9490 1.8877 24.8977 4.1739 70.6291 10.8075 14.4471 46.3794 15.7835 43.4889 20.6478 23.9638 57.3785 11.5326 44.2595 17.7586 27.1277 2.2388 89.1689 10.4598 1.2576 31.2250 5.2354 20.2211 13.6062 49.8747 58.3543 12.1759 3.2294 71.5373 8.4626 4.2222 182.6690 53.8087 2.7746 44.0271 8.5110 160.8068 0.8727 185.2163 10.8485 83.9368 9.3950 14.5996 452.4429 3.1631 2.1955 89.5515 64.0991 225.5087 20.3696 160.1511 60.1619 84.6905 14.9682 143.8764 21.0630 8.0597 141.0291 109.4209 93.6744 271.5630 231.9023 588.1990 626.9614 28.1364 70.5339 457.1235 16.4027 1.2525 14.8014 12.4615 11.3248 7.0858 11.1673 4.4514 15.6802 2.6521 4.1408 9.1936 1.9954 6.6063 696.5333 82.2588 0.09 0.08 0.16 -0.00 0.03 0.01 0.05 0.05 0.06 -0.03 0.01 0.01 0.01 0.04 0.01 0.00 -0.05 0.03 -0.07 0.05 -0.07 -0.01 0.05 0.01 0.00 -0.02 -0.01 -0.02 -0.13 -0.05 -0.03 0.04 -0.04 -0.06 -0.10 -0.08 0.01 0.01 -0.01 0.03 0.02 0.00 -0.01 -0.03 -0.06 0.02 -0.00 -0.04 -0.01 -0.05 -0.10 0.00 -0.04 -0.09 0.06 0.06 0.07 -0.00 -0.01 0.01 0.10 0.09 0.18 -0.02 -0.03 -0.03 -0.04 -0.15 -0.07 -0.05 -0.00 -0.06 -0.05 -0.26 -0.10 -0.07 0.12 -0.04 -0.03 -0.04 -0.07 0.04 0.01 -0.03 -0.01 0.08 0.00 -0.03 -0.07 -0.13 0.00 -0.05 -0.11 0.11 0.07 0.01 -0.01 0.03 0.06 0.01 -0.08 -0.00 0.18 0.16 0.20 0.06 0.06 0.27 -0.05 -0.37 -0.04 -0.05 -0.19 -0.05 -0.05 -0.27 -0.23 -0.10 0.14 -0.05 -0.04 0.12 -0.00 -0.09 0.14 -0.05 -0.02 0.00 0.18 0.00 0.02 0.04 -0.08 -0.04 -0.07 0.05 0.05 0.11 -0.02 0.07 0.01 0.05 -0.15 0.06 0.02 0.05 -0.04 0.02 -0.08 0.04 0.05 -0.11 0.02 0.09 0.03 -0.04 0.03 -0.04 -0.01 0.07 0.12 -0.07 -0.04 0.00 -0.03 -0.08 -0.03 -0.07 -0.04 0.02 -0.03 -0.11 -0.03 -0.13 -0.08 0.01 -0.09 -0.11 -0.02 -0.13 -0.08 -0.03 -0.01 0.04 -0.12 0.04 -0.05 -0.03 0.05 0.06 -0.04 -0.01 0.10 0.11 -0.06 0.04 0.04 -0.04 0.13 0.18 -0.08 -0.02 -0.02 -0.01 -0.01 0.04 0.00 -0.14 -0.06 -0.16 0.01 -0.06 0.02 -0.08 0.03 -0.09 -0.14 -0.02 -0.17 -0.04 -0.05 -0.01 -0.12 -0.00 0.00 0.07 -0.12 0.02 -0.01 -0.09 0.03 -0.10 0.01 0.03 0.24 0.43 -0.19 0.13 -0.06 -0.23 -0.00 0.20 0.20 -0.02 0.01 -0.02 -0.08 -0.04 0.00 0.03 -0.08 0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 0.00 0.02 0.03 -0.02 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.19 -0.41 0.17 -0.05 0.55 0.20 0.38 0.01 -0.51 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.03 0.00 0.02 0.00 -0.05 -0.06 -0.04 -0.01 0.04 0.02 -0.03 -0.11 0.01 -0.09 -0.04 -0.03 -0.15 -0.05 0.11 0.25 -0.03 -0.00 -0.04 -0.04 -0.03 -0.15 -0.02 -0.03 -0.11 -0.00 0.03 0.02 -0.02 0.05 0.11 -0.01 -0.02 -0.00 -0.01 -0.03 0.01 0.06 -0.01 0.04 0.00 -0.01 0.06 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triasulfuron CONF25 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 32 16 16 16 16 16 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 0 0 0 2 2 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 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 710 A 684 A 684 1095 710 104 104 2888.5672561331 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 -0.0532927283 0.000000 6.702108 0.000000 3.971035 2.987167 0.000000 8.143089 1.452462 4.368028 0.000000 6.275380 1.461326 3.062883 2.529978 0.000000 7.094012 3.109285 3.841173 3.383702 4.396276 0.000000 4.869785 5.450558 4.908936 6.551479 4.782419 6.337450 0.000000 6.156321 1.701425 2.957510 2.585079 2.463702 2.303260 4.453350 0.000000 5.936620 3.951516 3.829036 4.680891 4.688463 2.274521 4.625522 2.342793 0.000000 5.426859 5.854837 5.010580 6.758888 6.182753 4.545366 3.996178 4.221573 2.301112 0.000000 4.950624 4.111040 3.743016 5.148646 4.071680 4.158997 2.289161 2.662365 2.339050 2.372325 0.000000 4.857018 6.442588 5.473976 7.513535 6.217029 6.221691 2.251728 5.023594 4.050857 2.379630 2.369581 0.000000 6.324202 1.793839 2.362145 2.627284 2.686940 3.105443 6.432174 2.770305 4.366345 6.296047 4.961663 7.146671 0.000000 5.113960 2.798779 1.359076 3.931139 3.266987 3.598699 6.143952 3.269946 4.355355 5.935451 4.788979 6.698003 1.406413 0.000000 7.542459 2.729136 3.647023 2.884891 3.743487 3.595256 7.791403 3.856064 5.346708 7.425961 6.243779 8.461460 1.390681 2.435202 0.000000 5.437085 4.081701 2.434589 5.033231 4.573501 4.433534 7.342430 4.587687 5.358893 6.845370 6.000080 7.731432 2.409638 1.396736 2.791748 0.000000 7.759383 4.036976 4.167803 4.271875 4.925139 4.434248 8.761503 5.022086 6.189883 8.167173 7.210323 9.294809 2.408714 2.811113 1.391317 2.424769 0.000000 6.816340 4.558836 3.687742 5.160285 5.250419 4.790715 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8.809427 5.557607 4.787220 4.574015 2.255200 0.000000 4.713623 5.244108 4.565870 6.328084 4.925835 5.476924 1.324503 3.934582 3.526044 2.672007 1.335444 1.332066 6.091444 5.769517 7.424573 6.925869 8.349308 8.122846 4.755372 4.292699 3.642158 2.255811 2.248888 0.000000 5.865236 8.091657 6.882067 9.075237 8.178094 6.960743 4.673491 6.509309 4.730180 2.429370 4.164562 2.421923 8.524397 7.974127 9.718803 8.778226 10.382721 9.949185 6.644978 6.091317 5.637097 3.630841 1.497343 3.621788 0.000000 5.339511 4.554619 4.539417 5.599704 3.651280 6.099765 1.445796 3.928438 4.833424 4.869098 2.657227 3.581517 5.719700 5.633958 7.034329 6.918117 8.094258 8.032690 4.996713 4.938721 4.041575 3.995690 4.628869 2.380227 5.974909 0.000000 8.450935 2.812665 4.494474 2.403799 3.919910 3.777970 8.190152 4.049951 5.688916 7.877873 6.627653 8.935237 2.133725 3.404269 1.082062 3.873394 2.161093 3.392503 5.777610 4.301038 6.828334 6.686956 8.883716 7.850229 10.236007 7.342976 0.000000 4.833746 4.953873 2.715044 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4.295792 2.449147 6.926537 2.486065 0.000000 2.908603 4.887058 2.081916 6.256270 4.613946 5.786430 5.766028 5.006369 5.599750 6.239257 5.202072 6.315730 4.006302 2.703058 5.035484 2.820154 5.096729 4.148156 1.094410 5.330139 2.159676 5.537473 6.556689 5.623574 7.613548 5.546434 6.016785 2.348555 4.815545 6.115249 4.663724 0.000000 2.911576 4.984098 2.083983 6.292500 5.131349 4.855949 5.727701 4.619798 4.497145 5.045517 4.634074 5.653745 4.053370 2.727497 5.067108 2.806165 5.107476 4.139517 1.094728 4.487128 2.157006 4.545946 5.545840 5.183764 6.483547 5.819255 6.050679 2.290249 4.524688 6.120842 4.637977 1.783573 0.000000 6.394014 4.743556 4.480437 5.354223 5.607090 2.420321 5.469873 3.228300 1.011779 2.407196 3.220693 4.559211 4.936661 4.877031 5.765018 5.693669 6.469343 6.431411 5.075326 2.037628 5.124688 2.023214 3.740325 4.278247 4.721251 5.797801 6.112743 6.031085 3.441121 7.276726 7.223220 6.138084 4.814008 0.000000 2.377459 4.732180 2.616625 6.173000 4.046382 5.906646 3.389523 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0.2582735 0.1341444 0.1155673 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= 684 RedAO= T EigKep= 1.84D-06 NBF= 684 NBsUse= 682 1.00D-06 EigRej= 7.08D-07 NBFU= 682 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= 696 695 695 695 696 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2051.80010722250 -2051.80010722 1 2.045609666593e+03 -1.060329805487e+04 3.617374317648e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599308 LenY= 11323094498 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. PT347.400S 2022-03-28T23:42:13.000 -101.56261 -89.08725 -19.19797 -19.19413 -19.13204 -19.13157 -19.12350 -14.39011 -14.36851 -14.35377 -14.34179 -14.33645 -10.34315 -10.33855 -10.33030 -10.28938 -10.28014 -10.26834 -10.25849 -10.24569 -10.22975 -10.20945 -10.20943 -10.20616 -10.19718 -10.18817 -9.47695 -8.14794 -7.24168 -7.23166 -7.23148 -6.11140 -6.10995 -6.10893 -1.14123 -1.13321 -1.11214 -1.09441 -1.05643 -1.02727 -0.98694 -0.94700 -0.93569 -0.90880 -0.89736 -0.88215 -0.80772 -0.79276 -0.78382 -0.75536 -0.75294 -0.72545 -0.70448 -0.67289 -0.66777 -0.64615 -0.62822 -0.61530 -0.61017 -0.59290 -0.57896 -0.56171 -0.54518 -0.53826 -0.53120 -0.52597 -0.52108 -0.50894 -0.49404 -0.48695 -0.47435 -0.47192 -0.47006 -0.46871 -0.46283 -0.45763 -0.45314 -0.44168 -0.43456 -0.43196 -0.41827 -0.41522 -0.41424 -0.40827 -0.40164 -0.39584 -0.38623 -0.38164 -0.36578 -0.35698 -0.35535 -0.34648 -0.33498 -0.33004 -0.32605 -0.32287 -0.31853 -0.31321 -0.30939 -0.30535 -0.29812 -0.29285 -0.28711 -0.26249 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0.35870 0.36434 0.36713 0.36734 0.36937 0.37838 0.38343 0.38429 0.38621 0.39575 0.39972 0.40989 0.41480 0.42134 0.42366 0.42513 0.42925 0.43450 0.43827 0.44629 0.44734 0.45436 0.45769 0.46108 0.46905 0.47177 0.47508 0.48365 0.48511 0.49478 0.49771 0.50189 0.50965 0.51401 0.51612 0.52330 0.53026 0.53647 0.54060 0.54657 0.54923 0.55822 0.55904 0.56088 0.57262 0.57603 0.58104 0.58544 0.59048 0.59386 0.60241 0.60809 0.61543 0.62514 0.63000 0.63931 0.64722 0.64852 0.65785 0.65838 0.66595 0.66784 0.67900 0.68306 0.68727 0.69205 0.69525 0.70249 0.70735 0.71353 0.72046 0.72653 0.73238 0.73442 0.74037 0.74622 0.75494 0.76110 0.76732 0.77223 0.77838 0.78451 0.79360 0.79667 0.80816 0.82518 0.82822 0.83918 0.84407 0.84778 0.85245 0.86116 0.87075 0.87326 0.88489 0.88510 0.89137 0.89719 0.90204 0.91048 0.91914 0.92002 0.92927 0.93513 0.93604 0.93933 0.94555 0.95195 0.96365 0.96518 0.96872 0.97728 0.98218 0.98837 0.99271 0.99748 1.00548 1.00710 1.01502 1.02192 1.03469 1.03786 1.04319 1.04941 1.05810 1.06452 1.06933 1.07159 1.07736 1.08621 1.09646 1.10001 1.10311 1.11891 1.13408 1.13595 1.14802 1.15651 1.16305 1.17089 1.17325 1.18532 1.18976 1.20134 1.20946 1.21610 1.22165 1.23065 1.24296 1.24738 1.25467 1.25847 1.26571 1.26772 1.28435 1.28769 1.29313 1.31003 1.32055 1.32545 1.33416 1.34327 1.35512 1.36202 1.37491 1.38563 1.39242 1.39755 1.42234 1.42659 1.44205 1.44629 1.45577 1.47336 1.48755 1.50070 1.50471 1.51662 1.52363 1.53306 1.53688 1.54081 1.54245 1.54864 1.55973 1.56219 1.57206 1.58051 1.59110 1.59611 1.60016 1.61618 1.62499 1.62935 1.63348 1.64540 1.65192 1.66362 1.67025 1.67260 1.67631 1.67804 1.69352 1.70650 1.70849 1.71327 1.72553 1.73109 1.75000 1.75421 1.76518 1.76712 1.77814 1.79016 1.79542 1.80347 1.80747 1.82081 1.83452 1.84275 1.84634 1.85964 1.87526 1.88967 1.89099 1.89420 1.89972 1.90419 1.91003 1.91636 1.93410 1.94707 1.95398 1.95978 1.96337 1.98478 2.00864 2.01599 2.02347 2.03796 2.05164 2.05543 2.06589 2.08075 2.08862 2.10366 2.11385 2.12186 2.12819 2.13872 2.14324 2.16589 2.18798 2.19962 2.20917 2.21608 2.23194 2.23549 2.26582 2.27801 2.29521 2.30191 2.30512 2.31615 2.32925 2.33592 2.35035 2.37619 2.38328 2.38786 2.40552 2.42766 2.43612 2.44512 2.45416 2.46254 2.49543 2.50303 2.50619 2.51407 2.51750 2.52873 2.53328 2.54243 2.54905 2.55784 2.56608 2.56794 2.57545 2.58277 2.58910 2.60477 2.61655 2.63441 2.64453 2.66675 2.67148 2.68243 2.69609 2.71188 2.72089 2.72317 2.73468 2.74111 2.75125 2.75675 2.76666 2.77655 2.77958 2.79605 2.80102 2.80689 2.81122 2.81985 2.82280 2.82810 2.84782 2.85025 2.85849 2.86157 2.86878 2.87238 2.88187 2.88980 2.90110 2.90536 2.91442 2.92086 2.93730 2.94738 2.95553 2.95979 2.96879 3.00040 3.01782 3.02339 3.02547 3.03755 3.04971 3.06812 3.08519 3.10499 3.11720 3.14208 3.15469 3.19553 3.19723 3.21263 3.22227 3.22499 3.24371 3.25771 3.29679 3.31137 3.34674 3.35848 3.36561 3.38597 3.41458 3.41792 3.45727 3.51120 3.52513 3.53808 3.54763 3.55436 3.61511 3.62126 3.65078 3.66183 3.69061 3.73657 3.74052 3.76527 3.77428 3.78198 3.80451 3.83452 3.85358 3.89678 3.93147 3.94554 3.96528 3.97706 3.99883 4.00669 4.01595 4.04491 4.06239 4.08732 4.11078 4.12423 4.20241 4.27072 4.37453 4.40075 4.46327 4.50903 4.67184 4.74824 4.82534 4.93102 4.98569 5.01779 5.04371 5.05199 5.09657 5.10429 5.11951 5.13813 5.17697 5.20879 5.27827 5.30719 5.33689 5.38863 5.47660 5.78455 5.80224 5.83766 8.21077 9.75889 17.37712 17.45619 17.58646 23.57698 23.80039 23.81799 23.84132 23.86122 23.86663 23.87716 23.90840 23.93230 23.93406 23.96374 24.03319 24.06815 24.16683 25.90292 26.01329 26.59747 35.51638 35.58176 35.62448 35.69443 35.70217 49.89169 49.94001 49.94735 49.96017 50.02727 189.32393 215.75260 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 Cl S O O O O O N N 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 0.272369 0.766295 -0.049322 0.033464 -0.264410 -0.190416 -0.082437 -0.382542 -0.421040 0.013660 -0.277965 -0.023798 -0.258917 0.380332 -0.100613 -0.120969 -0.441025 -0.448387 -0.309024 0.080311 -0.709811 0.150149 -0.131063 -0.060646 -0.415240 -0.209826 0.177055 0.142136 0.402525 0.136217 0.139273 0.188919 0.195040 0.353841 0.224064 0.206454 0.164504 0.170486 0.175337 0.172778 0.174405 0.177837 -0.00000 -1.0385 3.4362 -1.9699 4.0947 -162.7704 -171.8449 -167.8827 21.1355 -0.5742 -3.5711 4.7289 -4.3456 -0.3833 21.1355 -0.5742 -3.5711 66.6648 9.8096 31.8882 -6.6908 26.2786 -73.9453 -40.6366 5.5166 -6.4951 -4.1223 -7584.1272 -3364.2370 -1819.6739 86.0750 92.0942 140.1312 -34.4726 -46.5498 -10.8722 -1946.7136 -1687.3950 -855.5291 -51.3503 -41.7627 43.6333 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FRESNEDILLAS APULGAR 2022-03-28T00:00:00.000 0 Wavefunction triasulfuron CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.8001072 RMSD=3.417e-09 Dipole=-0.0955556,-1.5933861,0.2173304 Quadrupole=11.5998287,-6.5869167,-5.012912,9.0624214,-7.240783,5.4315 PG=C01 [X(C14H16Cl1N5O5S1)] 0 0.8840372251 -3.2147813479 2.7206379565 0 -1.5317656057 2.2961295143 -0.2309733705 0 -1.2903567532 -0.4900706749 0.8187762899 0 -2.0328839859 3.3904521273 -1.0439819987 0 -1.0150602863 2.5462040189 1.1128832413 0 -1.2079466405 0.649549474 -2.8485231967 0 3.4071329395 0.7654544755 1.4932360805 0 -0.1958913426 1.5722518826 -0.9966677168 0 0.8868737338 -0.0460124584 -2.2995560121 0 2.8352650125 -1.2135395053 -1.9310869812 0 2.1321698061 0.4375922191 -0.3795244186 0 4.1179037586 -0.7895070434 0.0279107778 0 -2.7920528478 1.0198970882 -0.203296548 0 -2.5488347979 -0.2410864559 0.3700821935 0 -4.0360706046 1.3371278301 -0.7378799415 0 -3.5945475499 -1.1658235642 0.4171738844 0 -5.0715874182 0.4093552592 -0.6858539787 0 -4.844076542 -0.8336610426 -0.1045121503 0 -1.0202602227 -1.734128892 1.4686516102 0 -0.2683479808 0.7440127348 -2.0930234959 0 0.4410011393 -1.6804387595 1.8741378378 0 1.9882626762 -0.2716016412 -1.5059015346 0 3.8858275987 -1.4290448868 -1.124459012 0 3.2087086019 0.1297931068 0.3483035408 0 4.8625006116 -2.4899994135 -1.5275989627 0 2.4800406225 1.8090633284 1.8696767657 0 -4.1735218954 2.3075465361 -1.1964143438 0 -3.4430133511 -2.1443082782 0.8509258525 0 0.6008140806 1.4185656136 -0.3682637797 0 -6.0407242103 0.6560641134 -1.1003873917 0 -5.6421881207 -1.5657154235 -0.0585707278 0 -1.6586606331 -1.8520360686 2.3497164638 0 -1.1939262647 -2.5715519663 0.7852831118 0 0.8296240898 -0.6268771725 -3.126003169 0 0.6285046306 -0.8565894021 2.5595690323 0 1.0838697928 -1.5899400845 1.0031524612 0 4.7870825788 -2.6993188947 -2.5936887084 0 5.8763815436 -2.1899582347 -1.2610783897 0 4.6362463019 -3.4081342071 -0.9753489436 0 2.8384690606 2.1638339603 2.8326326541 0 2.4967626531 2.6177786738 1.1374391163 0 1.4621882224 1.426568792 1.9597954596 Gaussian 16 28-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H16ClN5O5S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.6982999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;8;9;10;11;12;3;4;5;6;7;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.884,-3.2148,2.7206;-1.5318,2.2961,-.231;-1.2904,-.4901,.8188;-2.0329,3.3905,-1.044;-1.0151,2.5462,1.1129;-1.2079,.6495,-2.8485;3.4071,.7655,1.4932;-.1959,1.5723,-.9967;.8869,-.046,-2.2996;2.8353,-1.2135,-1.9311;2.1322,.4376,-.3795;4.1179,-.7895,.0279;-2.7921,1.0199,-.2033;-2.5488,-.2411,.3701;-4.0361,1.3371,-.7379;-3.5945,-1.1658,.4172;-5.0716,.4094,-.6859;-4.8441,-.8337,-.1045;-1.0203,-1.7341,1.4687;-.2683,.744,-2.093;.441,-1.6804,1.8741;1.9883,-.2716,-1.5059;3.8858,-1.429,-1.1245;3.2087,.1298,.3483;4.8625,-2.49,-1.5276;2.48,1.8091,1.8697;-4.1735,2.3075,-1.1964;-3.443,-2.1443,.8509;.6008,1.4186,-.3683;-6.0407,.6561,-1.1004;-5.6422,-1.5657,-.0586;-1.6587,-1.852,2.3497;-1.1939,-2.5716,.7853;.8296,-.6269,-3.126;.6285,-.8566,2.5596;1.0839,-1.5899,1.0032;4.7871,-2.6993,-2.5937;5.8764,-2.19,-1.2611;4.6362,-3.4081,-.9753;2.8385,2.1638,2.8326;2.4968,2.6178,1.1374;1.4622,1.4266,1.9598; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triasulfuron CONF25 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 32 16 16 16 16 16 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 0 0 0 2 2 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 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 710 A 684 A 684 1095 710 104 104 2888.5672561331 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 -0.0532927283 0.000000 6.702108 0.000000 3.971035 2.987167 0.000000 8.143089 1.452462 4.368028 0.000000 6.275380 1.461326 3.062883 2.529978 0.000000 7.094012 3.109285 3.841173 3.383702 4.396276 0.000000 4.869785 5.450558 4.908936 6.551479 4.782419 6.337450 0.000000 6.156321 1.701425 2.957510 2.585079 2.463702 2.303260 4.453350 0.000000 5.936620 3.951516 3.829036 4.680891 4.688463 2.274521 4.625522 2.342793 0.000000 5.426859 5.854837 5.010580 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0.2582735 0.1341444 0.1155673 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= 684 RedAO= T EigKep= 1.84D-06 NBF= 684 NBsUse= 682 1.00D-06 EigRej= 7.08D-07 NBFU= 682 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= 696 695 695 695 696 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2051.80010722250 -2051.80010722 1 2.045609666593e+03 -1.060329805487e+04 3.617374317648e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599308 LenY= 11323094498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6844 264.67 0.0208 0.000 103 108 0.10090 104 105 0.66882 104 106 0.17719 -2051.62795880 2 Singlet-A 4.8683 254.68 0.0405 0.000 103 108 0.18601 104 105 -0.19815 104 106 0.59871 104 107 0.16201 3 Singlet-A 4.9207 251.97 0.0011 0.000 98 105 -0.10504 99 105 -0.13603 100 105 0.15344 101 105 0.59727 101 106 -0.18423 101 107 0.10444 102 105 -0.12281 4 Singlet-A 5.1765 239.51 0.0009 0.000 104 106 -0.18920 104 107 0.65496 5 Singlet-A 5.2017 238.35 0.0181 0.000 98 105 -0.25656 99 105 0.23536 100 105 0.51477 101 105 -0.12238 103 105 0.21770 6 Singlet-A 5.2392 236.65 0.1132 0.000 98 105 0.16964 99 105 -0.12569 102 105 0.39197 102 106 -0.13680 102 107 0.13401 103 105 0.45519 7 Singlet-A 5.3218 232.97 0.0012 0.000 99 107 -0.14384 101 105 -0.18978 101 106 -0.21262 101 107 0.56612 102 105 0.11844 8 Singlet-A 5.4096 229.19 0.0200 0.000 97 105 0.12207 98 105 -0.16049 99 105 -0.12887 99 107 0.13550 101 107 -0.13876 102 105 0.40565 103 105 -0.38808 103 106 -0.10660 104 108 0.10967 9 Singlet-A 5.5304 224.19 0.0287 0.000 98 105 0.29827 99 105 0.38323 99 107 -0.14818 101 105 0.10837 101 107 0.10901 102 107 0.15138 103 105 -0.11654 103 106 -0.28661 104 108 0.19178 10 Singlet-A 5.6034 221.26 0.0096 0.000 98 107 0.15052 99 105 0.13884 99 107 -0.13560 100 106 0.14992 100 107 -0.28708 102 105 0.14874 103 105 -0.19284 103 106 0.39603 104 108 -0.25513 PT23912.300S 2022-03-29T00:32:12.000 -101.56261 -89.08725 -19.19797 -19.19413 -19.13204 -19.13157 -19.12350 -14.39011 -14.36851 -14.35377 -14.34179 -14.33645 -10.34315 -10.33855 -10.33030 -10.28938 -10.28014 -10.26834 -10.25849 -10.24569 -10.22975 -10.20945 -10.20943 -10.20616 -10.19718 -10.18817 -9.47695 -8.14794 -7.24168 -7.23166 -7.23148 -6.11140 -6.10995 -6.10893 -1.14123 -1.13321 -1.11214 -1.09441 -1.05643 -1.02727 -0.98694 -0.94700 -0.93569 -0.90880 -0.89736 -0.88215 -0.80772 -0.79276 -0.78382 -0.75536 -0.75294 -0.72545 -0.70448 -0.67289 -0.66777 -0.64615 -0.62822 -0.61530 -0.61017 -0.59290 -0.57896 -0.56171 -0.54518 -0.53826 -0.53120 -0.52597 -0.52108 -0.50894 -0.49404 -0.48695 -0.47435 -0.47192 -0.47006 -0.46871 -0.46283 -0.45763 -0.45314 -0.44168 -0.43456 -0.43196 -0.41827 -0.41522 -0.41424 -0.40827 -0.40164 -0.39584 -0.38623 -0.38164 -0.36578 -0.35698 -0.35535 -0.34648 -0.33498 -0.33004 -0.32605 -0.32287 -0.31853 -0.31321 -0.30939 -0.30535 -0.29812 -0.29285 -0.28711 -0.26249 -0.07057 -0.05983 -0.05404 -0.03246 -0.01960 -0.01360 -0.00631 0.00293 0.00532 0.00703 0.01274 0.01880 0.02301 0.02749 0.02901 0.03257 0.03834 0.04432 0.04667 0.04764 0.04915 0.05203 0.06105 0.06298 0.06459 0.06811 0.07007 0.07482 0.07676 0.07714 0.08262 0.08429 0.08981 0.09111 0.09417 0.09747 0.09973 0.10170 0.10407 0.10792 0.11238 0.11284 0.11917 0.12033 0.12341 0.12681 0.12944 0.13070 0.13557 0.13581 0.13806 0.14497 0.14684 0.14927 0.15135 0.15289 0.15608 0.15858 0.16295 0.16688 0.17035 0.17244 0.17451 0.17697 0.17822 0.18203 0.18328 0.18888 0.19429 0.19547 0.19721 0.19797 0.20155 0.20469 0.20540 0.20907 0.21266 0.21392 0.21484 0.21721 0.22027 0.22392 0.22880 0.23406 0.23557 0.23970 0.24172 0.24403 0.24657 0.24854 0.25335 0.25585 0.26043 0.26155 0.26622 0.27033 0.27233 0.27329 0.27456 0.28247 0.28388 0.28735 0.28958 0.29000 0.29738 0.30124 0.30292 0.30690 0.31135 0.31387 0.31426 0.31604 0.31902 0.32127 0.32626 0.33031 0.33255 0.33285 0.33589 0.33918 0.34668 0.34836 0.35038 0.35695 0.35870 0.36434 0.36713 0.36734 0.36937 0.37838 0.38343 0.38429 0.38621 0.39575 0.39972 0.40989 0.41480 0.42134 0.42366 0.42513 0.42925 0.43450 0.43827 0.44629 0.44734 0.45436 0.45769 0.46108 0.46905 0.47177 0.47508 0.48365 0.48511 0.49478 0.49771 0.50189 0.50965 0.51401 0.51612 0.52330 0.53026 0.53647 0.54060 0.54657 0.54923 0.55822 0.55904 0.56088 0.57262 0.57603 0.58104 0.58544 0.59048 0.59386 0.60241 0.60809 0.61543 0.62514 0.63000 0.63931 0.64722 0.64852 0.65785 0.65838 0.66595 0.66784 0.67900 0.68306 0.68727 0.69205 0.69525 0.70249 0.70735 0.71353 0.72046 0.72653 0.73238 0.73442 0.74037 0.74622 0.75494 0.76110 0.76732 0.77223 0.77838 0.78451 0.79360 0.79667 0.80816 0.82518 0.82822 0.83918 0.84407 0.84778 0.85245 0.86116 0.87075 0.87326 0.88489 0.88510 0.89137 0.89719 0.90204 0.91048 0.91914 0.92002 0.92927 0.93513 0.93604 0.93933 0.94555 0.95195 0.96365 0.96518 0.96872 0.97728 0.98218 0.98837 0.99271 0.99748 1.00548 1.00710 1.01502 1.02192 1.03469 1.03786 1.04319 1.04941 1.05810 1.06452 1.06933 1.07159 1.07736 1.08621 1.09646 1.10001 1.10311 1.11891 1.13408 1.13595 1.14802 1.15651 1.16305 1.17089 1.17325 1.18532 1.18976 1.20134 1.20946 1.21610 1.22165 1.23065 1.24296 1.24738 1.25467 1.25847 1.26571 1.26772 1.28435 1.28769 1.29313 1.31003 1.32055 1.32545 1.33416 1.34327 1.35512 1.36202 1.37491 1.38563 1.39242 1.39755 1.42234 1.42659 1.44205 1.44629 1.45577 1.47336 1.48755 1.50070 1.50471 1.51662 1.52363 1.53306 1.53688 1.54081 1.54245 1.54864 1.55973 1.56219 1.57206 1.58051 1.59110 1.59611 1.60016 1.61618 1.62499 1.62935 1.63348 1.64540 1.65192 1.66362 1.67025 1.67260 1.67631 1.67804 1.69352 1.70650 1.70849 1.71327 1.72553 1.73109 1.75000 1.75421 1.76518 1.76712 1.77814 1.79016 1.79542 1.80347 1.80747 1.82081 1.83452 1.84275 1.84634 1.85964 1.87526 1.88967 1.89099 1.89420 1.89972 1.90419 1.91003 1.91636 1.93410 1.94707 1.95398 1.95978 1.96337 1.98478 2.00864 2.01599 2.02347 2.03796 2.05164 2.05543 2.06589 2.08075 2.08862 2.10366 2.11385 2.12186 2.12819 2.13872 2.14324 2.16589 2.18798 2.19962 2.20917 2.21608 2.23194 2.23549 2.26582 2.27801 2.29521 2.30191 2.30512 2.31615 2.32925 2.33592 2.35035 2.37619 2.38328 2.38786 2.40552 2.42766 2.43612 2.44512 2.45416 2.46254 2.49543 2.50303 2.50619 2.51407 2.51750 2.52873 2.53328 2.54243 2.54905 2.55784 2.56608 2.56794 2.57545 2.58277 2.58910 2.60477 2.61655 2.63441 2.64453 2.66675 2.67148 2.68243 2.69609 2.71188 2.72089 2.72317 2.73468 2.74111 2.75125 2.75675 2.76666 2.77655 2.77958 2.79605 2.80102 2.80689 2.81122 2.81985 2.82280 2.82810 2.84782 2.85025 2.85849 2.86157 2.86878 2.87238 2.88187 2.88980 2.90110 2.90536 2.91442 2.92086 2.93730 2.94738 2.95553 2.95979 2.96879 3.00040 3.01782 3.02339 3.02547 3.03755 3.04971 3.06812 3.08519 3.10499 3.11720 3.14208 3.15469 3.19553 3.19723 3.21263 3.22227 3.22499 3.24371 3.25771 3.29679 3.31137 3.34674 3.35848 3.36561 3.38597 3.41458 3.41792 3.45727 3.51120 3.52513 3.53808 3.54763 3.55436 3.61511 3.62126 3.65078 3.66183 3.69061 3.73657 3.74052 3.76527 3.77428 3.78198 3.80451 3.83452 3.85358 3.89678 3.93147 3.94554 3.96528 3.97706 3.99883 4.00669 4.01595 4.04491 4.06239 4.08732 4.11078 4.12423 4.20241 4.27072 4.37453 4.40075 4.46327 4.50903 4.67184 4.74824 4.82534 4.93102 4.98569 5.01779 5.04371 5.05199 5.09657 5.10429 5.11951 5.13813 5.17697 5.20879 5.27827 5.30719 5.33689 5.38863 5.47660 5.78455 5.80224 5.83766 8.21077 9.75889 17.37712 17.45619 17.58646 23.57698 23.80039 23.81799 23.84132 23.86122 23.86663 23.87716 23.90840 23.93230 23.93406 23.96374 24.03319 24.06815 24.16683 25.90292 26.01329 26.59747 35.51638 35.58176 35.62448 35.69443 35.70217 49.89169 49.94001 49.94735 49.96017 50.02727 189.32393 215.75260 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 Cl S O O O O O N N 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 0.272369 0.766295 -0.049322 0.033464 -0.264410 -0.190416 -0.082437 -0.382542 -0.421040 0.013660 -0.277965 -0.023798 -0.258917 0.380332 -0.100613 -0.120969 -0.441025 -0.448387 -0.309024 0.080311 -0.709811 0.150149 -0.131063 -0.060646 -0.415240 -0.209826 0.177055 0.142136 0.402525 0.136217 0.139273 0.188919 0.195040 0.353841 0.224064 0.206454 0.164504 0.170486 0.175337 0.172778 0.174405 0.177837 -0.00000 -1.0385 3.4362 -1.9699 4.0947 -162.7704 -171.8449 -167.8827 21.1355 -0.5742 -3.5711 4.7289 -4.3456 -0.3833 21.1355 -0.5742 -3.5711 66.6648 9.8096 31.8882 -6.6908 26.2786 -73.9453 -40.6366 5.5166 -6.4951 -4.1223 -7584.1272 -3364.2370 -1819.6739 86.0750 92.0942 140.1312 -34.4726 -46.5498 -10.8722 -1946.7136 -1687.3950 -855.5291 -51.3503 -41.7627 43.6333 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FRESNEDILLAS APULGAR 2022-03-29T00:00:00.000 0 Electronic spectrum triasulfuron CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.8001072 RMSD=4.602e-09 PG=C01 [X(C14H16Cl1N5O5S1)] 0 0.8840372251 -3.2147813479 2.7206379565 0 -1.5317656057 2.2961295143 -0.2309733705 0 -1.2903567532 -0.4900706749 0.8187762899 0 -2.0328839859 3.3904521273 -1.0439819987 0 -1.0150602863 2.5462040189 1.1128832413 0 -1.2079466405 0.649549474 -2.8485231967 0 3.4071329395 0.7654544755 1.4932360805 0 -0.1958913426 1.5722518826 -0.9966677168 0 0.8868737338 -0.0460124584 -2.2995560121 0 2.8352650125 -1.2135395053 -1.9310869812 0 2.1321698061 0.4375922191 -0.3795244186 0 4.1179037586 -0.7895070434 0.0279107778 0 -2.7920528478 1.0198970882 -0.203296548 0 -2.5488347979 -0.2410864559 0.3700821935 0 -4.0360706046 1.3371278301 -0.7378799415 0 -3.5945475499 -1.1658235642 0.4171738844 0 -5.0715874182 0.4093552592 -0.6858539787 0 -4.844076542 -0.8336610426 -0.1045121503 0 -1.0202602227 -1.734128892 1.4686516102 0 -0.2683479808 0.7440127348 -2.0930234959 0 0.4410011393 -1.6804387595 1.8741378378 0 1.9882626762 -0.2716016412 -1.5059015346 0 3.8858275987 -1.4290448868 -1.124459012 0 3.2087086019 0.1297931068 0.3483035408 0 4.8625006116 -2.4899994135 -1.5275989627 0 2.4800406225 1.8090633284 1.8696767657 0 -4.1735218954 2.3075465361 -1.1964143438 0 -3.4430133511 -2.1443082782 0.8509258525 0 0.6008140806 1.4185656136 -0.3682637797 0 -6.0407242103 0.6560641134 -1.1003873917 0 -5.6421881207 -1.5657154235 -0.0585707278 0 -1.6586606331 -1.8520360686 2.3497164638 0 -1.1939262647 -2.5715519663 0.7852831118 0 0.8296240898 -0.6268771725 -3.126003169 0 0.6285046306 -0.8565894021 2.5595690323 0 1.0838697928 -1.5899400845 1.0031524612 0 4.7870825788 -2.6993188947 -2.5936887084 0 5.8763815436 -2.1899582347 -1.2610783897 0 4.6362463019 -3.4081342071 -0.9753489436 0 2.8384690606 2.1638339603 2.8326326541 0 2.4967626531 2.6177786738 1.1374391163 0 1.4621882224 1.426568792 1.9597954596 Gaussian 16 29-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H16ClN5O5S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.6982999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;8;9;10;11;12;3;4;5;6;7;2;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0S0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.884,-3.2148,2.7206;-1.5318,2.2961,-.231;-1.2904,-.4901,.8188;-2.0329,3.3905,-1.044;-1.0151,2.5462,1.1129;-1.2079,.6495,-2.8485;3.4071,.7655,1.4932;-.1959,1.5723,-.9967;.8869,-.046,-2.2996;2.8353,-1.2135,-1.9311;2.1322,.4376,-.3795;4.1179,-.7895,.0279;-2.7921,1.0199,-.2033;-2.5488,-.2411,.3701;-4.0361,1.3371,-.7379;-3.5945,-1.1658,.4172;-5.0716,.4094,-.6859;-4.8441,-.8337,-.1045;-1.0203,-1.7341,1.4687;-.2683,.744,-2.093;.441,-1.6804,1.8741;1.9883,-.2716,-1.5059;3.8858,-1.429,-1.1245;3.2087,.1298,.3483;4.8625,-2.49,-1.5276;2.48,1.8091,1.8697;-4.1735,2.3075,-1.1964;-3.443,-2.1443,.8509;.6008,1.4186,-.3683;-6.0407,.6561,-1.1004;-5.6422,-1.5657,-.0586;-1.6587,-1.852,2.3497;-1.1939,-2.5716,.7853;.8296,-.6269,-3.126;.6285,-.8566,2.5596;1.0839,-1.5899,1.0032;4.7871,-2.6993,-2.5937;5.8764,-2.19,-1.2611;4.6362,-3.4081,-.9753;2.8385,2.1638,2.8326;2.4968,2.6178,1.1374;1.4622,1.4266,1.9598; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triasulfuron CONF25 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 32 16 16 16 16 16 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 0 0 0 2 2 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 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1330 A 1174 A 1174 1715 1330 104 104 2888.5672561331 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 -0.0532927283 0.000000 6.702108 0.000000 3.971035 2.987167 0.000000 8.143089 1.452462 4.368028 0.000000 6.275380 1.461326 3.062883 2.529978 0.000000 7.094012 3.109285 3.841173 3.383702 4.396276 0.000000 4.869785 5.450558 4.908936 6.551479 4.782419 6.337450 0.000000 6.156321 1.701425 2.957510 2.585079 2.463702 2.303260 4.453350 0.000000 5.936620 3.951516 3.829036 4.680891 4.688463 2.274521 4.625522 2.342793 0.000000 5.426859 5.854837 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0.2582735 0.1341444 0.1155673 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= 1174 RedAO= T EigKep= 1.36D-06 NBF= 1174 NBsUse= 1171 1.00D-06 EigRej= 8.64D-07 NBFU= 1171 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= 1294 1285 1294 1294 1294 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2051.80466952382 -2051.94011351662 -0.135443992795 -2051.93540121178 0.004712304839 -2051.94303229099 -0.007631079212 -2051.94323058632 -0.000198295325 -2051.94325526631 -0.000024679991 -2051.94326029308 -0.000005026777 -2051.94326077894 -0.000000485855 -2051.94326083468 -0.000000055746 -2051.94326084079 -0.000000006104 -2051.94326084134 -0.000000000548 -2051.94326084165 -0.000000000310 -2051.94326084123 0.000000000411 -2051.94326084 13 2.045063450674e+03 -1.060387758900e+04 3.618356914081e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321060444 LenY= 11319290214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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10.70780 10.71506 10.74716 10.89129 10.97728 11.05548 11.16489 11.20752 11.27458 11.31276 11.46096 11.51275 11.78211 14.35625 14.36678 14.39062 14.40589 14.41060 14.42523 14.45018 14.46590 14.47096 14.48307 14.49166 14.51745 14.53090 14.53245 14.55109 14.57217 14.66332 14.69824 14.80868 14.87947 15.00819 15.02599 15.08761 15.10896 15.13700 17.88005 18.00732 18.28793 24.01444 24.18272 24.28338 24.40279 24.46121 24.91912 24.95697 25.02782 25.16210 25.18615 25.23746 25.33846 25.38392 25.77424 26.08991 26.34822 27.90786 35.99107 36.12048 36.27845 36.29228 36.42161 50.08639 50.21244 50.26310 50.27953 50.49872 190.23017 216.06433 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 Cl S O O O O O N N 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 -0.459157 0.785490 -0.616000 -0.454232 -0.527261 -0.731489 -0.614324 -0.471809 -1.014700 -0.940781 -0.807986 -0.943366 -0.216545 0.717299 0.031817 -0.271473 -0.175494 -0.244160 0.242019 1.393788 -0.463848 1.329056 0.614185 1.167795 -0.307967 -0.195689 0.168234 0.140936 0.381413 0.140912 0.138898 0.193667 0.198987 0.253111 0.217313 0.286443 0.153149 0.160181 0.168227 0.158161 0.181869 0.233333 -0.00000 -1.2311 3.2788 -1.7931 3.9346 -161.9487 -170.7503 -166.6585 20.3656 -0.6374 -3.3466 4.5038 -4.2978 -0.2060 20.3656 -0.6374 -3.3466 60.1620 6.2509 33.6518 -6.2575 24.4477 -70.1268 -40.6350 4.8446 -5.5444 -4.0243 -7574.7977 -3343.2655 -1811.5649 74.8856 91.5399 125.2123 -33.1438 -44.3974 -11.4050 -1935.3467 -1677.3777 -852.4604 -48.7024 -39.2845 41.7453 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FRESNEDILLAS APULGAR 2022-03-29T00:00:00.000 0 Single Point triasulfuron CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.9432608 RMSD=2.516e-09 Dipole=0.0031987,-1.5291968,0.2404985 Quadrupole=11.1482804,-6.4391569,-4.7091234,8.7496807,-6.9145084,5.2980418 PG=C01 [X(C14H16Cl1N5O5S1)] 0 0.8840372251 -3.2147813479 2.7206379565 0 -1.5317656057 2.2961295143 -0.2309733705 0 -1.2903567532 -0.4900706749 0.8187762899 0 -2.0328839859 3.3904521273 -1.0439819987 0 -1.0150602863 2.5462040189 1.1128832413 0 -1.2079466405 0.649549474 -2.8485231967 0 3.4071329395 0.7654544755 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-5.6421881207 -1.5657154235 -0.0585707278 0 -1.6586606331 -1.8520360686 2.3497164638 0 -1.1939262647 -2.5715519663 0.7852831118 0 0.8296240898 -0.6268771725 -3.126003169 0 0.6285046306 -0.8565894021 2.5595690323 0 1.0838697928 -1.5899400845 1.0031524612 0 4.7870825788 -2.6993188947 -2.5936887084 0 5.8763815436 -2.1899582347 -1.2610783897 0 4.6362463019 -3.4081342071 -0.9753489436 0 2.8384690606 2.1638339603 2.8326326541 0 2.4967626531 2.6177786738 1.1374391163 0 1.4621882224 1.426568792 1.9597954596