Gaussian 16 GINC-BELVIS24 APULGAR Optimization thiencarbazone_methyl CONF15 gas EM64L-G16RevC.01 9-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 101 101 650 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C12H14N4O7S2)] C1[X(C12H14N4O7S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 376.28099999999984 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3711,.0549,1.7854;3.7307,-1.6352,-1.3059;1.7761,1.3836,2.1734;1.4418,-1.0451,2.7125;-5.2444,-1.2821,-.9193;2.9181,2.7239,-1.4623;-.5162,-1.9174,.5915;-2.439,1.826,.9051;.9534,2.2662,-.5022;-.2247,.2318,1.2909;-2.2383,-.4506,.3794;-4.1181,.5264,-.0362;-3.052,-1.4124,-.1698;2.2433,-.3891,.3193;2.7905,-1.6296,.1308;2.5934,.5566,-.6999;3.4086,.004,-1.6373;-.9319,-.8063,.7523;2.7147,-2.8858,.9318;-2.8659,.7783,.4784;-4.1463,-.7904,-.3959;2.0517,1.9271,-.8456;-5.1739,1.4996,-.1626;-5.2006,-2.6651,-1.2609;2.4875,4.0567,-1.7098;-.5814,1.1855,1.2476;3.8113,.4823,-2.5155;3.2103,-2.7697,1.8936;1.6791,-3.1573,1.12;3.1953,-3.7058,.3998;-4.8007,2.4483,.2128;-6.0447,1.2067,.4209;-5.4663,1.6221,-1.2038;-5.0088,-3.2803,-.3817;-4.4257,-2.8619,-2.0021;-6.1766,-2.9019,-1.6733;3.3227,4.5537,-2.1959;2.2447,4.5743,-.7817;1.6153,4.0834,-2.364; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3859315/Gau-2349.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3859315/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinones/ #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 thiencarbazone_methyl CONF15 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 32 32 16 16 16 16 16 16 16 14 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 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 -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 1 1 1 1 2 2 5 5 6 6 7 8 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 19 19 19 23 23 23 24 24 24 25 25 25 3 4 10 14 15 17 21 24 22 25 18 20 22 18 26 13 18 20 20 21 23 21 15 16 19 17 22 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4422 1.4404 1.6799 1.7628 1.7171 1.7031 1.3121 1.4253 1.3289 1.4223 1.1972 1.2091 1.1996 1.3667 1.0192 1.3744 1.4044 1.3834 1.3771 1.3653 1.4414 1.2788 1.3688 1.4337 1.4917 1.3597 1.4809 1.078 1.0882 1.087 1.0892 1.0864 1.0883 1.0883 1.0902 1.0902 1.0857 1.0867 1.09 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 10 15 21 22 1 1 18 13 13 18 20 20 21 11 1 1 15 2 2 14 14 14 17 2 2 16 7 7 10 15 15 15 28 28 29 8 8 11 5 5 12 6 6 9 12 12 12 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 1 1 1 1 1 1 2 5 6 10 10 10 11 11 11 12 12 12 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 10 14 10 14 14 17 24 25 18 26 26 18 20 20 21 23 23 21 15 16 16 14 19 19 17 22 22 16 27 27 10 11 11 28 29 30 29 30 30 11 12 12 12 13 13 9 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 121.1077 104.4162 108.4733 108.4506 108.5819 104.5802 93.215 115.69 116.4424 121.8408 116.3289 120.8564 118.6599 112.4378 128.9019 107.0751 125.1198 127.8042 103.7003 122.7218 123.0849 113.7218 109.698 118.3137 131.9845 111.6164 126.2327 121.847 111.7423 120.9941 127.2445 125.3269 121.4921 113.1801 111.1984 110.5894 110.444 107.9115 108.1205 108.4765 129.4036 127.6954 102.9009 118.9299 127.1846 113.8855 124.0732 111.2299 124.6331 107.9197 110.9351 110.8951 108.9439 108.9398 109.1574 111.0826 111.1039 105.9684 108.7445 109.9595 109.9607 105.8881 111.3628 111.6781 109.5651 109.5807 108.7201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 14 14 3 3 4 4 10 10 17 17 15 15 24 24 21 21 21 25 25 22 22 22 1 1 26 26 18 20 13 13 20 20 13 13 18 18 21 21 23 23 20 20 23 23 20 20 20 21 21 21 11 11 1 1 16 16 1 1 15 15 2 2 2 14 14 14 14 14 22 22 14 14 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 10 10 10 10 10 10 14 14 14 14 14 14 15 15 17 17 21 21 24 24 24 22 22 25 25 25 18 18 18 18 13 13 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 22 22 22 22 18 26 18 26 18 26 15 16 15 16 15 16 14 19 16 27 12 13 34 35 36 9 16 37 38 39 7 11 7 11 21 21 7 10 7 10 8 12 8 12 8 11 8 11 5 13 5 13 31 32 33 31 32 33 5 12 2 19 2 19 17 22 17 22 28 29 30 28 29 30 2 27 2 27 6 9 6 9 175.1046 6.3106 -54.4957 136.7103 61.2189 -107.5751 137.5095 -34.1136 4.1175 -167.5056 -111.5056 76.8713 0.5925 -178.779 -0.7855 -179.3083 -179.5962 0.4037 60.5514 -60.6435 179.9474 0.3096 177.5181 178.957 59.9315 -61.8267 0.8133 -178.8475 169.1069 -10.5539 -179.9737 -0.1852 0.623 -179.7016 -179.1258 0.5496 -179.6908 0.1863 0.0707 179.9478 179.7674 -0.1127 0.0926 -179.7874 -179.996 0.0041 -0.3327 179.6674 0.2331 -119.043 119.4809 -179.3734 61.3504 -60.1256 -179.8923 0.1076 -172.6087 6.6469 -0.2707 178.9849 171.9976 -14.2818 -0.3088 173.4118 112.87 -127.2573 -7.1691 -66.334 53.5387 173.627 0.7516 179.1609 -173.2868 5.1224 153.107 -29.7033 -33.7681 143.4217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 675 A 650 A 1040 675 2749.2772729338 39 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= 650 RedAO= T EigKep= 2.67D-06 NBF= 650 NBsUse= 648 1.00D-06 EigRej= 8.31D-07 NBFU= 648 Berny optimization. local minimum Step number 12 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00427 0.00767 0.01064 0.01142 0.01320 0.01358 0.01399 0.01439 0.01597 0.01615 0.01639 0.01669 0.01708 0.01941 0.01988 0.02140 0.02170 0.02337 0.02393 0.02631 0.02660 0.02854 0.03311 0.03793 0.05496 0.06808 0.07351 0.07557 0.07592 0.07963 0.10284 0.10325 0.10731 0.10738 0.10759 0.11264 0.13669 0.14002 0.15150 0.15653 0.15991 0.15999 0.16000 0.16000 0.16003 0.16004 0.16009 0.16034 0.16049 0.16061 0.16174 0.19534 0.22438 0.23531 0.23733 0.24013 0.24732 0.24867 0.24982 0.24990 0.24997 0.25000 0.25000 0.25010 0.25034 0.25124 0.25161 0.26221 0.27221 0.27654 0.29414 0.32652 0.33086 0.33601 0.34653 0.34749 0.34794 0.34804 0.34920 0.35002 0.35007 0.35042 0.35103 0.35160 0.35228 0.35291 0.35309 0.36236 0.38082 0.38480 0.39196 0.40166 0.41769 0.42876 0.44553 0.44821 0.45454 0.47146 0.50269 0.50745 0.51279 0.52190 0.58305 0.64592 0.65677 0.70154 0.92882 0.99768 1.00097 1.03789 1.06373 -1.17562543e-07 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 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 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 2.74836 2.74328 3.22335 3.37331 3.29274 3.26048 2.50435 2.73347 2.54507 2.72588 2.27758 2.29665 2.28368 2.60821 1.93181 2.64197 2.67949 2.64496 2.62639 2.59794 2.74806 2.44082 2.59616 2.72469 2.82973 2.58074 2.80515 2.03816 2.06175 2.06108 2.06257 2.05849 2.06137 2.06131 2.06203 2.06209 2.05413 2.05532 2.06115 2.06241 2.11447 1.81410 1.90239 1.89007 1.89167 1.83036 1.61942 2.01606 2.01423 2.11509 1.99750 2.08112 2.07805 1.95829 2.24683 1.87275 2.17472 2.23571 1.80469 2.13354 2.14985 1.99442 1.91014 2.08644 2.28655 1.94894 2.19809 2.12902 1.95152 2.11699 2.21411 2.18936 2.12829 1.96554 1.93285 1.90735 1.93334 1.87420 1.90404 1.91104 2.25902 2.22816 1.79601 2.07143 2.21873 1.99303 2.15737 1.94734 2.17727 1.86833 1.92645 1.92601 1.91582 1.91608 1.91081 1.92103 1.92120 1.83527 1.91111 1.93714 1.93711 1.83904 1.92267 1.92703 1.93425 1.93455 1.90578 2.92412 0.22802 -1.08933 2.49776 0.92760 -1.76850 2.41487 -0.60913 0.08127 -2.94272 -1.93455 1.32464 0.00250 3.13398 -0.01650 -3.12436 -3.13511 0.00678 1.05129 -1.05684 3.13879 0.00302 3.09402 3.12926 1.04216 -1.06416 0.17338 -2.96928 2.84872 -0.29394 3.13535 -0.00150 0.03122 -3.10935 -3.11601 0.02661 -3.13790 0.00089 0.00901 -3.13538 3.13891 0.00004 -0.00371 3.14061 3.14079 -0.00106 0.00028 -3.14158 0.00752 -2.07684 2.09193 -3.13532 1.06350 -1.05091 -3.14034 0.00154 -3.02210 0.13115 0.01156 -3.11837 3.00821 -0.26018 -0.02431 2.99049 2.00074 -2.22125 -0.11429 -1.15349 0.90770 3.01466 0.02542 3.13098 -2.99517 0.11039 2.67387 -0.51900 -0.60672 2.48359 0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00004 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00004 0.00003 -0.00003 -0.00021 0.00078 -0.00021 0.00078 -0.00018 0.00081 -0.00002 0.00020 0.00009 0.00030 0.00001 0.00023 -0.00003 0.00006 0.00011 -0.00006 0.00002 -0.00007 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00007 -0.00010 -0.00004 0.00012 0.00016 -0.00092 -0.00088 0.00071 0.00003 -0.00015 -0.00019 0.00066 0.00062 -0.00008 0.00001 -0.00084 -0.00075 0.00005 -0.00004 0.00001 -0.00008 -0.00001 0.00007 0.00003 0.00011 0.00009 0.00007 0.00010 0.00004 0.00003 0.00006 0.00003 -0.00006 0.00015 0.00004 -0.00005 -0.00017 -0.00006 -0.00010 0.00014 0.00010 -0.00064 -0.00065 -0.00061 -0.00052 -0.00053 -0.00049 -0.00016 0.00003 -0.00012 0.00007 -0.00019 -0.00020 -0.00023 -0.00024 2.74843 2.74334 3.22334 3.37338 3.29269 3.26059 2.50438 2.73337 2.54501 2.72587 2.27754 2.29657 2.28372 2.60821 1.93179 2.64194 2.67944 2.64507 2.62631 2.59790 2.74812 2.44076 2.59615 2.72464 2.82977 2.58071 2.80510 2.03815 2.06175 2.06105 2.06255 2.05847 2.06136 2.06129 2.06204 2.06209 2.05412 2.05531 2.06115 2.06240 2.11446 1.81411 1.90231 1.89010 1.89164 1.83048 1.61941 2.01606 2.01424 2.11493 1.99738 2.08100 2.07803 1.95827 2.24688 1.87278 2.17469 2.23571 1.80470 2.13360 2.14978 1.99441 1.91017 2.08648 2.28649 1.94898 2.19808 2.12898 1.95149 2.11703 2.21411 2.18937 2.12829 1.96553 1.93280 1.90735 1.93333 1.87422 1.90405 1.91108 2.25899 2.22822 1.79597 2.07141 2.21872 1.99305 2.15737 1.94739 2.17722 1.86833 1.92642 1.92598 1.91585 1.91610 1.91081 1.92106 1.92123 1.83530 1.91107 1.93711 1.93708 1.83903 1.92266 1.92702 1.93428 1.93459 1.90575 2.92390 0.22879 -1.08954 2.49853 0.92743 -1.76768 2.41485 -0.60893 0.08136 -2.94242 -1.93454 1.32487 0.00247 3.13404 -0.01639 -3.12442 -3.13508 0.00672 1.05129 -1.05684 3.13880 0.00303 3.09403 3.12919 1.04206 -1.06421 0.17350 -2.96912 2.84781 -0.29482 3.13606 -0.00147 0.03107 -3.10954 -3.11535 0.02723 -3.13799 0.00090 0.00816 -3.13613 3.13896 0.00000 -0.00370 3.14053 3.14078 -0.00099 0.00030 -3.14147 0.00761 -2.07677 2.09203 -3.13528 1.06353 -1.05085 -3.14031 0.00148 -3.02195 0.13119 0.01151 -3.11854 3.00815 -0.26028 -0.02417 2.99059 2.00010 -2.22190 -0.11490 -1.15401 0.90718 3.01417 0.02526 3.13101 -2.99529 0.11046 2.67368 -0.51920 -0.60696 2.48335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.001712 0.000484 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.820279e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 5 5 6 6 7 8 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 19 19 19 23 23 23 24 24 24 25 25 25 3 4 10 14 15 17 21 24 22 25 18 20 22 18 26 13 18 20 20 21 23 21 15 16 19 17 22 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4544 1.4517 1.7057 1.7851 1.7424 1.7254 1.3252 1.4465 1.3468 1.4425 1.2052 1.2153 1.2085 1.3802 1.0223 1.3981 1.4179 1.3997 1.3898 1.3748 1.4542 1.2916 1.3738 1.4418 1.4974 1.3657 1.4844 1.0785 1.091 1.0907 1.0915 1.0893 1.0908 1.0908 1.0912 1.0912 1.087 1.0876 1.0907 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 10 15 21 22 1 1 18 13 13 18 20 20 21 11 1 1 15 2 2 14 14 14 17 2 2 16 7 7 10 15 15 15 28 28 29 8 8 11 5 5 12 6 6 9 12 12 12 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 1 1 1 1 1 1 2 5 6 10 10 10 11 11 11 12 12 12 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 10 14 10 14 14 17 24 25 18 26 26 18 20 20 21 23 23 21 15 16 16 14 19 19 17 22 22 16 27 27 10 11 11 28 29 30 29 30 30 11 12 12 12 13 13 9 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 121.1503 103.9403 108.9992 108.2931 108.3846 104.8718 92.7859 115.5116 115.4069 121.1859 114.4485 119.2396 119.0635 112.2019 128.7339 107.3009 124.6021 128.0969 103.4011 122.243 123.1773 114.272 109.4429 119.5443 131.0096 111.6661 125.9411 121.9838 111.8141 121.2945 126.859 125.4408 121.942 112.6172 110.7444 109.283 110.7721 107.3836 109.0933 109.4947 129.4321 127.6641 102.9037 118.684 127.1236 114.1923 123.6083 111.5744 124.7482 107.0475 110.3773 110.352 109.7686 109.7831 109.4812 110.0668 110.0764 105.1532 109.4986 110.9898 110.988 105.3694 110.1609 110.4107 110.8241 110.8418 109.1931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 14 14 3 3 4 4 10 10 17 17 15 15 24 24 21 21 21 25 25 22 22 22 1 1 26 26 18 20 13 13 20 20 13 13 18 18 21 21 23 23 20 20 23 23 20 20 20 21 21 21 11 11 1 1 16 16 1 1 15 15 2 2 2 14 14 14 14 14 22 22 14 14 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 10 10 10 10 10 10 14 14 14 14 14 14 15 15 17 17 21 21 24 24 24 22 22 25 25 25 18 18 18 18 13 13 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 22 22 22 18 26 18 26 18 26 15 16 15 16 15 16 14 19 16 27 12 13 34 35 36 9 16 37 38 39 7 11 7 11 21 21 7 10 7 10 8 12 8 12 8 11 8 11 5 13 5 13 31 32 33 31 32 33 5 12 2 19 2 19 17 22 17 22 28 29 30 28 29 30 2 27 2 27 6 9 6 167.5396 13.0644 -62.4139 143.1109 53.1477 -101.3275 138.3618 -34.9003 4.6567 -168.6055 -110.8414 75.8964 0.1432 179.5636 -0.9455 -179.0126 -179.6285 0.3886 60.2348 -60.5526 179.8396 0.1729 177.2744 179.2932 59.7111 -60.9721 9.934 -170.1274 163.2197 -16.8417 179.6422 -0.086 1.7885 -178.1525 -178.5342 1.5248 -179.7887 0.0512 0.516 -179.6441 179.8462 0.0024 -0.2127 179.9435 179.9541 -0.0608 0.0158 -179.9991 0.4308 -118.9942 119.8589 -179.6408 60.9343 -60.2126 -179.9281 0.0883 -173.1535 7.5146 0.6624 -178.6694 172.3579 -14.9069 -1.3927 171.3425 114.634 -127.2681 -6.5484 -66.0902 52.0076 172.7274 1.4565 179.3921 -171.6108 6.3249 153.2016 -29.7363 -34.7626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0465728204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 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9.646405 8.699705 9.946082 1.794073 1.778609 0.000000 C12H14N4O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 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0.2803819 0.1263597 0.1122607 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= 656 655 656 656 656 MxSgAt= 39 MxSgA2= 39. 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= 650 RedAO= T EigKep= 2.86D-06 NBF= 650 NBsUse= 648 1.00D-06 EigRej= 8.96D-07 NBFU= 648 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= 653 653 653 653 653 MxSgAt= 39 MxSgA2= 39. 1 -1.50165347e+00 5.32498765e-01 -2.43543432e+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 16 16 8 8 8 8 8 8 8 7 7 7 7 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 0.002554228 -0.001397690 -0.003484060 0.008391371 -0.010232092 -0.008079889 0.003206501 0.013807205 0.005064404 0.001255051 -0.011309951 0.009413275 -0.011000354 0.003504174 -0.003058488 0.012467393 0.001996294 -0.005596251 0.006833965 -0.014827309 -0.002285552 0.005224463 0.012316831 0.005094825 -0.014564575 0.005375677 0.004003758 -0.004316094 0.006691927 0.003247399 0.006780237 0.001432264 0.002534002 -0.005854503 0.003048505 -0.001337066 0.003356040 -0.017104223 -0.003335498 0.000682519 0.000578153 -0.000610986 -0.001967735 -0.005287084 0.005567012 -0.002049352 0.003957921 0.000302916 0.003142870 0.006028666 -0.007293236 -0.000477904 0.002966892 0.000617943 -0.000235656 -0.003617171 0.001297775 -0.000636223 0.002704719 0.000575079 -0.004070684 0.002303945 -0.000860345 0.001769800 -0.011246573 0.002339610 -0.005419166 0.005899530 -0.000393113 -0.001693575 -0.012257546 -0.003772728 -0.001732024 0.012323857 -0.003016574 -0.000113743 0.001947499 -0.001255258 -0.000211996 0.000999186 0.000025918 -0.000227419 0.001371313 0.002310664 -0.002797674 0.001492675 0.001141240 0.001031424 -0.001373701 -0.001297153 0.002153651 0.001229523 0.001104666 -0.001351998 -0.001506138 0.000969378 -0.000259706 -0.000730416 -0.002081111 0.000666541 0.000617993 0.001917298 0.001581616 0.001273313 -0.000641612 -0.001650769 0.000810023 -0.000385585 0.001559691 -0.000239823 -0.000558475 -0.000616327 -0.001426145 0.001858031 -0.001409884 -0.002122223 -0.000042210 0.017104223 0.005151809 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2008.04543099843 -2008.04543284168 -0.000001843249 -2008.04543275845 0.000000083228 -2008.04543288154 -0.000000123090 -2008.04543288306 -0.000000001514 -2008.04543288364 -0.000000000580 -2008.04543288378 -0.000000000137 -2008.04543288365 0.000000000123 -2008.04543288354 0.000000000118 -2008.04543288 9 2.002524069951e+03 -1.021699409923e+04 3.462559347979e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773944358 LenY= 3773488058 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) PT102274.500S Thu Jun 9 13:16:02 2022 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 S S O O O O O O O N N N N 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 0.497975 -0.296358 -0.169644 -0.074853 -0.195362 -0.073371 -0.205059 -0.351269 -0.198181 -0.511601 -0.402126 -0.445732 0.104415 -0.368553 0.448471 -0.468885 0.097181 0.163217 -0.177602 0.245177 0.285186 -0.033503 -0.163976 -0.178789 -0.179545 0.402210 0.176361 0.196020 0.208029 0.135661 0.194828 0.174909 0.174271 0.172036 0.170378 0.166381 0.153751 0.169374 0.158577 -0.00000 -89.07920 -88.90333 -19.20507 -19.18197 -19.12434 -19.12394 -19.12270 -19.12234 -19.11571 -14.41328 -14.39907 -14.36202 -14.35621 -10.33452 -10.33359 -10.32468 -10.32004 -10.25115 -10.24286 -10.23616 -10.23370 -10.22712 -10.22436 -10.21893 -10.17771 -8.13961 -7.98956 -6.10295 -6.10167 -6.10076 -5.95236 -5.94855 -5.94570 -1.14739 -1.13379 -1.12341 -1.11004 -1.07714 -1.04636 -1.03635 -1.02011 -0.97184 -0.94070 -0.91827 -0.86035 -0.80259 -0.78671 -0.76954 -0.76610 -0.74752 -0.70864 -0.69090 -0.66106 -0.63610 -0.63044 -0.62262 -0.58719 -0.58067 -0.57213 -0.54624 -0.54380 -0.54214 -0.51947 -0.51268 -0.49694 -0.49667 -0.49127 -0.48144 -0.48087 -0.47219 -0.46705 -0.46299 -0.45704 -0.45347 -0.44153 -0.43900 -0.43310 -0.42786 -0.42087 -0.40982 -0.40629 -0.39858 -0.39517 -0.38485 -0.38182 -0.37367 -0.35966 -0.35647 -0.35388 -0.33468 -0.32746 -0.32355 -0.31715 -0.31468 -0.30845 -0.30622 -0.29652 -0.29298 -0.28005 -0.26156 -0.25050 -0.05555 -0.04094 -0.02847 -0.01205 -0.01109 0.00071 0.00404 0.01126 0.01565 0.01842 0.02323 0.02499 0.03020 0.03306 0.03482 0.03889 0.04396 0.04531 0.04916 0.05105 0.05380 0.05519 0.05706 0.06194 0.06388 0.06691 0.06938 0.07525 0.07773 0.08242 0.08753 0.09174 0.09704 0.09865 0.10065 0.10528 0.10660 0.10887 0.11222 0.11544 0.11896 0.12014 0.12236 0.12703 0.12800 0.13486 0.13602 0.13694 0.13932 0.14523 0.14801 0.15228 0.15499 0.15857 0.16031 0.16129 0.16457 0.16839 0.17145 0.17458 0.17904 0.18263 0.18515 0.18752 0.19003 0.19209 0.19551 0.19708 0.20555 0.20609 0.21070 0.21245 0.21526 0.21801 0.22368 0.22600 0.23028 0.23268 0.23412 0.23555 0.24145 0.24188 0.24435 0.24837 0.25097 0.25619 0.25723 0.26181 0.26280 0.26514 0.27020 0.27436 0.27857 0.28003 0.28457 0.28906 0.29171 0.29436 0.29863 0.30221 0.30556 0.31155 0.31391 0.31818 0.31905 0.32454 0.33113 0.33355 0.33506 0.34042 0.34089 0.34255 0.34809 0.35025 0.35142 0.35845 0.36239 0.36257 0.36811 0.36992 0.37456 0.38164 0.38386 0.38628 0.39710 0.39780 0.40360 0.40473 0.41269 0.41526 0.41896 0.42168 0.42572 0.43039 0.43539 0.44054 0.44407 0.44523 0.44909 0.45642 0.46017 0.46231 0.46946 0.47764 0.48841 0.49111 0.49290 0.50350 0.51131 0.51929 0.51981 0.52732 0.53395 0.54325 0.54778 0.55231 0.56010 0.56834 0.57365 0.57987 0.58342 0.58562 0.59646 0.60238 0.60667 0.61142 0.61714 0.61899 0.62022 0.62731 0.63088 0.64289 0.65361 0.65516 0.66079 0.67469 0.68386 0.68815 0.69041 0.69757 0.70191 0.70924 0.71081 0.71446 0.72175 0.72547 0.73189 0.73929 0.74565 0.74947 0.75606 0.75765 0.76708 0.77255 0.78462 0.79612 0.79919 0.81563 0.81833 0.83050 0.84417 0.85070 0.85456 0.86552 0.87091 0.88347 0.89359 0.89690 0.90622 0.91253 0.92617 0.92630 0.93635 0.94913 0.95213 0.96009 0.96485 0.97688 0.98136 0.98955 0.99451 1.00474 1.01311 1.01487 1.02129 1.02852 1.03323 1.04013 1.05328 1.05655 1.06201 1.06666 1.08426 1.09072 1.09428 1.11268 1.11763 1.12891 1.13569 1.14370 1.15266 1.15852 1.16686 1.16957 1.18034 1.18057 1.20080 1.21160 1.21478 1.22270 1.23040 1.23371 1.23893 1.24257 1.25031 1.25473 1.26298 1.27274 1.27803 1.29166 1.29857 1.30387 1.31361 1.31741 1.32554 1.33797 1.33901 1.35230 1.36407 1.36705 1.37578 1.39201 1.40598 1.41324 1.41864 1.42310 1.42420 1.43064 1.43532 1.44067 1.45459 1.46693 1.47314 1.47722 1.48467 1.50220 1.52060 1.52853 1.53079 1.54427 1.55004 1.56359 1.56911 1.58215 1.58936 1.59326 1.60622 1.61680 1.62280 1.63117 1.64247 1.65182 1.66990 1.67551 1.67629 1.68190 1.68659 1.68700 1.69510 1.70385 1.71386 1.72066 1.73143 1.74102 1.75668 1.76483 1.77504 1.78672 1.79386 1.79864 1.80207 1.82208 1.82596 1.83520 1.84954 1.85242 1.86265 1.87063 1.88695 1.89664 1.92542 1.95225 1.95592 1.96775 1.97752 1.98040 1.98528 1.99473 2.01276 2.02988 2.03180 2.03850 2.05706 2.06473 2.07145 2.07908 2.09658 2.09818 2.10963 2.11216 2.11768 2.12822 2.14126 2.15561 2.17175 2.17677 2.18601 2.19424 2.20605 2.21939 2.23576 2.26288 2.28513 2.33271 2.37708 2.39342 2.40392 2.41261 2.41605 2.42363 2.44823 2.45196 2.45987 2.47138 2.48209 2.48697 2.50533 2.51073 2.51993 2.52922 2.53848 2.54065 2.54275 2.54469 2.55519 2.57689 2.58535 2.59603 2.61320 2.62444 2.62693 2.63776 2.63899 2.66015 2.68662 2.69316 2.70688 2.72597 2.72794 2.76168 2.78243 2.80029 2.80311 2.80950 2.81437 2.81831 2.82701 2.83631 2.84479 2.85857 2.86599 2.87523 2.88121 2.88977 2.89478 2.90073 2.90138 2.91065 2.93370 2.94360 2.94972 2.95858 2.97144 2.98849 3.00585 3.01052 3.01196 3.01641 3.03762 3.05195 3.06436 3.07056 3.08243 3.10899 3.11393 3.14257 3.17309 3.18505 3.20173 3.21121 3.21556 3.22017 3.22701 3.25824 3.33114 3.35655 3.36693 3.37247 3.37774 3.42270 3.43700 3.46493 3.48426 3.51431 3.55453 3.57128 3.58636 3.59636 3.60497 3.62163 3.66282 3.67923 3.71822 3.72083 3.74798 3.75096 3.76782 3.79583 3.80419 3.83155 3.83427 3.84014 3.84624 3.92620 3.94517 3.96843 3.98428 4.01166 4.03984 4.05052 4.05143 4.05591 4.11327 4.17832 4.26000 4.34253 4.41159 4.55442 4.68542 4.80222 4.95105 4.96519 5.00337 5.06272 5.07973 5.08294 5.08923 5.11248 5.12410 5.12745 5.14993 5.20081 5.24105 5.27437 5.34485 5.35633 5.36693 5.38577 5.49350 5.63121 5.74768 5.85161 5.86358 5.89661 7.99137 8.23161 17.27432 17.39324 17.44610 17.46566 17.51160 17.60522 23.55275 23.77575 23.83129 23.86566 23.87123 23.87366 23.89235 23.91185 23.92538 23.96601 24.05967 24.10570 35.45666 35.51416 35.58441 35.65244 49.89036 49.90548 49.92637 49.95118 50.01895 50.03939 50.06488 189.16440 189.34659 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 S S O O O O O O O N N N N 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 0.434043 -0.289997 -0.171183 -0.094305 -0.206066 -0.082405 -0.201603 -0.335553 -0.202881 -0.365598 -0.320911 -0.429745 0.037544 -0.369192 0.455331 -0.485851 0.078243 0.102702 -0.194759 0.210809 0.278111 0.017345 -0.162810 -0.179209 -0.171586 0.376077 0.179988 0.198410 0.210531 0.138078 0.194832 0.174452 0.173851 0.174385 0.172570 0.168437 0.155895 0.171687 0.160334 -0.00000 -1.66110686e+00 6.24634831e-01 -2.57561632e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2221 1.5877 -6.5466 7.9501 -121.8802 -148.6918 -164.1524 1.0929 -5.5607 -2.0685 23.0279 -3.7837 -19.2443 1.0929 -5.5607 -2.0685 -192.4292 62.5905 -42.4036 11.4765 -7.3612 -57.3409 -29.8359 5.7208 -33.6734 -20.6802 -7638.3516 -2764.2505 -1767.5263 84.1720 123.9516 143.8649 -56.9980 -17.7297 4.5783 -1640.6291 -1596.2912 -811.8173 74.6283 12.3876 84.8556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2008.0454329 5.361E-9 1.546E-5 17.1734119,-3.9236306,-13.2497813,1.3331852,-3.4316584,-4.0613676 C01 [X(C12H14N4O7S2)] -1.6149318 -0.0541958 -2.6781154 -0.000045638 -0.000007060 -0.000033556 0.000006626 -0.000014814 0.000019527 0.000011350 0.000029987 0.000006146 0.000009752 -0.000022183 0.000020601 -0.000008986 -0.000014756 -0.000006919 -0.000007644 -0.000013673 0.000007460 -0.000004656 0.000029275 -0.000009603 -0.000010502 -0.000043569 -0.000005454 -0.000001360 -0.000004685 0.000001961 -0.000012852 -0.000004210 0.000005009 0.000016965 -0.000024191 0.000037010 0.000039996 -0.000040799 0.000002818 -0.000027847 0.000031469 0.000004107 0.000009538 -0.000021629 -0.000014710 -0.000000121 0.000024928 -0.000015601 -0.000002377 -0.000002806 0.000019262 -0.000015559 0.000021836 -0.000007626 0.000015590 -0.000011062 0.000003352 -0.000010442 -0.000011677 0.000006444 -0.000022200 0.000056364 -0.000017443 0.000031212 0.000010181 0.000004527 0.000021399 0.000006784 -0.000007479 -0.000014841 0.000018553 -0.000000365 -0.000001406 0.000014622 0.000002508 -0.000001636 0.000015132 -0.000003169 0.000011601 -0.000004282 -0.000015855 0.000001179 -0.000001960 0.000001634 0.000004054 0.000000954 -0.000003986 0.000006376 0.000000581 0.000001669 -0.000003850 0.000002719 0.000001716 -0.000000889 -0.000004487 -0.000003375 0.000004338 -0.000000413 -0.000002998 0.000001398 -0.000002336 0.000003565 -0.000000323 -0.000000793 -0.000002788 -0.000001389 -0.000001911 0.000000072 0.000001484 -0.000002370 -0.000001005 -0.000000174 -0.000002917 0.000001908 -0.000000576 -0.000003391 -0.000001917 0.000002412 -0.000001410 0.000002552 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4677,.0311,1.8963;3.6593,-1.698,-1.3531;1.8666,1.384,2.2508;1.6157,-1.0659,2.8354;-5.1472,-1.181,-1.0457;2.7081,2.6872,-1.54;-.4428,-1.9575,.6955;-2.3461,1.8353,1.0128;.8141,2.1626,-.4384;-.1854,.1799,1.503;-2.1545,-.4501,.4322;-4.0123,.5857,-.0527;-2.9758,-1.3943,-.1912;2.2633,-.4271,.3654;2.8051,-1.6736,.1654;2.5172,.5078,-.7025;3.2816,-.0481,-1.6883;-.8647,-.8424,.8717;2.7515,-2.9141,1.0024;-2.7716,.8019,.5352;-4.0519,-.7293,-.4519;1.9102,1.8551,-.8437;-5.0465,1.5981,-.1947;-5.118,-2.5754,-1.4293;2.1702,4.004,-1.7797;-.5062,1.1428,1.3807;3.6077,.4272,-2.5998;3.2846,-2.7689,1.9432;1.7127,-3.1384,1.2478;3.1907,-3.7596,.4699;-4.6523,2.5194,.2323;-5.9475,1.2985,.3424;-5.285,1.7517,-1.2479;-4.9762,-3.2032,-.5482;-4.3064,-2.7522,-2.137;-6.0843,-2.7636,-1.8902;2.9415,4.5339,-2.3341;1.9614,4.5029,-.8326;1.2492,3.9388,-2.3616; Gaussian 16 GINC-BELVIS24 APULGAR Optimization thiencarbazone_methyl CONF15 gas EM64L-G16RevC.01 111 C1[X(C12H14N4O7S2)] 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 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4677,.0311,1.8963;3.6593,-1.698,-1.3531;1.8666,1.384,2.2508;1.6157,-1.0659,2.8354;-5.1472,-1.181,-1.0457;2.7081,2.6872,-1.54;-.4428,-1.9575,.6955;-2.3461,1.8353,1.0128;.8141,2.1626,-.4384;-.1854,.1799,1.503;-2.1545,-.4501,.4322;-4.0123,.5857,-.0527;-2.9758,-1.3943,-.1912;2.2633,-.4271,.3654;2.8051,-1.6736,.1654;2.5172,.5078,-.7025;3.2816,-.0481,-1.6883;-.8647,-.8424,.8717;2.7515,-2.9141,1.0024;-2.7716,.8019,.5352;-4.0519,-.7293,-.4519;1.9102,1.8551,-.8437;-5.0465,1.5981,-.1947;-5.118,-2.5754,-1.4293;2.1702,4.004,-1.7797;-.5062,1.1428,1.3807;3.6077,.4273,-2.5998;3.2846,-2.7689,1.9432;1.7127,-3.1384,1.2478;3.1907,-3.7596,.4699;-4.6523,2.5194,.2323;-5.9475,1.2985,.3424;-5.285,1.7517,-1.2479;-4.9762,-3.2032,-.5482;-4.3064,-2.7522,-2.137;-6.0843,-2.7636,-1.8902;2.9415,4.5339,-2.3341;1.9614,4.5029,-.8326;1.2492,3.9388,-2.3616; Optimization thiencarbazone_methyl CONF15 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 32 32 16 16 16 16 16 16 16 14 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 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 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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/triazolinones/thiencarbazone_methyl/gas/CONF15/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 1 1 1 1 2 2 5 5 6 6 7 8 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 19 19 19 23 23 23 24 24 24 25 25 25 3 4 10 14 15 17 21 24 22 25 18 20 22 18 26 13 18 20 20 21 23 21 15 16 19 17 22 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4544 1.4517 1.7057 1.7851 1.7424 1.7254 1.3252 1.4465 1.3468 1.4425 1.2052 1.2153 1.2085 1.3802 1.0223 1.3981 1.4179 1.3997 1.3898 1.3748 1.4542 1.2916 1.3738 1.4418 1.4974 1.3657 1.4844 1.0785 1.091 1.0907 1.0915 1.0893 1.0908 1.0908 1.0912 1.0912 1.087 1.0876 1.0907 1.0914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 10 15 21 22 1 1 18 13 13 18 20 20 21 11 1 1 15 2 2 14 14 14 17 2 2 16 7 7 10 15 15 15 28 28 29 8 8 11 5 5 12 6 6 9 12 12 12 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 1 1 1 1 1 1 2 5 6 10 10 10 11 11 11 12 12 12 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 10 14 10 14 14 17 24 25 18 26 26 18 20 20 21 23 23 21 15 16 16 14 19 19 17 22 22 16 27 27 10 11 11 28 29 30 29 30 30 11 12 12 12 13 13 9 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 121.1503 103.9403 108.9992 108.2931 108.3846 104.8718 92.7859 115.5116 115.4069 121.1859 114.4485 119.2396 119.0635 112.2019 128.7339 107.3009 124.6021 128.0969 103.4011 122.243 123.1773 114.272 109.4429 119.5443 131.0096 111.6661 125.9411 121.9838 111.8141 121.2945 126.859 125.4408 121.942 112.6172 110.7444 109.283 110.7721 107.3836 109.0933 109.4947 129.4321 127.6641 102.9037 118.684 127.1236 114.1923 123.6083 111.5744 124.7482 107.0475 110.3773 110.352 109.7686 109.7831 109.4812 110.0668 110.0764 105.1532 109.4986 110.9898 110.988 105.3694 110.1609 110.4107 110.8241 110.8418 109.1931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 4 14 14 3 3 4 4 10 10 17 17 15 15 24 24 21 21 21 25 25 22 22 22 1 1 26 26 18 20 13 13 20 20 13 13 18 18 21 21 23 23 20 20 23 23 20 20 20 21 21 21 11 11 1 1 16 16 1 1 15 15 2 2 2 14 14 14 14 14 22 22 14 14 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 10 10 10 10 10 10 14 14 14 14 14 14 15 15 17 17 21 21 24 24 24 22 22 25 25 25 18 18 18 18 13 13 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 22 22 22 22 18 26 18 26 18 26 15 16 15 16 15 16 14 19 16 27 12 13 34 35 36 9 16 37 38 39 7 11 7 11 21 21 7 10 7 10 8 12 8 12 8 11 8 11 5 13 5 13 31 32 33 31 32 33 5 12 2 19 2 19 17 22 17 22 28 29 30 28 29 30 2 27 2 27 6 9 6 9 167.5396 13.0644 -62.4139 143.1109 53.1477 -101.3275 138.3618 -34.9003 4.6567 -168.6055 -110.8414 75.8964 0.1432 179.5636 -0.9455 -179.0126 -179.6285 0.3886 60.2348 -60.5526 179.8396 0.1729 177.2744 179.2932 59.7111 -60.9721 9.934 -170.1274 163.2197 -16.8417 179.6422 -0.086 1.7885 -178.1525 -178.5342 1.5248 -179.7887 0.0512 0.516 -179.6441 179.8462 0.0024 -0.2127 179.9435 179.9541 -0.0608 0.0158 -179.9991 0.4308 -118.9942 119.8589 -179.6408 60.9343 -60.2126 -179.9281 0.0883 -173.1535 7.5146 0.6624 -178.6694 172.3579 -14.9069 -1.3927 171.3425 114.634 -127.2681 -6.5484 -66.0902 52.0076 172.7274 1.4565 179.3921 -171.6108 6.3249 153.2016 -29.7363 -34.7626 142.2995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00205 0.00294 0.00347 0.00364 0.00402 0.00404 0.00515 0.00531 0.00881 0.01058 0.01140 0.01228 0.01519 0.01725 0.02063 0.02124 0.02631 0.02885 0.03140 0.03643 0.03978 0.04418 0.04853 0.05517 0.05639 0.05764 0.05942 0.06186 0.06877 0.08298 0.08391 0.08393 0.08411 0.09639 0.10363 0.11673 0.11984 0.12498 0.12707 0.12849 0.13154 0.13898 0.14827 0.14970 0.15208 0.16096 0.16531 0.16915 0.18045 0.18106 0.18594 0.18655 0.18700 0.18852 0.18910 0.19092 0.19269 0.19747 0.19971 0.20526 0.21342 0.21783 0.23255 0.23624 0.24081 0.24608 0.24966 0.25202 0.25419 0.27023 0.28335 0.30402 0.31304 0.31860 0.33316 0.33619 0.33660 0.33710 0.33813 0.33858 0.33936 0.34109 0.34246 0.34574 0.34657 0.34915 0.35160 0.36106 0.36366 0.36558 0.36778 0.37001 0.37426 0.38065 0.41261 0.41891 0.42785 0.43901 0.45556 0.47939 0.50250 0.52711 0.54662 0.60711 0.61196 0.61717 0.65406 0.80625 0.85449 0.86431 Angle between quadratic step and forces= 76.61 degrees. 1 2 3 0.00123174 0.00000145 0.00000000 0.00000063 0.00000013 0.00000013 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 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 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 2.74836 2.74328 3.22335 3.37331 3.29274 3.26048 2.50435 2.73347 2.54507 2.72588 2.27758 2.29665 2.28368 2.60821 1.93181 2.64197 2.67949 2.64496 2.62639 2.59794 2.74806 2.44082 2.59616 2.72469 2.82973 2.58074 2.80515 2.03816 2.06175 2.06108 2.06257 2.05849 2.06137 2.06131 2.06203 2.06209 2.05413 2.05532 2.06115 2.06241 2.11447 1.81410 1.90239 1.89007 1.89167 1.83036 1.61942 2.01606 2.01423 2.11509 1.99750 2.08112 2.07805 1.95829 2.24683 1.87275 2.17472 2.23571 1.80469 2.13354 2.14985 1.99442 1.91014 2.08644 2.28655 1.94894 2.19809 2.12902 1.95152 2.11699 2.21411 2.18936 2.12829 1.96554 1.93285 1.90735 1.93334 1.87420 1.90404 1.91104 2.25902 2.22816 1.79601 2.07143 2.21873 1.99303 2.15737 1.94734 2.17727 1.86833 1.92645 1.92601 1.91582 1.91608 1.91081 1.92103 1.92120 1.83527 1.91111 1.93714 1.93711 1.83904 1.92267 1.92703 1.93425 1.93455 1.90578 2.92412 0.22802 -1.08933 2.49776 0.92760 -1.76850 2.41487 -0.60913 0.08127 -2.94272 -1.93455 1.32464 0.00250 3.13398 -0.01650 -3.12436 -3.13511 0.00678 1.05129 -1.05684 3.13879 0.00302 3.09402 3.12926 1.04216 -1.06416 0.17338 -2.96928 2.84872 -0.29394 3.13535 -0.00150 0.03122 -3.10935 -3.11601 0.02661 -3.13790 0.00089 0.00901 -3.13538 3.13891 0.00004 -0.00371 3.14061 3.14079 -0.00106 0.00028 -3.14158 0.00752 -2.07684 2.09193 -3.13532 1.06350 -1.05091 -3.14034 0.00154 -3.02210 0.13115 0.01156 -3.11837 3.00821 -0.26018 -0.02431 2.99049 2.00074 -2.22125 -0.11429 -1.15349 0.90770 3.01466 0.02542 3.13098 -2.99517 0.11039 2.67387 -0.51900 -0.60672 2.48359 0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00004 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -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 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00005 -0.00007 0.00003 -0.00004 0.00010 0.00004 -0.00005 -0.00007 0.00005 -0.00003 -0.00007 0.00002 0.00002 -0.00000 -0.00003 -0.00007 0.00009 -0.00008 -0.00005 0.00007 -0.00006 -0.00005 -0.00004 0.00003 -0.00002 -0.00002 -0.00000 0.00002 -0.00005 -0.00001 -0.00002 -0.00000 -0.00003 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00012 0.00001 -0.00002 0.00018 -0.00001 0.00002 0.00002 -0.00014 -0.00013 -0.00009 0.00001 -0.00005 0.00005 0.00004 -0.00002 -0.00002 0.00004 0.00007 -0.00013 0.00002 0.00002 0.00003 -0.00004 0.00002 -0.00003 0.00000 -0.00004 -0.00002 0.00006 0.00000 0.00001 -0.00002 -0.00007 0.00008 -0.00002 0.00006 -0.00004 -0.00001 -0.00006 0.00008 -0.00002 -0.00000 0.00002 -0.00001 0.00003 0.00006 -0.00009 -0.00000 0.00002 -0.00008 0.00000 0.00005 0.00001 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00004 0.00003 0.00001 0.00009 0.00094 0.00009 0.00094 0.00016 0.00101 -0.00002 0.00038 0.00008 0.00049 -0.00001 0.00040 -0.00005 0.00017 0.00009 0.00001 -0.00014 -0.00022 0.00005 0.00005 0.00005 0.00007 0.00004 -0.00026 -0.00028 -0.00026 -0.00030 -0.00037 -0.00120 -0.00127 0.00209 -0.00023 -0.00066 -0.00058 0.00210 0.00217 0.00010 0.00024 -0.00249 -0.00236 -0.00002 -0.00015 -0.00020 -0.00033 -0.00006 0.00002 0.00013 0.00020 0.00157 0.00155 0.00158 0.00135 0.00134 0.00137 0.00021 0.00013 0.00039 0.00012 0.00001 -0.00026 -0.00031 -0.00041 0.00006 -0.00004 -0.00179 -0.00171 -0.00168 -0.00150 -0.00142 -0.00139 -0.00010 -0.00002 -0.00001 0.00008 -0.00025 -0.00028 -0.00036 -0.00038 0.00007 0.00005 -0.00007 0.00003 -0.00004 0.00010 0.00004 -0.00005 -0.00007 0.00005 -0.00003 -0.00007 0.00002 0.00002 -0.00000 -0.00003 -0.00007 0.00009 -0.00008 -0.00005 0.00007 -0.00006 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-0.00066 -0.00058 0.00210 0.00217 0.00010 0.00024 -0.00249 -0.00236 -0.00002 -0.00015 -0.00020 -0.00033 -0.00006 0.00002 0.00013 0.00020 0.00157 0.00155 0.00158 0.00135 0.00134 0.00137 0.00021 0.00013 0.00039 0.00012 0.00001 -0.00026 -0.00031 -0.00041 0.00006 -0.00004 -0.00179 -0.00171 -0.00168 -0.00150 -0.00142 -0.00139 -0.00010 -0.00002 -0.00001 0.00008 -0.00025 -0.00028 -0.00036 -0.00038 2.74842 2.74333 3.22328 3.37334 3.29270 3.26059 2.50439 2.73342 2.54499 2.72592 2.27755 2.29658 2.28370 2.60823 1.93181 2.64195 2.67943 2.64505 2.62631 2.59790 2.74813 2.44076 2.59611 2.72465 2.82976 2.58072 2.80513 2.03815 2.06177 2.06103 2.06257 2.05847 2.06137 2.06128 2.06203 2.06209 2.05413 2.05531 2.06114 2.06240 2.11447 1.81409 1.90227 1.89008 1.89165 1.83053 1.61941 2.01607 2.01425 2.11496 1.99737 2.08103 2.07806 1.95824 2.24688 1.87280 2.17469 2.23569 1.80473 2.13361 2.14972 1.99444 1.91016 2.08647 2.28650 1.94896 2.19806 2.12902 1.95149 2.11697 2.21417 2.18936 2.12830 1.96552 1.93278 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0.007056 0.001232 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.036676e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 675 A 650 A 650 1040 675 101 101 2743.9125130187 39 39 39 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 -0.0472646027 0.000000 4.283838 0.000000 1.454368 5.069552 0.000000 1.451683 4.703138 2.531173 0.000000 7.340374 8.827050 8.163340 7.798274 0.000000 4.516823 4.491044 4.095978 5.867194 8.770001 0.000000 3.007689 4.592535 4.349477 3.100212 5.076082 6.041444 0.000000 4.310523 7.358442 4.414024 5.237820 4.602324 5.726074 4.255425 0.000000 3.228235 4.882229 2.991045 4.667370 6.861868 2.252998 4.454328 3.492870 0.000000 1.705722 5.144476 2.493982 2.563454 5.741724 4.890719 2.299297 2.765732 2.949487 0.000000 3.936365 6.208425 4.779183 4.513159 3.416854 6.113686 2.295953 2.365786 4.049292 2.328246 0.000000 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7.895292 7.923386 8.454450 6.986326 8.613887 7.762221 10.372828 9.675901 10.892808 1.793336 0.000000 5.783411 6.212820 5.308787 7.224355 8.298097 2.090427 6.853896 5.360824 2.653852 5.578831 6.217214 6.652643 7.141649 5.246559 6.348735 4.016516 4.525466 6.146770 7.780529 5.865054 7.317141 2.661394 7.057707 9.156676 1.091378 4.990455 4.236791 8.226069 7.958029 8.429325 6.600814 8.128691 6.979974 9.646405 8.699705 9.946082 1.794073 1.778609 0.000000 C12H14N4O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 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0.2803819 0.1263597 0.1122607 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= 650 RedAO= T EigKep= 2.86D-06 NBF= 650 NBsUse= 648 1.00D-06 EigRej= 8.96D-07 NBFU= 648 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= 653 653 653 653 653 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2008.04543288340 -2008.04543288 1 2.002524069156e+03 -1.021699409836e+04 3.462559347903e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773944358 LenY= 3773488058 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12085 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 740000000 NMat= 117 IRICut= 292 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.92% of shell-pairs survive, threshold= 0.20 IRatSp=73. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.52D-14 1.00D-09 XBig12= 2.44D+02 5.24D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.52D-14 1.00D-09 XBig12= 1.05D+02 1.43D+00. 117 vectors produced by pass 2 Test12= 5.52D-14 1.00D-09 XBig12= 8.87D-01 6.88D-02. 117 vectors produced by pass 3 Test12= 5.52D-14 1.00D-09 XBig12= 6.85D-03 5.89D-03. 117 vectors produced by pass 4 Test12= 5.52D-14 1.00D-09 XBig12= 2.43D-05 3.23D-04. 110 vectors produced by pass 5 Test12= 5.52D-14 1.00D-09 XBig12= 4.13D-08 1.29D-05. 62 vectors produced by pass 6 Test12= 5.52D-14 1.00D-09 XBig12= 6.03D-11 9.93D-07. 5 vectors produced by pass 7 Test12= 5.52D-14 1.00D-09 XBig12= 9.11D-14 4.52D-08. 2 vectors produced by pass 8 Test12= 5.52D-14 1.00D-09 XBig12= 1.30D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 764 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.694 -16.730 246.384 -6.224 12.795 193.491 334.158 -29.577 390.744 -21.842 33.841 316.368 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT101238.300S Thu Jun 9 15:01:33 2022 -89.07920 -88.90333 -19.20507 -19.18197 -19.12434 -19.12394 -19.12270 -19.12234 -19.11571 -14.41328 -14.39907 -14.36202 -14.35621 -10.33452 -10.33359 -10.32468 -10.32004 -10.25115 -10.24286 -10.23616 -10.23370 -10.22712 -10.22436 -10.21893 -10.17771 -8.13961 -7.98956 -6.10295 -6.10167 -6.10076 -5.95236 -5.94855 -5.94570 -1.14739 -1.13379 -1.12341 -1.11004 -1.07714 -1.04636 -1.03635 -1.02011 -0.97184 -0.94070 -0.91827 -0.86035 -0.80259 -0.78671 -0.76954 -0.76610 -0.74752 -0.70864 -0.69090 -0.66106 -0.63610 -0.63044 -0.62262 -0.58719 -0.58067 -0.57213 -0.54624 -0.54380 -0.54214 -0.51947 -0.51268 -0.49694 -0.49667 -0.49127 -0.48144 -0.48087 -0.47219 -0.46705 -0.46299 -0.45704 -0.45347 -0.44153 -0.43900 -0.43310 -0.42786 -0.42087 -0.40982 -0.40629 -0.39858 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4.03984 4.05052 4.05143 4.05591 4.11327 4.17832 4.26000 4.34253 4.41159 4.55442 4.68542 4.80222 4.95105 4.96519 5.00337 5.06272 5.07973 5.08294 5.08923 5.11248 5.12410 5.12745 5.14993 5.20081 5.24105 5.27437 5.34485 5.35633 5.36693 5.38577 5.49350 5.63121 5.74768 5.85161 5.86358 5.89661 7.99137 8.23161 17.27432 17.39324 17.44610 17.46566 17.51160 17.60522 23.55275 23.77575 23.83129 23.86566 23.87123 23.87366 23.89235 23.91185 23.92538 23.96601 24.05967 24.10570 35.45666 35.51416 35.58441 35.65244 49.89036 49.90548 49.92637 49.95118 50.01895 50.03939 50.06488 189.16440 189.34659 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 S S O O O O O O O N N N N 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 0.434043 -0.289997 -0.171183 -0.094305 -0.206066 -0.082405 -0.201603 -0.335553 -0.202881 -0.365598 -0.320911 -0.429745 0.037544 -0.369192 0.455331 -0.485851 0.078243 0.102702 -0.194759 0.210809 0.278111 0.017345 -0.162810 -0.179209 -0.171586 0.376077 0.179988 0.198410 0.210531 0.138078 0.194832 0.174452 0.173851 0.174385 0.172570 0.168437 0.155895 0.171687 0.160334 -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 S S O O O O O O O N N N N C C C C C C C C C C C C 0.434043 -0.289997 -0.171183 -0.094305 -0.206066 -0.082405 -0.201603 -0.335553 -0.202881 0.010479 -0.320911 -0.429745 0.037544 -0.369192 0.455331 -0.485851 0.258230 0.102702 0.352260 0.210809 0.278111 0.017345 0.380325 0.336183 0.316330 0.00000 -1.66110619e+00 6.24635087e-01 -2.57561699e+00 2.50693710e+02 -1.67302763e+01 2.46383981e+02 -6.22370147e+00 1.27950431e+01 1.93490579e+02 -2.2985 -0.7967 0.0010 0.0014 0.0017 1.6240 15.6392 27.2047 35.2910 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6382 27.2035 35.2908 45.4315 61.2419 68.0050 85.1530 95.7565 96.7274 103.5543 119.6912 144.1743 150.2383 155.6717 167.4985 175.7016 178.7094 180.1897 192.2203 222.7388 231.3052 246.5074 253.4406 261.4835 293.5908 310.4404 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Gaussian 16 9-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C12H14N4O7S2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinon #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 thiencarbazone_methyl CONF15 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 32 32 16 16 16 16 16 16 16 14 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 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 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 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0.2803819 0.1263597 0.1122607 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= 650 RedAO= T EigKep= 2.86D-06 NBF= 650 NBsUse= 648 1.00D-06 EigRej= 8.96D-07 NBFU= 648 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= 653 653 653 653 653 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2008.04543288351 -2008.04543288 1 2.002524070451e+03 -1.021699410036e+04 3.462559348606e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773944358 LenY= 3773488058 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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1.23893 1.24257 1.25031 1.25473 1.26298 1.27274 1.27803 1.29166 1.29857 1.30387 1.31361 1.31741 1.32554 1.33797 1.33901 1.35230 1.36407 1.36705 1.37578 1.39201 1.40598 1.41324 1.41864 1.42310 1.42420 1.43064 1.43532 1.44067 1.45459 1.46693 1.47314 1.47722 1.48467 1.50220 1.52060 1.52853 1.53079 1.54427 1.55004 1.56359 1.56911 1.58215 1.58936 1.59326 1.60622 1.61680 1.62280 1.63117 1.64247 1.65182 1.66990 1.67551 1.67629 1.68190 1.68659 1.68700 1.69510 1.70385 1.71386 1.72066 1.73143 1.74102 1.75668 1.76483 1.77504 1.78672 1.79386 1.79864 1.80207 1.82208 1.82596 1.83520 1.84954 1.85242 1.86265 1.87063 1.88695 1.89664 1.92542 1.95225 1.95592 1.96775 1.97752 1.98040 1.98528 1.99473 2.01276 2.02988 2.03180 2.03850 2.05706 2.06473 2.07145 2.07908 2.09658 2.09818 2.10963 2.11216 2.11768 2.12822 2.14126 2.15561 2.17175 2.17677 2.18601 2.19424 2.20605 2.21939 2.23576 2.26288 2.28513 2.33271 2.37708 2.39342 2.40392 2.41261 2.41605 2.42363 2.44823 2.45196 2.45987 2.47138 2.48209 2.48697 2.50533 2.51073 2.51993 2.52922 2.53848 2.54065 2.54275 2.54469 2.55519 2.57689 2.58535 2.59603 2.61320 2.62444 2.62693 2.63776 2.63899 2.66015 2.68662 2.69316 2.70688 2.72597 2.72794 2.76168 2.78243 2.80029 2.80311 2.80950 2.81437 2.81831 2.82701 2.83631 2.84479 2.85857 2.86599 2.87523 2.88121 2.88977 2.89478 2.90073 2.90138 2.91065 2.93370 2.94360 2.94972 2.95858 2.97144 2.98849 3.00585 3.01052 3.01196 3.01641 3.03762 3.05195 3.06436 3.07056 3.08243 3.10899 3.11393 3.14257 3.17309 3.18505 3.20173 3.21121 3.21556 3.22017 3.22701 3.25824 3.33114 3.35655 3.36693 3.37247 3.37774 3.42270 3.43700 3.46493 3.48426 3.51431 3.55453 3.57128 3.58636 3.59636 3.60497 3.62163 3.66282 3.67923 3.71822 3.72083 3.74798 3.75096 3.76782 3.79583 3.80419 3.83155 3.83427 3.84014 3.84624 3.92620 3.94517 3.96843 3.98428 4.01166 4.03984 4.05052 4.05143 4.05591 4.11327 4.17832 4.26000 4.34253 4.41159 4.55442 4.68542 4.80222 4.95105 4.96519 5.00337 5.06272 5.07973 5.08294 5.08923 5.11248 5.12410 5.12745 5.14993 5.20081 5.24105 5.27437 5.34485 5.35633 5.36693 5.38577 5.49350 5.63121 5.74768 5.85161 5.86358 5.89661 7.99137 8.23161 17.27432 17.39324 17.44610 17.46566 17.51160 17.60522 23.55275 23.77575 23.83129 23.86566 23.87123 23.87366 23.89235 23.91185 23.92538 23.96601 24.05967 24.10570 35.45666 35.51416 35.58441 35.65244 49.89036 49.90548 49.92637 49.95118 50.01895 50.03939 50.06488 189.16440 189.34659 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 S S O O O O O O O N N N N 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 0.434043 -0.289997 -0.171184 -0.094305 -0.206066 -0.082405 -0.201603 -0.335553 -0.202881 -0.365597 -0.320911 -0.429745 0.037544 -0.369192 0.455332 -0.485851 0.078242 0.102703 -0.194759 0.210809 0.278111 0.017345 -0.162810 -0.179209 -0.171586 0.376077 0.179988 0.198410 0.210531 0.138078 0.194832 0.174452 0.173851 0.174385 0.172570 0.168437 0.155895 0.171687 0.160334 -0.00000 -4.2221 1.5877 -6.5466 7.9501 -121.8802 -148.6918 -164.1524 1.0928 -5.5607 -2.0685 23.0279 -3.7837 -19.2443 1.0928 -5.5607 -2.0685 -192.4292 62.5905 -42.4035 11.4765 -7.3612 -57.3408 -29.8359 5.7208 -33.6734 -20.6802 -7638.3518 -2764.2506 -1767.5264 84.1720 123.9517 143.8649 -56.9980 -17.7297 4.5783 -1640.6291 -1596.2912 -811.8173 74.6283 12.3876 84.8556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 APULGAR 2022-06-09T00:00:00.000 0 Wavefunction thiencarbazone_methyl CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2008.0454329 RMSD=7.949e-09 Dipole=-1.6149323,-0.0541959,-2.6781144 Quadrupole=17.1734084,-3.9236277,-13.2497807,1.3331807,-3.431655,-4.0613687 PG=C01 [X(C12H14N4O7S2)] 0 1.4676752752 0.0311007359 1.8962710261 0 3.6593167617 -1.6979537015 -1.3530901669 0 1.8666275328 1.3839910648 2.2508291896 0 1.6156817251 -1.0659310787 2.8354188699 0 -5.147217879 -1.1809723482 -1.0456931171 0 2.7080795792 2.6872124663 -1.5400288236 0 -0.4427780938 -1.9575093597 0.6955254306 0 -2.3461283972 1.835275482 1.0128329732 0 0.8140588777 2.1626267638 -0.4384413033 0 -0.1854140293 0.1798903029 1.5030224729 0 -2.1544724106 -0.4501361044 0.432225668 0 -4.0122512554 0.5856881266 -0.0527157651 0 -2.975778699 -1.3942637951 -0.191220889 0 2.263344861 -0.4270678939 0.3654221133 0 2.8051165252 -1.6736192096 0.1654167757 0 2.5172230848 0.5078301163 -0.7024857074 0 3.2815559454 -0.0481428714 -1.6882555576 0 -0.864688443 -0.8423568222 0.8716994245 0 2.7514656409 -2.9141416416 1.0023832542 0 -2.7715954229 0.8018957076 0.5351934273 0 -4.0519459473 -0.7292627617 -0.4518763517 0 1.9102319525 1.8550983251 -0.8437003481 0 -5.0465160101 1.5980542804 -0.194651468 0 -5.1179613429 -2.5753542986 -1.4293278546 0 2.170215502 4.0040160483 -1.779731313 0 -0.5062156079 1.1427831427 1.3807237951 0 3.6076974674 0.4272498883 -2.5997910379 0 3.2845881244 -2.7689435017 1.9431546157 0 1.7126897637 -3.1384347159 1.2477567607 0 3.1906927257 -3.7596387597 0.469921474 0 -4.6522768521 2.5194026715 0.2322852641 0 -5.9474818115 1.2985033311 0.3424186212 0 -5.2850071309 1.7516742364 -1.2479141524 0 -4.9762177573 -3.2031972772 -0.5481938627 0 -4.3063504166 -2.7522148478 -2.1369618216 0 -6.0842596978 -2.7635913 -1.8901920211 0 2.9414888907 4.5339238695 -2.3340535375 0 1.9613807088 4.502931317 -0.8325603857 0 1.249211197 3.9388332991 -2.3616318861 Gaussian 16 9-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C12H14N4O7S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4677,.0311,1.8963;3.6593,-1.698,-1.3531;1.8666,1.384,2.2508;1.6157,-1.0659,2.8354;-5.1472,-1.181,-1.0457;2.7081,2.6872,-1.54;-.4428,-1.9575,.6955;-2.3461,1.8353,1.0128;.8141,2.1626,-.4384;-.1854,.1799,1.503;-2.1545,-.4501,.4322;-4.0123,.5857,-.0527;-2.9758,-1.3943,-.1912;2.2633,-.4271,.3654;2.8051,-1.6736,.1654;2.5172,.5078,-.7025;3.2816,-.0481,-1.6883;-.8647,-.8424,.8717;2.7515,-2.9141,1.0024;-2.7716,.8019,.5352;-4.0519,-.7293,-.4519;1.9102,1.8551,-.8437;-5.0465,1.5981,-.1947;-5.118,-2.5754,-1.4293;2.1702,4.004,-1.7797;-.5062,1.1428,1.3807;3.6077,.4273,-2.5998;3.2846,-2.7689,1.9432;1.7127,-3.1384,1.2478;3.1907,-3.7596,.4699;-4.6523,2.5194,.2323;-5.9475,1.2985,.3424;-5.285,1.7517,-1.2479;-4.9762,-3.2032,-.5482;-4.3064,-2.7522,-2.137;-6.0843,-2.7636,-1.8902;2.9415,4.5339,-2.3341;1.9614,4.5029,-.8326;1.2492,3.9388,-2.3616; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinon #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 thiencarbazone_methyl CONF15 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 32 32 16 16 16 16 16 16 16 14 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 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 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 675 A 650 A 650 1040 675 101 101 2743.9125130187 39 39 39 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 -0.0472646027 0.000000 4.283838 0.000000 1.454368 5.069552 0.000000 1.451683 4.703138 2.531173 0.000000 7.340374 8.827050 8.163340 7.798274 0.000000 4.516823 4.491044 4.095978 5.867194 8.770001 0.000000 3.007689 4.592535 4.349477 3.100212 5.076082 6.041444 0.000000 4.310523 7.358442 4.414024 5.237820 4.602324 5.726074 4.255425 0.000000 3.228235 4.882229 2.991045 4.667370 6.861868 2.252998 4.454328 3.492870 0.000000 1.705722 5.144476 2.493982 2.563454 5.741724 4.890719 2.299297 2.765732 2.949487 0.000000 3.936365 6.208425 4.779183 4.513159 3.416854 6.113686 2.295953 2.365786 4.049292 2.328246 0.000000 5.842577 8.109189 6.364340 6.537798 2.322766 7.196621 4.446218 2.339408 5.092032 4.150865 2.181615 0.000000 5.112100 6.742897 6.093538 5.509071 2.343238 7.126288 2.742199 3.503731 5.203408 3.624163 1.398073 2.239122 0.000000 1.785079 2.552875 2.644254 2.632204 7.581297 3.677944 3.126391 5.175382 3.074597 2.767481 4.418383 6.370528 5.356653 0.000000 2.773207 1.742445 3.818205 2.985457 8.059101 4.683462 3.303094 6.290134 4.364142 3.764035 5.115234 7.185301 5.798619 1.373830 0.000000 2.842949 2.567712 3.148492 3.975710 7.855794 2.342565 4.098041 5.325093 2.389318 3.503721 4.902041 6.562187 5.835445 1.441844 2.365345 0.000000 4.018118 1.725374 4.423734 4.926932 8.528799 2.798752 4.816509 6.520274 3.540915 4.717641 5.848798 7.501757 6.573233 2.323345 2.511029 1.365669 0.000000 2.693064 5.113547 3.784007 3.171501 4.704372 5.571262 1.205243 3.063380 3.683013 1.380207 1.417927 3.577850 2.427159 3.195837 3.828485 3.967164 4.937154 0.000000 3.334907 2.802064 4.562401 2.840054 8.341924 6.151497 3.348507 6.967247 5.621663 4.295222 5.519477 7.688297 6.044506 2.613335 1.497427 3.830318 3.966671 4.169645 0.000000 4.518636 7.153425 4.979493 5.294149 3.474845 6.155307 3.614334 1.215333 3.956826 2.830533 1.399652 1.389824 2.322173 5.185537 6.112661 5.439662 6.504378 2.540295 6.673185 0.000000 6.046335 7.823945 6.841050 6.560614 1.325247 7.652080 3.981358 3.410578 5.660495 4.426992 2.111860 1.374773 1.291628 6.375123 6.949256 6.689334 7.468119 3.453006 7.292117 2.226668 0.000000 3.321185 3.992863 3.130488 4.706919 7.685449 1.346792 4.737283 4.643674 1.208472 3.564430 4.843956 6.108426 5.903997 2.606712 3.777695 1.484423 2.493217 4.233089 5.182794 4.993004 6.509993 0.000000 7.018689 9.380681 7.336058 7.788647 2.908161 7.945443 5.884628 2.967556 5.892751 5.340749 3.598885 1.454213 3.638947 7.605844 8.513614 7.658762 8.619606 4.957862 9.088527 2.518294 2.543961 6.991686 0.000000 7.824566 8.821352 8.832013 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7.681421 6.161938 7.980030 2.648350 7.612874 10.028726 1.090716 4.719985 4.737578 7.895292 7.923386 8.454450 6.986326 8.613887 7.762221 10.372828 9.675901 10.892808 1.793336 0.000000 5.783411 6.212820 5.308787 7.224355 8.298097 2.090427 6.853896 5.360824 2.653852 5.578831 6.217214 6.652643 7.141649 5.246559 6.348735 4.016516 4.525466 6.146770 7.780529 5.865054 7.317141 2.661394 7.057707 9.156676 1.091378 4.990455 4.236791 8.226069 7.958029 8.429325 6.600814 8.128691 6.979974 9.646405 8.699705 9.946082 1.794073 1.778609 0.000000 C12H14N4O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 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0.2803819 0.1263597 0.1122607 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= 650 RedAO= T EigKep= 2.86D-06 NBF= 650 NBsUse= 648 1.00D-06 EigRej= 8.96D-07 NBFU= 648 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= 653 653 653 653 653 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2008.04543288351 -2008.04543288 1 2.002524070451e+03 -1.021699410036e+04 3.462559348606e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773944358 LenY= 3773488058 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 4.8039 258.09 0.0017 0.000 101 102 0.69304 -2007.86889105 2 Singlet-A 5.0581 245.12 0.0249 0.000 98 102 -0.17842 99 102 -0.11103 99 103 -0.14934 100 102 0.57246 100 103 -0.21275 101 102 -0.10965 3 Singlet-A 5.1404 241.19 0.0323 0.000 97 102 -0.10904 98 102 -0.26174 99 102 0.30886 100 103 0.11530 101 103 0.52021 4 Singlet-A 5.1660 240.00 0.0324 0.000 97 102 0.15051 98 102 0.34468 98 103 -0.15663 99 102 -0.23695 100 102 0.12199 100 103 -0.16105 101 103 0.44488 5 Singlet-A 5.3612 231.26 0.0139 0.000 97 102 0.10014 98 102 0.23364 99 102 0.24939 100 102 0.31877 100 103 0.47016 6 Singlet-A 5.4409 227.88 0.1011 0.000 100 104 0.19553 100 106 -0.13161 101 104 0.64569 7 Singlet-A 5.5741 222.43 0.0396 0.000 100 104 0.54151 100 106 -0.30785 101 104 -0.22624 101 106 -0.13165 8 Singlet-A 5.6342 220.06 0.1423 0.000 98 102 0.23473 99 102 0.38241 99 103 -0.34865 99 104 0.13642 100 103 -0.32921 100 106 -0.11079 9 Singlet-A 5.6991 217.55 0.0064 0.000 101 105 0.66954 101 106 0.14375 101 111 -0.10992 10 Singlet-A 5.7798 214.51 0.0094 0.000 95 104 -0.12410 97 103 0.32850 97 104 0.41099 98 103 -0.17282 98 104 -0.14604 99 103 0.15805 100 106 -0.21875 101 106 -0.10409 PT47072.300S Thu Jun 9 15:51:20 2022 -89.07920 -88.90333 -19.20507 -19.18197 -19.12434 -19.12394 -19.12270 -19.12234 -19.11571 -14.41328 -14.39907 -14.36202 -14.35621 -10.33452 -10.33359 -10.32468 -10.32004 -10.25115 -10.24286 -10.23616 -10.23370 -10.22712 -10.22436 -10.21893 -10.17771 -8.13961 -7.98956 -6.10295 -6.10167 -6.10076 -5.95236 -5.94855 -5.94570 -1.14739 -1.13379 -1.12341 -1.11004 -1.07714 -1.04636 -1.03635 -1.02011 -0.97184 -0.94070 -0.91827 -0.86035 -0.80259 -0.78671 -0.76954 -0.76610 -0.74752 -0.70864 -0.69090 -0.66106 -0.63610 -0.63044 -0.62262 -0.58719 -0.58067 -0.57212 -0.54624 -0.54380 -0.54214 -0.51947 -0.51268 -0.49694 -0.49667 -0.49127 -0.48144 -0.48087 -0.47219 -0.46705 -0.46299 -0.45704 -0.45347 -0.44153 -0.43900 -0.43310 -0.42786 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1.01487 1.02129 1.02852 1.03323 1.04013 1.05328 1.05655 1.06201 1.06666 1.08426 1.09072 1.09428 1.11268 1.11763 1.12891 1.13569 1.14370 1.15266 1.15852 1.16686 1.16957 1.18034 1.18057 1.20080 1.21160 1.21478 1.22270 1.23040 1.23371 1.23893 1.24257 1.25031 1.25473 1.26298 1.27274 1.27803 1.29166 1.29857 1.30387 1.31361 1.31741 1.32554 1.33797 1.33901 1.35230 1.36407 1.36705 1.37578 1.39201 1.40598 1.41324 1.41864 1.42310 1.42420 1.43064 1.43532 1.44067 1.45459 1.46693 1.47314 1.47722 1.48467 1.50220 1.52060 1.52853 1.53079 1.54427 1.55004 1.56359 1.56911 1.58215 1.58936 1.59326 1.60622 1.61680 1.62280 1.63117 1.64247 1.65182 1.66990 1.67551 1.67629 1.68190 1.68659 1.68700 1.69510 1.70385 1.71386 1.72066 1.73143 1.74102 1.75668 1.76483 1.77504 1.78672 1.79386 1.79864 1.80207 1.82208 1.82596 1.83520 1.84954 1.85242 1.86265 1.87063 1.88695 1.89664 1.92542 1.95225 1.95592 1.96775 1.97752 1.98040 1.98528 1.99473 2.01276 2.02988 2.03180 2.03850 2.05706 2.06473 2.07145 2.07908 2.09658 2.09818 2.10963 2.11216 2.11768 2.12822 2.14126 2.15561 2.17175 2.17677 2.18601 2.19424 2.20605 2.21939 2.23576 2.26288 2.28513 2.33271 2.37708 2.39342 2.40392 2.41261 2.41605 2.42363 2.44823 2.45196 2.45987 2.47138 2.48209 2.48697 2.50533 2.51073 2.51993 2.52922 2.53848 2.54065 2.54275 2.54469 2.55519 2.57689 2.58535 2.59603 2.61320 2.62444 2.62693 2.63776 2.63899 2.66015 2.68662 2.69316 2.70688 2.72597 2.72794 2.76168 2.78243 2.80029 2.80311 2.80950 2.81437 2.81831 2.82701 2.83631 2.84479 2.85857 2.86599 2.87523 2.88121 2.88977 2.89478 2.90073 2.90138 2.91065 2.93370 2.94360 2.94972 2.95858 2.97144 2.98849 3.00585 3.01052 3.01196 3.01641 3.03762 3.05195 3.06436 3.07056 3.08243 3.10899 3.11393 3.14257 3.17309 3.18505 3.20173 3.21121 3.21556 3.22017 3.22701 3.25824 3.33114 3.35655 3.36693 3.37247 3.37774 3.42270 3.43700 3.46493 3.48426 3.51431 3.55453 3.57128 3.58636 3.59636 3.60497 3.62163 3.66282 3.67923 3.71822 3.72083 3.74798 3.75096 3.76782 3.79583 3.80419 3.83155 3.83427 3.84014 3.84624 3.92620 3.94517 3.96843 3.98428 4.01166 4.03984 4.05052 4.05143 4.05591 4.11327 4.17832 4.26000 4.34253 4.41159 4.55442 4.68542 4.80222 4.95105 4.96519 5.00337 5.06272 5.07973 5.08294 5.08923 5.11248 5.12410 5.12745 5.14993 5.20081 5.24105 5.27437 5.34485 5.35633 5.36693 5.38577 5.49350 5.63121 5.74768 5.85161 5.86358 5.89661 7.99137 8.23161 17.27432 17.39324 17.44610 17.46566 17.51160 17.60522 23.55275 23.77575 23.83129 23.86566 23.87123 23.87366 23.89235 23.91185 23.92538 23.96601 24.05967 24.10570 35.45666 35.51416 35.58441 35.65244 49.89036 49.90548 49.92637 49.95118 50.01895 50.03939 50.06488 189.16440 189.34659 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 S S O O O O O O O N N N N 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 0.434043 -0.289997 -0.171184 -0.094305 -0.206066 -0.082405 -0.201603 -0.335553 -0.202881 -0.365597 -0.320911 -0.429745 0.037544 -0.369192 0.455332 -0.485851 0.078242 0.102703 -0.194759 0.210809 0.278111 0.017345 -0.162810 -0.179209 -0.171586 0.376077 0.179988 0.198410 0.210531 0.138078 0.194832 0.174452 0.173851 0.174385 0.172570 0.168437 0.155895 0.171687 0.160334 -0.00000 -4.2221 1.5877 -6.5466 7.9501 -121.8802 -148.6918 -164.1524 1.0928 -5.5607 -2.0685 23.0279 -3.7837 -19.2443 1.0928 -5.5607 -2.0685 -192.4292 62.5905 -42.4035 11.4765 -7.3612 -57.3408 -29.8359 5.7208 -33.6734 -20.6802 -7638.3518 -2764.2506 -1767.5264 84.1720 123.9517 143.8649 -56.9980 -17.7297 4.5783 -1640.6291 -1596.2912 -811.8173 74.6283 12.3876 84.8556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 APULGAR 2022-06-09T00:00:00.000 0 Electronic spectrum thiencarbazone_methyl CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2008.0454329 RMSD=7.170e-09 PG=C01[X(C12H14N4O7S2)] 0 1.4676752752 0.0311007359 1.8962710261 0 3.6593167617 -1.6979537015 -1.3530901669 0 1.8666275328 1.3839910648 2.2508291896 0 1.6156817251 -1.0659310787 2.8354188699 0 -5.147217879 -1.1809723482 -1.0456931171 0 2.7080795792 2.6872124663 -1.5400288236 0 -0.4427780938 -1.9575093597 0.6955254306 0 -2.3461283972 1.835275482 1.0128329732 0 0.8140588777 2.1626267638 -0.4384413033 0 -0.1854140293 0.1798903029 1.5030224729 0 -2.1544724106 -0.4501361044 0.432225668 0 -4.0122512554 0.5856881266 -0.0527157651 0 -2.975778699 -1.3942637951 -0.191220889 0 2.263344861 -0.4270678939 0.3654221133 0 2.8051165252 -1.6736192096 0.1654167757 0 2.5172230848 0.5078301163 -0.7024857074 0 3.2815559454 -0.0481428714 -1.6882555576 0 -0.864688443 -0.8423568222 0.8716994245 0 2.7514656409 -2.9141416416 1.0023832542 0 -2.7715954229 0.8018957076 0.5351934273 0 -4.0519459473 -0.7292627617 -0.4518763517 0 1.9102319525 1.8550983251 -0.8437003481 0 -5.0465160101 1.5980542804 -0.194651468 0 -5.1179613429 -2.5753542986 -1.4293278546 0 2.170215502 4.0040160483 -1.779731313 0 -0.5062156079 1.1427831427 1.3807237951 0 3.6076974674 0.4272498883 -2.5997910379 0 3.2845881244 -2.7689435017 1.9431546157 0 1.7126897637 -3.1384347159 1.2477567607 0 3.1906927257 -3.7596387597 0.469921474 0 -4.6522768521 2.5194026715 0.2322852641 0 -5.9474818115 1.2985033311 0.3424186212 0 -5.2850071309 1.7516742364 -1.2479141524 0 -4.9762177573 -3.2031972772 -0.5481938627 0 -4.3063504166 -2.7522148478 -2.1369618216 0 -6.0842596978 -2.7635913 -1.8901920211 0 2.9414888907 4.5339238695 -2.3340535375 0 1.9613807088 4.502931317 -0.8325603857 0 1.249211197 3.9388332991 -2.3616318861 Gaussian 16 9-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C12H14N4O7S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4677,.0311,1.8963;3.6593,-1.698,-1.3531;1.8666,1.384,2.2508;1.6157,-1.0659,2.8354;-5.1472,-1.181,-1.0457;2.7081,2.6872,-1.54;-.4428,-1.9575,.6955;-2.3461,1.8353,1.0128;.8141,2.1626,-.4384;-.1854,.1799,1.503;-2.1545,-.4501,.4322;-4.0123,.5857,-.0527;-2.9758,-1.3943,-.1912;2.2633,-.4271,.3654;2.8051,-1.6736,.1654;2.5172,.5078,-.7025;3.2816,-.0481,-1.6883;-.8647,-.8424,.8717;2.7515,-2.9141,1.0024;-2.7716,.8019,.5352;-4.0519,-.7293,-.4519;1.9102,1.8551,-.8437;-5.0465,1.5981,-.1947;-5.118,-2.5754,-1.4293;2.1702,4.004,-1.7797;-.5062,1.1428,1.3807;3.6077,.4273,-2.5998;3.2846,-2.7689,1.9432;1.7127,-3.1384,1.2478;3.1907,-3.7596,.4699;-4.6523,2.5194,.2323;-5.9475,1.2985,.3424;-5.285,1.7517,-1.2479;-4.9762,-3.2032,-.5482;-4.3064,-2.7522,-2.137;-6.0843,-2.7636,-1.8902;2.9415,4.5339,-2.3341;1.9614,4.5029,-.8326;1.2492,3.9388,-2.3616; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinon #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 thiencarbazone_methyl CONF15 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 32 32 16 16 16 16 16 16 16 14 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 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 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 1267 A 1117 A 1117 1632 1267 101 101 2743.9125130187 39 39 39 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 -0.0472646027 0.000000 4.283838 0.000000 1.454368 5.069552 0.000000 1.451683 4.703138 2.531173 0.000000 7.340374 8.827050 8.163340 7.798274 0.000000 4.516823 4.491044 4.095978 5.867194 8.770001 0.000000 3.007689 4.592535 4.349477 3.100212 5.076082 6.041444 0.000000 4.310523 7.358442 4.414024 5.237820 4.602324 5.726074 4.255425 0.000000 3.228235 4.882229 2.991045 4.667370 6.861868 2.252998 4.454328 3.492870 0.000000 1.705722 5.144476 2.493982 2.563454 5.741724 4.890719 2.299297 2.765732 2.949487 0.000000 3.936365 6.208425 4.779183 4.513159 3.416854 6.113686 2.295953 2.365786 4.049292 2.328246 0.000000 5.842577 8.109189 6.364340 6.537798 2.322766 7.196621 4.446218 2.339408 5.092032 4.150865 2.181615 0.000000 5.112100 6.742897 6.093538 5.509071 2.343238 7.126288 2.742199 3.503731 5.203408 3.624163 1.398073 2.239122 0.000000 1.785079 2.552875 2.644254 2.632204 7.581297 3.677944 3.126391 5.175382 3.074597 2.767481 4.418383 6.370528 5.356653 0.000000 2.773207 1.742445 3.818205 2.985457 8.059101 4.683462 3.303094 6.290134 4.364142 3.764035 5.115234 7.185301 5.798619 1.373830 0.000000 2.842949 2.567712 3.148492 3.975710 7.855794 2.342565 4.098041 5.325093 2.389318 3.503721 4.902041 6.562187 5.835445 1.441844 2.365345 0.000000 4.018118 1.725374 4.423734 4.926932 8.528799 2.798752 4.816509 6.520274 3.540915 4.717641 5.848798 7.501757 6.573233 2.323345 2.511029 1.365669 0.000000 2.693064 5.113547 3.784007 3.171501 4.704372 5.571262 1.205243 3.063380 3.683013 1.380207 1.417927 3.577850 2.427159 3.195837 3.828485 3.967164 4.937154 0.000000 3.334907 2.802064 4.562401 2.840054 8.341924 6.151497 3.348507 6.967247 5.621663 4.295222 5.519477 7.688297 6.044506 2.613335 1.497427 3.830318 3.966671 4.169645 0.000000 4.518636 7.153425 4.979493 5.294149 3.474845 6.155307 3.614334 1.215333 3.956826 2.830533 1.399652 1.389824 2.322173 5.185537 6.112661 5.439662 6.504378 2.540295 6.673185 0.000000 6.046335 7.823945 6.841050 6.560614 1.325247 7.652080 3.981358 3.410578 5.660495 4.426992 2.111860 1.374773 1.291628 6.375123 6.949256 6.689334 7.468119 3.453006 7.292117 2.226668 0.000000 3.321185 3.992863 3.130488 4.706919 7.685449 1.346792 4.737283 4.643674 1.208472 3.564430 4.843956 6.108426 5.903997 2.606712 3.777695 1.484423 2.493217 4.233089 5.182794 4.993004 6.509993 0.000000 7.018689 9.380681 7.336058 7.788647 2.908161 7.945443 5.884628 2.967556 5.892751 5.340749 3.598885 1.454213 3.638947 7.605844 8.513614 7.658762 8.619606 4.957862 9.088527 2.518294 2.543961 6.991686 0.000000 7.824566 8.821352 8.832013 8.112236 1.446490 9.431531 5.172434 5.753335 7.656317 6.365538 4.094411 3.620752 2.741684 7.894298 8.132128 8.266218 8.775291 5.136958 8.243535 4.557477 2.345177 8.328708 4.352800 0.000000 5.458078 5.908630 4.816857 6.878334 8.998208 1.442472 6.963793 5.735784 2.651214 5.563219 6.590535 7.272582 7.625356 4.923907 6.035084 3.674805 4.202789 6.303020 7.479233 6.327238 7.929844 2.358303 7.770608 9.824888 0.000000 2.323332 5.735432 2.538828 3.390723 5.729419 4.609528 3.175742 2.000042 2.468313 1.022269 2.480684 3.828497 3.873804 3.341517 4.513758 3.726139 5.018381 2.080478 5.216730 2.441940 4.408535 3.360755 4.827360 6.556610 5.033728 0.000000 4.995118 2.464431 5.241679 5.978229 9.036047 2.653270 5.740430 7.105043 3.935401 5.593028 6.570048 8.035939 7.243016 3.365952 3.564290 2.189839 1.078547 5.802188 4.987353 7.117855 8.038731 2.829133 9.058195 9.301760 3.941080 5.768949 0.000000 3.338206 3.486068 4.399107 2.545906 9.085715 6.498813 4.013510 7.332755 6.007986 4.574959 6.102717 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6.281980 7.681421 6.161938 7.980030 2.648350 7.612874 10.028726 1.090716 4.719985 4.737578 7.895292 7.923386 8.454450 6.986326 8.613887 7.762221 10.372828 9.675901 10.892808 1.793336 0.000000 5.783411 6.212820 5.308787 7.224355 8.298097 2.090427 6.853896 5.360824 2.653852 5.578831 6.217214 6.652643 7.141649 5.246559 6.348735 4.016516 4.525466 6.146770 7.780529 5.865054 7.317141 2.661394 7.057707 9.156676 1.091378 4.990455 4.236791 8.226069 7.958029 8.429325 6.600814 8.128691 6.979974 9.646405 8.699705 9.946082 1.794073 1.778609 0.000000 C12H14N4O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5259,-.431,1.7314;3.5448,-1.5401,-1.8804;2.0176,.7865,2.3569;1.619,-1.7126,2.4069;-5.2033,-.5805,-1.197;2.8758,2.8296,-1.0878;-.5295,-1.9944,.1897;-2.178,1.745,1.3761;.9712,2.1916,-.0673;-.1206,-.1026,1.4308;-2.1445,-.367,.3106;-3.9396,.8578,.1181;-3.0357,-1.1028,-.4761;2.2638,-.5922,.114;2.7203,-1.7955,-.3668;2.559,.5356,-.7345;3.2687,.1626,-1.8401;-.8753,-.9211,.6151;2.6011,-3.1827,.1842;-2.6775,.8671,.7002;-4.071,-.3344,-.5539;2.038,1.9149,-.563;-4.9085,1.9364,.2298;-5.2709,-1.8575,-1.873;2.4201,4.1965,-1.0212;-.3806,.8812,1.529;3.6091,.8044,-2.6373;3.1587,-3.2772,1.1173;1.5544,-3.3929,.4074;2.9755,-3.9169,-.5313;-4.4483,2.7179,.833;-5.8176,1.5813,.7172;-5.1548,2.3289,-.7577;-5.1548,-2.669,-1.1528;-4.4847,-1.9243,-2.6269;-6.2551,-1.8835,-2.3336;3.2143,4.7874,-1.4717;2.2604,4.4893,.0173;1.4869,4.314,-1.5747; 0.2803819 0.1263597 0.1122607 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= 1117 RedAO= T EigKep= 1.69D-06 NBF= 1117 NBsUse= 1115 1.00D-06 EigRej= 5.57D-07 NBFU= 1115 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= 1219 1219 1219 1219 1219 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2008.04951310434 -2008.19187178111 -0.142358676779 -2008.18703795263 0.004833828481 -2008.19492819366 -0.007890241031 -2008.19513341055 -0.000205216887 -2008.19515996035 -0.000026549802 -2008.19516639439 -0.000006434039 -2008.19516686782 -0.000000473433 -2008.19516692943 -0.000000061606 -2008.19516693854 -0.000000009113 -2008.19516693875 -0.000000000207 -2008.19516693887 -0.000000000117 -2008.19516693864 0.000000000228 -2008.19516694 13 2.001909858686e+03 -1.021752836779e+04 3.463558093750e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771631450 LenY= 3770024894 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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2.42709 2.44466 2.44543 2.46682 2.47834 2.49271 2.50324 2.51038 2.52325 2.52603 2.53250 2.53844 2.55229 2.56455 2.57915 2.58722 2.60969 2.63297 2.66509 2.67116 2.69395 2.71065 2.72023 2.73164 2.73381 2.74533 2.75293 2.76363 2.76862 2.77331 2.78739 2.79886 2.80143 2.81057 2.82429 2.82588 2.84273 2.84402 2.86131 2.86917 2.87107 2.88170 2.88993 2.89664 2.89959 2.90328 2.90468 2.91495 2.91758 2.92409 2.94193 2.94374 2.94716 2.95300 2.95692 2.95972 2.97838 2.97955 2.98790 2.98906 2.99654 3.00995 3.01553 3.02202 3.02535 3.03459 3.04020 3.04998 3.06152 3.07476 3.07905 3.08096 3.09312 3.10948 3.12015 3.13965 3.14518 3.15070 3.16998 3.18578 3.18915 3.19858 3.20784 3.21658 3.22377 3.23014 3.23569 3.25466 3.25595 3.26363 3.26665 3.27609 3.28458 3.29345 3.29821 3.30870 3.32196 3.33196 3.34461 3.35260 3.35831 3.37087 3.38194 3.38351 3.39125 3.39799 3.40540 3.41858 3.42269 3.43572 3.44807 3.45536 3.46607 3.46953 3.49192 3.49345 3.50341 3.52074 3.52641 3.53180 3.54240 3.54418 3.55254 3.55674 3.57282 3.57567 3.58219 3.58674 3.59213 3.59475 3.60709 3.62516 3.63057 3.64077 3.64794 3.65192 3.65588 3.66523 3.66988 3.68442 3.68636 3.69202 3.70597 3.71456 3.71976 3.73496 3.73758 3.74268 3.75467 3.75578 3.76065 3.76905 3.77558 3.78859 3.79237 3.79687 3.81384 3.82266 3.83494 3.84567 3.85021 3.85719 3.86846 3.87255 3.88924 3.89392 3.90673 3.91997 3.92605 3.95427 3.95999 3.97835 3.99258 4.00346 4.01166 4.02932 4.03087 4.04895 4.05696 4.06506 4.06957 4.08555 4.09782 4.11801 4.13101 4.14154 4.16117 4.17450 4.19165 4.20406 4.20617 4.20883 4.21499 4.22751 4.22920 4.24073 4.24489 4.25022 4.25376 4.26910 4.27330 4.27422 4.30285 4.31353 4.32164 4.33068 4.33756 4.34854 4.35408 4.35903 4.37910 4.37954 4.38354 4.38716 4.40032 4.40468 4.41874 4.41955 4.42149 4.42439 4.43258 4.45934 4.46510 4.47884 4.47975 4.49663 4.50221 4.50395 4.51588 4.52326 4.55660 4.56487 4.57370 4.58501 4.60127 4.62719 4.64894 4.65383 4.66748 4.68373 4.69600 4.71136 4.71505 4.72306 4.74596 4.75874 4.76670 4.78445 4.79643 4.80171 4.82829 4.84920 4.85102 4.86862 4.91252 4.94928 4.96236 5.00568 5.01474 5.03796 5.04167 5.05081 5.05532 5.06131 5.06929 5.07859 5.08688 5.09364 5.09656 5.10670 5.11648 5.12862 5.13345 5.15796 5.16110 5.17078 5.17661 5.18375 5.19368 5.20233 5.21317 5.23033 5.23365 5.23387 5.23978 5.27893 5.30150 5.31724 5.33805 5.34834 5.35201 5.36965 5.37637 5.38845 5.39220 5.39813 5.42881 5.44159 5.45558 5.47046 5.48157 5.48733 5.52274 5.53441 5.56654 5.59619 5.60923 5.62242 5.63254 5.63680 5.64863 5.66373 5.66441 5.68553 5.69300 5.70827 5.71463 5.72095 5.72346 5.73178 5.74771 5.75214 5.75585 5.77162 5.77915 5.79191 5.80579 5.83084 5.83269 5.83678 5.85509 5.87044 5.88437 5.89464 5.92508 5.93802 5.99623 6.00060 6.00991 6.01881 6.05674 6.13692 6.14368 6.15959 6.20255 6.25075 6.34354 6.36181 6.36554 6.37610 6.39206 6.39973 6.47084 6.52280 6.55640 6.69671 6.71111 6.81351 6.84812 6.92294 6.95760 6.98443 7.00598 7.13480 7.16075 7.17067 7.18696 7.19328 7.21874 7.22116 7.24353 7.25881 7.26195 7.27480 7.30923 7.31420 7.31913 7.33199 7.35456 7.35814 7.36598 7.37175 7.37676 7.41436 7.41757 7.42158 7.43626 7.45725 7.49580 7.56811 7.57083 7.63608 7.65273 7.68189 7.71458 7.73108 7.74552 7.79886 7.84977 7.87733 7.90447 7.92185 7.92487 7.93596 7.94554 7.96525 7.99599 8.02377 8.03776 8.07541 8.07790 8.10082 8.11086 8.16715 8.17527 8.21699 8.26694 8.27739 8.31115 8.36555 8.37999 8.40281 8.56640 8.66322 8.69671 9.25032 10.14980 10.33651 10.46871 10.48956 10.49904 10.51067 10.57463 10.60481 10.66038 10.68589 10.74790 10.80894 10.91277 11.04781 11.12203 11.12447 11.31389 11.38848 11.53095 12.23645 14.37311 14.38560 14.38944 14.39581 14.41167 14.42486 14.42711 14.43668 14.45605 14.46135 14.47009 14.48960 14.49727 14.49926 14.50333 14.50994 14.51450 14.51723 14.53303 14.56144 14.68276 14.68580 14.70532 14.71149 14.78358 14.83080 14.88251 14.91630 14.94596 14.99754 15.06978 15.08005 15.09428 15.12736 15.22446 17.46331 17.88239 17.93590 17.95998 18.00149 18.33365 24.04556 24.27289 24.29701 24.37333 24.44583 24.68303 25.12970 25.14743 25.22314 25.26248 25.40295 25.52784 36.01345 36.07976 36.20458 36.30449 50.10825 50.21248 50.22492 50.26011 50.48305 50.50110 50.51828 189.60385 190.27441 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 S S O O O O O O O N N N N 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 1.060283 -0.342046 -0.534289 -0.550139 -0.583037 -0.546307 -0.723487 -0.774259 -0.663442 -0.564390 -0.725805 -0.825344 -0.588634 0.129220 0.437214 0.237710 -0.394615 1.297087 -0.533410 1.144393 1.261673 0.602793 -0.148349 -0.108612 -0.032870 0.317459 0.166660 0.189498 0.204359 0.133553 0.184661 0.155903 0.155316 0.170209 0.168967 0.153718 0.143519 0.166172 0.158667 -0.00000 -4.2732 1.6095 -6.3413 7.8142 -120.7151 -148.4336 -162.9863 1.2129 -5.2129 -2.1402 23.3299 -4.3886 -18.9413 1.2129 -5.2129 -2.1402 -191.9646 59.7630 -38.4146 11.9010 -5.1247 -55.9313 -28.9537 5.6545 -31.2196 -19.9908 -7590.3047 -2779.0701 -1753.5025 86.5914 129.3608 138.7740 -56.4420 -13.0256 2.5434 -1643.4549 -1591.1297 -807.1666 70.2834 13.3154 83.0282 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 APULGAR 2022-06-09T00:00:00.000 0 Single Point thiencarbazone_methyl CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2008.1951669 RMSD=2.656e-09 Dipole=-1.637976,-0.0297264,-2.6015076 Quadrupole=17.3688643,-4.3431134,-13.0257509,1.5159736,-3.2054182,-3.9492164 PG=C01 [X(C12H14N4O7S2)] 0 1.4676752752 0.0311007359 1.8962710261 0 3.6593167617 -1.6979537015 -1.3530901669 0 1.8666275328 1.3839910648 2.2508291896 0 1.6156817251 -1.0659310787 2.8354188699 0 -5.147217879 -1.1809723482 -1.0456931171 0 2.7080795792 2.6872124663 -1.5400288236 0 -0.4427780938 -1.9575093597 0.6955254306 0 -2.3461283972 1.835275482 1.0128329732 0 0.8140588777 2.1626267638 -0.4384413033 0 -0.1854140293 0.1798903029 1.5030224729 0 -2.1544724106 -0.4501361044 0.432225668 0 -4.0122512554 0.5856881266 -0.0527157651 0 -2.975778699 -1.3942637951 -0.191220889 0 2.263344861 -0.4270678939 0.3654221133 0 2.8051165252 -1.6736192096 0.1654167757 0 2.5172230848 0.5078301163 -0.7024857074 0 3.2815559454 -0.0481428714 -1.6882555576 0 -0.864688443 -0.8423568222 0.8716994245 0 2.7514656409 -2.9141416416 1.0023832542 0 -2.7715954229 0.8018957076 0.5351934273 0 -4.0519459473 -0.7292627617 -0.4518763517 0 1.9102319525 1.8550983251 -0.8437003481 0 -5.0465160101 1.5980542804 -0.194651468 0 -5.1179613429 -2.5753542986 -1.4293278546 0 2.170215502 4.0040160483 -1.779731313 0 -0.5062156079 1.1427831427 1.3807237951 0 3.6076974674 0.4272498883 -2.5997910379 0 3.2845881244 -2.7689435017 1.9431546157 0 1.7126897637 -3.1384347159 1.2477567607 0 3.1906927257 -3.7596387597 0.469921474 0 -4.6522768521 2.5194026715 0.2322852641 0 -5.9474818115 1.2985033311 0.3424186212 0 -5.2850071309 1.7516742364 -1.2479141524 0 -4.9762177573 -3.2031972772 -0.5481938627 0 -4.3063504166 -2.7522148478 -2.1369618216 0 -6.0842596978 -2.7635913 -1.8901920211 0 2.9414888907 4.5339238695 -2.3340535375 0 1.9613807088 4.502931317 -0.8325603857 0 1.249211197 3.9388332991 -2.3616318861